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 2vcq_1_C 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 0.000 177.097 177.300 -0.338 0.000 1.155 2 P CA 0.000 62.892 63.100 -0.348 0.000 0.800 2 P CB 0.000 31.262 31.700 -0.730 0.000 0.726 3 N N 1.060 119.604 118.700 -0.260 0.000 3.243 3 N HA 0.021 4.755 4.740 -0.011 0.000 0.310 3 N C -0.646 174.816 175.510 -0.080 0.000 1.313 3 N CA -0.157 52.814 53.050 -0.131 0.000 1.204 3 N CB -0.628 37.811 38.487 -0.079 0.000 1.483 3 N HN 0.322 nan 8.380 nan 0.000 0.553 4 Y N 0.852 121.158 120.300 0.010 0.000 2.721 4 Y HA 0.001 4.543 4.550 -0.014 0.000 0.329 4 Y C 1.066 176.998 175.900 0.054 0.000 1.211 4 Y CA 0.352 58.474 58.100 0.037 0.000 1.512 4 Y CB 0.470 38.903 38.460 -0.045 0.000 1.249 4 Y HN 0.230 nan 8.280 nan 0.000 0.549 5 K N 4.558 125.127 120.400 0.281 0.000 2.579 5 K HA 0.416 4.729 4.320 -0.011 0.000 0.250 5 K C -1.932 174.833 176.600 0.275 0.000 0.952 5 K CA -0.952 55.468 56.287 0.222 0.000 0.857 5 K CB 0.819 33.394 32.500 0.125 0.000 1.123 5 K HN 0.576 nan 8.250 nan 0.000 0.433 6 L N 3.548 124.974 121.223 0.339 0.000 2.275 6 L HA 0.451 4.784 4.340 -0.011 0.000 0.288 6 L C -1.013 176.033 176.870 0.294 0.000 1.046 6 L CA 0.512 55.544 54.840 0.321 0.000 0.805 6 L CB 1.634 43.930 42.059 0.395 0.000 1.193 6 L HN 0.565 nan 8.230 nan 0.000 0.426 7 T N 5.335 120.037 114.554 0.246 0.000 2.792 7 T HA 0.572 4.916 4.350 -0.011 0.000 0.280 7 T C -1.441 173.362 174.700 0.172 0.000 0.990 7 T CA -0.156 62.075 62.100 0.218 0.000 0.960 7 T CB 0.904 69.922 68.868 0.250 0.000 0.939 7 T HN 0.551 nan 8.240 nan 0.000 0.439 8 Y N 1.736 121.968 120.300 -0.114 0.000 2.871 8 Y HA 0.575 5.120 4.550 -0.009 0.000 0.331 8 Y C -1.544 174.177 175.900 -0.298 0.000 1.378 8 Y CA -2.032 55.917 58.100 -0.251 0.000 1.079 8 Y CB 0.737 39.144 38.460 -0.088 0.000 1.441 8 Y HN 0.546 nan 8.280 nan 0.000 0.446 9 F N 1.388 120.887 119.950 -0.752 0.000 2.426 9 F HA 0.177 4.697 4.527 -0.011 0.000 0.309 9 F C 0.949 176.643 175.800 -0.178 0.000 1.246 9 F CA -0.062 57.638 58.000 -0.501 0.000 1.229 9 F CB 0.179 38.783 39.000 -0.661 0.000 1.255 9 F HN 0.447 nan 8.300 nan 0.000 0.558 10 N N 2.213 120.983 118.700 0.117 0.000 3.050 10 N HA 0.270 5.003 4.740 -0.011 0.000 0.289 10 N C -1.274 174.292 175.510 0.095 0.000 1.209 10 N CA -0.044 53.065 53.050 0.098 0.000 1.154 10 N CB -0.512 38.010 38.487 0.057 0.000 1.444 10 N HN 0.555 nan 8.380 nan 0.000 0.529 11 M N -1.244 118.458 119.600 0.170 0.000 2.833 11 M HA 0.417 4.890 4.480 -0.011 0.000 0.270 11 M C -0.055 176.400 176.300 0.258 0.000 1.209 11 M CA -0.959 54.434 55.300 0.155 0.000 0.826 11 M CB 1.673 34.317 32.600 0.074 0.000 1.657 11 M HN -0.170 nan 8.290 nan 0.000 0.492 12 R N 0.934 121.532 120.500 0.164 0.000 2.064 12 R HA 0.199 4.532 4.340 -0.011 0.000 0.228 12 R C 1.444 177.811 176.300 0.112 0.000 1.144 12 R CA 1.890 58.076 56.100 0.144 0.000 0.932 12 R CB -0.930 29.412 30.300 0.069 0.000 0.833 12 R HN 1.035 nan 8.270 nan 0.000 0.429 13 G N 1.056 109.892 108.800 0.062 0.000 2.660 13 G HA2 -0.415 3.539 3.960 -0.011 0.000 0.338 13 G HA3 -0.415 3.539 3.960 -0.011 0.000 0.338 13 G C 0.633 175.455 174.900 -0.131 0.000 1.336 13 G CA 1.077 46.177 45.100 0.001 0.000 0.990 13 G HN 0.414 nan 8.290 nan 0.000 0.537 14 R N 0.769 121.135 120.500 -0.223 0.000 2.275 14 R HA 0.338 4.671 4.340 -0.011 0.000 0.199 14 R C 2.826 178.831 176.300 -0.492 0.000 0.989 14 R CA 0.977 56.901 56.100 -0.293 0.000 1.016 14 R CB -0.154 30.060 30.300 -0.143 0.000 0.918 14 R HN 0.501 nan 8.270 nan 0.000 0.473 15 A N 0.725 123.032 122.820 -0.855 0.000 2.030 15 A HA -0.082 4.231 4.320 -0.011 0.000 0.215 15 A C 1.846 179.286 177.584 -0.241 0.000 1.164 15 A CA 0.633 52.333 52.037 -0.561 0.000 0.697 15 A CB -0.009 18.638 19.000 -0.588 0.000 0.827 15 A HN 0.113 nan 8.150 nan 0.000 0.457 16 E N 0.177 120.286 120.200 -0.151 0.000 2.147 16 E HA -0.229 4.114 4.350 -0.011 0.000 0.199 16 E C 1.573 178.085 176.600 -0.146 0.000 1.005 16 E CA 1.479 57.851 56.400 -0.045 0.000 0.810 16 E CB -0.379 29.293 29.700 -0.047 0.000 0.736 16 E HN 0.528 nan 8.360 nan 0.000 0.460 17 I N 0.077 120.567 120.570 -0.132 0.000 2.286 17 I HA -0.206 3.957 4.170 -0.011 0.000 0.248 17 I C 1.872 177.916 176.117 -0.122 0.000 1.115 17 I CA 1.234 62.503 61.300 -0.051 0.000 1.392 17 I CB -0.155 37.934 38.000 0.149 0.000 1.065 17 I HN 0.200 nan 8.210 nan 0.000 0.418 18 I N 0.050 120.465 120.570 -0.258 0.000 2.202 18 I HA -0.264 3.899 4.170 -0.011 0.000 0.242 18 I C 2.584 178.363 176.117 -0.563 0.000 1.091 18 I CA 1.148 62.144 61.300 -0.507 0.000 1.368 18 I CB -0.546 37.152 38.000 -0.503 0.000 1.058 18 I HN 0.134 nan 8.210 nan 0.000 0.410 19 R N -0.131 120.178 120.500 -0.318 0.000 2.091 19 R HA -0.203 4.130 4.340 -0.011 0.000 0.238 19 R C 2.373 178.475 176.300 -0.331 0.000 1.136 19 R CA 1.594 57.481 56.100 -0.355 0.000 0.959 19 R CB -0.583 29.582 30.300 -0.226 0.000 0.856 19 R HN 0.294 nan 8.270 nan 0.000 0.437 20 Y N 0.895 121.010 120.300 -0.308 0.000 2.224 20 Y HA -0.114 4.427 4.550 -0.014 0.000 0.289 20 Y C 2.176 178.071 175.900 -0.007 0.000 1.146 20 Y CA 0.620 58.613 58.100 -0.179 0.000 1.182 20 Y CB -0.360 38.024 38.460 -0.127 0.000 0.983 20 Y HN -0.003 nan 8.280 nan 0.000 0.524 21 I N -1.824 118.809 120.570 0.105 0.000 2.252 21 I HA -0.295 3.868 4.170 -0.011 0.000 0.245 21 I C 1.896 177.986 176.117 -0.046 0.000 1.102 21 I CA 0.947 62.256 61.300 0.015 0.000 1.385 21 I CB -0.442 37.386 38.000 -0.285 0.000 1.064 21 I HN 0.013 nan 8.210 nan 0.000 0.414 22 F N 1.178 120.989 119.950 -0.232 0.000 2.102 22 F HA -0.193 4.326 4.527 -0.012 0.000 0.298 22 F C 2.629 178.360 175.800 -0.115 0.000 1.105 22 F CA 1.136 58.964 58.000 -0.287 0.000 1.239 22 F CB -1.268 37.331 39.000 -0.668 0.000 0.991 22 F HN 0.006 nan 8.300 nan 0.000 0.474 23 A N -0.821 122.032 122.820 0.055 0.000 1.865 23 A HA -0.288 4.025 4.320 -0.011 0.000 0.217 23 A C 2.174 179.831 177.584 0.121 0.000 1.191 23 A CA 1.781 53.848 52.037 0.049 0.000 0.623 23 A CB -1.649 17.319 19.000 -0.054 0.000 0.826 23 A HN 0.457 nan 8.150 nan 0.000 0.444 24 Y N 0.363 120.704 120.300 0.067 0.000 2.181 24 Y HA -0.102 4.436 4.550 -0.020 0.000 0.288 24 Y C 1.794 177.744 175.900 0.084 0.000 1.146 24 Y CA 1.907 60.080 58.100 0.122 0.000 1.164 24 Y CB -0.118 38.518 38.460 0.294 0.000 0.982 24 Y HN 0.201 nan 8.280 nan 0.000 0.515 25 L N 0.036 121.368 121.223 0.182 0.000 2.591 25 L HA 0.012 4.345 4.340 -0.011 0.000 0.228 25 L C 0.408 177.300 176.870 0.037 0.000 1.133 25 L CA 0.875 55.762 54.840 0.079 0.000 0.880 25 L CB -0.427 41.696 42.059 0.107 0.000 1.033 25 L HN 0.187 nan 8.230 nan 0.000 0.450 26 D N 1.063 121.492 120.400 0.047 0.000 2.699 26 D HA -0.217 4.417 4.640 -0.011 0.000 0.239 26 D C -0.250 176.091 176.300 0.068 0.000 1.136 26 D CA 0.527 54.553 54.000 0.043 0.000 0.668 26 D CB -0.965 39.835 40.800 -0.001 0.000 1.060 26 D HN 0.247 nan 8.370 nan 0.000 0.429 27 I N 0.738 121.375 120.570 0.112 0.000 2.359 27 I HA 0.162 4.325 4.170 -0.011 0.000 0.294 27 I C 0.856 177.001 176.117 0.047 0.000 0.987 27 I CA -0.849 60.519 61.300 0.113 0.000 1.225 27 I CB 1.486 39.616 38.000 0.216 0.000 1.366 27 I HN 0.076 nan 8.210 nan 0.000 0.466 28 Q N 6.907 126.734 119.800 0.045 0.000 2.332 28 Q HA 0.184 4.517 4.340 -0.011 0.000 0.263 28 Q C -1.607 174.387 176.000 -0.009 0.000 0.979 28 Q CA 0.175 55.984 55.803 0.011 0.000 0.885 28 Q CB 1.192 29.932 28.738 0.002 0.000 1.218 28 Q HN 0.579 nan 8.270 nan 0.000 0.405 29 Y N -0.584 119.534 120.300 -0.303 0.000 2.641 29 Y HA 0.419 4.964 4.550 -0.009 0.000 0.333 29 Y C -1.625 174.178 175.900 -0.161 0.000 1.174 29 Y CA -1.297 56.604 58.100 -0.332 0.000 1.057 29 Y CB 0.921 38.832 38.460 -0.914 0.000 1.322 29 Y HN 0.575 nan 8.280 nan 0.000 0.457 30 E N 1.816 121.906 120.200 -0.183 0.000 2.109 30 E HA 0.173 4.516 4.350 -0.011 0.000 0.278 30 E C -1.334 175.211 176.600 -0.090 0.000 0.954 30 E CA -0.620 55.668 56.400 -0.187 0.000 0.779 30 E CB 0.794 30.473 29.700 -0.034 0.000 1.093 30 E HN 0.689 nan 8.360 nan 0.000 0.401 31 D N 3.931 124.204 120.400 -0.211 0.000 2.517 31 D HA -0.012 4.621 4.640 -0.011 0.000 0.220 31 D C -0.787 175.621 176.300 0.181 0.000 1.158 31 D CA -0.077 53.966 54.000 0.071 0.000 0.992 31 D CB -0.194 40.630 40.800 0.042 0.000 1.058 31 D HN 0.447 nan 8.370 nan 0.000 0.516 32 H N 3.836 122.977 119.070 0.118 0.000 2.800 32 H HA 0.286 4.835 4.556 -0.012 0.000 0.291 32 H C -0.320 175.081 175.328 0.123 0.000 1.076 32 H CA -0.354 55.755 56.048 0.103 0.000 1.452 32 H CB 0.493 30.308 29.762 0.088 0.000 1.461 32 H HN 0.243 nan 8.280 nan 0.000 0.488 33 R N 5.985 126.326 120.500 -0.264 0.000 2.387 33 R HA 0.342 4.675 4.340 -0.011 0.000 0.314 33 R C -0.206 175.906 176.300 -0.314 0.000 0.958 33 R CA -0.737 55.246 56.100 -0.194 0.000 0.846 33 R CB 1.752 32.053 30.300 0.002 0.000 1.147 33 R HN 0.580 nan 8.270 nan 0.000 0.447 34 I N -1.970 118.458 120.570 -0.236 0.000 2.750 34 I HA 0.547 4.710 4.170 -0.011 0.000 0.308 34 I C -0.127 176.029 176.117 0.065 0.000 1.016 34 I CA -1.019 60.215 61.300 -0.111 0.000 1.098 34 I CB 1.856 39.805 38.000 -0.085 0.000 1.279 34 I HN 0.291 nan 8.210 nan 0.000 0.454 35 E N 2.216 122.481 120.200 0.109 0.000 2.267 35 E HA 0.218 4.561 4.350 -0.011 0.000 0.258 35 E C 0.484 177.219 176.600 0.226 0.000 1.074 35 E CA -0.644 55.839 56.400 0.138 0.000 0.915 35 E CB 0.859 30.609 29.700 0.083 0.000 1.186 35 E HN 0.616 nan 8.360 nan 0.000 0.439 36 Q N 0.140 120.032 119.800 0.154 0.000 2.181 36 Q HA -0.128 4.205 4.340 -0.011 0.000 0.205 36 Q C 1.695 177.837 176.000 0.237 0.000 0.980 36 Q CA 1.520 57.439 55.803 0.192 0.000 0.862 36 Q CB -0.295 28.470 28.738 0.046 0.000 0.905 36 Q HN 0.559 nan 8.270 nan 0.000 0.429 37 A N 1.207 124.122 122.820 0.158 0.000 2.015 37 A HA -0.143 4.171 4.320 -0.011 0.000 0.219 37 A C 1.442 179.113 177.584 0.145 0.000 1.163 37 A CA 1.382 53.496 52.037 0.129 0.000 0.646 37 A CB -0.067 18.984 19.000 0.086 0.000 0.806 37 A HN 0.195 nan 8.150 nan 0.000 0.448 38 D N -1.647 118.863 120.400 0.183 0.000 2.333 38 D HA -0.086 4.548 4.640 -0.011 0.000 0.208 38 D C 1.560 178.005 176.300 0.241 0.000 0.984 38 D CA 0.093 54.199 54.000 0.177 0.000 0.873 38 D CB -0.383 40.515 40.800 0.164 0.000 0.935 38 D HN 0.779 nan 8.370 nan 0.000 0.521 39 W N 2.130 123.483 121.300 0.089 0.000 2.354 39 W HA -0.114 4.539 4.660 -0.011 0.000 0.315 39 W C -1.186 175.373 176.519 0.067 0.000 1.206 39 W CA 0.824 58.224 57.345 0.091 0.000 1.290 39 W CB -0.943 28.650 29.460 0.221 0.000 1.152 39 W HN -0.009 nan 8.180 nan 0.000 0.489 40 P HA -0.222 nan 4.420 nan 0.000 0.216 40 P C 0.884 178.044 177.300 -0.232 0.000 1.153 40 P CA 2.478 65.429 63.100 -0.249 0.000 0.858 40 P CB -0.165 31.492 31.700 -0.071 0.000 0.789 41 E N -0.678 119.456 120.200 -0.109 0.000 2.028 41 E HA -0.105 4.238 4.350 -0.011 0.000 0.191 41 E C 2.094 178.629 176.600 -0.108 0.000 0.988 41 E CA 0.930 57.282 56.400 -0.079 0.000 0.799 41 E CB -1.022 28.671 29.700 -0.012 0.000 0.755 41 E HN 0.206 nan 8.360 nan 0.000 0.447 42 I N 1.090 121.616 120.570 -0.072 0.000 2.208 42 I HA -0.335 3.829 4.170 -0.011 0.000 0.245 42 I C 2.449 178.456 176.117 -0.184 0.000 1.097 42 I CA 1.243 62.522 61.300 -0.036 0.000 1.363 42 I CB -0.294 37.796 38.000 0.149 0.000 1.051 42 I HN 0.089 nan 8.210 nan 0.000 0.413 43 K N 0.940 121.006 120.400 -0.557 0.000 2.089 43 K HA -0.240 4.074 4.320 -0.011 0.000 0.210 43 K C 2.167 178.569 176.600 -0.330 0.000 1.048 43 K CA 2.081 57.921 56.287 -0.746 0.000 0.926 43 K CB -0.064 31.692 32.500 -1.240 0.000 0.714 43 K HN 0.200 nan 8.250 nan 0.000 0.448 44 S N -0.179 115.369 115.700 -0.255 0.000 2.419 44 S HA -0.122 4.341 4.470 -0.011 0.000 0.235 44 S C 1.748 176.280 174.600 -0.113 0.000 1.019 44 S CA 1.749 59.855 58.200 -0.157 0.000 0.982 44 S CB -0.307 62.818 63.200 -0.125 0.000 0.789 44 S HN 0.672 nan 8.310 nan 0.000 0.490 45 T N -0.326 114.172 114.554 -0.094 0.000 3.081 45 T HA 0.303 4.646 4.350 -0.011 0.000 0.250 45 T C 0.405 175.072 174.700 -0.054 0.000 1.100 45 T CA -0.088 61.975 62.100 -0.060 0.000 1.038 45 T CB -0.395 68.455 68.868 -0.030 0.000 0.962 45 T HN 0.170 nan 8.240 nan 0.000 0.516 46 L N 1.997 123.186 121.223 -0.057 0.000 2.281 46 L HA 0.337 4.670 4.340 -0.011 0.000 0.285 46 L C -1.438 175.364 176.870 -0.114 0.000 1.074 46 L CA -2.240 52.579 54.840 -0.035 0.000 0.817 46 L CB 1.038 43.126 42.059 0.047 0.000 1.168 46 L HN -0.095 nan 8.230 nan 0.000 0.434 47 P HA -0.184 nan 4.420 nan 0.000 0.217 47 P C 0.598 177.479 177.300 -0.698 0.000 1.148 47 P CA 1.735 64.593 63.100 -0.405 0.000 0.834 47 P CB 0.098 31.577 31.700 -0.369 0.000 0.783 48 F N -3.367 116.488 119.950 -0.159 0.000 2.724 48 F HA 0.394 4.915 4.527 -0.011 0.000 0.310 48 F C 1.535 177.330 175.800 -0.007 0.000 1.107 48 F CA 0.034 57.967 58.000 -0.111 0.000 1.218 48 F CB 0.046 38.923 39.000 -0.205 0.000 1.042 48 F HN -0.125 nan 8.300 nan 0.000 0.540 49 G N 1.483 110.344 108.800 0.102 0.000 2.233 49 G HA2 -0.315 3.639 3.960 -0.011 0.000 0.270 49 G HA3 -0.315 3.639 3.960 -0.011 0.000 0.270 49 G C 0.181 175.279 174.900 0.330 0.000 1.011 49 G CA 0.444 45.618 45.100 0.124 0.000 0.762 49 G HN 0.373 nan 8.290 nan 0.000 0.511 50 K N -0.613 120.010 120.400 0.372 0.000 2.443 50 K HA 0.751 5.065 4.320 -0.011 0.000 0.251 50 K C 0.237 177.033 176.600 0.327 0.000 0.972 50 K CA -0.929 55.609 56.287 0.419 0.000 0.833 50 K CB 2.104 34.785 32.500 0.302 0.000 1.317 50 K HN 0.358 nan 8.250 nan 0.000 0.441 51 I N -1.386 119.278 120.570 0.158 0.000 2.740 51 I HA 0.584 4.748 4.170 -0.011 0.000 0.303 51 I C -2.539 173.712 176.117 0.223 0.000 1.044 51 I CA -2.736 58.623 61.300 0.100 0.000 1.064 51 I CB 1.814 39.696 38.000 -0.197 0.000 1.249 51 I HN 0.362 nan 8.210 nan 0.000 0.433 52 P HA 0.369 nan 4.420 nan 0.000 0.274 52 P C -0.849 176.533 177.300 0.138 0.000 1.237 52 P CA -0.092 63.094 63.100 0.144 0.000 0.793 52 P CB 1.264 32.913 31.700 -0.085 0.000 0.977 53 I N -1.222 119.440 120.570 0.153 0.000 2.785 53 I HA 0.656 4.819 4.170 -0.011 0.000 0.302 53 I C -1.172 175.041 176.117 0.160 0.000 1.069 53 I CA -1.526 59.876 61.300 0.170 0.000 1.045 53 I CB 2.197 40.306 38.000 0.183 0.000 1.236 53 I HN 0.068 nan 8.210 nan 0.000 0.429 54 L N 3.842 125.161 121.223 0.160 0.000 2.372 54 L HA 0.513 4.846 4.340 -0.011 0.000 0.273 54 L C -0.708 176.285 176.870 0.205 0.000 0.989 54 L CA 0.106 55.066 54.840 0.200 0.000 0.841 54 L CB 1.526 43.697 42.059 0.187 0.000 1.225 54 L HN 0.669 nan 8.230 nan 0.000 0.414 55 E N 4.134 124.456 120.200 0.203 0.000 2.249 55 E HA 0.645 4.989 4.350 -0.011 0.000 0.280 55 E C -1.219 175.470 176.600 0.147 0.000 1.016 55 E CA -0.608 55.881 56.400 0.147 0.000 0.830 55 E CB 2.014 31.778 29.700 0.107 0.000 1.081 55 E HN 0.411 nan 8.360 nan 0.000 0.395 56 V N 2.112 122.073 119.914 0.079 0.000 2.697 56 V HA 0.088 4.202 4.120 -0.011 0.000 0.300 56 V C -0.802 175.275 176.094 -0.027 0.000 1.115 56 V CA -1.116 61.177 62.300 -0.013 0.000 0.912 56 V CB 1.774 33.593 31.823 -0.006 0.000 1.024 56 V HN 0.742 nan 8.190 nan 0.000 0.431 57 D N 3.374 123.742 120.400 -0.054 0.000 2.751 57 D HA -0.184 4.449 4.640 -0.011 0.000 0.233 57 D C 1.400 177.690 176.300 -0.017 0.000 1.149 57 D CA 2.302 56.279 54.000 -0.038 0.000 0.682 57 D CB -1.201 39.575 40.800 -0.040 0.000 1.068 57 D HN 1.749 nan 8.370 nan 0.000 0.429 58 G N -1.615 107.180 108.800 -0.007 0.000 2.234 58 G HA2 -0.341 3.612 3.960 -0.011 0.000 0.260 58 G HA3 -0.341 3.612 3.960 -0.011 0.000 0.260 58 G C 0.370 175.276 174.900 0.011 0.000 0.987 58 G CA 0.422 45.523 45.100 0.001 0.000 0.625 58 G HN 0.505 nan 8.290 nan 0.000 0.532 59 L N 1.270 122.502 121.223 0.014 0.000 2.375 59 L HA 0.571 4.904 4.340 -0.011 0.000 0.271 59 L C 0.252 177.153 176.870 0.052 0.000 1.107 59 L CA -0.276 54.580 54.840 0.026 0.000 0.806 59 L CB 1.543 43.610 42.059 0.013 0.000 1.146 59 L HN 0.068 nan 8.230 nan 0.000 0.447 60 T N 3.968 118.563 114.554 0.069 0.000 2.893 60 T HA 0.482 4.825 4.350 -0.011 0.000 0.324 60 T C -0.022 174.769 174.700 0.152 0.000 1.082 60 T CA -0.460 61.701 62.100 0.102 0.000 0.983 60 T CB 0.371 69.291 68.868 0.086 0.000 1.005 60 T HN 0.257 nan 8.240 nan 0.000 0.475 61 L N 4.186 125.495 121.223 0.143 0.000 2.421 61 L HA 0.668 5.001 4.340 -0.011 0.000 0.263 61 L C 0.593 177.596 176.870 0.222 0.000 1.122 61 L CA -0.794 54.129 54.840 0.138 0.000 0.804 61 L CB 0.667 42.738 42.059 0.020 0.000 1.150 61 L HN 0.829 nan 8.230 nan 0.000 0.457 62 H N -0.881 118.207 119.070 0.031 0.000 2.933 62 H HA 0.499 5.050 4.556 -0.009 0.000 0.310 62 H C -1.567 173.756 175.328 -0.009 0.000 1.351 62 H CA -1.038 55.035 56.048 0.041 0.000 1.137 62 H CB 1.172 30.997 29.762 0.104 0.000 1.853 62 H HN 0.345 nan 8.280 nan 0.000 0.539 63 Q N 0.576 120.338 119.800 -0.064 0.000 2.284 63 Q HA -0.156 4.178 4.340 -0.011 0.000 0.314 63 Q C 1.133 177.061 176.000 -0.120 0.000 1.165 63 Q CA 0.688 56.419 55.803 -0.121 0.000 0.746 63 Q CB -1.273 27.307 28.738 -0.263 0.000 0.890 63 Q HN 1.111 nan 8.270 nan 0.000 0.318 64 S N 1.501 117.151 115.700 -0.083 0.000 2.381 64 S HA -0.231 4.232 4.470 -0.011 0.000 0.230 64 S C 1.660 176.164 174.600 -0.159 0.000 1.052 64 S CA 1.823 59.946 58.200 -0.128 0.000 1.068 64 S CB -0.156 62.973 63.200 -0.119 0.000 0.918 64 S HN 0.624 nan 8.310 nan 0.000 0.448 65 L N 1.242 122.395 121.223 -0.117 0.000 2.156 65 L HA 0.041 4.374 4.340 -0.011 0.000 0.208 65 L C 3.247 180.035 176.870 -0.136 0.000 1.095 65 L CA 0.997 55.779 54.840 -0.096 0.000 0.770 65 L CB -1.002 41.043 42.059 -0.024 0.000 0.914 65 L HN 0.507 nan 8.230 nan 0.000 0.439 66 A N 0.694 123.428 122.820 -0.142 0.000 1.902 66 A HA -0.171 4.143 4.320 -0.011 0.000 0.217 66 A C 2.209 179.692 177.584 -0.169 0.000 1.181 66 A CA 1.473 53.419 52.037 -0.152 0.000 0.623 66 A CB -0.579 18.304 19.000 -0.195 0.000 0.818 66 A HN 0.318 nan 8.150 nan 0.000 0.443 67 I N -0.221 120.235 120.570 -0.191 0.000 2.179 67 I HA -0.269 3.894 4.170 -0.011 0.000 0.242 67 I C 2.988 178.930 176.117 -0.293 0.000 1.088 67 I CA 1.043 62.236 61.300 -0.178 0.000 1.357 67 I CB -0.364 37.527 38.000 -0.181 0.000 1.051 67 I HN 0.347 nan 8.210 nan 0.000 0.409 68 A N 0.963 123.517 122.820 -0.443 0.000 1.908 68 A HA -0.239 4.075 4.320 -0.011 0.000 0.218 68 A C 2.401 179.389 177.584 -0.993 0.000 1.181 68 A CA 1.736 53.314 52.037 -0.765 0.000 0.627 68 A CB -0.632 17.848 19.000 -0.867 0.000 0.818 68 A HN 0.341 nan 8.150 nan 0.000 0.445 69 R N -2.290 117.763 120.500 -0.746 0.000 2.081 69 R HA -0.140 4.193 4.340 -0.011 0.000 0.235 69 R C 2.208 178.318 176.300 -0.315 0.000 1.131 69 R CA 1.616 57.409 56.100 -0.512 0.000 0.960 69 R CB -0.579 29.624 30.300 -0.163 0.000 0.856 69 R HN 0.704 nan 8.270 nan 0.000 0.436 70 Y N 1.784 121.890 120.300 -0.323 0.000 2.114 70 Y HA -0.182 4.367 4.550 -0.001 0.000 0.284 70 Y C 1.898 177.656 175.900 -0.236 0.000 1.143 70 Y CA 1.503 59.471 58.100 -0.221 0.000 1.135 70 Y CB -0.380 37.981 38.460 -0.165 0.000 0.980 70 Y HN -0.079 nan 8.280 nan 0.000 0.499 71 L N -0.241 120.703 121.223 -0.465 0.000 2.201 71 L HA -0.156 4.177 4.340 -0.011 0.000 0.212 71 L C 2.320 178.908 176.870 -0.469 0.000 1.105 71 L CA 1.762 56.281 54.840 -0.535 0.000 0.775 71 L CB -0.845 40.891 42.059 -0.538 0.000 0.913 71 L HN 0.416 nan 8.230 nan 0.000 0.440 72 T N -4.234 110.016 114.554 -0.507 0.000 3.081 72 T HA 0.049 4.392 4.350 -0.011 0.000 0.250 72 T C 0.862 175.392 174.700 -0.283 0.000 1.100 72 T CA -0.281 61.566 62.100 -0.421 0.000 1.038 72 T CB -0.065 68.437 68.868 -0.610 0.000 0.962 72 T HN 0.079 nan 8.240 nan 0.000 0.516 73 K N 2.466 122.699 120.400 -0.278 0.000 2.436 73 K HA 0.086 4.400 4.320 -0.011 0.000 0.275 73 K C 0.101 176.611 176.600 -0.151 0.000 0.999 73 K CA 0.029 56.209 56.287 -0.178 0.000 0.980 73 K CB 0.137 32.543 32.500 -0.157 0.000 0.919 73 K HN 0.194 nan 8.250 nan 0.000 0.484 74 N N 0.407 119.050 118.700 -0.095 0.000 2.741 74 N HA -0.168 4.565 4.740 -0.011 0.000 0.250 74 N C -0.284 175.187 175.510 -0.065 0.000 1.115 74 N CA 1.688 54.697 53.050 -0.069 0.000 0.724 74 N CB -1.539 36.909 38.487 -0.065 0.000 1.090 74 N HN 0.865 nan 8.380 nan 0.000 0.558 75 T N -3.649 110.861 114.554 -0.073 0.000 2.907 75 T HA 0.432 4.775 4.350 -0.011 0.000 0.290 75 T C 0.835 175.511 174.700 -0.041 0.000 1.066 75 T CA -0.383 61.687 62.100 -0.050 0.000 1.012 75 T CB 2.036 70.866 68.868 -0.063 0.000 1.184 75 T HN 0.016 nan 8.240 nan 0.000 0.522 76 D N 0.248 120.642 120.400 -0.011 0.000 2.363 76 D HA -0.014 4.619 4.640 -0.011 0.000 0.226 76 D C 1.419 177.652 176.300 -0.111 0.000 1.020 76 D CA 0.180 54.160 54.000 -0.032 0.000 0.892 76 D CB -0.167 40.641 40.800 0.013 0.000 0.900 76 D HN 0.505 nan 8.370 nan 0.000 0.531 77 L N -0.044 121.092 121.223 -0.145 0.000 2.529 77 L HA 0.262 4.595 4.340 -0.011 0.000 0.223 77 L C 1.352 178.193 176.870 -0.049 0.000 1.113 77 L CA -0.164 54.527 54.840 -0.248 0.000 0.861 77 L CB 0.034 41.861 42.059 -0.387 0.000 1.012 77 L HN -0.003 nan 8.230 nan 0.000 0.461 78 A N -0.060 122.744 122.820 -0.028 0.000 2.271 78 A HA 0.581 4.894 4.320 -0.011 0.000 0.288 78 A C 0.598 178.188 177.584 0.011 0.000 1.094 78 A CA 0.044 52.112 52.037 0.053 0.000 0.828 78 A CB 0.234 19.233 19.000 -0.002 0.000 1.091 78 A HN 0.177 nan 8.150 nan 0.000 0.493 79 G N -0.122 108.695 108.800 0.029 0.000 2.554 79 G HA2 0.231 4.185 3.960 -0.011 0.000 0.238 79 G HA3 0.231 4.185 3.960 -0.011 0.000 0.238 79 G C 0.320 175.221 174.900 0.001 0.000 1.259 79 G CA -0.357 44.749 45.100 0.009 0.000 0.843 79 G HN 0.696 nan 8.290 nan 0.000 0.582 80 N N -0.744 117.956 118.700 0.001 0.000 2.463 80 N HA 0.011 4.744 4.740 -0.011 0.000 0.181 80 N C 1.099 176.613 175.510 0.006 0.000 1.078 80 N CA 1.089 54.139 53.050 -0.001 0.000 0.902 80 N CB 0.282 38.768 38.487 -0.001 0.000 0.970 80 N HN 0.726 nan 8.380 nan 0.000 0.451 81 T N -3.138 111.424 114.554 0.013 0.000 2.865 81 T HA 0.410 4.754 4.350 -0.011 0.000 0.294 81 T C 0.668 175.371 174.700 0.004 0.000 1.119 81 T CA -0.673 61.433 62.100 0.011 0.000 1.007 81 T CB 1.760 70.640 68.868 0.019 0.000 1.225 81 T HN -0.310 nan 8.240 nan 0.000 0.515 82 E N 0.327 120.524 120.200 -0.004 0.000 2.077 82 E HA -0.046 4.297 4.350 -0.011 0.000 0.193 82 E C 1.821 178.397 176.600 -0.039 0.000 0.989 82 E CA 1.215 57.604 56.400 -0.017 0.000 0.800 82 E CB -0.417 29.273 29.700 -0.018 0.000 0.746 82 E HN 0.619 nan 8.360 nan 0.000 0.452 83 M N 0.900 120.477 119.600 -0.039 0.000 2.132 83 M HA -0.121 4.352 4.480 -0.011 0.000 0.263 83 M C 1.626 177.856 176.300 -0.116 0.000 1.065 83 M CA 1.704 56.946 55.300 -0.097 0.000 1.122 83 M CB -0.061 32.522 32.600 -0.028 0.000 1.365 83 M HN 0.034 nan 8.290 nan 0.000 0.411 84 E N -0.650 119.576 120.200 0.043 0.000 2.110 84 E HA -0.248 4.095 4.350 -0.011 0.000 0.193 84 E C 2.070 178.703 176.600 0.054 0.000 0.988 84 E CA 1.448 57.926 56.400 0.130 0.000 0.804 84 E CB -0.209 29.549 29.700 0.097 0.000 0.745 84 E HN 0.671 nan 8.360 nan 0.000 0.458 85 Q N -0.032 119.772 119.800 0.007 0.000 2.135 85 Q HA -0.192 4.141 4.340 -0.011 0.000 0.204 85 Q C 2.392 178.378 176.000 -0.023 0.000 0.981 85 Q CA 1.335 57.144 55.803 0.008 0.000 0.856 85 Q CB -0.297 28.448 28.738 0.012 0.000 0.902 85 Q HN 0.327 nan 8.270 nan 0.000 0.425 86 C N 0.321 119.566 119.300 -0.091 0.000 2.446 86 C HA -0.142 4.311 4.460 -0.011 0.000 0.277 86 C C 2.474 177.387 174.990 -0.128 0.000 1.275 86 C CA 0.633 59.567 59.018 -0.140 0.000 1.727 86 C CB -0.875 26.731 27.740 -0.223 0.000 2.010 86 C HN 0.538 nan 8.230 nan 0.000 0.486 87 H N -0.049 119.016 119.070 -0.009 0.000 2.353 87 H HA -0.070 4.478 4.556 -0.014 0.000 0.300 87 H C 2.408 177.701 175.328 -0.059 0.000 1.090 87 H CA 1.988 58.036 56.048 0.000 0.000 1.327 87 H CB -0.861 28.934 29.762 0.055 0.000 1.383 87 H HN 0.402 nan 8.280 nan 0.000 0.508 88 V N 1.543 121.474 119.914 0.028 0.000 2.255 88 V HA -0.243 3.870 4.120 -0.011 0.000 0.247 88 V C 2.116 178.061 176.094 -0.248 0.000 1.051 88 V CA 2.127 64.340 62.300 -0.145 0.000 1.018 88 V CB -0.366 31.360 31.823 -0.161 0.000 0.641 88 V HN 0.343 nan 8.190 nan 0.000 0.445 89 D N 0.144 120.459 120.400 -0.142 0.000 2.144 89 D HA -0.127 4.507 4.640 -0.011 0.000 0.199 89 D C 2.205 178.427 176.300 -0.129 0.000 0.984 89 D CA 1.643 55.566 54.000 -0.129 0.000 0.834 89 D CB -0.340 40.441 40.800 -0.032 0.000 0.955 89 D HN 0.451 nan 8.370 nan 0.000 0.465 90 A N 1.023 123.788 122.820 -0.092 0.000 1.902 90 A HA -0.147 4.166 4.320 -0.011 0.000 0.217 90 A C 2.174 179.682 177.584 -0.126 0.000 1.181 90 A CA 0.870 52.858 52.037 -0.081 0.000 0.623 90 A CB -0.450 18.527 19.000 -0.038 0.000 0.818 90 A HN 0.114 nan 8.150 nan 0.000 0.443 91 I N -0.077 120.389 120.570 -0.172 0.000 2.252 91 I HA -0.161 4.002 4.170 -0.011 0.000 0.245 91 I C 2.533 178.574 176.117 -0.127 0.000 1.102 91 I CA 1.060 62.234 61.300 -0.211 0.000 1.385 91 I CB -1.391 36.464 38.000 -0.243 0.000 1.064 91 I HN 0.127 nan 8.210 nan 0.000 0.414 92 V N 1.289 121.080 119.914 -0.205 0.000 2.287 92 V HA -0.288 3.826 4.120 -0.011 0.000 0.248 92 V C 2.203 178.278 176.094 -0.033 0.000 1.053 92 V CA 2.017 64.198 62.300 -0.199 0.000 1.027 92 V CB -0.683 30.746 31.823 -0.657 0.000 0.646 92 V HN 0.318 nan 8.190 nan 0.000 0.447 93 D N -0.350 120.013 120.400 -0.062 0.000 2.117 93 D HA -0.129 4.505 4.640 -0.011 0.000 0.197 93 D C 2.302 178.630 176.300 0.046 0.000 0.987 93 D CA 1.740 55.741 54.000 0.002 0.000 0.829 93 D CB -0.501 40.287 40.800 -0.020 0.000 0.961 93 D HN 0.377 nan 8.370 nan 0.000 0.460 94 T N 0.964 115.524 114.554 0.011 0.000 2.684 94 T HA -0.103 4.241 4.350 -0.011 0.000 0.267 94 T C 2.185 176.948 174.700 0.105 0.000 1.036 94 T CA 0.722 62.834 62.100 0.019 0.000 1.148 94 T CB -0.317 68.509 68.868 -0.069 0.000 0.863 94 T HN 0.113 nan 8.240 nan 0.000 0.436 95 L N 0.533 121.842 121.223 0.143 0.000 2.027 95 L HA -0.089 4.244 4.340 -0.011 0.000 0.206 95 L C 2.531 179.582 176.870 0.302 0.000 1.074 95 L CA 1.412 56.393 54.840 0.235 0.000 0.745 95 L CB -0.484 41.728 42.059 0.255 0.000 0.898 95 L HN 0.208 nan 8.230 nan 0.000 0.433 96 D N -0.221 120.384 120.400 0.341 0.000 2.144 96 D HA -0.198 4.435 4.640 -0.011 0.000 0.199 96 D C 1.723 178.167 176.300 0.240 0.000 0.984 96 D CA 0.979 55.179 54.000 0.334 0.000 0.834 96 D CB 0.109 41.079 40.800 0.283 0.000 0.955 96 D HN 0.191 nan 8.370 nan 0.000 0.465 97 D N -0.651 119.865 120.400 0.194 0.000 2.123 97 D HA -0.184 4.449 4.640 -0.011 0.000 0.196 97 D C 1.689 178.104 176.300 0.192 0.000 0.992 97 D CA 0.643 54.737 54.000 0.155 0.000 0.833 97 D CB -0.414 40.457 40.800 0.118 0.000 0.954 97 D HN 0.265 nan 8.370 nan 0.000 0.455 98 F N 0.976 120.988 119.950 0.103 0.000 2.084 98 F HA -0.148 4.372 4.527 -0.012 0.000 0.296 98 F C 2.244 178.197 175.800 0.254 0.000 1.111 98 F CA 1.056 59.127 58.000 0.117 0.000 1.224 98 F CB -0.175 38.907 39.000 0.137 0.000 0.991 98 F HN -0.189 nan 8.300 nan 0.000 0.471 99 M N -0.301 119.502 119.600 0.337 0.000 2.108 99 M HA -0.185 4.288 4.480 -0.011 0.000 0.261 99 M C 2.260 178.834 176.300 0.456 0.000 1.066 99 M CA 1.459 56.994 55.300 0.393 0.000 1.107 99 M CB -1.818 30.952 32.600 0.284 0.000 1.356 99 M HN 0.067 nan 8.290 nan 0.000 0.406 100 S N -0.274 115.596 115.700 0.284 0.000 2.474 100 S HA -0.100 4.363 4.470 -0.011 0.000 0.235 100 S C 2.081 176.733 174.600 0.087 0.000 0.997 100 S CA 0.644 58.985 58.200 0.235 0.000 0.949 100 S CB -0.485 62.817 63.200 0.169 0.000 0.766 100 S HN 0.498 nan 8.310 nan 0.000 0.517 101 C N 0.823 120.072 119.300 -0.085 0.000 2.432 101 C HA 0.127 4.580 4.460 -0.011 0.000 0.280 101 C C 0.835 175.520 174.990 -0.508 0.000 1.353 101 C CA -0.293 58.532 59.018 -0.321 0.000 1.766 101 C CB -1.334 26.093 27.740 -0.522 0.000 1.924 101 C HN 0.437 nan 8.230 nan 0.000 0.509 102 F N 2.733 122.326 119.950 -0.596 0.000 2.543 102 F HA 0.201 4.721 4.527 -0.012 0.000 0.375 102 F C -1.495 173.847 175.800 -0.764 0.000 1.075 102 F CA -1.843 55.514 58.000 -1.072 0.000 1.225 102 F CB 0.120 37.966 39.000 -1.923 0.000 1.099 102 F HN 0.097 nan 8.300 nan 0.000 0.561 103 P HA 0.009 nan 4.420 nan 0.000 0.238 103 P C 0.041 177.399 177.300 0.098 0.000 1.794 103 P CA -0.086 62.986 63.100 -0.047 0.000 1.088 103 P CB -0.264 31.437 31.700 0.002 0.000 1.923 104 W N 2.582 124.021 121.300 0.231 0.000 2.374 104 W HA -0.046 4.608 4.660 -0.011 0.000 0.288 104 W C 1.928 178.523 176.519 0.127 0.000 1.218 104 W CA 0.930 58.409 57.345 0.223 0.000 1.245 104 W CB -0.667 28.889 29.460 0.160 0.000 1.126 104 W HN 0.273 nan 8.180 nan 0.000 0.545 105 A N -0.049 122.956 122.820 0.309 0.000 2.545 105 A HA 0.214 4.528 4.320 -0.011 0.000 0.277 105 A C -0.001 177.663 177.584 0.133 0.000 1.301 105 A CA -0.260 51.894 52.037 0.196 0.000 0.935 105 A CB -0.537 18.581 19.000 0.198 0.000 1.093 105 A HN 0.002 nan 8.150 nan 0.000 0.519 106 E N 0.940 121.209 120.200 0.114 0.000 2.324 106 E HA 0.187 4.531 4.350 -0.011 0.000 0.271 106 E C 0.930 177.557 176.600 0.045 0.000 1.028 106 E CA -0.041 56.400 56.400 0.069 0.000 0.890 106 E CB 0.589 30.320 29.700 0.053 0.000 1.004 106 E HN 0.176 nan 8.360 nan 0.000 0.431 107 K N 3.594 124.018 120.400 0.039 0.000 2.007 107 K HA -0.024 4.289 4.320 -0.011 0.000 0.206 107 K C 0.011 176.617 176.600 0.010 0.000 1.047 107 K CA 0.969 57.272 56.287 0.027 0.000 0.937 107 K CB -0.165 32.354 32.500 0.031 0.000 0.718 107 K HN 0.446 nan 8.250 nan 0.000 0.438 108 K N 2.958 123.364 120.400 0.009 0.000 2.315 108 K HA -0.012 4.302 4.320 -0.011 0.000 0.281 108 K C 1.245 177.839 176.600 -0.011 0.000 1.086 108 K CA -0.102 56.185 56.287 0.000 0.000 1.042 108 K CB 0.485 32.987 32.500 0.003 0.000 0.949 108 K HN 0.069 nan 8.250 nan 0.000 0.450 109 Q N 1.936 121.723 119.800 -0.021 0.000 2.112 109 Q HA -0.210 4.124 4.340 -0.011 0.000 0.206 109 Q C 0.963 176.941 176.000 -0.036 0.000 0.987 109 Q CA 1.705 57.484 55.803 -0.041 0.000 0.858 109 Q CB -0.006 28.708 28.738 -0.041 0.000 0.905 109 Q HN 0.613 nan 8.270 nan 0.000 0.420 110 D N -0.092 120.296 120.400 -0.020 0.000 2.144 110 D HA -0.104 4.529 4.640 -0.011 0.000 0.199 110 D C 2.094 178.389 176.300 -0.009 0.000 0.984 110 D CA 0.842 54.834 54.000 -0.013 0.000 0.834 110 D CB -0.158 40.637 40.800 -0.008 0.000 0.955 110 D HN 0.085 nan 8.370 nan 0.000 0.465 111 V N 1.005 120.914 119.914 -0.008 0.000 2.323 111 V HA -0.190 3.923 4.120 -0.011 0.000 0.244 111 V C 2.515 178.610 176.094 0.002 0.000 1.041 111 V CA 1.360 63.657 62.300 -0.005 0.000 1.025 111 V CB -0.422 31.398 31.823 -0.004 0.000 0.656 111 V HN 0.121 nan 8.190 nan 0.000 0.451 112 K N 0.093 120.492 120.400 -0.002 0.000 2.032 112 K HA -0.284 4.029 4.320 -0.011 0.000 0.209 112 K C 2.187 178.801 176.600 0.022 0.000 1.048 112 K CA 2.134 58.428 56.287 0.013 0.000 0.927 112 K CB -0.104 32.358 32.500 -0.062 0.000 0.712 112 K HN 0.386 nan 8.250 nan 0.000 0.441 113 E N 0.459 120.635 120.200 -0.041 0.000 2.077 113 E HA -0.228 4.115 4.350 -0.011 0.000 0.193 113 E C 2.017 178.642 176.600 0.041 0.000 0.989 113 E CA 1.470 57.850 56.400 -0.033 0.000 0.800 113 E CB -0.030 29.650 29.700 -0.033 0.000 0.746 113 E HN 0.239 nan 8.360 nan 0.000 0.452 114 Q N -0.752 119.066 119.800 0.031 0.000 2.050 114 Q HA -0.109 4.225 4.340 -0.011 0.000 0.202 114 Q C 1.965 177.985 176.000 0.033 0.000 0.980 114 Q CA 1.710 57.533 55.803 0.033 0.000 0.840 114 Q CB -0.105 28.639 28.738 0.010 0.000 0.898 114 Q HN 0.280 nan 8.270 nan 0.000 0.424 115 M N -0.932 118.678 119.600 0.016 0.000 2.065 115 M HA -0.153 4.321 4.480 -0.011 0.000 0.259 115 M C 1.976 178.212 176.300 -0.106 0.000 1.069 115 M CA 1.465 56.723 55.300 -0.070 0.000 1.110 115 M CB -1.027 31.509 32.600 -0.107 0.000 1.328 115 M HN 0.213 nan 8.290 nan 0.000 0.405 116 F N 1.195 121.033 119.950 -0.187 0.000 2.065 116 F HA -0.266 4.254 4.527 -0.011 0.000 0.298 116 F C 2.507 178.280 175.800 -0.045 0.000 1.112 116 F CA 1.805 59.726 58.000 -0.130 0.000 1.212 116 F CB -1.108 37.783 39.000 -0.181 0.000 0.975 116 F HN 0.293 nan 8.300 nan 0.000 0.476 117 N N 0.464 119.268 118.700 0.173 0.000 2.084 117 N HA -0.220 4.514 4.740 -0.011 0.000 0.190 117 N C 1.911 177.501 175.510 0.134 0.000 1.030 117 N CA 1.560 54.690 53.050 0.134 0.000 0.849 117 N CB -0.346 38.210 38.487 0.116 0.000 1.012 117 N HN 0.311 nan 8.380 nan 0.000 0.423 118 E N 0.561 120.840 120.200 0.131 0.000 2.058 118 E HA -0.099 4.244 4.350 -0.011 0.000 0.194 118 E C 2.208 178.895 176.600 0.145 0.000 0.997 118 E CA 1.230 57.754 56.400 0.207 0.000 0.801 118 E CB -0.464 29.265 29.700 0.048 0.000 0.746 118 E HN 0.415 nan 8.360 nan 0.000 0.450 119 L N -0.211 120.960 121.223 -0.087 0.000 2.046 119 L HA -0.147 4.186 4.340 -0.011 0.000 0.208 119 L C 2.529 179.481 176.870 0.137 0.000 1.077 119 L CA 0.934 55.660 54.840 -0.191 0.000 0.747 119 L CB -0.355 41.103 42.059 -1.001 0.000 0.896 119 L HN 0.212 nan 8.230 nan 0.000 0.432 120 L N -1.336 119.985 121.223 0.163 0.000 2.095 120 L HA -0.113 4.220 4.340 -0.011 0.000 0.204 120 L C 2.536 179.483 176.870 0.130 0.000 1.080 120 L CA 1.189 56.175 54.840 0.244 0.000 0.759 120 L CB -0.714 41.490 42.059 0.240 0.000 0.914 120 L HN 0.192 nan 8.230 nan 0.000 0.439 121 T N -1.525 113.036 114.554 0.011 0.000 2.809 121 T HA -0.108 4.235 4.350 -0.011 0.000 0.260 121 T C 1.584 176.101 174.700 -0.305 0.000 1.039 121 T CA 1.402 63.359 62.100 -0.239 0.000 1.141 121 T CB -0.206 68.325 68.868 -0.562 0.000 0.869 121 T HN 0.218 nan 8.240 nan 0.000 0.437 122 Y N 1.056 121.406 120.300 0.083 0.000 2.441 122 Y HA 0.268 4.811 4.550 -0.012 0.000 0.288 122 Y C 2.182 178.144 175.900 0.103 0.000 1.118 122 Y CA 0.254 58.400 58.100 0.077 0.000 1.215 122 Y CB -0.149 38.340 38.460 0.047 0.000 1.118 122 Y HN 0.218 nan 8.280 nan 0.000 0.547 123 N N -0.195 118.665 118.700 0.266 0.000 2.439 123 N HA 0.066 4.800 4.740 -0.011 0.000 0.176 123 N C 1.935 177.524 175.510 0.131 0.000 1.029 123 N CA 0.627 53.819 53.050 0.236 0.000 0.886 123 N CB -0.161 38.517 38.487 0.318 0.000 1.057 123 N HN 0.189 nan 8.380 nan 0.000 0.437 124 A N 2.195 125.141 122.820 0.210 0.000 1.873 124 A HA -0.083 4.230 4.320 -0.011 0.000 0.218 124 A C -0.268 177.300 177.584 -0.026 0.000 1.193 124 A CA 1.605 53.647 52.037 0.008 0.000 0.629 124 A CB -1.557 17.615 19.000 0.287 0.000 0.826 124 A HN 0.156 nan 8.150 nan 0.000 0.447 125 P HA -0.167 nan 4.420 nan 0.000 0.216 125 P C 1.288 178.615 177.300 0.045 0.000 1.150 125 P CA 1.681 64.823 63.100 0.069 0.000 0.837 125 P CB -0.200 31.545 31.700 0.076 0.000 0.786 126 H N -1.189 117.863 119.070 -0.031 0.000 2.357 126 H HA -0.094 4.455 4.556 -0.012 0.000 0.301 126 H C 1.862 177.119 175.328 -0.119 0.000 1.082 126 H CA 0.843 56.864 56.048 -0.045 0.000 1.342 126 H CB -0.469 29.280 29.762 -0.022 0.000 1.389 126 H HN -0.092 nan 8.280 nan 0.000 0.511 127 L N -0.010 121.192 121.223 -0.035 0.000 2.017 127 L HA -0.188 4.145 4.340 -0.011 0.000 0.208 127 L C 1.870 178.622 176.870 -0.196 0.000 1.073 127 L CA 1.517 56.246 54.840 -0.184 0.000 0.745 127 L CB -0.523 41.247 42.059 -0.481 0.000 0.894 127 L HN 0.347 nan 8.230 nan 0.000 0.432 128 M N -0.886 118.583 119.600 -0.218 0.000 2.108 128 M HA -0.247 4.226 4.480 -0.011 0.000 0.261 128 M C 2.273 178.243 176.300 -0.549 0.000 1.066 128 M CA 1.720 56.788 55.300 -0.386 0.000 1.107 128 M CB -1.464 30.892 32.600 -0.406 0.000 1.356 128 M HN 0.414 nan 8.290 nan 0.000 0.406 129 Q N 0.172 119.779 119.800 -0.321 0.000 2.061 129 Q HA -0.194 4.139 4.340 -0.011 0.000 0.204 129 Q C 1.754 177.693 176.000 -0.101 0.000 0.984 129 Q CA 1.546 57.274 55.803 -0.126 0.000 0.846 129 Q CB -0.197 28.509 28.738 -0.052 0.000 0.902 129 Q HN 0.483 nan 8.270 nan 0.000 0.421 130 D N 0.429 120.787 120.400 -0.070 0.000 2.144 130 D HA -0.114 4.519 4.640 -0.011 0.000 0.199 130 D C 1.867 178.128 176.300 -0.066 0.000 0.984 130 D CA 0.909 54.892 54.000 -0.029 0.000 0.834 130 D CB -0.065 40.742 40.800 0.011 0.000 0.955 130 D HN 0.206 nan 8.370 nan 0.000 0.465 131 L N 0.405 121.526 121.223 -0.170 0.000 2.109 131 L HA -0.130 4.204 4.340 -0.011 0.000 0.207 131 L C 2.133 178.888 176.870 -0.192 0.000 1.086 131 L CA 0.873 55.573 54.840 -0.233 0.000 0.760 131 L CB -0.167 41.627 42.059 -0.441 0.000 0.910 131 L HN -0.083 nan 8.230 nan 0.000 0.437 132 D N -0.493 119.780 120.400 -0.212 0.000 2.117 132 D HA -0.146 4.488 4.640 -0.011 0.000 0.198 132 D C 2.053 178.323 176.300 -0.051 0.000 0.982 132 D CA 1.418 55.345 54.000 -0.122 0.000 0.828 132 D CB 0.181 40.967 40.800 -0.023 0.000 0.967 132 D HN 0.126 nan 8.370 nan 0.000 0.464 133 T N -0.659 113.877 114.554 -0.029 0.000 2.777 133 T HA -0.164 4.179 4.350 -0.011 0.000 0.266 133 T C 1.675 176.366 174.700 -0.016 0.000 1.040 133 T CA 1.026 63.117 62.100 -0.015 0.000 1.141 133 T CB -0.546 68.322 68.868 -0.001 0.000 0.868 133 T HN 0.245 nan 8.240 nan 0.000 0.444 134 Y N 1.501 121.736 120.300 -0.109 0.000 2.128 134 Y HA -0.130 4.412 4.550 -0.014 0.000 0.284 134 Y C 2.131 177.960 175.900 -0.118 0.000 1.154 134 Y CA 1.072 59.105 58.100 -0.112 0.000 1.149 134 Y CB -0.451 37.932 38.460 -0.128 0.000 0.976 134 Y HN 0.102 nan 8.280 nan 0.000 0.505 135 L N -0.008 121.190 121.223 -0.042 0.000 2.027 135 L HA 0.133 4.467 4.340 -0.011 0.000 0.206 135 L C 1.792 178.574 176.870 -0.147 0.000 1.074 135 L CA 1.721 56.493 54.840 -0.113 0.000 0.745 135 L CB -1.184 40.817 42.059 -0.096 0.000 0.898 135 L HN 0.554 nan 8.230 nan 0.000 0.433 136 G N -1.028 107.707 108.800 -0.110 0.000 2.574 136 G HA2 -0.360 3.594 3.960 -0.011 0.000 0.286 136 G HA3 -0.360 3.594 3.960 -0.011 0.000 0.286 136 G C 0.766 175.615 174.900 -0.084 0.000 1.212 136 G CA 0.086 45.130 45.100 -0.093 0.000 0.979 136 G HN 0.918 nan 8.290 nan 0.000 0.557 137 G N 0.260 109.010 108.800 -0.083 0.000 3.314 137 G HA2 0.438 4.391 3.960 -0.011 0.000 0.238 137 G HA3 0.438 4.391 3.960 -0.011 0.000 0.238 137 G C 0.793 175.640 174.900 -0.090 0.000 1.184 137 G CA 0.557 45.611 45.100 -0.076 0.000 0.806 137 G HN 0.672 nan 8.290 nan 0.000 0.536 138 R N -0.068 120.370 120.500 -0.103 0.000 2.615 138 R HA 0.227 4.560 4.340 -0.011 0.000 0.270 138 R C 1.066 177.283 176.300 -0.139 0.000 1.081 138 R CA -0.280 55.758 56.100 -0.102 0.000 1.154 138 R CB 1.168 31.411 30.300 -0.096 0.000 1.063 138 R HN 0.270 nan 8.270 nan 0.000 0.519 139 E N 1.219 121.312 120.200 -0.178 0.000 2.072 139 E HA -0.091 4.252 4.350 -0.011 0.000 0.190 139 E C -0.409 175.850 176.600 -0.568 0.000 0.982 139 E CA 0.957 57.103 56.400 -0.422 0.000 0.803 139 E CB 0.274 29.670 29.700 -0.506 0.000 0.755 139 E HN 0.399 nan 8.360 nan 0.000 0.453 140 W N -0.977 120.324 121.300 0.002 0.000 2.850 140 W HA 0.363 5.024 4.660 0.002 0.000 0.349 140 W C 0.812 177.325 176.519 -0.009 0.000 1.133 140 W CA -0.891 56.462 57.345 0.013 0.000 1.117 140 W CB 0.611 30.084 29.460 0.021 0.000 1.442 140 W HN -0.165 nan 8.180 nan 0.000 0.575 141 L N 1.014 122.404 121.223 0.278 0.000 2.046 141 L HA -0.034 4.299 4.340 -0.011 0.000 0.208 141 L C 0.250 177.225 176.870 0.176 0.000 1.077 141 L CA 1.351 56.306 54.840 0.191 0.000 0.747 141 L CB -0.401 41.754 42.059 0.160 0.000 0.896 141 L HN 0.253 nan 8.230 nan 0.000 0.432 142 I N -1.275 119.380 120.570 0.142 0.000 2.545 142 I HA 0.551 4.714 4.170 -0.011 0.000 0.292 142 I C 0.656 176.815 176.117 0.070 0.000 1.040 142 I CA -0.115 61.234 61.300 0.082 0.000 1.068 142 I CB 1.490 39.534 38.000 0.074 0.000 1.251 142 I HN 0.156 nan 8.210 nan 0.000 0.424 143 G N 4.984 113.808 108.800 0.041 0.000 2.552 143 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.265 143 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.265 143 G C 0.303 175.259 174.900 0.092 0.000 1.234 143 G CA 0.591 45.718 45.100 0.046 0.000 0.944 143 G HN 1.047 nan 8.290 nan 0.000 0.568 144 N N 0.023 118.776 118.700 0.089 0.000 2.177 144 N HA 0.354 5.087 4.740 -0.011 0.000 0.218 144 N C 0.455 176.080 175.510 0.191 0.000 1.182 144 N CA 1.144 54.288 53.050 0.157 0.000 0.882 144 N CB 0.329 38.875 38.487 0.098 0.000 1.052 144 N HN 1.528 nan 8.380 nan 0.000 0.519 145 S N -1.673 114.019 115.700 -0.013 0.000 2.651 145 S HA 0.507 4.970 4.470 -0.011 0.000 0.279 145 S C -0.694 173.337 174.600 -0.947 0.000 1.148 145 S CA -0.812 57.165 58.200 -0.370 0.000 0.837 145 S CB 1.441 64.521 63.200 -0.199 0.000 1.138 145 S HN -0.032 nan 8.310 nan 0.000 0.478 146 V N 2.369 121.410 119.914 -1.455 0.000 2.763 146 V HA 0.521 4.634 4.120 -0.011 0.000 0.306 146 V C 0.306 175.994 176.094 -0.676 0.000 1.059 146 V CA 1.209 62.694 62.300 -1.359 0.000 1.138 146 V CB 0.616 31.671 31.823 -1.279 0.000 0.940 146 V HN 1.326 nan 8.190 nan 0.000 0.489 147 T N 4.264 118.523 114.554 -0.492 0.000 2.887 147 T HA 0.380 4.723 4.350 -0.011 0.000 0.292 147 T C 0.673 175.107 174.700 -0.443 0.000 1.087 147 T CA -0.209 61.669 62.100 -0.371 0.000 1.009 147 T CB 1.385 70.126 68.868 -0.212 0.000 1.203 147 T HN 0.901 nan 8.240 nan 0.000 0.518 148 W N 0.443 121.413 121.300 -0.549 0.000 2.611 148 W HA 0.192 4.840 4.660 -0.021 0.000 0.251 148 W C 1.389 177.844 176.519 -0.106 0.000 1.265 148 W CA 0.484 57.525 57.345 -0.507 0.000 1.295 148 W CB -1.660 27.569 29.460 -0.386 0.000 1.129 148 W HN 0.813 nan 8.180 nan 0.000 0.630 149 A N 1.739 124.269 122.820 -0.482 0.000 1.930 149 A HA -0.208 4.106 4.320 -0.011 0.000 0.217 149 A C 1.868 179.501 177.584 0.081 0.000 1.175 149 A CA 1.893 53.744 52.037 -0.310 0.000 0.627 149 A CB -0.816 18.002 19.000 -0.303 0.000 0.815 149 A HN 0.187 nan 8.150 nan 0.000 0.443 150 D N -0.758 119.729 120.400 0.145 0.000 2.144 150 D HA -0.113 4.521 4.640 -0.011 0.000 0.200 150 D C 1.613 178.249 176.300 0.560 0.000 0.978 150 D CA 1.010 55.245 54.000 0.391 0.000 0.833 150 D CB -0.323 40.733 40.800 0.425 0.000 0.961 150 D HN 0.387 nan 8.370 nan 0.000 0.470 151 F N 0.607 120.694 119.950 0.229 0.000 2.102 151 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 151 F C 2.383 178.302 175.800 0.198 0.000 1.105 151 F CA 0.401 58.562 58.000 0.268 0.000 1.239 151 F CB -1.252 37.919 39.000 0.287 0.000 0.991 151 F HN -0.002 nan 8.300 nan 0.000 0.474 152 Y N -0.469 119.984 120.300 0.256 0.000 2.224 152 Y HA -0.262 4.282 4.550 -0.009 0.000 0.289 152 Y C 2.522 178.496 175.900 0.123 0.000 1.146 152 Y CA 1.355 59.517 58.100 0.103 0.000 1.182 152 Y CB -0.835 37.633 38.460 0.013 0.000 0.983 152 Y HN 0.269 nan 8.280 nan 0.000 0.524 153 W N 1.111 122.463 121.300 0.087 0.000 2.333 153 W HA -0.253 4.399 4.660 -0.014 0.000 0.316 153 W C 2.081 178.607 176.519 0.012 0.000 1.215 153 W CA 2.092 59.450 57.345 0.023 0.000 1.278 153 W CB -0.357 29.148 29.460 0.074 0.000 1.154 153 W HN 0.130 nan 8.180 nan 0.000 0.486 154 E N 1.075 121.164 120.200 -0.185 0.000 2.077 154 E HA -0.238 4.105 4.350 -0.011 0.000 0.193 154 E C 2.158 178.578 176.600 -0.300 0.000 0.989 154 E CA 1.942 58.175 56.400 -0.280 0.000 0.800 154 E CB -0.713 29.031 29.700 0.074 0.000 0.746 154 E HN 0.437 nan 8.360 nan 0.000 0.452 155 I N 0.227 120.639 120.570 -0.263 0.000 2.142 155 I HA -0.343 3.821 4.170 -0.011 0.000 0.240 155 I C 2.779 178.683 176.117 -0.355 0.000 1.078 155 I CA 0.991 62.093 61.300 -0.330 0.000 1.343 155 I CB -0.307 37.439 38.000 -0.423 0.000 1.046 155 I HN 0.208 nan 8.210 nan 0.000 0.405 156 C N 0.493 119.517 119.300 -0.460 0.000 2.432 156 C HA -0.163 4.290 4.460 -0.011 0.000 0.277 156 C C 3.334 178.127 174.990 -0.328 0.000 1.249 156 C CA 1.425 60.214 59.018 -0.383 0.000 1.725 156 C CB -1.194 26.323 27.740 -0.371 0.000 2.028 156 C HN 0.662 nan 8.230 nan 0.000 0.477 157 S N 0.417 115.766 115.700 -0.586 0.000 2.383 157 S HA -0.203 4.261 4.470 -0.011 0.000 0.229 157 S C 1.558 175.963 174.600 -0.326 0.000 1.030 157 S CA 2.227 60.051 58.200 -0.626 0.000 1.002 157 S CB -1.102 61.293 63.200 -1.342 0.000 0.829 157 S HN 0.624 nan 8.310 nan 0.000 0.467 158 T N 2.135 116.515 114.554 -0.289 0.000 2.684 158 T HA -0.108 4.235 4.350 -0.011 0.000 0.267 158 T C 1.977 176.615 174.700 -0.102 0.000 1.036 158 T CA 2.103 64.107 62.100 -0.161 0.000 1.148 158 T CB -1.025 67.768 68.868 -0.125 0.000 0.863 158 T HN 0.603 nan 8.240 nan 0.000 0.436 159 T N 2.203 116.705 114.554 -0.087 0.000 2.737 159 T HA 0.079 4.422 4.350 -0.011 0.000 0.265 159 T C 2.011 176.787 174.700 0.126 0.000 1.038 159 T CA 0.791 62.900 62.100 0.016 0.000 1.144 159 T CB -0.429 68.449 68.868 0.017 0.000 0.866 159 T HN 0.242 nan 8.240 nan 0.000 0.434 160 L N 0.666 121.932 121.223 0.071 0.000 2.012 160 L HA -0.096 4.237 4.340 -0.011 0.000 0.210 160 L C 2.492 179.449 176.870 0.146 0.000 1.073 160 L CA 1.322 56.245 54.840 0.140 0.000 0.748 160 L CB -0.746 41.383 42.059 0.117 0.000 0.891 160 L HN 0.254 nan 8.230 nan 0.000 0.431 161 L N -0.810 120.438 121.223 0.042 0.000 2.187 161 L HA -0.207 4.127 4.340 -0.011 0.000 0.213 161 L C 2.493 179.359 176.870 -0.008 0.000 1.100 161 L CA 0.642 55.495 54.840 0.021 0.000 0.765 161 L CB -0.538 41.507 42.059 -0.023 0.000 0.904 161 L HN 0.117 nan 8.230 nan 0.000 0.437 162 V N -0.648 119.227 119.914 -0.065 0.000 2.343 162 V HA -0.277 3.836 4.120 -0.011 0.000 0.247 162 V C 2.006 177.929 176.094 -0.285 0.000 1.051 162 V CA 1.988 64.144 62.300 -0.241 0.000 1.036 162 V CB -0.494 31.069 31.823 -0.434 0.000 0.654 162 V HN 0.295 nan 8.190 nan 0.000 0.451 163 F N -0.304 119.680 119.950 0.057 0.000 2.619 163 F HA 0.215 4.735 4.527 -0.012 0.000 0.293 163 F C 1.423 177.270 175.800 0.079 0.000 1.119 163 F CA 0.469 58.519 58.000 0.083 0.000 1.445 163 F CB 0.266 39.347 39.000 0.135 0.000 1.119 163 F HN 0.018 nan 8.300 nan 0.000 0.573 164 K N 0.510 121.048 120.400 0.230 0.000 2.920 164 K HA 0.337 4.650 4.320 -0.011 0.000 0.175 164 K C -2.478 174.185 176.600 0.105 0.000 1.099 164 K CA -1.832 54.554 56.287 0.165 0.000 0.939 164 K CB 0.607 33.224 32.500 0.195 0.000 1.148 164 K HN -0.226 nan 8.250 nan 0.000 0.613 165 P HA -0.164 nan 4.420 nan 0.000 0.220 165 P C 0.106 177.435 177.300 0.048 0.000 1.144 165 P CA 1.197 64.322 63.100 0.040 0.000 0.800 165 P CB 0.157 31.869 31.700 0.020 0.000 0.772 166 D N -1.368 119.066 120.400 0.058 0.000 2.340 166 D HA -0.021 4.612 4.640 -0.011 0.000 0.217 166 D C 1.635 177.985 176.300 0.083 0.000 1.081 166 D CA -0.215 53.819 54.000 0.057 0.000 0.842 166 D CB -0.933 39.892 40.800 0.042 0.000 0.934 166 D HN 0.035 nan 8.370 nan 0.000 0.511 167 L N 0.168 121.455 121.223 0.105 0.000 2.064 167 L HA -0.169 4.164 4.340 -0.011 0.000 0.216 167 L C 1.571 178.561 176.870 0.200 0.000 1.077 167 L CA 1.801 56.727 54.840 0.144 0.000 0.766 167 L CB -0.188 41.958 42.059 0.146 0.000 0.890 167 L HN 0.153 nan 8.230 nan 0.000 0.435 168 L N -1.162 120.172 121.223 0.184 0.000 2.818 168 L HA 0.138 4.471 4.340 -0.011 0.000 0.243 168 L C 1.170 178.126 176.870 0.143 0.000 1.185 168 L CA -0.351 54.633 54.840 0.241 0.000 0.988 168 L CB -0.264 41.938 42.059 0.239 0.000 1.292 168 L HN 0.089 nan 8.230 nan 0.000 0.519 169 D N 0.846 121.293 120.400 0.078 0.000 2.182 169 D HA -0.147 4.486 4.640 -0.011 0.000 0.201 169 D C 1.412 177.682 176.300 -0.050 0.000 0.986 169 D CA 1.221 55.231 54.000 0.017 0.000 0.847 169 D CB 0.073 40.879 40.800 0.009 0.000 0.942 169 D HN 0.242 nan 8.370 nan 0.000 0.467 170 N N -0.166 118.446 118.700 -0.148 0.000 2.280 170 N HA -0.023 4.711 4.740 -0.011 0.000 0.192 170 N C -0.197 174.952 175.510 -0.602 0.000 1.109 170 N CA 0.231 53.059 53.050 -0.370 0.000 0.855 170 N CB 0.323 38.516 38.487 -0.490 0.000 0.974 170 N HN 0.335 nan 8.380 nan 0.000 0.482 171 H N -0.183 118.903 119.070 0.026 0.000 2.386 171 H HA 0.217 4.767 4.556 -0.011 0.000 0.232 171 H C -1.579 173.772 175.328 0.038 0.000 1.416 171 H CA -1.314 54.749 56.048 0.025 0.000 1.285 171 H CB 1.255 31.039 29.762 0.037 0.000 1.625 171 H HN 0.067 nan 8.280 nan 0.000 0.521 172 P HA -0.169 nan 4.420 nan 0.000 0.217 172 P C 1.435 178.773 177.300 0.064 0.000 1.148 172 P CA 1.035 64.169 63.100 0.058 0.000 0.828 172 P CB 0.380 32.091 31.700 0.018 0.000 0.783 173 R N -0.594 119.939 120.500 0.055 0.000 2.115 173 R HA 0.039 4.372 4.340 -0.011 0.000 0.230 173 R C 2.511 178.834 176.300 0.037 0.000 1.111 173 R CA 0.857 56.970 56.100 0.022 0.000 0.976 173 R CB -0.646 29.649 30.300 -0.007 0.000 0.870 173 R HN 0.275 nan 8.270 nan 0.000 0.445 174 L N -0.050 121.226 121.223 0.088 0.000 2.270 174 L HA -0.056 4.277 4.340 -0.011 0.000 0.210 174 L C 2.162 179.242 176.870 0.350 0.000 1.104 174 L CA 0.440 55.369 54.840 0.149 0.000 0.804 174 L CB -0.134 41.991 42.059 0.110 0.000 0.937 174 L HN -0.006 nan 8.230 nan 0.000 0.450 175 V N -0.577 119.479 119.914 0.236 0.000 2.323 175 V HA -0.234 3.879 4.120 -0.011 0.000 0.244 175 V C 2.542 178.721 176.094 0.142 0.000 1.041 175 V CA 2.220 64.633 62.300 0.188 0.000 1.025 175 V CB -0.655 31.243 31.823 0.125 0.000 0.656 175 V HN 0.425 nan 8.190 nan 0.000 0.451 176 T N 0.727 115.338 114.554 0.094 0.000 2.720 176 T HA -0.201 4.142 4.350 -0.011 0.000 0.268 176 T C 1.897 176.630 174.700 0.055 0.000 1.037 176 T CA 1.831 63.958 62.100 0.046 0.000 1.144 176 T CB -0.354 68.511 68.868 -0.003 0.000 0.864 176 T HN 0.277 nan 8.240 nan 0.000 0.444 177 L N 1.282 122.565 121.223 0.101 0.000 2.046 177 L HA -0.004 4.329 4.340 -0.011 0.000 0.208 177 L C 2.437 179.480 176.870 0.289 0.000 1.077 177 L CA 1.688 56.619 54.840 0.152 0.000 0.747 177 L CB -0.534 41.630 42.059 0.176 0.000 0.896 177 L HN 0.072 nan 8.230 nan 0.000 0.432 178 R N -0.612 120.089 120.500 0.335 0.000 2.091 178 R HA -0.156 4.177 4.340 -0.011 0.000 0.238 178 R C 2.256 178.649 176.300 0.155 0.000 1.136 178 R CA 1.418 57.649 56.100 0.218 0.000 0.959 178 R CB -0.294 30.074 30.300 0.113 0.000 0.856 178 R HN 0.263 nan 8.270 nan 0.000 0.437 179 K N 0.957 121.431 120.400 0.123 0.000 2.097 179 K HA -0.126 4.187 4.320 -0.011 0.000 0.206 179 K C 1.899 178.564 176.600 0.108 0.000 1.049 179 K CA 1.363 57.704 56.287 0.090 0.000 0.933 179 K CB -0.042 32.494 32.500 0.061 0.000 0.717 179 K HN 0.233 nan 8.250 nan 0.000 0.442 180 K N 0.424 120.895 120.400 0.117 0.000 2.057 180 K HA -0.075 4.238 4.320 -0.011 0.000 0.207 180 K C 2.153 178.942 176.600 0.315 0.000 1.049 180 K CA 1.098 57.479 56.287 0.157 0.000 0.931 180 K CB -0.192 32.292 32.500 -0.026 0.000 0.714 180 K HN -0.122 nan 8.250 nan 0.000 0.440 181 V N 1.974 122.106 119.914 0.362 0.000 2.343 181 V HA -0.264 3.850 4.120 -0.011 0.000 0.247 181 V C 2.152 178.346 176.094 0.167 0.000 1.051 181 V CA 1.747 64.258 62.300 0.353 0.000 1.036 181 V CB -0.530 31.512 31.823 0.366 0.000 0.654 181 V HN 0.351 nan 8.190 nan 0.000 0.451 182 Q N -0.291 119.585 119.800 0.126 0.000 2.291 182 Q HA -0.055 4.278 4.340 -0.011 0.000 0.205 182 Q C 2.175 178.209 176.000 0.055 0.000 0.970 182 Q CA 1.371 57.206 55.803 0.053 0.000 0.876 182 Q CB -0.274 28.492 28.738 0.047 0.000 0.935 182 Q HN 0.687 nan 8.270 nan 0.000 0.455 183 A N 0.533 123.414 122.820 0.102 0.000 2.132 183 A HA 0.086 4.400 4.320 -0.011 0.000 0.213 183 A C 0.895 178.553 177.584 0.123 0.000 1.154 183 A CA -0.197 51.900 52.037 0.099 0.000 0.753 183 A CB -0.048 19.015 19.000 0.104 0.000 0.826 183 A HN 0.212 nan 8.150 nan 0.000 0.469 184 I N 1.169 121.838 120.570 0.165 0.000 2.742 184 I HA -0.016 4.147 4.170 -0.011 0.000 0.287 184 I C -1.402 174.788 176.117 0.123 0.000 1.186 184 I CA -1.124 60.293 61.300 0.196 0.000 1.417 184 I CB 0.842 39.015 38.000 0.287 0.000 1.377 184 I HN 0.107 nan 8.210 nan 0.000 0.556 185 P HA -0.260 nan 4.420 nan 0.000 0.215 185 P C 1.408 178.740 177.300 0.054 0.000 1.157 185 P CA 1.624 64.761 63.100 0.063 0.000 0.874 185 P CB 0.179 31.908 31.700 0.048 0.000 0.790 186 A N -0.850 122.006 122.820 0.061 0.000 1.940 186 A HA -0.166 4.148 4.320 -0.011 0.000 0.219 186 A C 2.324 179.944 177.584 0.059 0.000 1.176 186 A CA 1.950 54.024 52.037 0.062 0.000 0.631 186 A CB -1.673 17.356 19.000 0.047 0.000 0.814 186 A HN 0.064 nan 8.150 nan 0.000 0.446 187 V N -0.384 119.534 119.914 0.008 0.000 2.323 187 V HA -0.158 3.955 4.120 -0.011 0.000 0.244 187 V C 3.043 179.079 176.094 -0.098 0.000 1.041 187 V CA 1.656 63.855 62.300 -0.170 0.000 1.025 187 V CB -1.271 30.353 31.823 -0.333 0.000 0.656 187 V HN 0.599 nan 8.190 nan 0.000 0.451 188 A N 0.774 123.574 122.820 -0.033 0.000 1.917 188 A HA -0.273 4.040 4.320 -0.011 0.000 0.219 188 A C 2.067 179.642 177.584 -0.015 0.000 1.182 188 A CA 2.278 54.302 52.037 -0.022 0.000 0.633 188 A CB -0.730 18.275 19.000 0.008 0.000 0.819 188 A HN 0.600 nan 8.150 nan 0.000 0.448 189 N N -1.123 117.593 118.700 0.027 0.000 2.120 189 N HA -0.168 4.565 4.740 -0.011 0.000 0.188 189 N C 1.611 177.170 175.510 0.082 0.000 1.024 189 N CA 1.374 54.454 53.050 0.050 0.000 0.852 189 N CB -0.532 38.002 38.487 0.078 0.000 1.003 189 N HN 0.850 nan 8.380 nan 0.000 0.424 190 W N 1.976 123.231 121.300 -0.074 0.000 2.381 190 W HA -0.045 4.610 4.660 -0.008 0.000 0.301 190 W C 1.701 178.185 176.519 -0.059 0.000 1.205 190 W CA 0.613 57.920 57.345 -0.064 0.000 1.285 190 W CB -0.289 29.105 29.460 -0.111 0.000 1.133 190 W HN -0.043 nan 8.180 nan 0.000 0.521 191 I N 1.389 121.782 120.570 -0.295 0.000 2.194 191 I HA -0.386 3.777 4.170 -0.011 0.000 0.246 191 I C 2.378 178.312 176.117 -0.304 0.000 1.093 191 I CA 1.736 62.841 61.300 -0.324 0.000 1.355 191 I CB -0.446 37.461 38.000 -0.155 0.000 1.046 191 I HN -0.048 nan 8.210 nan 0.000 0.413 192 K N 0.036 120.311 120.400 -0.209 0.000 2.103 192 K HA -0.148 4.165 4.320 -0.011 0.000 0.204 192 K C 2.256 178.736 176.600 -0.200 0.000 1.052 192 K CA 0.908 57.099 56.287 -0.159 0.000 0.945 192 K CB -0.131 32.318 32.500 -0.086 0.000 0.722 192 K HN 0.241 nan 8.250 nan 0.000 0.443 193 R N 2.021 122.365 120.500 -0.261 0.000 2.127 193 R HA -0.023 4.310 4.340 -0.011 0.000 0.217 193 R C 0.473 176.528 176.300 -0.407 0.000 1.074 193 R CA 0.210 56.166 56.100 -0.240 0.000 0.991 193 R CB 0.188 30.442 30.300 -0.077 0.000 0.895 193 R HN 0.091 nan 8.270 nan 0.000 0.450 194 R N 1.761 121.768 120.500 -0.821 0.000 2.679 194 R HA 0.176 4.509 4.340 -0.011 0.000 0.268 194 R C -2.344 173.749 176.300 -0.344 0.000 1.044 194 R CA -1.480 54.110 56.100 -0.850 0.000 1.105 194 R CB -0.524 29.050 30.300 -1.210 0.000 0.989 194 R HN -0.077 nan 8.270 nan 0.000 0.447 195 P HA -0.103 nan 4.420 nan 0.000 0.264 195 P C -1.040 176.209 177.300 -0.084 0.000 1.183 195 P CA 0.189 63.243 63.100 -0.076 0.000 0.763 195 P CB 0.523 32.223 31.700 0.001 0.000 0.807 196 Q N 2.391 122.146 119.800 -0.075 0.000 2.323 196 Q HA 0.317 4.650 4.340 -0.011 0.000 0.257 196 Q C -0.357 175.617 176.000 -0.044 0.000 1.022 196 Q CA -0.137 55.624 55.803 -0.069 0.000 0.919 196 Q CB 0.168 28.864 28.738 -0.069 0.000 1.220 196 Q HN 0.546 nan 8.270 nan 0.000 0.427 197 T N -0.301 114.231 114.554 -0.036 0.000 2.906 197 T HA 0.296 4.640 4.350 -0.011 0.000 0.295 197 T C 0.577 175.255 174.700 -0.037 0.000 1.075 197 T CA -0.979 61.106 62.100 -0.025 0.000 1.005 197 T CB 1.675 70.543 68.868 0.000 0.000 1.136 197 T HN 0.590 nan 8.240 nan 0.000 0.498 198 K N 0.412 120.787 120.400 -0.042 0.000 2.026 198 K HA 0.093 4.406 4.320 -0.011 0.000 0.208 198 K C 0.413 176.980 176.600 -0.055 0.000 1.048 198 K CA 0.914 57.162 56.287 -0.064 0.000 0.929 198 K CB -0.124 32.337 32.500 -0.066 0.000 0.713 198 K HN 0.612 nan 8.250 nan 0.000 0.439 199 L N 0.000 121.211 121.223 -0.020 0.000 2.949 199 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 199 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 199 L CB 0.000 42.068 42.059 0.015 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502