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 3oyo_1_A DATA FIRST_RESID 3 DATA SEQUENCE APYINAAFRS SSEYEVYFFA KNKYVRLHYT PGASSDTILT NLRLISSGFP DATA SEQUENCE SLAGTPFAEP GIDCSFHTEA SEAYVFSGNH SAYIDYAPGT TNDKILVGPT DATA SEQUENCE TIAEMFPVLN NTVFEDSIDS AFRSTKGKEV YLFKGNKYVR IAYDSKQLVG DATA SEQUENCE NIRNIGDGFP VLNGTEFESG IDACFASHKE PEAYLFKGQN YVRIDFTPGG DATA SEQUENCE KADTLVGNIR PILDGWPVLK GIFPV 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.681 177.584 0.161 0.000 1.274 3 A CA 0.000 52.102 52.037 0.109 0.000 0.836 3 A CB 0.000 19.067 19.000 0.112 0.000 0.831 4 P HA 0.283 nan 4.420 nan 0.000 0.279 4 P C 0.377 177.845 177.300 0.280 0.000 1.239 4 P CA -0.115 63.083 63.100 0.164 0.000 0.789 4 P CB 0.670 32.439 31.700 0.115 0.000 0.933 5 Y N 1.658 121.989 120.300 0.051 0.000 2.069 5 Y HA -0.115 4.328 4.550 -0.179 0.000 0.278 5 Y C 1.516 177.455 175.900 0.065 0.000 1.175 5 Y CA 1.106 59.257 58.100 0.084 0.000 1.134 5 Y CB -0.531 37.951 38.460 0.038 0.000 0.965 5 Y HN 0.235 nan 8.280 nan 0.000 0.498 6 I N 0.055 120.637 120.570 0.020 0.000 2.406 6 I HA 0.144 4.208 4.170 -0.177 0.000 0.290 6 I C 0.752 176.843 176.117 -0.044 0.000 0.999 6 I CA -0.325 60.848 61.300 -0.212 0.000 1.124 6 I CB 1.672 39.082 38.000 -0.983 0.000 1.289 6 I HN -0.119 nan 8.210 nan 0.000 0.441 7 N N 4.001 122.748 118.700 0.078 0.000 2.388 7 N HA 0.307 4.941 4.740 -0.177 0.000 0.176 7 N C -0.296 175.325 175.510 0.185 0.000 1.062 7 N CA 0.317 53.451 53.050 0.140 0.000 0.895 7 N CB 0.726 39.315 38.487 0.170 0.000 1.018 7 N HN 0.758 nan 8.380 nan 0.000 0.456 8 A N -0.907 122.052 122.820 0.233 0.000 2.608 8 A HA 0.826 5.040 4.320 -0.177 0.000 0.292 8 A C -1.733 176.121 177.584 0.449 0.000 1.066 8 A CA -0.170 52.075 52.037 0.346 0.000 0.676 8 A CB 1.045 20.239 19.000 0.324 0.000 1.277 8 A HN 0.205 nan 8.150 nan 0.000 0.413 9 A N 0.282 123.406 122.820 0.506 0.000 2.566 9 A HA 0.888 5.101 4.320 -0.177 0.000 0.297 9 A C -1.135 176.801 177.584 0.587 0.000 1.059 9 A CA -0.105 52.209 52.037 0.461 0.000 0.691 9 A CB 0.745 19.948 19.000 0.338 0.000 1.282 9 A HN 2.254 nan 8.150 nan 0.000 0.401 10 F N 0.055 120.204 119.950 0.331 0.000 2.641 10 F HA 0.797 5.219 4.527 -0.176 0.000 0.308 10 F C -0.408 175.558 175.800 0.277 0.000 1.105 10 F CA -0.978 57.251 58.000 0.381 0.000 0.964 10 F CB 1.301 40.519 39.000 0.364 0.000 1.294 10 F HN 0.817 nan 8.300 nan 0.000 0.442 11 R N 2.357 123.167 120.500 0.517 0.000 2.410 11 R HA 0.646 4.880 4.340 -0.177 0.000 0.288 11 R C -0.262 176.340 176.300 0.504 0.000 1.051 11 R CA -0.475 55.804 56.100 0.299 0.000 1.021 11 R CB 1.608 32.024 30.300 0.193 0.000 1.032 11 R HN 0.812 nan 8.270 nan 0.000 0.481 12 S N 0.848 116.806 115.700 0.429 0.000 2.614 12 S HA 0.026 4.390 4.470 -0.177 0.000 0.265 12 S C 1.111 176.136 174.600 0.709 0.000 1.303 12 S CA -0.210 58.375 58.200 0.642 0.000 1.000 12 S CB 0.844 64.297 63.200 0.423 0.000 0.935 12 S HN 0.790 nan 8.310 nan 0.000 0.551 13 S N 1.773 117.920 115.700 0.744 0.000 2.428 13 S HA 0.033 4.397 4.470 -0.177 0.000 0.230 13 S C 0.716 175.554 174.600 0.396 0.000 1.014 13 S CA 0.158 58.673 58.200 0.526 0.000 0.957 13 S CB -0.416 63.002 63.200 0.364 0.000 0.784 13 S HN 0.503 nan 8.310 nan 0.000 0.499 14 S N 2.924 118.845 115.700 0.368 0.000 2.510 14 S HA 0.169 4.533 4.470 -0.177 0.000 0.279 14 S C 0.098 174.750 174.600 0.087 0.000 1.284 14 S CA -0.416 57.911 58.200 0.211 0.000 1.059 14 S CB 0.338 63.643 63.200 0.174 0.000 0.901 14 S HN 0.350 nan 8.310 nan 0.000 0.491 15 E N 2.109 122.292 120.200 -0.029 0.000 2.558 15 E HA -0.075 4.168 4.350 -0.177 0.000 0.255 15 E C -0.292 176.073 176.600 -0.392 0.000 0.968 15 E CA 0.515 56.705 56.400 -0.351 0.000 0.939 15 E CB -0.075 29.614 29.700 -0.018 0.000 0.921 15 E HN 0.703 nan 8.360 nan 0.000 0.477 16 Y N -0.364 119.257 120.300 -1.132 0.000 3.589 16 Y HA -0.294 4.250 4.550 -0.010 0.000 0.218 16 Y C 0.260 176.025 175.900 -0.225 0.000 1.234 16 Y CA 0.979 58.626 58.100 -0.756 0.000 1.576 16 Y CB -1.315 36.683 38.460 -0.770 0.000 1.487 16 Y HN 0.479 nan 8.280 nan 0.000 0.616 17 E N -0.301 119.975 120.200 0.127 0.000 2.212 17 E HA 0.748 4.992 4.350 -0.177 0.000 0.268 17 E C -0.952 175.694 176.600 0.077 0.000 0.902 17 E CA -1.032 55.450 56.400 0.138 0.000 0.779 17 E CB 3.018 32.718 29.700 -0.001 0.000 1.172 17 E HN 0.010 nan 8.360 nan 0.000 0.409 18 V N 3.257 122.951 119.914 -0.367 0.000 2.971 18 V HA 0.429 4.442 4.120 -0.177 0.000 0.309 18 V C -1.949 173.495 176.094 -1.085 0.000 1.130 18 V CA -0.578 61.261 62.300 -0.767 0.000 0.964 18 V CB 1.472 32.555 31.823 -1.234 0.000 1.029 18 V HN 0.596 nan 8.190 nan 0.000 0.427 19 Y N 5.435 125.221 120.300 -0.858 0.000 2.328 19 Y HA 0.686 5.133 4.550 -0.171 0.000 0.337 19 Y C -0.386 175.088 175.900 -0.711 0.000 1.008 19 Y CA -0.622 56.983 58.100 -0.825 0.000 1.129 19 Y CB 1.425 39.281 38.460 -1.007 0.000 1.185 19 Y HN 0.484 nan 8.280 nan 0.000 0.476 20 F N 3.634 123.234 119.950 -0.583 0.000 2.458 20 F HA 0.515 4.938 4.527 -0.173 0.000 0.336 20 F C -0.794 174.748 175.800 -0.431 0.000 1.114 20 F CA -2.055 55.637 58.000 -0.513 0.000 0.987 20 F CB 0.789 39.394 39.000 -0.658 0.000 1.130 20 F HN 0.260 nan 8.300 nan 0.000 0.458 21 F N 1.660 121.753 119.950 0.239 0.000 2.508 21 F HA 0.767 5.188 4.527 -0.176 0.000 0.325 21 F C -0.082 175.847 175.800 0.216 0.000 1.090 21 F CA -0.962 57.191 58.000 0.255 0.000 0.945 21 F CB 1.986 41.099 39.000 0.189 0.000 1.156 21 F HN 0.496 nan 8.300 nan 0.000 0.463 22 A N 3.565 126.608 122.820 0.372 0.000 2.456 22 A HA 0.687 4.901 4.320 -0.177 0.000 0.288 22 A C -0.228 177.444 177.584 0.147 0.000 1.042 22 A CA -0.907 51.268 52.037 0.230 0.000 0.738 22 A CB 1.039 20.156 19.000 0.194 0.000 1.266 22 A HN 0.687 nan 8.150 nan 0.000 0.407 23 K N 0.826 121.303 120.400 0.128 0.000 1.867 23 K HA -0.263 3.950 4.320 -0.177 0.000 0.140 23 K C 0.476 177.157 176.600 0.136 0.000 1.408 23 K CA 1.709 58.055 56.287 0.099 0.000 0.461 23 K CB -1.054 31.473 32.500 0.046 0.000 0.594 23 K HN 1.234 nan 8.250 nan 0.000 0.888 24 N N 3.249 122.015 118.700 0.110 0.000 2.362 24 N HA 0.069 4.702 4.740 -0.177 0.000 0.204 24 N C -0.249 175.381 175.510 0.199 0.000 1.166 24 N CA 0.480 53.611 53.050 0.136 0.000 0.831 24 N CB 0.259 38.798 38.487 0.085 0.000 1.008 24 N HN 0.332 nan 8.380 nan 0.000 0.472 25 K N -0.511 120.026 120.400 0.229 0.000 2.433 25 K HA 0.451 4.665 4.320 -0.177 0.000 0.252 25 K C -1.435 175.398 176.600 0.389 0.000 1.015 25 K CA -0.913 55.529 56.287 0.260 0.000 0.860 25 K CB 1.988 34.525 32.500 0.062 0.000 1.359 25 K HN 0.130 nan 8.250 nan 0.000 0.452 26 Y N -2.441 117.929 120.300 0.117 0.000 2.689 26 Y HA 0.642 5.085 4.550 -0.179 0.000 0.333 26 Y C -1.691 174.219 175.900 0.017 0.000 1.208 26 Y CA -1.264 56.837 58.100 0.000 0.000 1.055 26 Y CB 0.658 38.963 38.460 -0.258 0.000 1.304 26 Y HN 0.330 nan 8.280 nan 0.000 0.455 27 V N -0.246 119.503 119.914 -0.274 0.000 3.078 27 V HA 0.765 4.779 4.120 -0.177 0.000 0.311 27 V C -1.160 174.792 176.094 -0.238 0.000 1.138 27 V CA -1.238 60.861 62.300 -0.335 0.000 1.007 27 V CB 1.996 33.761 31.823 -0.097 0.000 1.045 27 V HN 1.149 nan 8.190 nan 0.000 0.432 28 R N 2.394 122.742 120.500 -0.253 0.000 2.437 28 R HA 0.794 5.028 4.340 -0.177 0.000 0.310 28 R C -1.602 174.493 176.300 -0.342 0.000 0.955 28 R CA -0.675 55.200 56.100 -0.373 0.000 0.851 28 R CB 1.461 31.601 30.300 -0.267 0.000 1.161 28 R HN 0.914 nan 8.270 nan 0.000 0.446 29 L N 3.038 123.996 121.223 -0.442 0.000 2.342 29 L HA 0.447 4.680 4.340 -0.177 0.000 0.271 29 L C -0.512 176.322 176.870 -0.060 0.000 1.008 29 L CA -1.276 53.419 54.840 -0.241 0.000 0.818 29 L CB 1.847 43.727 42.059 -0.299 0.000 1.296 29 L HN 0.681 nan 8.230 nan 0.000 0.427 30 H N 1.714 120.780 119.070 -0.007 0.000 2.467 30 H HA 0.494 4.921 4.556 -0.214 0.000 0.326 30 H C -1.275 174.172 175.328 0.198 0.000 1.094 30 H CA -0.428 55.669 56.048 0.081 0.000 1.253 30 H CB 0.914 30.679 29.762 0.005 0.000 1.439 30 H HN 0.393 nan 8.280 nan 0.000 0.479 31 Y N 0.941 120.971 120.300 -0.450 0.000 2.602 31 Y HA 0.691 5.163 4.550 -0.130 0.000 0.342 31 Y C -1.282 174.452 175.900 -0.278 0.000 1.029 31 Y CA -1.523 56.452 58.100 -0.209 0.000 1.080 31 Y CB 1.289 39.801 38.460 0.087 0.000 1.284 31 Y HN 0.542 nan 8.280 nan 0.000 0.485 32 T N 4.074 118.522 114.554 -0.176 0.000 2.985 32 T HA 0.348 4.592 4.350 -0.177 0.000 0.315 32 T C -3.040 171.624 174.700 -0.061 0.000 1.001 32 T CA -1.283 60.671 62.100 -0.244 0.000 1.016 32 T CB 1.162 69.912 68.868 -0.195 0.000 0.993 32 T HN 0.470 nan 8.240 nan 0.000 0.454 33 P HA 0.268 nan 4.420 nan 0.000 0.265 33 P C 1.057 178.379 177.300 0.037 0.000 1.193 33 P CA 0.700 63.892 63.100 0.153 0.000 0.765 33 P CB 0.587 32.441 31.700 0.257 0.000 0.823 34 G N 1.210 110.032 108.800 0.037 0.000 2.217 34 G HA2 -0.043 3.811 3.960 -0.177 0.000 0.246 34 G HA3 -0.043 3.811 3.960 -0.177 0.000 0.246 34 G C 0.129 175.015 174.900 -0.024 0.000 0.990 34 G CA 0.101 45.202 45.100 0.001 0.000 0.627 34 G HN 0.935 nan 8.290 nan 0.000 0.522 35 A N -0.499 122.295 122.820 -0.044 0.000 2.435 35 A HA 0.837 5.051 4.320 -0.177 0.000 0.304 35 A C 0.561 178.093 177.584 -0.087 0.000 1.064 35 A CA 0.745 52.749 52.037 -0.055 0.000 0.727 35 A CB 1.503 20.471 19.000 -0.053 0.000 1.284 35 A HN 0.799 nan 8.150 nan 0.000 0.415 36 S N 0.761 116.418 115.700 -0.071 0.000 2.685 36 S HA 0.111 4.475 4.470 -0.177 0.000 0.240 36 S C 0.655 175.224 174.600 -0.052 0.000 0.967 36 S CA 0.161 58.311 58.200 -0.084 0.000 1.009 36 S CB -0.279 62.894 63.200 -0.046 0.000 0.776 36 S HN 0.602 nan 8.310 nan 0.000 0.467 37 S N 2.402 118.075 115.700 -0.046 0.000 2.618 37 S HA 0.135 4.499 4.470 -0.177 0.000 0.242 37 S C -0.045 174.566 174.600 0.017 0.000 0.972 37 S CA -0.426 57.768 58.200 -0.011 0.000 1.004 37 S CB -0.027 63.168 63.200 -0.009 0.000 0.778 37 S HN 0.479 nan 8.310 nan 0.000 0.459 38 D N 2.287 122.694 120.400 0.013 0.000 2.372 38 D HA 0.197 4.731 4.640 -0.177 0.000 0.243 38 D C 0.096 176.454 176.300 0.096 0.000 1.121 38 D CA 0.668 54.712 54.000 0.073 0.000 0.898 38 D CB 0.903 41.769 40.800 0.111 0.000 1.202 38 D HN 0.009 nan 8.370 nan 0.000 0.428 39 T N 1.257 115.884 114.554 0.121 0.000 2.886 39 T HA 0.398 4.642 4.350 -0.177 0.000 0.292 39 T C 0.278 175.010 174.700 0.055 0.000 1.012 39 T CA -0.577 61.575 62.100 0.086 0.000 0.982 39 T CB 0.975 69.896 68.868 0.088 0.000 1.018 39 T HN 0.140 nan 8.240 nan 0.000 0.451 40 I N 4.525 125.106 120.570 0.017 0.000 2.436 40 I HA 0.146 4.210 4.170 -0.177 0.000 0.289 40 I C 1.099 177.195 176.117 -0.034 0.000 1.083 40 I CA 0.049 61.334 61.300 -0.025 0.000 1.372 40 I CB 0.700 38.684 38.000 -0.026 0.000 1.408 40 I HN 0.592 nan 8.210 nan 0.000 0.516 41 L N 4.555 125.744 121.223 -0.057 0.000 2.357 41 L HA 0.148 4.382 4.340 -0.177 0.000 0.211 41 L C 0.478 177.310 176.870 -0.064 0.000 1.075 41 L CA 0.737 55.546 54.840 -0.052 0.000 0.830 41 L CB -0.077 41.953 42.059 -0.047 0.000 0.996 41 L HN 0.525 nan 8.230 nan 0.000 0.467 42 T N 0.831 115.326 114.554 -0.099 0.000 2.864 42 T HA 0.276 4.519 4.350 -0.177 0.000 0.299 42 T C -0.120 174.473 174.700 -0.179 0.000 1.011 42 T CA -0.655 61.373 62.100 -0.120 0.000 0.975 42 T CB 1.035 69.840 68.868 -0.106 0.000 0.962 42 T HN -0.004 nan 8.240 nan 0.000 0.448 43 N N 1.903 120.521 118.700 -0.138 0.000 2.374 43 N HA 0.042 4.676 4.740 -0.177 0.000 0.241 43 N C 0.172 175.558 175.510 -0.206 0.000 1.262 43 N CA -0.380 52.591 53.050 -0.132 0.000 0.880 43 N CB 0.416 38.851 38.487 -0.087 0.000 1.105 43 N HN 0.522 nan 8.380 nan 0.000 0.438 44 L N 2.573 123.697 121.223 -0.165 0.000 2.601 44 L HA -0.047 4.186 4.340 -0.177 0.000 0.277 44 L C 0.734 177.493 176.870 -0.186 0.000 1.219 44 L CA 0.848 55.569 54.840 -0.198 0.000 0.915 44 L CB 0.036 41.996 42.059 -0.164 0.000 1.160 44 L HN 0.634 nan 8.230 nan 0.000 0.494 45 R N 3.657 124.029 120.500 -0.213 0.000 2.728 45 R HA 0.432 4.665 4.340 -0.177 0.000 0.274 45 R C -1.379 174.977 176.300 0.094 0.000 1.030 45 R CA -1.199 54.860 56.100 -0.069 0.000 0.876 45 R CB 0.458 30.723 30.300 -0.060 0.000 1.259 45 R HN 0.483 nan 8.270 nan 0.000 0.468 46 L N 1.745 123.056 121.223 0.147 0.000 2.514 46 L HA 0.032 4.266 4.340 -0.177 0.000 0.280 46 L C 1.894 179.019 176.870 0.424 0.000 1.223 46 L CA 0.108 55.087 54.840 0.230 0.000 0.864 46 L CB 0.297 42.448 42.059 0.153 0.000 1.118 46 L HN 0.597 nan 8.230 nan 0.000 0.494 47 I N 1.195 122.034 120.570 0.449 0.000 2.208 47 I HA -0.311 3.752 4.170 -0.177 0.000 0.245 47 I C 2.410 178.778 176.117 0.420 0.000 1.097 47 I CA 1.725 63.321 61.300 0.492 0.000 1.363 47 I CB -0.151 38.035 38.000 0.310 0.000 1.051 47 I HN 0.891 nan 8.210 nan 0.000 0.413 48 S N -0.672 115.190 115.700 0.270 0.000 2.481 48 S HA -0.070 4.294 4.470 -0.177 0.000 0.231 48 S C 1.938 176.648 174.600 0.185 0.000 0.996 48 S CA 1.092 59.413 58.200 0.202 0.000 0.942 48 S CB -0.211 63.067 63.200 0.129 0.000 0.768 48 S HN 0.320 nan 8.310 nan 0.000 0.520 49 S N 1.572 117.396 115.700 0.207 0.000 2.377 49 S HA 0.172 4.536 4.470 -0.177 0.000 0.223 49 S C 2.086 176.768 174.600 0.137 0.000 1.030 49 S CA 0.824 59.116 58.200 0.153 0.000 0.970 49 S CB -0.833 62.452 63.200 0.141 0.000 0.830 49 S HN 0.723 nan 8.310 nan 0.000 0.473 50 G N 0.340 109.276 108.800 0.227 0.000 2.430 50 G HA2 0.053 3.907 3.960 -0.177 0.000 0.216 50 G HA3 0.053 3.907 3.960 -0.177 0.000 0.216 50 G C 0.176 174.778 174.900 -0.498 0.000 1.146 50 G CA 0.193 45.257 45.100 -0.059 0.000 0.793 50 G HN 0.485 nan 8.290 nan 0.000 0.537 51 F N 0.174 120.135 119.950 0.019 0.000 2.660 51 F HA 0.367 4.787 4.527 -0.179 0.000 0.352 51 F C -1.859 173.948 175.800 0.011 0.000 1.257 51 F CA -2.018 55.973 58.000 -0.014 0.000 1.200 51 F CB 2.204 41.158 39.000 -0.077 0.000 1.473 51 F HN -0.101 nan 8.300 nan 0.000 0.561 52 P HA -0.231 nan 4.420 nan 0.000 0.216 52 P C 1.773 179.123 177.300 0.084 0.000 1.150 52 P CA 1.835 64.990 63.100 0.092 0.000 0.843 52 P CB 0.089 31.819 31.700 0.052 0.000 0.787 53 S N -1.581 114.166 115.700 0.078 0.000 2.488 53 S HA -0.129 4.235 4.470 -0.177 0.000 0.246 53 S C 1.490 176.126 174.600 0.060 0.000 0.992 53 S CA 1.076 59.306 58.200 0.051 0.000 0.963 53 S CB -1.066 62.150 63.200 0.026 0.000 0.754 53 S HN -0.009 nan 8.310 nan 0.000 0.519 54 L N 0.879 122.159 121.223 0.096 0.000 2.640 54 L HA 0.524 4.757 4.340 -0.177 0.000 0.230 54 L C 1.224 178.151 176.870 0.095 0.000 1.123 54 L CA -0.360 54.545 54.840 0.109 0.000 0.900 54 L CB -0.935 41.184 42.059 0.100 0.000 1.146 54 L HN 0.376 nan 8.230 nan 0.000 0.484 55 A N -0.499 122.367 122.820 0.077 0.000 2.477 55 A HA 0.468 4.682 4.320 -0.177 0.000 0.246 55 A C 1.438 179.037 177.584 0.025 0.000 1.078 55 A CA 0.557 52.626 52.037 0.054 0.000 0.770 55 A CB -0.376 18.655 19.000 0.052 0.000 1.011 55 A HN 0.692 nan 8.150 nan 0.000 0.494 56 G N 1.301 110.103 108.800 0.002 0.000 2.137 56 G HA2 -0.003 3.851 3.960 -0.177 0.000 0.237 56 G HA3 -0.003 3.851 3.960 -0.177 0.000 0.237 56 G C 0.304 175.169 174.900 -0.059 0.000 1.002 56 G CA 1.016 46.102 45.100 -0.024 0.000 0.702 56 G HN 2.473 nan 8.290 nan 0.000 0.515 57 T N -4.336 110.169 114.554 -0.081 0.000 2.883 57 T HA 0.727 4.970 4.350 -0.177 0.000 0.296 57 T C -1.830 172.674 174.700 -0.326 0.000 1.117 57 T CA -0.999 60.987 62.100 -0.191 0.000 1.006 57 T CB 2.748 71.571 68.868 -0.075 0.000 1.191 57 T HN -0.158 nan 8.240 nan 0.000 0.508 58 P HA 0.034 nan 4.420 nan 0.000 0.221 58 P C 0.854 177.841 177.300 -0.521 0.000 1.145 58 P CA 0.816 63.565 63.100 -0.585 0.000 0.795 58 P CB -0.233 31.033 31.700 -0.723 0.000 0.775 59 F N -0.611 119.293 119.950 -0.075 0.000 2.325 59 F HA 0.052 4.473 4.527 -0.176 0.000 0.299 59 F C 2.323 178.069 175.800 -0.090 0.000 1.090 59 F CA 0.752 58.681 58.000 -0.117 0.000 1.392 59 F CB -1.580 37.304 39.000 -0.194 0.000 1.053 59 F HN -0.082 nan 8.300 nan 0.000 0.521 60 A N -1.146 121.699 122.820 0.043 0.000 1.887 60 A HA 0.089 4.302 4.320 -0.177 0.000 0.212 60 A C 0.739 178.347 177.584 0.040 0.000 1.198 60 A CA 0.826 52.901 52.037 0.063 0.000 0.628 60 A CB 0.025 19.060 19.000 0.058 0.000 0.847 60 A HN 0.111 nan 8.150 nan 0.000 0.449 61 E N -0.987 119.204 120.200 -0.016 0.000 2.274 61 E HA 0.247 4.491 4.350 -0.177 0.000 0.269 61 E C -2.408 174.155 176.600 -0.060 0.000 0.891 61 E CA -1.585 54.806 56.400 -0.016 0.000 0.784 61 E CB 2.030 31.723 29.700 -0.013 0.000 1.225 61 E HN 0.137 nan 8.360 nan 0.000 0.412 62 P HA 0.027 nan 4.420 nan 0.000 0.237 62 P C 0.454 177.775 177.300 0.036 0.000 1.178 62 P CA 0.725 63.829 63.100 0.007 0.000 0.766 62 P CB 0.768 32.476 31.700 0.013 0.000 0.876 63 G N -0.048 108.769 108.800 0.028 0.000 2.343 63 G HA2 -0.023 3.830 3.960 -0.177 0.000 0.465 63 G HA3 -0.023 3.830 3.960 -0.177 0.000 0.465 63 G C -1.456 173.489 174.900 0.075 0.000 1.282 63 G CA -0.895 44.249 45.100 0.072 0.000 0.996 63 G HN 0.063 nan 8.290 nan 0.000 0.521 64 I N 1.454 122.045 120.570 0.036 0.000 2.342 64 I HA 0.312 4.376 4.170 -0.177 0.000 0.291 64 I C 0.455 176.618 176.117 0.077 0.000 1.010 64 I CA -0.328 60.956 61.300 -0.027 0.000 1.308 64 I CB 1.573 39.262 38.000 -0.518 0.000 1.400 64 I HN 0.656 nan 8.210 nan 0.000 0.488 65 D N 4.159 124.651 120.400 0.153 0.000 2.431 65 D HA 0.148 4.682 4.640 -0.177 0.000 0.213 65 D C -0.144 176.282 176.300 0.209 0.000 1.130 65 D CA -0.158 53.948 54.000 0.176 0.000 0.834 65 D CB 0.501 41.398 40.800 0.161 0.000 0.985 65 D HN 0.374 nan 8.370 nan 0.000 0.504 66 C N 0.451 119.899 119.300 0.246 0.000 3.276 66 C HA 0.672 5.026 4.460 -0.177 0.000 0.394 66 C C -1.849 173.382 174.990 0.402 0.000 1.065 66 C CA 0.075 59.274 59.018 0.302 0.000 1.159 66 C CB 0.539 28.388 27.740 0.182 0.000 1.527 66 C HN 0.454 nan 8.230 nan 0.000 0.571 67 S N 2.843 118.805 115.700 0.437 0.000 2.565 67 S HA 0.886 5.249 4.470 -0.177 0.000 0.274 67 S C -1.160 173.745 174.600 0.509 0.000 1.144 67 S CA -0.601 57.809 58.200 0.349 0.000 0.849 67 S CB 1.186 64.491 63.200 0.175 0.000 1.103 67 S HN 2.029 nan 8.310 nan 0.000 0.455 68 F N -0.727 119.407 119.950 0.305 0.000 2.619 68 F HA 0.669 5.089 4.527 -0.179 0.000 0.308 68 F C -0.588 175.346 175.800 0.223 0.000 1.097 68 F CA -1.023 57.186 58.000 0.347 0.000 0.953 68 F CB 0.896 40.089 39.000 0.321 0.000 1.287 68 F HN 0.956 nan 8.300 nan 0.000 0.446 69 H N 1.466 120.813 119.070 0.461 0.000 2.652 69 H HA 0.368 4.820 4.556 -0.173 0.000 0.349 69 H C -0.093 175.427 175.328 0.321 0.000 1.099 69 H CA 0.879 57.124 56.048 0.327 0.000 1.417 69 H CB 2.043 32.084 29.762 0.464 0.000 1.457 69 H HN 1.002 nan 8.280 nan 0.000 0.568 70 T N 1.349 115.700 114.554 -0.338 0.000 3.499 70 T HA 0.192 4.436 4.350 -0.177 0.000 0.227 70 T C 0.243 174.778 174.700 -0.277 0.000 0.946 70 T CA 0.041 61.912 62.100 -0.381 0.000 1.368 70 T CB 0.448 68.902 68.868 -0.690 0.000 1.227 70 T HN 0.766 nan 8.240 nan 0.000 0.398 71 E N 0.306 120.318 120.200 -0.315 0.000 2.423 71 E HA 0.595 4.839 4.350 -0.177 0.000 0.280 71 E C 0.098 176.659 176.600 -0.066 0.000 1.030 71 E CA -0.881 55.494 56.400 -0.041 0.000 0.812 71 E CB 1.341 31.151 29.700 0.182 0.000 1.313 71 E HN 0.724 nan 8.360 nan 0.000 0.456 72 A N 1.578 124.442 122.820 0.072 0.000 5.483 72 A HA -0.256 3.958 4.320 -0.177 0.000 0.309 72 A C 0.704 178.283 177.584 -0.009 0.000 1.898 72 A CA 1.261 53.323 52.037 0.042 0.000 0.716 72 A CB -1.984 17.007 19.000 -0.015 0.000 1.309 72 A HN 0.824 nan 8.150 nan 0.000 0.380 73 S N 1.697 117.285 115.700 -0.187 0.000 2.481 73 S HA 0.409 4.773 4.470 -0.177 0.000 0.243 73 S C -0.107 174.093 174.600 -0.666 0.000 1.152 73 S CA 0.337 58.217 58.200 -0.534 0.000 1.168 73 S CB -0.174 62.641 63.200 -0.642 0.000 0.835 73 S HN 0.497 nan 8.310 nan 0.000 0.474 74 E N 1.311 121.280 120.200 -0.385 0.000 2.207 74 E HA 0.812 5.055 4.350 -0.177 0.000 0.270 74 E C -0.559 175.778 176.600 -0.438 0.000 0.927 74 E CA -0.703 55.385 56.400 -0.521 0.000 0.799 74 E CB 1.917 31.268 29.700 -0.580 0.000 1.172 74 E HN 0.332 nan 8.360 nan 0.000 0.404 75 A N 1.908 124.336 122.820 -0.653 0.000 2.604 75 A HA 0.501 4.715 4.320 -0.177 0.000 0.295 75 A C -2.040 175.092 177.584 -0.753 0.000 1.067 75 A CA -0.635 51.011 52.037 -0.652 0.000 0.683 75 A CB 0.770 19.153 19.000 -1.029 0.000 1.281 75 A HN 0.536 nan 8.150 nan 0.000 0.407 76 Y N 0.418 120.287 120.300 -0.720 0.000 2.323 76 Y HA 0.506 4.949 4.550 -0.178 0.000 0.331 76 Y C 0.588 175.982 175.900 -0.844 0.000 1.092 76 Y CA 0.056 57.692 58.100 -0.772 0.000 1.150 76 Y CB 1.950 39.779 38.460 -1.051 0.000 1.200 76 Y HN 0.780 nan 8.280 nan 0.000 0.472 77 V N 1.002 120.441 119.914 -0.792 0.000 2.914 77 V HA 0.745 4.759 4.120 -0.177 0.000 0.314 77 V C -1.191 174.431 176.094 -0.786 0.000 1.084 77 V CA -1.296 60.589 62.300 -0.691 0.000 0.963 77 V CB 2.088 33.404 31.823 -0.846 0.000 1.025 77 V HN 0.545 nan 8.190 nan 0.000 0.432 78 F N 0.786 120.725 119.950 -0.018 0.000 2.629 78 F HA 0.849 5.269 4.527 -0.178 0.000 0.316 78 F C 0.248 176.271 175.800 0.372 0.000 1.081 78 F CA -0.611 57.558 58.000 0.281 0.000 0.954 78 F CB 2.401 41.533 39.000 0.219 0.000 1.337 78 F HN 0.726 nan 8.300 nan 0.000 0.474 79 S N 0.835 116.866 115.700 0.551 0.000 2.599 79 S HA 0.535 4.898 4.470 -0.177 0.000 0.269 79 S C -0.101 174.633 174.600 0.224 0.000 1.135 79 S CA 0.044 58.407 58.200 0.272 0.000 1.027 79 S CB 0.463 63.693 63.200 0.049 0.000 1.129 79 S HN 1.614 nan 8.310 nan 0.000 0.458 80 G N 5.443 114.354 108.800 0.184 0.000 2.622 80 G HA2 -0.377 3.477 3.960 -0.177 0.000 0.307 80 G HA3 -0.377 3.477 3.960 -0.177 0.000 0.307 80 G C 0.402 175.401 174.900 0.165 0.000 1.226 80 G CA 0.816 46.005 45.100 0.149 0.000 0.997 80 G HN 1.532 nan 8.290 nan 0.000 0.551 81 N N 0.176 118.934 118.700 0.096 0.000 2.322 81 N HA 0.326 4.960 4.740 -0.177 0.000 0.216 81 N C 0.327 175.736 175.510 -0.168 0.000 1.144 81 N CA 0.179 53.222 53.050 -0.011 0.000 0.830 81 N CB 0.024 38.455 38.487 -0.094 0.000 1.034 81 N HN 0.746 nan 8.380 nan 0.000 0.484 82 H N -0.780 118.417 119.070 0.211 0.000 2.622 82 H HA 0.529 4.978 4.556 -0.178 0.000 0.363 82 H C -1.103 174.474 175.328 0.416 0.000 1.151 82 H CA -0.745 55.434 56.048 0.218 0.000 1.184 82 H CB 2.103 31.868 29.762 0.005 0.000 1.643 82 H HN 0.061 nan 8.280 nan 0.000 0.531 83 S N 1.133 117.109 115.700 0.459 0.000 2.569 83 S HA 0.876 5.240 4.470 -0.177 0.000 0.280 83 S C -1.550 173.059 174.600 0.014 0.000 1.111 83 S CA -0.305 57.945 58.200 0.082 0.000 0.887 83 S CB 1.100 64.258 63.200 -0.069 0.000 1.095 83 S HN 0.833 nan 8.310 nan 0.000 0.476 84 A N 2.272 124.804 122.820 -0.479 0.000 2.549 84 A HA 0.678 4.891 4.320 -0.177 0.000 0.297 84 A C -2.140 175.160 177.584 -0.474 0.000 1.061 84 A CA -0.475 51.303 52.037 -0.432 0.000 0.690 84 A CB 1.104 19.719 19.000 -0.641 0.000 1.287 84 A HN 0.821 nan 8.150 nan 0.000 0.402 85 Y N 2.451 122.408 120.300 -0.572 0.000 2.330 85 Y HA 0.684 5.127 4.550 -0.178 0.000 0.336 85 Y C -0.071 175.483 175.900 -0.576 0.000 1.036 85 Y CA -1.190 56.393 58.100 -0.861 0.000 1.125 85 Y CB 0.989 38.922 38.460 -0.877 0.000 1.194 85 Y HN 0.745 nan 8.280 nan 0.000 0.469 86 I N 2.250 122.279 120.570 -0.902 0.000 2.934 86 I HA 0.564 4.627 4.170 -0.177 0.000 0.306 86 I C -1.490 174.243 176.117 -0.640 0.000 1.110 86 I CA -0.985 59.940 61.300 -0.625 0.000 1.019 86 I CB 2.598 40.313 38.000 -0.475 0.000 1.227 86 I HN 0.414 nan 8.210 nan 0.000 0.434 87 D N 3.119 123.275 120.400 -0.407 0.000 2.471 87 D HA 0.233 4.766 4.640 -0.177 0.000 0.245 87 D C -0.248 175.927 176.300 -0.207 0.000 1.116 87 D CA -0.451 53.321 54.000 -0.380 0.000 0.853 87 D CB 1.251 41.854 40.800 -0.329 0.000 1.123 87 D HN 0.675 nan 8.370 nan 0.000 0.540 88 Y N 2.749 122.990 120.300 -0.098 0.000 2.511 88 Y HA 0.425 4.867 4.550 -0.180 0.000 0.279 88 Y C 1.269 177.185 175.900 0.026 0.000 1.157 88 Y CA -0.090 58.033 58.100 0.039 0.000 1.300 88 Y CB -0.507 38.067 38.460 0.190 0.000 1.052 88 Y HN 0.417 nan 8.280 nan 0.000 0.529 89 A N 0.517 123.170 122.820 -0.278 0.000 2.203 89 A HA -0.193 4.021 4.320 -0.177 0.000 0.279 89 A C -2.382 175.207 177.584 0.008 0.000 1.396 89 A CA -0.055 51.898 52.037 -0.139 0.000 0.747 89 A CB -2.074 16.877 19.000 -0.082 0.000 1.151 89 A HN 0.427 nan 8.150 nan 0.000 0.345 90 P HA 0.310 nan 4.420 nan 0.000 0.262 90 P C 1.241 178.605 177.300 0.106 0.000 1.182 90 P CA 1.890 65.118 63.100 0.214 0.000 0.761 90 P CB 0.395 32.280 31.700 0.307 0.000 0.795 91 G N 1.468 110.321 108.800 0.088 0.000 2.143 91 G HA2 -0.187 3.666 3.960 -0.177 0.000 0.249 91 G HA3 -0.187 3.666 3.960 -0.177 0.000 0.249 91 G C 0.238 175.154 174.900 0.026 0.000 0.981 91 G CA 0.372 45.502 45.100 0.050 0.000 0.665 91 G HN 0.887 nan 8.290 nan 0.000 0.528 92 T N -3.959 110.606 114.554 0.019 0.000 2.838 92 T HA 0.666 4.910 4.350 -0.177 0.000 0.292 92 T C 0.948 175.646 174.700 -0.002 0.000 1.113 92 T CA 0.806 62.909 62.100 0.005 0.000 1.008 92 T CB 1.542 70.408 68.868 -0.003 0.000 1.259 92 T HN 1.038 nan 8.240 nan 0.000 0.520 93 T N -0.872 113.679 114.554 -0.005 0.000 3.235 93 T HA 0.214 4.458 4.350 -0.177 0.000 0.251 93 T C 0.358 175.053 174.700 -0.008 0.000 1.060 93 T CA -0.468 61.629 62.100 -0.006 0.000 0.949 93 T CB -0.699 68.167 68.868 -0.003 0.000 1.020 93 T HN 0.576 nan 8.240 nan 0.000 0.564 94 N N 2.990 121.682 118.700 -0.013 0.000 2.279 94 N HA 0.063 4.697 4.740 -0.177 0.000 0.226 94 N C -0.135 175.357 175.510 -0.029 0.000 1.126 94 N CA -0.135 52.902 53.050 -0.022 0.000 0.846 94 N CB 0.204 38.674 38.487 -0.029 0.000 1.050 94 N HN 0.738 nan 8.380 nan 0.000 0.502 95 D N 1.543 121.936 120.400 -0.012 0.000 2.400 95 D HA 0.047 4.580 4.640 -0.177 0.000 0.238 95 D C 0.330 176.619 176.300 -0.018 0.000 1.157 95 D CA 0.393 54.394 54.000 0.002 0.000 0.889 95 D CB 1.121 41.961 40.800 0.066 0.000 1.199 95 D HN 0.235 nan 8.370 nan 0.000 0.436 96 K N -0.161 120.209 120.400 -0.051 0.000 2.597 96 K HA 0.464 4.677 4.320 -0.177 0.000 0.282 96 K C -1.146 175.380 176.600 -0.124 0.000 0.975 96 K CA -0.951 55.293 56.287 -0.071 0.000 0.867 96 K CB 0.856 33.310 32.500 -0.075 0.000 1.465 96 K HN 0.348 nan 8.250 nan 0.000 0.417 97 I N 3.504 124.008 120.570 -0.111 0.000 2.312 97 I HA 0.098 4.162 4.170 -0.177 0.000 0.291 97 I C 1.109 177.145 176.117 -0.136 0.000 1.031 97 I CA -0.712 60.497 61.300 -0.151 0.000 1.293 97 I CB 0.789 38.730 38.000 -0.098 0.000 1.403 97 I HN 0.561 nan 8.210 nan 0.000 0.484 98 L N 6.701 127.812 121.223 -0.186 0.000 2.072 98 L HA 0.057 4.290 4.340 -0.177 0.000 0.205 98 L C 0.239 177.073 176.870 -0.060 0.000 1.079 98 L CA 0.960 55.727 54.840 -0.121 0.000 0.752 98 L CB -0.162 41.810 42.059 -0.145 0.000 0.906 98 L HN 0.360 nan 8.230 nan 0.000 0.436 99 V N -0.555 119.321 119.914 -0.064 0.000 2.668 99 V HA 0.807 4.821 4.120 -0.177 0.000 0.304 99 V C 0.084 176.152 176.094 -0.043 0.000 1.071 99 V CA -0.328 61.952 62.300 -0.032 0.000 0.894 99 V CB 1.026 32.845 31.823 -0.007 0.000 1.008 99 V HN 0.461 nan 8.190 nan 0.000 0.425 100 G N 6.067 114.860 108.800 -0.012 0.000 2.409 100 G HA2 0.035 3.889 3.960 -0.177 0.000 0.421 100 G HA3 0.035 3.889 3.960 -0.177 0.000 0.421 100 G C -3.251 171.680 174.900 0.051 0.000 1.259 100 G CA -0.817 44.301 45.100 0.030 0.000 1.011 100 G HN 0.666 nan 8.290 nan 0.000 0.497 101 P HA 0.472 nan 4.420 nan 0.000 0.271 101 P C 0.285 177.686 177.300 0.168 0.000 1.216 101 P CA 0.727 63.953 63.100 0.211 0.000 0.776 101 P CB 1.130 32.937 31.700 0.179 0.000 0.881 102 T N -1.856 112.831 114.554 0.222 0.000 2.778 102 T HA 0.651 4.894 4.350 -0.177 0.000 0.293 102 T C -0.086 174.753 174.700 0.233 0.000 1.144 102 T CA -0.757 61.452 62.100 0.182 0.000 1.010 102 T CB 0.923 69.833 68.868 0.069 0.000 1.325 102 T HN 0.406 nan 8.240 nan 0.000 0.515 103 T N -1.032 113.569 114.554 0.079 0.000 2.816 103 T HA 0.483 4.727 4.350 -0.177 0.000 0.282 103 T C 1.602 176.329 174.700 0.044 0.000 0.993 103 T CA -0.887 61.153 62.100 -0.099 0.000 0.994 103 T CB 0.156 68.938 68.868 -0.143 0.000 1.025 103 T HN 0.555 nan 8.240 nan 0.000 0.529 104 I N 0.969 121.596 120.570 0.095 0.000 2.163 104 I HA -0.185 3.879 4.170 -0.177 0.000 0.243 104 I C 2.983 179.229 176.117 0.214 0.000 1.085 104 I CA 1.841 63.299 61.300 0.264 0.000 1.347 104 I CB -0.787 37.397 38.000 0.308 0.000 1.044 104 I HN 0.886 nan 8.210 nan 0.000 0.408 105 A N 0.050 122.943 122.820 0.121 0.000 2.019 105 A HA -0.209 4.005 4.320 -0.177 0.000 0.219 105 A C 2.155 179.772 177.584 0.056 0.000 1.164 105 A CA 1.597 53.691 52.037 0.095 0.000 0.644 105 A CB -0.489 18.547 19.000 0.060 0.000 0.805 105 A HN 0.473 nan 8.150 nan 0.000 0.449 106 E N -1.512 118.704 120.200 0.028 0.000 2.112 106 E HA -0.123 4.120 4.350 -0.177 0.000 0.190 106 E C 1.914 178.472 176.600 -0.070 0.000 0.979 106 E CA 1.217 57.612 56.400 -0.008 0.000 0.814 106 E CB -0.173 29.527 29.700 0.001 0.000 0.762 106 E HN 0.583 nan 8.360 nan 0.000 0.460 107 M N -0.188 119.344 119.600 -0.114 0.000 2.175 107 M HA -0.049 4.325 4.480 -0.177 0.000 0.264 107 M C -0.252 175.636 176.300 -0.687 0.000 1.063 107 M CA 1.478 56.537 55.300 -0.402 0.000 1.119 107 M CB 0.414 32.736 32.600 -0.463 0.000 1.377 107 M HN -0.100 nan 8.290 nan 0.000 0.415 108 F N -1.161 118.793 119.950 0.006 0.000 2.809 108 F HA 0.389 4.809 4.527 -0.178 0.000 0.369 108 F C -2.036 173.751 175.800 -0.022 0.000 1.225 108 F CA -2.228 55.755 58.000 -0.028 0.000 1.201 108 F CB 0.353 39.322 39.000 -0.050 0.000 1.527 108 F HN -0.025 nan 8.300 nan 0.000 0.565 109 P HA -0.231 nan 4.420 nan 0.000 0.218 109 P C 1.943 179.276 177.300 0.055 0.000 1.146 109 P CA 1.383 64.518 63.100 0.058 0.000 0.820 109 P CB 0.099 31.813 31.700 0.024 0.000 0.778 110 V N -3.733 116.213 119.914 0.055 0.000 2.720 110 V HA -0.170 3.843 4.120 -0.177 0.000 0.256 110 V C 1.723 177.817 176.094 0.000 0.000 1.082 110 V CA 1.674 63.978 62.300 0.006 0.000 1.101 110 V CB -1.511 30.291 31.823 -0.036 0.000 0.693 110 V HN 0.094 nan 8.190 nan 0.000 0.479 111 L N 0.101 121.348 121.223 0.040 0.000 2.567 111 L HA 0.251 4.485 4.340 -0.177 0.000 0.225 111 L C 1.108 178.033 176.870 0.092 0.000 1.119 111 L CA -0.038 54.837 54.840 0.058 0.000 0.871 111 L CB -0.638 41.464 42.059 0.071 0.000 1.036 111 L HN 0.321 nan 8.230 nan 0.000 0.459 112 N N 2.020 120.762 118.700 0.070 0.000 2.412 112 N HA -0.127 4.507 4.740 -0.177 0.000 0.258 112 N C 0.271 175.810 175.510 0.049 0.000 1.236 112 N CA 0.839 53.923 53.050 0.057 0.000 0.882 112 N CB -0.025 38.486 38.487 0.040 0.000 1.066 112 N HN 0.230 nan 8.380 nan 0.000 0.465 113 N N -0.659 118.068 118.700 0.045 0.000 2.782 113 N HA -0.213 4.421 4.740 -0.177 0.000 0.251 113 N C -0.752 174.782 175.510 0.040 0.000 1.101 113 N CA 1.137 54.207 53.050 0.034 0.000 0.764 113 N CB -1.155 37.345 38.487 0.022 0.000 1.122 113 N HN 0.765 nan 8.380 nan 0.000 0.561 114 T N -3.837 110.757 114.554 0.068 0.000 2.938 114 T HA 0.571 4.815 4.350 -0.177 0.000 0.285 114 T C 1.612 176.335 174.700 0.039 0.000 1.028 114 T CA -0.339 61.812 62.100 0.086 0.000 1.005 114 T CB 1.588 70.585 68.868 0.216 0.000 1.157 114 T HN 0.156 nan 8.240 nan 0.000 0.550 115 V N -1.576 118.303 119.914 -0.058 0.000 2.867 115 V HA 0.055 4.068 4.120 -0.177 0.000 0.260 115 V C 1.870 177.816 176.094 -0.246 0.000 1.099 115 V CA 1.121 63.302 62.300 -0.198 0.000 1.122 115 V CB -1.653 29.973 31.823 -0.329 0.000 0.708 115 V HN 0.762 nan 8.190 nan 0.000 0.490 116 F N 1.264 121.196 119.950 -0.030 0.000 2.456 116 F HA 0.115 4.535 4.527 -0.178 0.000 0.298 116 F C 2.466 178.258 175.800 -0.013 0.000 1.104 116 F CA 1.310 59.284 58.000 -0.043 0.000 1.435 116 F CB -0.381 38.568 39.000 -0.085 0.000 1.078 116 F HN 0.236 nan 8.300 nan 0.000 0.546 117 E N 0.806 121.109 120.200 0.172 0.000 2.070 117 E HA -0.251 3.993 4.350 -0.177 0.000 0.197 117 E C 1.387 178.037 176.600 0.085 0.000 1.004 117 E CA 2.002 58.475 56.400 0.121 0.000 0.805 117 E CB -0.117 29.631 29.700 0.080 0.000 0.744 117 E HN 0.273 nan 8.360 nan 0.000 0.451 118 D N -0.280 120.151 120.400 0.051 0.000 2.317 118 D HA -0.007 4.527 4.640 -0.177 0.000 0.211 118 D C 0.373 176.704 176.300 0.052 0.000 0.966 118 D CA 1.122 55.142 54.000 0.034 0.000 0.876 118 D CB 0.488 41.297 40.800 0.015 0.000 0.927 118 D HN 0.210 nan 8.370 nan 0.000 0.519 119 S N -1.088 114.650 115.700 0.064 0.000 2.710 119 S HA 0.355 4.719 4.470 -0.177 0.000 0.274 119 S C -1.505 173.125 174.600 0.050 0.000 1.029 119 S CA -1.000 57.247 58.200 0.079 0.000 0.864 119 S CB 0.454 63.696 63.200 0.070 0.000 1.103 119 S HN -0.004 nan 8.310 nan 0.000 0.460 120 I N 2.092 122.679 120.570 0.028 0.000 2.447 120 I HA 0.357 4.420 4.170 -0.177 0.000 0.287 120 I C 0.051 176.204 176.117 0.060 0.000 1.023 120 I CA -0.842 60.468 61.300 0.017 0.000 1.083 120 I CB 1.898 39.790 38.000 -0.180 0.000 1.245 120 I HN 0.700 nan 8.210 nan 0.000 0.434 121 D N 3.093 123.562 120.400 0.114 0.000 2.092 121 D HA -0.082 4.452 4.640 -0.177 0.000 0.193 121 D C 0.749 177.174 176.300 0.209 0.000 0.994 121 D CA 1.602 55.695 54.000 0.154 0.000 0.828 121 D CB 0.239 41.138 40.800 0.166 0.000 0.963 121 D HN 0.661 nan 8.370 nan 0.000 0.450 122 S N -1.993 113.879 115.700 0.288 0.000 2.661 122 S HA 0.775 5.139 4.470 -0.177 0.000 0.268 122 S C -1.486 173.378 174.600 0.440 0.000 1.162 122 S CA -0.481 57.937 58.200 0.363 0.000 0.817 122 S CB 2.228 65.653 63.200 0.376 0.000 1.141 122 S HN 0.340 nan 8.310 nan 0.000 0.477 123 A N 0.335 123.457 122.820 0.503 0.000 2.590 123 A HA 0.731 4.945 4.320 -0.177 0.000 0.296 123 A C -1.468 176.420 177.584 0.506 0.000 1.050 123 A CA -0.800 51.456 52.037 0.366 0.000 0.697 123 A CB 0.505 19.614 19.000 0.183 0.000 1.277 123 A HN 2.045 nan 8.150 nan 0.000 0.411 124 F N -0.340 119.781 119.950 0.284 0.000 2.599 124 F HA 0.901 5.323 4.527 -0.175 0.000 0.311 124 F C -0.381 175.544 175.800 0.208 0.000 1.076 124 F CA -1.157 57.023 58.000 0.300 0.000 0.937 124 F CB 1.345 40.484 39.000 0.232 0.000 1.282 124 F HN 0.625 nan 8.300 nan 0.000 0.460 125 R N 2.266 123.040 120.500 0.457 0.000 2.449 125 R HA 0.359 4.592 4.340 -0.177 0.000 0.296 125 R C -0.058 176.479 176.300 0.395 0.000 1.047 125 R CA 0.267 56.586 56.100 0.366 0.000 1.018 125 R CB 0.510 31.127 30.300 0.527 0.000 0.962 125 R HN 0.886 nan 8.270 nan 0.000 0.428 126 S N 1.516 117.352 115.700 0.226 0.000 2.645 126 S HA 0.128 4.492 4.470 -0.177 0.000 0.266 126 S C 0.997 175.862 174.600 0.442 0.000 1.258 126 S CA -0.029 58.391 58.200 0.367 0.000 0.990 126 S CB 0.789 64.082 63.200 0.155 0.000 0.967 126 S HN 0.771 nan 8.310 nan 0.000 0.556 127 T N -0.197 114.680 114.554 0.540 0.000 3.054 127 T HA 0.203 4.447 4.350 -0.177 0.000 0.259 127 T C 0.691 175.530 174.700 0.232 0.000 1.092 127 T CA 0.259 62.563 62.100 0.341 0.000 1.121 127 T CB -0.170 68.846 68.868 0.246 0.000 0.912 127 T HN 0.525 nan 8.240 nan 0.000 0.489 128 K N 1.451 121.980 120.400 0.216 0.000 2.249 128 K HA 0.430 4.644 4.320 -0.177 0.000 0.280 128 K C 1.457 178.096 176.600 0.065 0.000 1.033 128 K CA 0.299 56.657 56.287 0.118 0.000 0.946 128 K CB 0.332 32.889 32.500 0.095 0.000 1.005 128 K HN 0.255 nan 8.250 nan 0.000 0.469 129 G N 3.889 112.713 108.800 0.040 0.000 2.698 129 G HA2 -0.333 3.520 3.960 -0.177 0.000 0.346 129 G HA3 -0.333 3.520 3.960 -0.177 0.000 0.346 129 G C 0.050 174.945 174.900 -0.008 0.000 1.287 129 G CA 0.582 45.681 45.100 -0.002 0.000 0.990 129 G HN 0.680 nan 8.290 nan 0.000 0.545 130 K N 2.141 122.464 120.400 -0.127 0.000 2.593 130 K HA 0.246 4.460 4.320 -0.177 0.000 0.208 130 K C 0.455 176.942 176.600 -0.187 0.000 1.051 130 K CA 0.028 56.143 56.287 -0.287 0.000 1.111 130 K CB 0.610 32.634 32.500 -0.794 0.000 0.849 130 K HN 0.729 nan 8.250 nan 0.000 0.479 131 E N 1.096 121.229 120.200 -0.111 0.000 2.383 131 E HA 0.260 4.503 4.350 -0.177 0.000 0.264 131 E C -0.340 176.121 176.600 -0.232 0.000 1.050 131 E CA -0.276 55.997 56.400 -0.213 0.000 0.896 131 E CB 1.512 31.052 29.700 -0.266 0.000 0.982 131 E HN -0.231 nan 8.360 nan 0.000 0.424 132 V N 2.758 122.398 119.914 -0.455 0.000 2.808 132 V HA 0.179 4.192 4.120 -0.177 0.000 0.308 132 V C -1.329 174.283 176.094 -0.802 0.000 1.099 132 V CA -0.931 61.005 62.300 -0.607 0.000 0.920 132 V CB 1.290 32.578 31.823 -0.892 0.000 1.014 132 V HN 0.562 nan 8.190 nan 0.000 0.425 133 Y N 4.416 124.218 120.300 -0.830 0.000 2.350 133 Y HA 0.604 5.047 4.550 -0.178 0.000 0.340 133 Y C 0.198 175.562 175.900 -0.893 0.000 1.006 133 Y CA -0.330 57.236 58.100 -0.891 0.000 1.166 133 Y CB 1.081 38.837 38.460 -1.173 0.000 1.168 133 Y HN 0.404 nan 8.280 nan 0.000 0.502 134 L N 4.816 125.629 121.223 -0.682 0.000 2.307 134 L HA 0.533 4.767 4.340 -0.177 0.000 0.284 134 L C -1.114 175.544 176.870 -0.353 0.000 1.023 134 L CA -0.680 53.868 54.840 -0.487 0.000 0.810 134 L CB 0.987 42.695 42.059 -0.585 0.000 1.231 134 L HN 0.442 nan 8.230 nan 0.000 0.423 135 F N 2.247 122.373 119.950 0.292 0.000 2.482 135 F HA 0.594 5.014 4.527 -0.178 0.000 0.331 135 F C 0.002 175.919 175.800 0.195 0.000 1.115 135 F CA -0.818 57.364 58.000 0.302 0.000 0.955 135 F CB 1.905 41.021 39.000 0.194 0.000 1.136 135 F HN 0.229 nan 8.300 nan 0.000 0.452 136 K N 2.317 122.834 120.400 0.195 0.000 2.652 136 K HA 0.610 4.824 4.320 -0.177 0.000 0.249 136 K C 0.117 176.669 176.600 -0.080 0.000 0.986 136 K CA 0.324 56.554 56.287 -0.095 0.000 0.867 136 K CB 1.099 33.253 32.500 -0.577 0.000 1.201 136 K HN 0.831 nan 8.250 nan 0.000 0.450 137 G N 3.919 112.719 108.800 0.001 0.000 2.611 137 G HA2 -0.404 3.450 3.960 -0.177 0.000 0.301 137 G HA3 -0.404 3.450 3.960 -0.177 0.000 0.301 137 G C 0.255 175.198 174.900 0.073 0.000 1.233 137 G CA 0.507 45.615 45.100 0.014 0.000 0.993 137 G HN 0.927 nan 8.290 nan 0.000 0.553 138 N N 1.066 119.804 118.700 0.063 0.000 2.314 138 N HA 0.127 4.760 4.740 -0.177 0.000 0.200 138 N C 0.303 175.920 175.510 0.177 0.000 1.135 138 N CA 0.682 53.802 53.050 0.116 0.000 0.835 138 N CB 0.300 38.835 38.487 0.080 0.000 0.989 138 N HN 0.499 nan 8.380 nan 0.000 0.478 139 K N 0.682 121.172 120.400 0.149 0.000 2.166 139 K HA 0.331 4.545 4.320 -0.177 0.000 0.245 139 K C -0.671 176.154 176.600 0.375 0.000 0.967 139 K CA -0.657 55.730 56.287 0.168 0.000 0.863 139 K CB 1.531 34.015 32.500 -0.025 0.000 1.107 139 K HN 0.286 nan 8.250 nan 0.000 0.436 140 Y N -2.711 117.766 120.300 0.296 0.000 2.625 140 Y HA 0.766 5.211 4.550 -0.176 0.000 0.338 140 Y C -1.333 174.658 175.900 0.152 0.000 1.123 140 Y CA -1.226 57.015 58.100 0.235 0.000 1.046 140 Y CB 1.410 39.952 38.460 0.137 0.000 1.299 140 Y HN 0.219 nan 8.280 nan 0.000 0.464 141 V N 1.998 121.859 119.914 -0.088 0.000 3.077 141 V HA 0.582 4.595 4.120 -0.177 0.000 0.299 141 V C -1.429 174.442 176.094 -0.372 0.000 1.276 141 V CA -1.054 61.051 62.300 -0.325 0.000 0.993 141 V CB 2.482 34.030 31.823 -0.458 0.000 1.076 141 V HN 0.924 nan 8.190 nan 0.000 0.434 142 R N 3.922 124.196 120.500 -0.377 0.000 2.404 142 R HA 0.731 4.964 4.340 -0.177 0.000 0.291 142 R C -0.585 175.425 176.300 -0.483 0.000 1.025 142 R CA -0.253 55.525 56.100 -0.537 0.000 0.991 142 R CB 1.804 31.761 30.300 -0.573 0.000 1.053 142 R HN 0.698 nan 8.270 nan 0.000 0.479 143 I N 0.566 120.824 120.570 -0.520 0.000 2.730 143 I HA 0.535 4.598 4.170 -0.177 0.000 0.298 143 I C -1.062 174.848 176.117 -0.345 0.000 1.089 143 I CA -0.886 60.157 61.300 -0.429 0.000 1.041 143 I CB 1.967 39.647 38.000 -0.532 0.000 1.235 143 I HN 0.749 nan 8.210 nan 0.000 0.423 144 A N 5.729 128.400 122.820 -0.249 0.000 2.269 144 A HA 0.281 4.494 4.320 -0.177 0.000 0.302 144 A C 0.044 177.539 177.584 -0.147 0.000 1.266 144 A CA -0.427 51.474 52.037 -0.226 0.000 0.894 144 A CB -0.021 18.855 19.000 -0.207 0.000 1.147 144 A HN 0.875 nan 8.150 nan 0.000 0.537 145 Y N 1.875 122.160 120.300 -0.025 0.000 2.421 145 Y HA -0.138 4.305 4.550 -0.178 0.000 0.292 145 Y C 1.496 177.460 175.900 0.107 0.000 1.136 145 Y CA 1.099 59.260 58.100 0.102 0.000 1.255 145 Y CB -0.252 38.380 38.460 0.286 0.000 0.991 145 Y HN 0.598 nan 8.280 nan 0.000 0.552 146 D N 0.874 121.157 120.400 -0.196 0.000 2.144 146 D HA -0.167 4.367 4.640 -0.177 0.000 0.207 146 D C 2.023 178.307 176.300 -0.026 0.000 0.970 146 D CA 1.640 55.597 54.000 -0.071 0.000 0.853 146 D CB -0.980 39.709 40.800 -0.185 0.000 1.007 146 D HN 0.466 nan 8.370 nan 0.000 0.469 147 S N -0.270 115.391 115.700 -0.066 0.000 2.436 147 S HA -0.009 4.355 4.470 -0.177 0.000 0.228 147 S C 1.020 175.618 174.600 -0.005 0.000 1.014 147 S CA 0.576 58.752 58.200 -0.040 0.000 0.950 147 S CB -0.364 62.798 63.200 -0.064 0.000 0.784 147 S HN 0.334 nan 8.310 nan 0.000 0.504 148 K N -0.182 120.232 120.400 0.023 0.000 3.339 148 K HA -0.100 4.114 4.320 -0.177 0.000 0.299 148 K C -0.929 175.687 176.600 0.027 0.000 1.270 148 K CA 0.678 57.030 56.287 0.107 0.000 0.875 148 K CB -1.179 31.414 32.500 0.154 0.000 1.298 148 K HN 0.458 nan 8.250 nan 0.000 0.485 149 Q N 0.509 120.280 119.800 -0.049 0.000 2.235 149 Q HA 0.442 4.675 4.340 -0.177 0.000 0.256 149 Q C 0.446 176.362 176.000 -0.141 0.000 0.951 149 Q CA -0.548 55.207 55.803 -0.080 0.000 0.890 149 Q CB 1.191 29.885 28.738 -0.073 0.000 1.279 149 Q HN 0.217 nan 8.270 nan 0.000 0.444 150 L N 0.736 121.868 121.223 -0.153 0.000 2.436 150 L HA 0.340 4.574 4.340 -0.177 0.000 0.265 150 L C -0.134 176.627 176.870 -0.181 0.000 1.168 150 L CA -0.611 54.106 54.840 -0.205 0.000 0.815 150 L CB 0.618 42.557 42.059 -0.199 0.000 1.109 150 L HN 0.197 nan 8.230 nan 0.000 0.462 151 V N 1.886 121.672 119.914 -0.214 0.000 2.376 151 V HA 0.719 4.732 4.120 -0.177 0.000 0.287 151 V C 0.451 176.442 176.094 -0.172 0.000 1.015 151 V CA -0.090 62.102 62.300 -0.180 0.000 0.834 151 V CB 0.691 32.394 31.823 -0.201 0.000 1.001 151 V HN 1.072 nan 8.190 nan 0.000 0.428 152 G N 5.222 113.943 108.800 -0.131 0.000 2.760 152 G HA2 -0.178 3.675 3.960 -0.177 0.000 0.246 152 G HA3 -0.178 3.675 3.960 -0.177 0.000 0.246 152 G C -0.584 174.237 174.900 -0.133 0.000 1.359 152 G CA -0.611 44.419 45.100 -0.116 0.000 0.861 152 G HN 0.640 nan 8.290 nan 0.000 0.541 153 N N -0.613 118.011 118.700 -0.126 0.000 2.495 153 N HA 0.478 5.112 4.740 -0.177 0.000 0.280 153 N C 0.815 176.209 175.510 -0.194 0.000 1.168 153 N CA -0.523 52.449 53.050 -0.130 0.000 0.978 153 N CB 0.889 39.320 38.487 -0.094 0.000 1.191 153 N HN 0.573 nan 8.380 nan 0.000 0.497 154 I N 1.828 122.307 120.570 -0.152 0.000 2.668 154 I HA -0.020 4.043 4.170 -0.177 0.000 0.285 154 I C 0.803 176.795 176.117 -0.209 0.000 1.168 154 I CA 0.659 61.865 61.300 -0.156 0.000 1.424 154 I CB 0.185 38.192 38.000 0.012 0.000 1.377 154 I HN 0.223 nan 8.210 nan 0.000 0.560 155 R N 4.508 124.769 120.500 -0.398 0.000 2.867 155 R HA 0.431 4.664 4.340 -0.177 0.000 0.268 155 R C -0.818 175.439 176.300 -0.070 0.000 1.014 155 R CA -1.156 54.787 56.100 -0.262 0.000 0.946 155 R CB 1.138 31.264 30.300 -0.290 0.000 1.208 155 R HN 0.476 nan 8.270 nan 0.000 0.477 156 N N 1.154 119.912 118.700 0.096 0.000 2.518 156 N HA 0.069 4.702 4.740 -0.177 0.000 0.266 156 N C 1.171 176.947 175.510 0.444 0.000 1.196 156 N CA 0.145 53.326 53.050 0.218 0.000 0.947 156 N CB 0.858 39.435 38.487 0.150 0.000 1.098 156 N HN 0.517 nan 8.380 nan 0.000 0.450 157 I N 1.045 121.918 120.570 0.505 0.000 2.208 157 I HA -0.235 3.828 4.170 -0.177 0.000 0.245 157 I C 2.316 178.695 176.117 0.437 0.000 1.097 157 I CA 1.470 63.114 61.300 0.573 0.000 1.363 157 I CB -0.422 37.781 38.000 0.339 0.000 1.051 157 I HN 0.660 nan 8.210 nan 0.000 0.413 158 G N 0.293 109.261 108.800 0.280 0.000 2.450 158 G HA2 -0.232 3.622 3.960 -0.177 0.000 0.220 158 G HA3 -0.232 3.622 3.960 -0.177 0.000 0.220 158 G C 1.275 176.291 174.900 0.194 0.000 1.130 158 G CA 1.027 46.248 45.100 0.203 0.000 0.760 158 G HN 0.325 nan 8.290 nan 0.000 0.557 159 D N 0.471 120.996 120.400 0.208 0.000 2.137 159 D HA -0.022 4.511 4.640 -0.177 0.000 0.202 159 D C 2.674 179.070 176.300 0.160 0.000 0.970 159 D CA 1.157 55.252 54.000 0.157 0.000 0.837 159 D CB -0.653 40.224 40.800 0.129 0.000 0.981 159 D HN 0.310 nan 8.370 nan 0.000 0.475 160 G N -0.440 108.525 108.800 0.276 0.000 2.448 160 G HA2 -0.117 3.737 3.960 -0.177 0.000 0.218 160 G HA3 -0.117 3.737 3.960 -0.177 0.000 0.218 160 G C 0.296 175.028 174.900 -0.279 0.000 1.135 160 G CA 0.158 45.325 45.100 0.113 0.000 0.784 160 G HN 0.145 nan 8.290 nan 0.000 0.543 161 F N 0.941 120.927 119.950 0.060 0.000 2.564 161 F HA 0.337 4.757 4.527 -0.178 0.000 0.361 161 F C -1.506 174.303 175.800 0.015 0.000 1.161 161 F CA -2.228 55.769 58.000 -0.005 0.000 1.198 161 F CB 2.270 41.227 39.000 -0.072 0.000 1.424 161 F HN -0.098 nan 8.300 nan 0.000 0.517 162 P HA -0.199 nan 4.420 nan 0.000 0.218 162 P C 1.705 179.060 177.300 0.091 0.000 1.148 162 P CA 1.446 64.607 63.100 0.102 0.000 0.822 162 P CB 0.018 31.754 31.700 0.060 0.000 0.784 163 V N -3.075 116.893 119.914 0.090 0.000 2.594 163 V HA -0.154 3.860 4.120 -0.177 0.000 0.253 163 V C 2.307 178.430 176.094 0.049 0.000 1.069 163 V CA 1.439 63.771 62.300 0.054 0.000 1.082 163 V CB -1.761 30.081 31.823 0.031 0.000 0.680 163 V HN -0.011 nan 8.190 nan 0.000 0.469 164 L N 0.230 121.497 121.223 0.074 0.000 2.509 164 L HA 0.205 4.439 4.340 -0.177 0.000 0.222 164 L C 1.096 178.019 176.870 0.088 0.000 1.123 164 L CA 0.179 55.054 54.840 0.058 0.000 0.856 164 L CB -0.603 41.443 42.059 -0.022 0.000 0.985 164 L HN 0.366 nan 8.230 nan 0.000 0.456 165 N N 0.766 119.522 118.700 0.093 0.000 2.447 165 N HA 0.183 4.817 4.740 -0.177 0.000 0.263 165 N C 1.022 176.564 175.510 0.054 0.000 1.226 165 N CA 1.355 54.453 53.050 0.079 0.000 0.906 165 N CB 0.713 39.247 38.487 0.079 0.000 1.060 165 N HN 0.286 nan 8.380 nan 0.000 0.468 166 G N 1.207 110.032 108.800 0.042 0.000 2.195 166 G HA2 -0.281 3.573 3.960 -0.177 0.000 0.246 166 G HA3 -0.281 3.573 3.960 -0.177 0.000 0.246 166 G C 0.361 175.269 174.900 0.012 0.000 0.984 166 G CA 0.585 45.698 45.100 0.023 0.000 0.633 166 G HN 0.927 nan 8.290 nan 0.000 0.525 167 T N -1.900 112.670 114.554 0.027 0.000 2.884 167 T HA 0.615 4.859 4.350 -0.177 0.000 0.277 167 T C 1.313 175.974 174.700 -0.065 0.000 0.976 167 T CA 0.572 62.677 62.100 0.009 0.000 0.956 167 T CB 1.780 70.716 68.868 0.114 0.000 1.113 167 T HN 0.348 nan 8.240 nan 0.000 0.554 168 E N -0.003 120.070 120.200 -0.213 0.000 2.409 168 E HA -0.095 4.149 4.350 -0.177 0.000 0.198 168 E C 0.857 177.203 176.600 -0.423 0.000 1.024 168 E CA 0.884 57.080 56.400 -0.339 0.000 0.861 168 E CB -0.374 29.076 29.700 -0.416 0.000 0.788 168 E HN 0.727 nan 8.360 nan 0.000 0.521 169 F N 1.592 121.484 119.950 -0.096 0.000 2.615 169 F HA 0.127 4.549 4.527 -0.176 0.000 0.297 169 F C 2.367 178.102 175.800 -0.107 0.000 1.124 169 F CA 0.736 58.654 58.000 -0.136 0.000 1.451 169 F CB -0.219 38.654 39.000 -0.213 0.000 1.103 169 F HN 0.103 nan 8.300 nan 0.000 0.569 170 E N 0.599 120.845 120.200 0.077 0.000 2.118 170 E HA -0.218 4.026 4.350 -0.177 0.000 0.195 170 E C 1.697 178.339 176.600 0.070 0.000 0.992 170 E CA 1.624 58.070 56.400 0.076 0.000 0.804 170 E CB -0.044 29.690 29.700 0.057 0.000 0.741 170 E HN 0.358 nan 8.360 nan 0.000 0.458 171 S N -0.999 114.720 115.700 0.032 0.000 2.582 171 S HA 0.435 4.799 4.470 -0.177 0.000 0.234 171 S C 0.234 174.856 174.600 0.036 0.000 0.961 171 S CA -0.020 58.201 58.200 0.034 0.000 0.953 171 S CB 1.074 64.280 63.200 0.010 0.000 0.800 171 S HN 0.372 nan 8.310 nan 0.000 0.471 172 G N 0.586 109.413 108.800 0.044 0.000 2.352 172 G HA2 0.345 4.199 3.960 -0.177 0.000 0.303 172 G HA3 0.345 4.199 3.960 -0.177 0.000 0.303 172 G C -1.716 173.211 174.900 0.045 0.000 1.593 172 G CA -1.083 44.048 45.100 0.052 0.000 0.963 172 G HN 0.321 nan 8.290 nan 0.000 0.685 173 I N 1.543 122.143 120.570 0.049 0.000 2.468 173 I HA 0.274 4.337 4.170 -0.177 0.000 0.285 173 I C 0.117 176.309 176.117 0.126 0.000 1.039 173 I CA -0.863 60.473 61.300 0.060 0.000 1.074 173 I CB 2.029 39.891 38.000 -0.230 0.000 1.228 173 I HN 0.488 nan 8.210 nan 0.000 0.436 174 D N 4.619 125.114 120.400 0.157 0.000 2.144 174 D HA 0.065 4.599 4.640 -0.177 0.000 0.200 174 D C 0.632 177.058 176.300 0.210 0.000 0.978 174 D CA 1.051 55.150 54.000 0.165 0.000 0.833 174 D CB 0.532 41.416 40.800 0.140 0.000 0.961 174 D HN 0.628 nan 8.370 nan 0.000 0.470 175 A N -0.983 122.006 122.820 0.282 0.000 2.601 175 A HA 0.616 4.829 4.320 -0.177 0.000 0.291 175 A C -1.237 176.650 177.584 0.506 0.000 1.075 175 A CA -0.443 51.798 52.037 0.340 0.000 0.671 175 A CB 1.178 20.280 19.000 0.170 0.000 1.277 175 A HN 0.324 nan 8.150 nan 0.000 0.417 176 C N -1.408 118.234 119.300 0.570 0.000 3.253 176 C HA 0.922 5.275 4.460 -0.177 0.000 0.342 176 C C -1.321 174.112 174.990 0.737 0.000 1.306 176 C CA -0.784 58.586 59.018 0.587 0.000 1.207 176 C CB 0.362 28.278 27.740 0.294 0.000 1.479 176 C HN 2.154 nan 8.230 nan 0.000 0.469 177 F N -0.800 119.403 119.950 0.423 0.000 2.668 177 F HA 0.879 5.295 4.527 -0.186 0.000 0.309 177 F C -0.352 175.631 175.800 0.305 0.000 1.117 177 F CA -0.758 57.504 58.000 0.438 0.000 0.951 177 F CB 0.768 40.024 39.000 0.427 0.000 1.323 177 F HN 1.209 nan 8.300 nan 0.000 0.451 178 A N 2.096 125.130 122.820 0.355 0.000 2.362 178 A HA 0.551 4.765 4.320 -0.177 0.000 0.276 178 A C 0.239 177.884 177.584 0.101 0.000 1.153 178 A CA -0.095 52.056 52.037 0.190 0.000 0.813 178 A CB 0.133 19.366 19.000 0.387 0.000 1.081 178 A HN 0.996 nan 8.150 nan 0.000 0.507 179 S N 0.846 116.535 115.700 -0.019 0.000 2.585 179 S HA 0.166 4.529 4.470 -0.177 0.000 0.273 179 S C 1.022 175.693 174.600 0.118 0.000 1.339 179 S CA -0.178 58.132 58.200 0.182 0.000 1.028 179 S CB 0.107 63.416 63.200 0.183 0.000 0.906 179 S HN 0.738 nan 8.310 nan 0.000 0.528 180 H N 1.439 120.585 119.070 0.127 0.000 2.491 180 H HA 0.114 4.571 4.556 -0.165 0.000 0.290 180 H C 0.728 176.010 175.328 -0.078 0.000 1.050 180 H CA 1.015 56.958 56.048 -0.176 0.000 1.309 180 H CB 0.162 29.426 29.762 -0.831 0.000 1.392 180 H HN 0.371 nan 8.280 nan 0.000 0.554 181 K N 1.996 122.499 120.400 0.172 0.000 2.273 181 K HA 0.052 4.265 4.320 -0.177 0.000 0.287 181 K C -0.726 175.920 176.600 0.076 0.000 1.089 181 K CA -0.111 56.291 56.287 0.191 0.000 0.909 181 K CB 0.353 33.010 32.500 0.263 0.000 1.123 181 K HN 0.306 nan 8.250 nan 0.000 0.473 182 E N 4.167 124.393 120.200 0.044 0.000 2.331 182 E HA 0.134 4.378 4.350 -0.177 0.000 0.272 182 E C -1.999 174.542 176.600 -0.098 0.000 1.036 182 E CA -1.923 54.460 56.400 -0.028 0.000 0.864 182 E CB 0.940 30.647 29.700 0.010 0.000 1.035 182 E HN 0.462 nan 8.360 nan 0.000 0.408 183 P HA 0.240 nan 4.420 nan 0.000 0.202 183 P C -1.112 175.828 177.300 -0.599 0.000 1.869 183 P CA -0.168 62.630 63.100 -0.502 0.000 1.017 183 P CB 0.355 31.642 31.700 -0.689 0.000 1.848 184 E N 0.790 120.826 120.200 -0.273 0.000 2.227 184 E HA 0.758 5.002 4.350 -0.177 0.000 0.268 184 E C -0.493 175.978 176.600 -0.216 0.000 0.990 184 E CA -0.976 55.269 56.400 -0.259 0.000 0.856 184 E CB 1.901 31.435 29.700 -0.276 0.000 1.159 184 E HN 0.300 nan 8.360 nan 0.000 0.401 185 A N 1.500 124.054 122.820 -0.443 0.000 2.587 185 A HA 0.609 4.823 4.320 -0.177 0.000 0.293 185 A C -1.978 175.088 177.584 -0.864 0.000 1.087 185 A CA -0.612 51.029 52.037 -0.660 0.000 0.692 185 A CB 0.874 19.289 19.000 -0.975 0.000 1.291 185 A HN 0.526 nan 8.150 nan 0.000 0.407 186 Y N 0.228 120.160 120.300 -0.613 0.000 2.393 186 Y HA 0.643 5.081 4.550 -0.187 0.000 0.341 186 Y C -0.100 175.495 175.900 -0.508 0.000 0.988 186 Y CA -0.532 57.285 58.100 -0.472 0.000 1.078 186 Y CB 1.887 40.191 38.460 -0.261 0.000 1.203 186 Y HN 0.547 nan 8.280 nan 0.000 0.453 187 L N 3.948 124.878 121.223 -0.490 0.000 2.334 187 L HA 0.615 4.849 4.340 -0.177 0.000 0.276 187 L C -1.299 175.363 176.870 -0.346 0.000 1.014 187 L CA -0.748 53.817 54.840 -0.459 0.000 0.815 187 L CB 1.507 43.037 42.059 -0.882 0.000 1.268 187 L HN 0.473 nan 8.230 nan 0.000 0.428 188 F N 2.023 122.098 119.950 0.208 0.000 2.529 188 F HA 0.579 4.998 4.527 -0.181 0.000 0.320 188 F C 0.070 176.014 175.800 0.239 0.000 1.118 188 F CA -0.724 57.422 58.000 0.244 0.000 0.915 188 F CB 1.988 41.011 39.000 0.038 0.000 1.161 188 F HN 0.220 nan 8.300 nan 0.000 0.445 189 K N 1.888 122.468 120.400 0.300 0.000 2.565 189 K HA 0.516 4.729 4.320 -0.177 0.000 0.249 189 K C 0.416 176.988 176.600 -0.047 0.000 0.958 189 K CA 0.302 56.609 56.287 0.034 0.000 0.806 189 K CB 1.665 33.972 32.500 -0.322 0.000 1.194 189 K HN 0.767 nan 8.250 nan 0.000 0.434 190 G N 3.811 112.592 108.800 -0.032 0.000 2.672 190 G HA2 -0.397 3.457 3.960 -0.177 0.000 0.332 190 G HA3 -0.397 3.457 3.960 -0.177 0.000 0.332 190 G C 0.554 175.339 174.900 -0.192 0.000 1.213 190 G CA 0.816 45.865 45.100 -0.084 0.000 0.980 190 G HN 0.635 nan 8.290 nan 0.000 0.548 191 Q N 0.895 120.483 119.800 -0.354 0.000 2.319 191 Q HA 0.198 4.432 4.340 -0.177 0.000 0.209 191 Q C 0.488 176.353 176.000 -0.226 0.000 0.884 191 Q CA -0.096 55.295 55.803 -0.686 0.000 0.938 191 Q CB 0.382 28.691 28.738 -0.716 0.000 1.098 191 Q HN 0.499 nan 8.270 nan 0.000 0.517 192 N N 0.312 118.977 118.700 -0.058 0.000 2.483 192 N HA 0.378 5.012 4.740 -0.177 0.000 0.285 192 N C -0.962 174.733 175.510 0.308 0.000 1.210 192 N CA -0.283 52.829 53.050 0.103 0.000 0.931 192 N CB 1.378 39.845 38.487 -0.032 0.000 1.220 192 N HN -0.031 nan 8.380 nan 0.000 0.542 193 Y N -2.551 117.845 120.300 0.159 0.000 2.638 193 Y HA 0.751 5.194 4.550 -0.180 0.000 0.335 193 Y C -1.617 174.357 175.900 0.124 0.000 1.155 193 Y CA -1.001 57.160 58.100 0.101 0.000 1.046 193 Y CB 0.711 39.083 38.460 -0.147 0.000 1.303 193 Y HN 0.262 nan 8.280 nan 0.000 0.460 194 V N 2.035 121.714 119.914 -0.393 0.000 3.178 194 V HA 0.632 4.645 4.120 -0.177 0.000 0.302 194 V C -1.468 174.392 176.094 -0.389 0.000 1.262 194 V CA -1.023 60.968 62.300 -0.515 0.000 1.030 194 V CB 2.357 33.966 31.823 -0.356 0.000 1.074 194 V HN 1.075 nan 8.190 nan 0.000 0.438 195 R N 3.898 124.205 120.500 -0.322 0.000 2.474 195 R HA 0.807 5.040 4.340 -0.177 0.000 0.295 195 R C -0.791 175.289 176.300 -0.366 0.000 0.980 195 R CA -0.436 55.460 56.100 -0.340 0.000 0.934 195 R CB 1.513 31.678 30.300 -0.225 0.000 1.101 195 R HN 0.801 nan 8.270 nan 0.000 0.469 196 I N -0.618 119.701 120.570 -0.418 0.000 2.934 196 I HA 0.507 4.571 4.170 -0.177 0.000 0.306 196 I C -1.393 174.591 176.117 -0.222 0.000 1.110 196 I CA -0.934 60.188 61.300 -0.297 0.000 1.019 196 I CB 2.467 40.280 38.000 -0.311 0.000 1.227 196 I HN 0.491 nan 8.210 nan 0.000 0.434 197 D N 4.963 125.281 120.400 -0.136 0.000 2.471 197 D HA 0.392 4.925 4.640 -0.177 0.000 0.245 197 D C -1.373 174.890 176.300 -0.063 0.000 1.116 197 D CA -0.237 53.670 54.000 -0.154 0.000 0.853 197 D CB 1.457 42.171 40.800 -0.142 0.000 1.123 197 D HN 0.500 nan 8.370 nan 0.000 0.540 198 F N 0.606 120.523 119.950 -0.056 0.000 2.523 198 F HA 0.744 5.165 4.527 -0.176 0.000 0.329 198 F C -0.399 175.432 175.800 0.052 0.000 1.061 198 F CA -0.865 57.149 58.000 0.023 0.000 0.967 198 F CB 1.581 40.630 39.000 0.081 0.000 1.218 198 F HN 0.028 nan 8.300 nan 0.000 0.480 199 T N 0.464 115.133 114.554 0.191 0.000 2.985 199 T HA 0.443 4.687 4.350 -0.177 0.000 0.315 199 T C -3.028 171.816 174.700 0.241 0.000 1.001 199 T CA -1.936 60.230 62.100 0.110 0.000 1.016 199 T CB 0.900 69.782 68.868 0.024 0.000 0.993 199 T HN 0.392 nan 8.240 nan 0.000 0.454 200 P HA 0.203 nan 4.420 nan 0.000 0.263 200 P C 1.386 178.779 177.300 0.155 0.000 1.168 200 P CA 1.684 64.965 63.100 0.302 0.000 0.759 200 P CB 0.118 31.974 31.700 0.261 0.000 0.782 201 G N 2.428 111.301 108.800 0.121 0.000 2.498 201 G HA2 -0.221 3.633 3.960 -0.177 0.000 0.229 201 G HA3 -0.221 3.633 3.960 -0.177 0.000 0.229 201 G C 0.757 175.683 174.900 0.043 0.000 1.156 201 G CA 0.032 45.167 45.100 0.058 0.000 0.680 201 G HN 0.907 nan 8.290 nan 0.000 0.512 202 G N 0.179 109.012 108.800 0.055 0.000 4.699 202 G HA2 0.561 4.414 3.960 -0.177 0.000 0.308 202 G HA3 0.561 4.414 3.960 -0.177 0.000 0.308 202 G C 0.891 175.789 174.900 -0.004 0.000 1.399 202 G CA 0.693 45.805 45.100 0.020 0.000 1.221 202 G HN 0.374 nan 8.290 nan 0.000 0.596 203 K N 1.325 121.679 120.400 -0.077 0.000 2.127 203 K HA -0.177 4.037 4.320 -0.177 0.000 0.208 203 K C 2.655 179.102 176.600 -0.255 0.000 1.047 203 K CA 1.644 57.739 56.287 -0.319 0.000 0.927 203 K CB -0.203 31.909 32.500 -0.647 0.000 0.716 203 K HN 0.397 nan 8.250 nan 0.000 0.450 204 A N 1.086 123.824 122.820 -0.135 0.000 2.024 204 A HA -0.171 4.042 4.320 -0.177 0.000 0.220 204 A C 1.235 178.813 177.584 -0.011 0.000 1.164 204 A CA 1.732 53.735 52.037 -0.056 0.000 0.643 204 A CB -0.309 18.674 19.000 -0.029 0.000 0.806 204 A HN 0.223 nan 8.150 nan 0.000 0.451 205 D N 0.367 120.765 120.400 -0.003 0.000 2.352 205 D HA 0.050 4.584 4.640 -0.177 0.000 0.236 205 D C -0.212 176.108 176.300 0.034 0.000 1.148 205 D CA 0.295 54.303 54.000 0.014 0.000 0.844 205 D CB -0.116 40.691 40.800 0.012 0.000 0.933 205 D HN 0.234 nan 8.370 nan 0.000 0.507 206 T N 1.245 115.838 114.554 0.066 0.000 2.916 206 T HA 0.187 4.431 4.350 -0.177 0.000 0.303 206 T C 0.741 175.467 174.700 0.044 0.000 1.025 206 T CA -0.032 62.133 62.100 0.109 0.000 1.142 206 T CB 1.065 70.087 68.868 0.256 0.000 0.947 206 T HN 0.003 nan 8.240 nan 0.000 0.544 207 L N 3.269 124.495 121.223 0.004 0.000 2.325 207 L HA 0.761 4.994 4.340 -0.177 0.000 0.279 207 L C -0.036 176.790 176.870 -0.073 0.000 1.054 207 L CA -0.957 53.862 54.840 -0.035 0.000 0.804 207 L CB 1.408 43.436 42.059 -0.052 0.000 1.200 207 L HN 0.322 nan 8.230 nan 0.000 0.436 208 V N 1.532 121.396 119.914 -0.082 0.000 2.876 208 V HA 0.809 4.823 4.120 -0.177 0.000 0.312 208 V C 0.177 176.203 176.094 -0.114 0.000 1.085 208 V CA -0.198 62.025 62.300 -0.128 0.000 0.945 208 V CB 2.145 33.893 31.823 -0.125 0.000 1.017 208 V HN 0.825 nan 8.190 nan 0.000 0.428 209 G N 3.491 112.203 108.800 -0.147 0.000 2.535 209 G HA2 0.395 4.249 3.960 -0.177 0.000 0.303 209 G HA3 0.395 4.249 3.960 -0.177 0.000 0.303 209 G C -0.432 174.400 174.900 -0.113 0.000 1.237 209 G CA -0.753 44.272 45.100 -0.124 0.000 0.986 209 G HN 0.995 nan 8.290 nan 0.000 0.494 210 N N -1.120 117.523 118.700 -0.095 0.000 2.525 210 N HA 0.285 4.919 4.740 -0.177 0.000 0.271 210 N C -0.216 175.224 175.510 -0.117 0.000 1.194 210 N CA -0.453 52.550 53.050 -0.079 0.000 0.964 210 N CB 1.094 39.548 38.487 -0.054 0.000 1.126 210 N HN 0.368 nan 8.380 nan 0.000 0.452 211 I N 0.566 121.090 120.570 -0.076 0.000 2.474 211 I HA 0.269 4.333 4.170 -0.177 0.000 0.287 211 I C 0.741 176.805 176.117 -0.088 0.000 1.048 211 I CA -0.289 60.963 61.300 -0.080 0.000 1.383 211 I CB 0.561 38.567 38.000 0.010 0.000 1.412 211 I HN 0.411 nan 8.210 nan 0.000 0.531 212 R N 5.331 125.759 120.500 -0.120 0.000 2.808 212 R HA 0.469 4.702 4.340 -0.177 0.000 0.272 212 R C -2.752 173.650 176.300 0.170 0.000 0.995 212 R CA -1.841 54.265 56.100 0.011 0.000 0.917 212 R CB 1.987 32.310 30.300 0.037 0.000 1.217 212 R HN 0.250 nan 8.270 nan 0.000 0.471 213 P HA 0.143 nan 4.420 nan 0.000 0.271 213 P C 0.444 177.965 177.300 0.368 0.000 1.216 213 P CA -0.002 63.221 63.100 0.204 0.000 0.771 213 P CB 0.557 32.337 31.700 0.133 0.000 0.864 214 I N 2.225 123.011 120.570 0.361 0.000 2.194 214 I HA -0.269 3.795 4.170 -0.177 0.000 0.246 214 I C 1.838 178.157 176.117 0.337 0.000 1.093 214 I CA 1.652 63.174 61.300 0.371 0.000 1.355 214 I CB -0.419 37.733 38.000 0.254 0.000 1.046 214 I HN 0.400 nan 8.210 nan 0.000 0.413 215 L N 0.100 121.505 121.223 0.303 0.000 2.549 215 L HA -0.150 4.083 4.340 -0.177 0.000 0.229 215 L C 1.453 178.446 176.870 0.206 0.000 1.158 215 L CA 0.636 55.628 54.840 0.253 0.000 0.842 215 L CB -0.510 41.703 42.059 0.256 0.000 0.952 215 L HN 0.294 nan 8.230 nan 0.000 0.452 216 D N -0.523 120.007 120.400 0.218 0.000 2.324 216 D HA 0.010 4.544 4.640 -0.177 0.000 0.212 216 D C 2.103 178.495 176.300 0.152 0.000 0.984 216 D CA 1.034 55.134 54.000 0.167 0.000 0.885 216 D CB 0.237 41.130 40.800 0.154 0.000 0.996 216 D HN 0.238 nan 8.370 nan 0.000 0.505 217 G N -0.459 108.475 108.800 0.224 0.000 2.494 217 G HA2 -0.102 3.752 3.960 -0.177 0.000 0.216 217 G HA3 -0.102 3.752 3.960 -0.177 0.000 0.216 217 G C 0.070 174.763 174.900 -0.346 0.000 1.140 217 G CA -0.018 45.101 45.100 0.031 0.000 0.801 217 G HN 0.117 nan 8.290 nan 0.000 0.536 218 W N 0.756 122.019 121.300 -0.062 0.000 1.683 218 W HA 0.387 4.943 4.660 -0.173 0.000 0.295 218 W C -1.716 174.797 176.519 -0.010 0.000 0.865 218 W CA -2.163 55.148 57.345 -0.056 0.000 2.079 218 W CB 0.979 30.379 29.460 -0.101 0.000 2.263 218 W HN -0.023 nan 8.180 nan 0.000 0.427 219 P HA -0.234 nan 4.420 nan 0.000 0.218 219 P C 1.667 179.035 177.300 0.113 0.000 1.146 219 P CA 1.280 64.451 63.100 0.118 0.000 0.813 219 P CB 0.452 32.197 31.700 0.074 0.000 0.778 220 V N -0.367 119.617 119.914 0.116 0.000 2.982 220 V HA -0.157 3.856 4.120 -0.177 0.000 0.265 220 V C 2.224 178.382 176.094 0.106 0.000 1.122 220 V CA 1.283 63.642 62.300 0.098 0.000 1.143 220 V CB -1.020 30.858 31.823 0.092 0.000 0.726 220 V HN 0.038 nan 8.190 nan 0.000 0.507 221 L N -0.826 120.473 121.223 0.127 0.000 2.509 221 L HA 0.117 4.351 4.340 -0.177 0.000 0.222 221 L C 1.100 178.063 176.870 0.156 0.000 1.123 221 L CA 0.123 55.047 54.840 0.139 0.000 0.856 221 L CB -0.290 41.774 42.059 0.008 0.000 0.985 221 L HN 0.155 nan 8.230 nan 0.000 0.456 222 K N 1.015 121.486 120.400 0.119 0.000 2.472 222 K HA 0.132 4.345 4.320 -0.177 0.000 0.280 222 K C 1.130 177.769 176.600 0.066 0.000 1.028 222 K CA 0.795 57.139 56.287 0.094 0.000 1.045 222 K CB 0.200 32.751 32.500 0.085 0.000 0.902 222 K HN 0.257 nan 8.250 nan 0.000 0.478 223 G N 2.591 111.416 108.800 0.041 0.000 2.143 223 G HA2 -0.257 3.596 3.960 -0.177 0.000 0.249 223 G HA3 -0.257 3.596 3.960 -0.177 0.000 0.249 223 G C 0.542 175.435 174.900 -0.012 0.000 0.981 223 G CA 0.328 45.434 45.100 0.010 0.000 0.665 223 G HN 0.662 nan 8.290 nan 0.000 0.528 224 I N -2.306 118.267 120.570 0.004 0.000 4.399 224 I HA 0.383 4.446 4.170 -0.177 0.000 0.301 224 I C 0.430 176.432 176.117 -0.192 0.000 1.198 224 I CA -0.103 61.170 61.300 -0.045 0.000 1.315 224 I CB 0.383 38.428 38.000 0.074 0.000 1.452 224 I HN 0.036 nan 8.210 nan 0.000 0.457 225 F N 3.458 123.308 119.950 -0.166 0.000 2.450 225 F HA 0.444 4.867 4.527 -0.174 0.000 0.332 225 F C -2.088 173.443 175.800 -0.450 0.000 1.093 225 F CA -2.354 55.467 58.000 -0.298 0.000 1.003 225 F CB 0.982 39.814 39.000 -0.280 0.000 1.151 225 F HN -0.232 nan 8.300 nan 0.000 0.474 226 P HA 0.064 nan 4.420 nan 0.000 0.269 226 P C -0.322 176.732 177.300 -0.410 0.000 1.209 226 P CA 0.058 62.832 63.100 -0.545 0.000 0.776 226 P CB 1.233 32.627 31.700 -0.509 0.000 0.876 227 V N 0.000 119.630 119.914 -0.473 0.000 2.409 227 V HA 0.000 4.014 4.120 -0.177 0.000 0.244 227 V CA 0.000 62.031 62.300 -0.448 0.000 1.235 227 V CB 0.000 31.491 31.823 -0.554 0.000 1.184 227 V HN 0.000 nan 8.190 nan 0.000 0.556