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 1vpy_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXIRLGL TSFSXXXXXX XXXXSTLYEY ASHLPLVEXD TAYYGIPPKE DATA SEQUENCE RVAEWVKAVP ENFRFVXKVY SGISCQGEWQ TYYASEEEXI TAFLESXAPL DATA SEQUENCE IESKKLFAFL VQFSGTFGCT KENVAYLQKI RHWFKDLPIA IELRNNSWYQ DATA SEQUENCE PNFVKQXLQF XKENQFSLVI VDEPQIPTNP VPFYPYVTNP NLVLFRFHGR DATA SEQUENCE NAAGWXXXXX XXXKKRTLYH YNTQEIADLS EAVLKXSQEA KEVGVIFNNN DATA SEQUENCE SGGDAAENAL QXQKVLNLS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.409 175.328 0.135 0.000 0.993 -3 H CA 0.000 56.107 56.048 0.098 0.000 1.023 -3 H CB 0.000 29.812 29.762 0.084 0.000 1.292 -2 H N 3.680 122.776 119.070 0.044 0.000 3.412 -2 H HA -0.013 4.545 4.556 0.003 0.000 0.240 -2 H C -0.443 174.938 175.328 0.089 0.000 1.213 -2 H CA 0.543 56.627 56.048 0.061 0.000 1.497 -2 H CB -0.194 29.567 29.762 -0.000 0.000 1.619 -2 H HN 0.348 nan 8.280 nan 0.000 0.508 -1 H N 5.164 124.104 119.070 -0.217 0.000 2.489 -1 H HA 0.182 4.741 4.556 0.004 0.000 0.322 -1 H C -0.041 175.211 175.328 -0.126 0.000 1.091 -1 H CA -0.364 55.612 56.048 -0.119 0.000 1.291 -1 H CB 0.411 30.154 29.762 -0.032 0.000 1.436 -1 H HN 0.807 nan 8.280 nan 0.000 0.480 3 R N 5.856 126.315 120.500 -0.068 0.000 2.393 3 R HA 0.792 5.134 4.340 0.003 0.000 0.310 3 R C -1.124 175.096 176.300 -0.134 0.000 0.968 3 R CA -0.772 55.245 56.100 -0.138 0.000 0.867 3 R CB 1.952 32.095 30.300 -0.262 0.000 1.124 3 R HN 0.440 nan 8.270 nan 0.000 0.450 4 L N 1.863 123.043 121.223 -0.072 0.000 2.317 4 L HA 0.744 5.086 4.340 0.003 0.000 0.281 4 L C 0.551 177.429 176.870 0.013 0.000 1.024 4 L CA -0.660 54.186 54.840 0.010 0.000 0.810 4 L CB 1.887 43.999 42.059 0.089 0.000 1.240 4 L HN 0.771 nan 8.230 nan 0.000 0.427 5 G N 2.477 111.324 108.800 0.078 0.000 2.682 5 G HA2 0.766 4.728 3.960 0.003 0.000 0.290 5 G HA3 0.766 4.728 3.960 0.003 0.000 0.290 5 G C -1.397 173.645 174.900 0.238 0.000 1.425 5 G CA -0.617 44.572 45.100 0.147 0.000 0.807 5 G HN 0.385 nan 8.290 nan 0.000 0.482 6 L N -1.253 120.149 121.223 0.299 0.000 2.230 6 L HA 0.588 4.930 4.340 0.003 0.000 0.255 6 L C 1.146 178.113 176.870 0.162 0.000 1.039 6 L CA -0.954 54.044 54.840 0.263 0.000 0.846 6 L CB 1.867 44.127 42.059 0.334 0.000 1.419 6 L HN 0.585 nan 8.230 nan 0.000 0.435 7 T N -2.075 112.575 114.554 0.160 0.000 3.021 7 T HA -0.003 4.350 4.350 0.003 0.000 0.245 7 T C 0.900 175.684 174.700 0.139 0.000 1.028 7 T CA 0.516 62.700 62.100 0.139 0.000 1.139 7 T CB 0.143 69.088 68.868 0.129 0.000 0.884 7 T HN 0.407 nan 8.240 nan 0.000 0.457 8 S N 2.728 118.491 115.700 0.105 0.000 3.812 8 S HA 0.219 4.691 4.470 0.003 0.000 0.195 8 S C 1.142 175.759 174.600 0.028 0.000 1.460 8 S CA -0.561 57.639 58.200 -0.001 0.000 1.052 8 S CB -0.845 62.368 63.200 0.022 0.000 1.385 8 S HN 0.547 nan 8.310 nan 0.000 0.490 9 F N 1.416 121.319 119.950 -0.079 0.000 2.202 9 F HA 0.012 4.541 4.527 0.003 0.000 0.301 9 F C 1.031 176.842 175.800 0.019 0.000 1.082 9 F CA 0.367 58.311 58.000 -0.093 0.000 1.313 9 F CB -1.078 37.609 39.000 -0.522 0.000 1.024 9 F HN 0.370 nan 8.300 nan 0.000 0.495 22 T N -0.909 113.782 114.554 0.228 0.000 2.924 22 T HA 0.676 5.028 4.350 0.003 0.000 0.291 22 T C 0.934 175.842 174.700 0.346 0.000 1.045 22 T CA -0.301 61.971 62.100 0.287 0.000 1.015 22 T CB 1.352 70.361 68.868 0.235 0.000 1.103 22 T HN 1.133 nan 8.240 nan 0.000 0.496 23 L N 0.917 122.321 121.223 0.302 0.000 2.043 23 L HA -0.029 4.313 4.340 0.003 0.000 0.212 23 L C 2.189 179.063 176.870 0.006 0.000 1.075 23 L CA 1.893 56.723 54.840 -0.017 0.000 0.752 23 L CB -1.324 40.556 42.059 -0.298 0.000 0.891 23 L HN 0.858 nan 8.230 nan 0.000 0.432 24 Y N 0.164 120.448 120.300 -0.026 0.000 2.128 24 Y HA -0.262 4.290 4.550 0.004 0.000 0.284 24 Y C 2.619 178.475 175.900 -0.074 0.000 1.154 24 Y CA 2.328 60.393 58.100 -0.058 0.000 1.149 24 Y CB -0.201 38.253 38.460 -0.010 0.000 0.976 24 Y HN 0.326 nan 8.280 nan 0.000 0.505 25 E N -0.875 119.348 120.200 0.037 0.000 2.152 25 E HA -0.228 4.124 4.350 0.003 0.000 0.192 25 E C 2.039 178.489 176.600 -0.250 0.000 0.983 25 E CA 0.992 57.332 56.400 -0.100 0.000 0.818 25 E CB -0.561 29.201 29.700 0.104 0.000 0.758 25 E HN 0.688 nan 8.360 nan 0.000 0.467 26 Y N 0.932 121.133 120.300 -0.166 0.000 2.165 26 Y HA -0.171 4.381 4.550 0.003 0.000 0.286 26 Y C 1.959 177.683 175.900 -0.293 0.000 1.155 26 Y CA 1.794 59.815 58.100 -0.131 0.000 1.164 26 Y CB -0.335 38.153 38.460 0.047 0.000 0.978 26 Y HN 0.025 nan 8.280 nan 0.000 0.513 27 A N -1.241 121.445 122.820 -0.224 0.000 2.239 27 A HA -0.005 4.317 4.320 0.003 0.000 0.209 27 A C 2.136 179.489 177.584 -0.386 0.000 1.171 27 A CA 1.193 53.013 52.037 -0.362 0.000 0.768 27 A CB -0.725 17.874 19.000 -0.667 0.000 0.790 27 A HN 0.466 nan 8.150 nan 0.000 0.478 28 S N -0.491 114.874 115.700 -0.558 0.000 2.425 28 S HA -0.034 4.438 4.470 0.003 0.000 0.225 28 S C 1.607 175.964 174.600 -0.406 0.000 1.024 28 S CA 1.010 58.905 58.200 -0.509 0.000 0.951 28 S CB -0.288 62.584 63.200 -0.546 0.000 0.796 28 S HN 0.881 nan 8.310 nan 0.000 0.498 29 H N -0.484 118.466 119.070 -0.200 0.000 2.615 29 H HA 0.420 4.978 4.556 0.003 0.000 0.275 29 H C 0.380 175.581 175.328 -0.212 0.000 0.981 29 H CA 0.068 55.999 56.048 -0.195 0.000 1.252 29 H CB 0.249 29.887 29.762 -0.206 0.000 1.447 29 H HN 0.255 nan 8.280 nan 0.000 0.498 30 L N 2.637 123.721 121.223 -0.233 0.000 2.342 30 L HA 0.283 4.625 4.340 0.003 0.000 0.271 30 L C -1.716 175.169 176.870 0.024 0.000 1.008 30 L CA -1.920 52.815 54.840 -0.175 0.000 0.818 30 L CB 2.828 44.660 42.059 -0.378 0.000 1.296 30 L HN -0.101 nan 8.230 nan 0.000 0.427 31 P HA 0.125 nan 4.420 nan 0.000 0.261 31 P C -0.478 176.431 177.300 -0.652 0.000 1.268 31 P CA 0.203 63.199 63.100 -0.173 0.000 0.833 31 P CB 0.830 32.441 31.700 -0.147 0.000 1.231 32 L N -0.665 120.228 121.223 -0.550 0.000 2.472 32 L HA 0.636 4.978 4.340 0.003 0.000 0.260 32 L C -1.614 175.081 176.870 -0.291 0.000 0.963 32 L CA -1.043 53.374 54.840 -0.705 0.000 0.829 32 L CB 2.518 44.281 42.059 -0.493 0.000 1.348 32 L HN -0.328 nan 8.230 nan 0.000 0.408 33 V N 3.781 123.456 119.914 -0.398 0.000 2.925 33 V HA 0.619 4.741 4.120 0.003 0.000 0.311 33 V C -0.656 175.356 176.094 -0.136 0.000 1.104 33 V CA -0.306 61.895 62.300 -0.166 0.000 0.954 33 V CB 2.210 33.867 31.823 -0.277 0.000 1.022 33 V HN 0.970 nan 8.190 nan 0.000 0.427 37 T N 0.069 114.836 114.554 0.355 0.000 2.685 37 T HA -0.220 4.132 4.350 0.003 0.000 0.268 37 T C 1.756 176.751 174.700 0.492 0.000 1.034 37 T CA 2.368 64.723 62.100 0.425 0.000 1.149 37 T CB -0.054 69.008 68.868 0.325 0.000 0.860 37 T HN 0.199 nan 8.240 nan 0.000 0.449 38 A N -1.002 122.089 122.820 0.451 0.000 2.167 38 A HA 0.158 4.480 4.320 0.003 0.000 0.214 38 A C 1.912 179.763 177.584 0.445 0.000 1.151 38 A CA 0.861 53.176 52.037 0.463 0.000 0.735 38 A CB -0.874 18.428 19.000 0.503 0.000 0.802 38 A HN 0.757 nan 8.150 nan 0.000 0.467 39 Y N -0.709 119.689 120.300 0.163 0.000 2.274 39 Y HA -0.227 4.325 4.550 0.004 0.000 0.290 39 Y C 1.644 177.403 175.900 -0.234 0.000 1.145 39 Y CA 1.894 59.913 58.100 -0.136 0.000 1.203 39 Y CB -0.193 38.029 38.460 -0.396 0.000 0.984 39 Y HN 0.424 nan 8.280 nan 0.000 0.533 40 Y N -0.623 119.825 120.300 0.247 0.000 2.503 40 Y HA 0.379 4.931 4.550 0.003 0.000 0.278 40 Y C 1.102 177.129 175.900 0.211 0.000 1.111 40 Y CA 0.437 58.629 58.100 0.153 0.000 1.270 40 Y CB 0.481 39.053 38.460 0.186 0.000 1.063 40 Y HN -0.007 nan 8.280 nan 0.000 0.548 41 G N -0.144 108.907 108.800 0.418 0.000 2.657 41 G HA2 0.366 4.328 3.960 0.003 0.000 0.303 41 G HA3 0.366 4.328 3.960 0.003 0.000 0.303 41 G C -1.363 173.660 174.900 0.206 0.000 1.457 41 G CA -0.939 44.314 45.100 0.254 0.000 0.982 41 G HN 0.002 nan 8.290 nan 0.000 0.583 42 I N 3.881 124.474 120.570 0.038 0.000 2.505 42 I HA 0.171 4.343 4.170 0.003 0.000 0.287 42 I C -1.226 174.914 176.117 0.038 0.000 1.104 42 I CA -1.132 60.202 61.300 0.058 0.000 1.387 42 I CB 0.926 38.896 38.000 -0.050 0.000 1.404 42 I HN 0.258 nan 8.210 nan 0.000 0.528 43 P HA 0.268 nan 4.420 nan 0.000 0.274 43 P C -2.616 174.623 177.300 -0.102 0.000 1.246 43 P CA -1.463 61.632 63.100 -0.009 0.000 0.795 43 P CB -0.127 31.560 31.700 -0.022 0.000 1.006 44 P HA 0.092 nan 4.420 nan 0.000 0.275 44 P C 0.931 178.107 177.300 -0.206 0.000 1.228 44 P CA -0.026 62.992 63.100 -0.137 0.000 0.786 44 P CB 0.364 31.998 31.700 -0.110 0.000 0.927 45 K N 3.206 123.500 120.400 -0.176 0.000 2.107 45 K HA -0.215 4.107 4.320 0.003 0.000 0.211 45 K C 1.663 178.125 176.600 -0.230 0.000 1.049 45 K CA 2.330 58.501 56.287 -0.193 0.000 0.927 45 K CB -1.512 30.904 32.500 -0.141 0.000 0.714 45 K HN 0.785 nan 8.250 nan 0.000 0.452 46 E N 0.188 120.266 120.200 -0.203 0.000 2.274 46 E HA -0.193 4.159 4.350 0.003 0.000 0.194 46 E C 2.156 178.580 176.600 -0.292 0.000 0.996 46 E CA 1.058 57.338 56.400 -0.200 0.000 0.840 46 E CB -0.246 29.371 29.700 -0.138 0.000 0.772 46 E HN 0.670 nan 8.360 nan 0.000 0.491 47 R N 1.219 121.476 120.500 -0.406 0.000 2.066 47 R HA -0.067 4.275 4.340 0.003 0.000 0.232 47 R C 2.425 178.036 176.300 -1.148 0.000 1.131 47 R CA 1.403 57.099 56.100 -0.673 0.000 0.955 47 R CB -0.166 29.737 30.300 -0.661 0.000 0.851 47 R HN 0.069 nan 8.270 nan 0.000 0.432 48 V N 1.433 120.733 119.914 -1.024 0.000 2.324 48 V HA -0.276 3.846 4.120 0.003 0.000 0.250 48 V C 2.529 178.399 176.094 -0.373 0.000 1.060 48 V CA 1.956 63.812 62.300 -0.741 0.000 1.042 48 V CB -0.957 30.631 31.823 -0.392 0.000 0.650 48 V HN 0.543 nan 8.190 nan 0.000 0.450 49 A N -0.493 122.146 122.820 -0.302 0.000 1.908 49 A HA -0.232 4.091 4.320 0.003 0.000 0.218 49 A C 2.262 179.778 177.584 -0.115 0.000 1.181 49 A CA 1.846 53.783 52.037 -0.167 0.000 0.627 49 A CB -0.424 18.492 19.000 -0.141 0.000 0.818 49 A HN 0.526 nan 8.150 nan 0.000 0.445 50 E N -0.934 119.168 120.200 -0.163 0.000 2.072 50 E HA -0.168 4.184 4.350 0.003 0.000 0.191 50 E C 1.905 178.564 176.600 0.099 0.000 0.985 50 E CA 0.839 57.209 56.400 -0.050 0.000 0.801 50 E CB -0.336 29.323 29.700 -0.068 0.000 0.750 50 E HN 0.834 nan 8.360 nan 0.000 0.452 51 W N 0.950 122.228 121.300 -0.036 0.000 2.318 51 W HA -0.157 4.505 4.660 0.004 0.000 0.313 51 W C 2.330 178.859 176.519 0.016 0.000 1.221 51 W CA 0.471 57.800 57.345 -0.027 0.000 1.266 51 W CB -1.427 27.954 29.460 -0.131 0.000 1.150 51 W HN -0.082 nan 8.180 nan 0.000 0.496 52 V N 0.939 120.939 119.914 0.143 0.000 2.255 52 V HA -0.347 3.776 4.120 0.003 0.000 0.247 52 V C 2.414 178.601 176.094 0.155 0.000 1.051 52 V CA 2.771 65.140 62.300 0.116 0.000 1.018 52 V CB -1.326 30.504 31.823 0.013 0.000 0.641 52 V HN 0.092 nan 8.190 nan 0.000 0.445 53 K N -0.199 120.263 120.400 0.103 0.000 2.209 53 K HA 0.013 4.335 4.320 0.003 0.000 0.204 53 K C 2.105 178.775 176.600 0.117 0.000 1.048 53 K CA 1.052 57.393 56.287 0.090 0.000 0.940 53 K CB -0.911 31.620 32.500 0.053 0.000 0.729 53 K HN 0.698 nan 8.250 nan 0.000 0.451 54 A N 0.734 123.645 122.820 0.151 0.000 2.169 54 A HA 0.173 4.495 4.320 0.003 0.000 0.212 54 A C 1.142 178.784 177.584 0.097 0.000 1.153 54 A CA 0.614 52.761 52.037 0.183 0.000 0.756 54 A CB -0.320 18.805 19.000 0.207 0.000 0.813 54 A HN 0.323 nan 8.150 nan 0.000 0.471 55 V N -4.120 115.804 119.914 0.018 0.000 2.881 55 V HA 0.649 4.771 4.120 0.003 0.000 0.316 55 V C -3.043 173.028 176.094 -0.038 0.000 1.070 55 V CA -2.894 59.296 62.300 -0.183 0.000 0.976 55 V CB 1.086 32.628 31.823 -0.469 0.000 1.038 55 V HN 0.039 nan 8.190 nan 0.000 0.446 56 P HA 0.122 nan 4.420 nan 0.000 0.270 56 P C 0.894 178.251 177.300 0.094 0.000 1.227 56 P CA 0.099 63.212 63.100 0.022 0.000 0.788 56 P CB 0.341 32.049 31.700 0.014 0.000 0.926 57 E N 1.403 121.647 120.200 0.074 0.000 2.171 57 E HA -0.273 4.079 4.350 0.003 0.000 0.197 57 E C 0.066 176.728 176.600 0.103 0.000 0.997 57 E CA 1.707 58.157 56.400 0.083 0.000 0.810 57 E CB -0.782 28.951 29.700 0.055 0.000 0.738 57 E HN 0.525 nan 8.360 nan 0.000 0.467 58 N N -0.282 118.479 118.700 0.102 0.000 2.610 58 N HA 0.139 4.881 4.740 0.003 0.000 0.307 58 N C -1.163 174.408 175.510 0.101 0.000 1.813 58 N CA -0.644 52.461 53.050 0.093 0.000 0.901 58 N CB -0.137 38.380 38.487 0.050 0.000 1.354 58 N HN 0.107 nan 8.380 nan 0.000 0.491 59 F N 1.478 121.415 119.950 -0.022 0.000 2.375 59 F HA 0.561 5.090 4.527 0.004 0.000 0.333 59 F C 0.067 175.816 175.800 -0.086 0.000 1.104 59 F CA -0.627 57.316 58.000 -0.096 0.000 1.149 59 F CB 0.813 39.722 39.000 -0.152 0.000 1.190 59 F HN -0.040 nan 8.300 nan 0.000 0.533 60 R N 4.694 124.693 120.500 -0.834 0.000 2.711 60 R HA 0.427 4.769 4.340 0.003 0.000 0.284 60 R C -1.812 174.076 176.300 -0.686 0.000 0.968 60 R CA -0.857 54.984 56.100 -0.432 0.000 0.924 60 R CB 1.572 31.774 30.300 -0.164 0.000 1.162 60 R HN 0.603 nan 8.270 nan 0.000 0.465 61 F N 0.391 120.280 119.950 -0.102 0.000 2.482 61 F HA 0.425 4.954 4.527 0.003 0.000 0.331 61 F C 0.569 176.360 175.800 -0.014 0.000 1.115 61 F CA -0.762 57.213 58.000 -0.041 0.000 0.955 61 F CB 1.684 40.717 39.000 0.055 0.000 1.136 61 F HN 0.008 nan 8.300 nan 0.000 0.452 65 V N 1.737 121.743 119.914 0.154 0.000 3.096 65 V HA 0.269 4.391 4.120 0.003 0.000 0.306 65 V C 0.203 176.260 176.094 -0.062 0.000 1.088 65 V CA -0.361 61.859 62.300 -0.133 0.000 1.129 65 V CB 0.264 31.784 31.823 -0.504 0.000 1.014 65 V HN 0.700 nan 8.190 nan 0.000 0.486 66 Y N 3.520 123.615 120.300 -0.341 0.000 2.811 66 Y HA 0.109 4.662 4.550 0.004 0.000 0.334 66 Y C 1.916 177.594 175.900 -0.371 0.000 1.247 66 Y CA 0.655 58.606 58.100 -0.247 0.000 1.526 66 Y CB 0.782 39.120 38.460 -0.203 0.000 1.284 66 Y HN 1.054 nan 8.280 nan 0.000 0.586 67 S N 2.778 117.719 115.700 -1.266 0.000 2.392 67 S HA -0.251 4.221 4.470 0.003 0.000 0.232 67 S C 2.134 176.306 174.600 -0.713 0.000 1.041 67 S CA 1.287 58.720 58.200 -1.278 0.000 1.026 67 S CB -1.320 60.923 63.200 -1.595 0.000 0.845 67 S HN 0.956 nan 8.310 nan 0.000 0.465 68 G N 1.599 109.916 108.800 -0.805 0.000 2.450 68 G HA2 -0.066 3.896 3.960 0.003 0.000 0.220 68 G HA3 -0.066 3.896 3.960 0.003 0.000 0.220 68 G C 1.369 176.161 174.900 -0.179 0.000 1.130 68 G CA 0.924 45.931 45.100 -0.155 0.000 0.760 68 G HN 0.605 nan 8.290 nan 0.000 0.557 69 I N 1.537 121.975 120.570 -0.221 0.000 2.439 69 I HA -0.089 4.083 4.170 0.003 0.000 0.251 69 I C 2.025 178.151 176.117 0.014 0.000 1.139 69 I CA 1.243 62.479 61.300 -0.107 0.000 1.438 69 I CB 0.081 37.950 38.000 -0.218 0.000 1.085 69 I HN 0.233 nan 8.210 nan 0.000 0.427 70 S N -1.146 114.427 115.700 -0.211 0.000 2.552 70 S HA 0.146 4.618 4.470 0.003 0.000 0.246 70 S C 0.759 175.256 174.600 -0.171 0.000 1.019 70 S CA -0.523 57.405 58.200 -0.454 0.000 1.045 70 S CB -0.448 62.291 63.200 -0.769 0.000 0.784 70 S HN 0.435 nan 8.310 nan 0.000 0.453 71 C N 0.444 119.750 119.300 0.010 0.000 4.432 71 C HA -0.192 4.270 4.460 0.003 0.000 0.294 71 C C 1.448 176.485 174.990 0.078 0.000 1.398 71 C CA 1.293 60.364 59.018 0.088 0.000 1.988 71 C CB -2.956 24.852 27.740 0.113 0.000 1.251 71 C HN 0.823 nan 8.230 nan 0.000 0.791 72 Q N -0.746 119.052 119.800 -0.003 0.000 2.471 72 Q HA 0.237 4.579 4.340 0.003 0.000 0.259 72 Q C 1.428 177.384 176.000 -0.074 0.000 0.850 72 Q CA 0.619 56.402 55.803 -0.033 0.000 0.981 72 Q CB 0.280 28.984 28.738 -0.056 0.000 1.180 72 Q HN 0.727 nan 8.270 nan 0.000 0.571 73 G N 1.162 109.868 108.800 -0.156 0.000 2.614 73 G HA2 -0.027 3.935 3.960 0.003 0.000 0.239 73 G HA3 -0.027 3.935 3.960 0.003 0.000 0.239 73 G C -0.028 174.906 174.900 0.057 0.000 1.240 73 G CA -0.286 44.722 45.100 -0.153 0.000 0.842 73 G HN 0.095 nan 8.290 nan 0.000 0.584 74 E N 1.825 122.067 120.200 0.070 0.000 2.422 74 E HA -0.007 4.345 4.350 0.003 0.000 0.267 74 E C 1.437 178.112 176.600 0.126 0.000 1.466 74 E CA -0.375 56.050 56.400 0.041 0.000 1.767 74 E CB -0.158 29.579 29.700 0.062 0.000 1.471 74 E HN 0.864 nan 8.360 nan 0.000 0.446 75 W N 0.361 121.797 121.300 0.227 0.000 2.421 75 W HA -0.192 4.469 4.660 0.003 0.000 0.270 75 W C 0.687 177.412 176.519 0.345 0.000 1.233 75 W CA 0.280 57.889 57.345 0.439 0.000 1.226 75 W CB -0.498 29.239 29.460 0.463 0.000 1.121 75 W HN 0.124 nan 8.180 nan 0.000 0.579 76 Q N 1.353 120.857 119.800 -0.494 0.000 2.181 76 Q HA -0.133 4.209 4.340 0.003 0.000 0.205 76 Q C 2.232 178.140 176.000 -0.152 0.000 0.980 76 Q CA 3.271 58.804 55.803 -0.450 0.000 0.862 76 Q CB -0.931 27.433 28.738 -0.623 0.000 0.905 76 Q HN 0.208 nan 8.270 nan 0.000 0.429 77 T N -0.751 113.712 114.554 -0.152 0.000 2.803 77 T HA -0.152 4.200 4.350 0.003 0.000 0.269 77 T C 0.732 175.145 174.700 -0.477 0.000 1.052 77 T CA 1.441 63.345 62.100 -0.327 0.000 1.136 77 T CB -0.183 68.419 68.868 -0.444 0.000 0.864 77 T HN 0.380 nan 8.240 nan 0.000 0.467 78 Y N -1.726 118.531 120.300 -0.071 0.000 2.467 78 Y HA 0.376 4.928 4.550 0.003 0.000 0.259 78 Y C -0.129 175.415 175.900 -0.593 0.000 1.084 78 Y CA -0.941 56.946 58.100 -0.355 0.000 1.275 78 Y CB 0.706 38.868 38.460 -0.496 0.000 1.208 78 Y HN 0.113 nan 8.280 nan 0.000 0.511 79 Y N -1.108 119.389 120.300 0.328 0.000 2.391 79 Y HA 0.588 5.140 4.550 0.003 0.000 0.341 79 Y C 0.792 176.885 175.900 0.322 0.000 0.965 79 Y CA -1.247 57.031 58.100 0.297 0.000 1.067 79 Y CB 1.676 40.315 38.460 0.299 0.000 1.199 79 Y HN -0.081 nan 8.280 nan 0.000 0.450 80 A N 1.971 124.992 122.820 0.336 0.000 1.969 80 A HA 0.117 4.439 4.320 0.003 0.000 0.218 80 A C 0.738 178.512 177.584 0.317 0.000 1.169 80 A CA 1.616 53.796 52.037 0.238 0.000 0.635 80 A CB -0.323 18.764 19.000 0.144 0.000 0.810 80 A HN 0.688 nan 8.150 nan 0.000 0.445 81 S N -2.952 112.968 115.700 0.367 0.000 2.625 81 S HA 0.420 4.892 4.470 0.003 0.000 0.271 81 S C 0.106 174.755 174.600 0.082 0.000 1.161 81 S CA -0.148 58.256 58.200 0.340 0.000 0.820 81 S CB 0.783 64.096 63.200 0.189 0.000 1.137 81 S HN 0.225 nan 8.310 nan 0.000 0.470 82 E N 0.563 120.698 120.200 -0.109 0.000 2.118 82 E HA -0.173 4.179 4.350 0.003 0.000 0.195 82 E C 1.430 177.694 176.600 -0.560 0.000 0.992 82 E CA 1.533 57.621 56.400 -0.519 0.000 0.804 82 E CB -0.080 29.512 29.700 -0.179 0.000 0.741 82 E HN 0.576 nan 8.360 nan 0.000 0.458 83 E N 1.089 121.123 120.200 -0.277 0.000 2.031 83 E HA -0.130 4.222 4.350 0.003 0.000 0.193 83 E C 1.116 177.537 176.600 -0.297 0.000 0.994 83 E CA 0.575 56.804 56.400 -0.285 0.000 0.800 83 E CB -0.322 29.332 29.700 -0.076 0.000 0.752 83 E HN 0.332 nan 8.360 nan 0.000 0.447 87 T N 2.137 116.462 114.554 -0.381 0.000 2.746 87 T HA -0.082 4.270 4.350 0.003 0.000 0.267 87 T C 1.933 176.511 174.700 -0.203 0.000 1.039 87 T CA 1.976 63.927 62.100 -0.247 0.000 1.142 87 T CB -0.168 68.594 68.868 -0.178 0.000 0.866 87 T HN 0.400 nan 8.240 nan 0.000 0.444 88 A N 1.037 123.720 122.820 -0.228 0.000 1.902 88 A HA 0.004 4.326 4.320 0.003 0.000 0.217 88 A C 2.027 179.512 177.584 -0.164 0.000 1.181 88 A CA 1.270 53.205 52.037 -0.170 0.000 0.623 88 A CB -0.984 17.915 19.000 -0.169 0.000 0.818 88 A HN 0.450 nan 8.150 nan 0.000 0.443 89 F N 0.583 120.321 119.950 -0.355 0.000 2.075 89 F HA -0.126 4.403 4.527 0.004 0.000 0.297 89 F C 1.938 177.609 175.800 -0.215 0.000 1.113 89 F CA 1.851 59.683 58.000 -0.281 0.000 1.218 89 F CB -0.261 38.544 39.000 -0.324 0.000 0.984 89 F HN 0.123 nan 8.300 nan 0.000 0.472 90 L N 0.083 121.199 121.223 -0.178 0.000 2.201 90 L HA -0.115 4.228 4.340 0.003 0.000 0.212 90 L C 2.790 179.554 176.870 -0.177 0.000 1.105 90 L CA 1.340 56.061 54.840 -0.199 0.000 0.775 90 L CB -1.436 40.514 42.059 -0.182 0.000 0.913 90 L HN 0.369 nan 8.230 nan 0.000 0.440 91 E N 0.438 120.536 120.200 -0.170 0.000 2.072 91 E HA -0.106 4.246 4.350 0.003 0.000 0.190 91 E C 1.545 178.054 176.600 -0.152 0.000 0.982 91 E CA 0.918 57.237 56.400 -0.135 0.000 0.803 91 E CB -0.454 29.178 29.700 -0.112 0.000 0.755 91 E HN 0.593 nan 8.360 nan 0.000 0.453 95 P HA -0.021 nan 4.420 nan 0.000 0.223 95 P C 1.560 178.828 177.300 -0.053 0.000 1.151 95 P CA 1.012 64.074 63.100 -0.063 0.000 0.787 95 P CB 0.078 31.722 31.700 -0.093 0.000 0.788 96 L N -0.948 120.236 121.223 -0.065 0.000 2.068 96 L HA -0.006 4.336 4.340 0.003 0.000 0.204 96 L C 2.149 179.006 176.870 -0.022 0.000 1.076 96 L CA 1.560 56.357 54.840 -0.072 0.000 0.753 96 L CB -1.057 40.928 42.059 -0.123 0.000 0.910 96 L HN -0.184 nan 8.230 nan 0.000 0.439 97 I N -0.133 120.446 120.570 0.014 0.000 2.163 97 I HA -0.297 3.875 4.170 0.003 0.000 0.243 97 I C 2.164 178.298 176.117 0.027 0.000 1.085 97 I CA 1.650 62.976 61.300 0.044 0.000 1.347 97 I CB -0.310 37.757 38.000 0.111 0.000 1.044 97 I HN 0.344 nan 8.210 nan 0.000 0.408 98 E N 0.118 120.328 120.200 0.016 0.000 2.418 98 E HA -0.133 4.219 4.350 0.003 0.000 0.197 98 E C 2.062 178.671 176.600 0.017 0.000 1.026 98 E CA 1.133 57.541 56.400 0.013 0.000 0.862 98 E CB -0.014 29.687 29.700 0.002 0.000 0.799 98 E HN 0.522 nan 8.360 nan 0.000 0.518 99 S N -0.116 115.596 115.700 0.020 0.000 2.501 99 S HA 0.067 4.539 4.470 0.003 0.000 0.220 99 S C 1.523 176.156 174.600 0.055 0.000 0.997 99 S CA 0.702 58.925 58.200 0.038 0.000 0.919 99 S CB 0.046 63.273 63.200 0.046 0.000 0.778 99 S HN 0.210 nan 8.310 nan 0.000 0.523 100 K N 0.517 120.945 120.400 0.046 0.000 3.407 100 K HA -0.217 4.105 4.320 0.003 0.000 0.312 100 K C 0.747 177.397 176.600 0.083 0.000 1.302 100 K CA 1.732 58.048 56.287 0.048 0.000 0.931 100 K CB -3.061 29.464 32.500 0.042 0.000 1.257 100 K HN 0.718 nan 8.250 nan 0.000 0.454 101 K N -0.597 119.881 120.400 0.130 0.000 2.387 101 K HA 0.269 4.591 4.320 0.003 0.000 0.198 101 K C 0.517 177.279 176.600 0.270 0.000 1.022 101 K CA -0.044 56.389 56.287 0.243 0.000 1.128 101 K CB 0.148 32.892 32.500 0.406 0.000 0.853 101 K HN 0.487 nan 8.250 nan 0.000 0.523 102 L N 0.896 122.187 121.223 0.113 0.000 2.315 102 L HA 0.137 4.479 4.340 0.003 0.000 0.283 102 L C 0.657 177.548 176.870 0.035 0.000 1.089 102 L CA -0.057 54.799 54.840 0.027 0.000 0.833 102 L CB 0.271 42.229 42.059 -0.168 0.000 1.170 102 L HN -0.020 nan 8.230 nan 0.000 0.442 103 F N 4.957 124.868 119.950 -0.064 0.000 2.118 103 F HA 0.464 4.993 4.527 0.003 0.000 0.293 103 F C 0.897 176.632 175.800 -0.108 0.000 1.102 103 F CA 0.872 58.820 58.000 -0.086 0.000 1.247 103 F CB 0.197 39.138 39.000 -0.098 0.000 1.017 103 F HN 0.636 nan 8.300 nan 0.000 0.475 104 A N -1.343 121.462 122.820 -0.025 0.000 2.599 104 A HA 0.453 4.775 4.320 0.003 0.000 0.294 104 A C -1.740 175.757 177.584 -0.144 0.000 1.055 104 A CA -0.681 51.272 52.037 -0.140 0.000 0.683 104 A CB -0.308 18.644 19.000 -0.081 0.000 1.278 104 A HN 0.012 nan 8.150 nan 0.000 0.412 105 F N 0.828 120.790 119.950 0.020 0.000 2.438 105 F HA 0.465 4.994 4.527 0.003 0.000 0.356 105 F C 0.408 176.160 175.800 -0.079 0.000 1.099 105 F CA -0.271 57.728 58.000 -0.002 0.000 1.185 105 F CB 1.362 40.298 39.000 -0.107 0.000 1.115 105 F HN 0.446 nan 8.300 nan 0.000 0.526 106 L N 5.736 127.048 121.223 0.149 0.000 2.260 106 L HA 0.516 4.858 4.340 0.003 0.000 0.289 106 L C -0.869 175.951 176.870 -0.083 0.000 1.057 106 L CA -0.246 54.606 54.840 0.020 0.000 0.811 106 L CB 0.633 42.712 42.059 0.033 0.000 1.184 106 L HN 0.316 nan 8.230 nan 0.000 0.429 107 V N 5.757 125.551 119.914 -0.200 0.000 2.311 107 V HA 0.393 4.515 4.120 0.003 0.000 0.275 107 V C -0.069 175.748 176.094 -0.462 0.000 1.022 107 V CA -0.486 61.583 62.300 -0.385 0.000 0.830 107 V CB 0.785 32.347 31.823 -0.435 0.000 1.012 107 V HN 0.775 nan 8.190 nan 0.000 0.452 108 Q N 4.886 124.411 119.800 -0.458 0.000 2.348 108 Q HA 0.472 4.814 4.340 0.003 0.000 0.265 108 Q C -1.532 174.204 176.000 -0.440 0.000 0.998 108 Q CA -0.389 55.221 55.803 -0.322 0.000 0.831 108 Q CB 1.365 29.999 28.738 -0.174 0.000 1.251 108 Q HN 0.540 nan 8.270 nan 0.000 0.456 109 F N 0.393 120.233 119.950 -0.184 0.000 2.380 109 F HA 0.383 4.912 4.527 0.003 0.000 0.321 109 F C 1.142 176.911 175.800 -0.051 0.000 1.103 109 F CA -0.309 57.555 58.000 -0.226 0.000 1.067 109 F CB 1.267 39.955 39.000 -0.521 0.000 1.265 109 F HN 0.351 nan 8.300 nan 0.000 0.517 110 S N 0.159 115.996 115.700 0.227 0.000 2.655 110 S HA 0.260 4.732 4.470 0.003 0.000 0.265 110 S C 1.359 176.100 174.600 0.236 0.000 1.240 110 S CA -0.147 58.152 58.200 0.164 0.000 0.986 110 S CB 1.030 64.309 63.200 0.133 0.000 0.985 110 S HN 0.898 nan 8.310 nan 0.000 0.562 111 G N 0.431 109.322 108.800 0.151 0.000 2.470 111 G HA2 -0.167 3.795 3.960 0.003 0.000 0.220 111 G HA3 -0.167 3.795 3.960 0.003 0.000 0.220 111 G C 1.289 176.294 174.900 0.175 0.000 1.121 111 G CA 1.252 46.454 45.100 0.170 0.000 0.766 111 G HN 0.785 nan 8.290 nan 0.000 0.553 112 T N -2.908 111.749 114.554 0.172 0.000 3.081 112 T HA 0.201 4.553 4.350 0.003 0.000 0.255 112 T C 0.824 175.628 174.700 0.173 0.000 1.113 112 T CA -0.436 61.745 62.100 0.135 0.000 1.082 112 T CB -0.168 68.763 68.868 0.105 0.000 0.939 112 T HN 0.031 nan 8.240 nan 0.000 0.506 113 F N 2.718 122.741 119.950 0.122 0.000 2.462 113 F HA 0.613 5.142 4.527 0.003 0.000 0.354 113 F C 0.682 176.632 175.800 0.251 0.000 1.192 113 F CA -0.976 57.107 58.000 0.138 0.000 1.173 113 F CB -0.246 38.853 39.000 0.166 0.000 1.402 113 F HN 0.221 nan 8.300 nan 0.000 0.595 114 G N 3.062 111.762 108.800 -0.167 0.000 2.932 114 G HA2 0.242 4.204 3.960 0.003 0.000 0.283 114 G HA3 0.242 4.204 3.960 0.003 0.000 0.283 114 G C -1.205 172.985 174.900 -1.182 0.000 1.336 114 G CA -0.782 44.042 45.100 -0.460 0.000 1.056 114 G HN 0.612 nan 8.290 nan 0.000 0.522 115 C N 1.205 119.422 119.300 -1.805 0.000 2.658 115 C HA 0.575 5.037 4.460 0.003 0.000 0.376 115 C C 0.817 175.267 174.990 -0.900 0.000 1.202 115 C CA 0.188 58.093 59.018 -1.855 0.000 1.435 115 C CB -2.278 24.663 27.740 -1.332 0.000 2.076 115 C HN 0.643 nan 8.230 nan 0.000 0.569 116 T N 3.414 117.532 114.554 -0.727 0.000 2.909 116 T HA 0.530 4.882 4.350 0.003 0.000 0.299 116 T C 0.951 175.468 174.700 -0.304 0.000 1.073 116 T CA 0.138 61.984 62.100 -0.423 0.000 0.999 116 T CB 1.465 70.123 68.868 -0.350 0.000 1.098 116 T HN 0.724 nan 8.240 nan 0.000 0.477 117 K N 2.446 122.717 120.400 -0.215 0.000 2.074 117 K HA -0.146 4.176 4.320 0.003 0.000 0.209 117 K C 1.745 178.282 176.600 -0.105 0.000 1.048 117 K CA 2.722 58.922 56.287 -0.146 0.000 0.926 117 K CB -1.126 31.309 32.500 -0.108 0.000 0.713 117 K HN 0.798 nan 8.250 nan 0.000 0.444 118 E N 1.234 121.370 120.200 -0.106 0.000 2.033 118 E HA -0.194 4.158 4.350 0.003 0.000 0.199 118 E C 1.835 178.424 176.600 -0.019 0.000 1.011 118 E CA 2.073 58.439 56.400 -0.056 0.000 0.815 118 E CB -0.173 29.485 29.700 -0.071 0.000 0.755 118 E HN 0.923 nan 8.360 nan 0.000 0.451 119 N N -0.770 117.867 118.700 -0.106 0.000 2.280 119 N HA -0.007 4.735 4.740 0.003 0.000 0.192 119 N C 1.146 176.703 175.510 0.077 0.000 1.109 119 N CA 0.201 53.235 53.050 -0.027 0.000 0.855 119 N CB 0.089 38.373 38.487 -0.338 0.000 0.974 119 N HN -0.013 nan 8.380 nan 0.000 0.482 120 V N 0.722 120.633 119.914 -0.005 0.000 2.307 120 V HA -0.132 3.990 4.120 0.003 0.000 0.245 120 V C 2.469 178.590 176.094 0.045 0.000 1.045 120 V CA 1.944 64.208 62.300 -0.059 0.000 1.024 120 V CB -1.042 30.638 31.823 -0.238 0.000 0.651 120 V HN 0.521 nan 8.190 nan 0.000 0.449 121 A N -1.640 121.211 122.820 0.052 0.000 2.125 121 A HA -0.236 4.086 4.320 0.003 0.000 0.219 121 A C 2.058 179.713 177.584 0.119 0.000 1.156 121 A CA 1.672 53.759 52.037 0.084 0.000 0.671 121 A CB -0.659 18.369 19.000 0.047 0.000 0.794 121 A HN 0.692 nan 8.150 nan 0.000 0.459 122 Y N 0.007 120.347 120.300 0.067 0.000 2.314 122 Y HA 0.064 4.616 4.550 0.003 0.000 0.294 122 Y C 1.810 177.783 175.900 0.122 0.000 1.119 122 Y CA 1.166 59.319 58.100 0.089 0.000 1.179 122 Y CB -0.072 38.510 38.460 0.204 0.000 1.025 122 Y HN 0.202 nan 8.280 nan 0.000 0.541 123 L N -0.081 121.308 121.223 0.276 0.000 2.141 123 L HA -0.240 4.102 4.340 0.003 0.000 0.209 123 L C 2.265 179.345 176.870 0.349 0.000 1.094 123 L CA 1.384 56.407 54.840 0.305 0.000 0.763 123 L CB -0.515 41.812 42.059 0.445 0.000 0.908 123 L HN 0.322 nan 8.230 nan 0.000 0.437 124 Q N -0.068 119.903 119.800 0.286 0.000 2.119 124 Q HA -0.184 4.158 4.340 0.003 0.000 0.201 124 Q C 2.185 178.142 176.000 -0.071 0.000 0.972 124 Q CA 1.169 57.062 55.803 0.150 0.000 0.847 124 Q CB 0.008 28.831 28.738 0.142 0.000 0.903 124 Q HN 0.442 nan 8.270 nan 0.000 0.433 125 K N 0.386 120.609 120.400 -0.295 0.000 2.097 125 K HA -0.131 4.192 4.320 0.003 0.000 0.206 125 K C 2.042 178.105 176.600 -0.895 0.000 1.049 125 K CA 0.877 56.712 56.287 -0.753 0.000 0.933 125 K CB -0.046 31.796 32.500 -1.097 0.000 0.717 125 K HN 0.194 nan 8.250 nan 0.000 0.442 126 I N 1.121 121.395 120.570 -0.492 0.000 2.163 126 I HA -0.270 3.902 4.170 0.003 0.000 0.243 126 I C 2.514 178.837 176.117 0.344 0.000 1.085 126 I CA 1.377 62.709 61.300 0.053 0.000 1.347 126 I CB -0.815 37.271 38.000 0.144 0.000 1.044 126 I HN 0.149 nan 8.210 nan 0.000 0.408 127 R N 0.620 121.308 120.500 0.314 0.000 2.083 127 R HA -0.245 4.097 4.340 0.003 0.000 0.237 127 R C 2.512 178.900 176.300 0.148 0.000 1.137 127 R CA 2.017 58.246 56.100 0.216 0.000 0.951 127 R CB -0.887 29.371 30.300 -0.070 0.000 0.851 127 R HN 0.439 nan 8.270 nan 0.000 0.434 128 H N -0.784 118.262 119.070 -0.040 0.000 2.293 128 H HA -0.152 4.406 4.556 0.003 0.000 0.300 128 H C 1.327 176.690 175.328 0.057 0.000 1.082 128 H CA 2.356 58.372 56.048 -0.052 0.000 1.308 128 H CB -0.416 29.250 29.762 -0.160 0.000 1.375 128 H HN 0.272 nan 8.280 nan 0.000 0.495 129 W N -0.080 121.118 121.300 -0.170 0.000 2.350 129 W HA -0.131 4.531 4.660 0.003 0.000 0.289 129 W C 1.045 177.277 176.519 -0.478 0.000 1.215 129 W CA 0.835 57.949 57.345 -0.385 0.000 1.236 129 W CB -1.078 28.154 29.460 -0.381 0.000 1.130 129 W HN 0.222 nan 8.180 nan 0.000 0.541 130 F N 0.432 120.461 119.950 0.132 0.000 2.819 130 F HA 0.304 4.833 4.527 0.004 0.000 0.294 130 F C 1.680 177.521 175.800 0.067 0.000 1.166 130 F CA 0.562 58.626 58.000 0.107 0.000 1.374 130 F CB -0.921 38.179 39.000 0.166 0.000 0.956 130 F HN -0.145 nan 8.300 nan 0.000 0.509 131 K N 0.426 120.880 120.400 0.090 0.000 1.783 131 K HA -0.334 3.988 4.320 0.003 0.000 0.115 131 K C 0.871 177.517 176.600 0.076 0.000 1.071 131 K CA 2.444 58.758 56.287 0.045 0.000 0.377 131 K CB -1.671 30.843 32.500 0.022 0.000 0.613 131 K HN 0.425 nan 8.250 nan 0.000 0.922 132 D N 0.819 121.265 120.400 0.076 0.000 2.643 132 D HA 0.329 4.971 4.640 0.003 0.000 0.244 132 D C -0.221 176.130 176.300 0.084 0.000 1.257 132 D CA -0.100 53.932 54.000 0.053 0.000 0.831 132 D CB -0.171 40.643 40.800 0.024 0.000 1.043 132 D HN 0.436 nan 8.370 nan 0.000 0.488 133 L N 2.153 123.479 121.223 0.171 0.000 2.375 133 L HA 0.280 4.622 4.340 0.003 0.000 0.271 133 L C -1.956 175.012 176.870 0.163 0.000 1.107 133 L CA -1.711 53.263 54.840 0.223 0.000 0.806 133 L CB 0.681 43.016 42.059 0.461 0.000 1.146 133 L HN -0.228 nan 8.230 nan 0.000 0.447 134 P HA 0.150 nan 4.420 nan 0.000 0.276 134 P C -0.990 176.330 177.300 0.033 0.000 1.264 134 P CA -0.021 63.073 63.100 -0.010 0.000 0.769 134 P CB 0.550 32.169 31.700 -0.135 0.000 0.840 135 I N 3.121 123.742 120.570 0.085 0.000 2.389 135 I HA 0.385 4.557 4.170 0.003 0.000 0.288 135 I C 0.478 176.630 176.117 0.059 0.000 0.999 135 I CA -1.389 59.960 61.300 0.082 0.000 1.129 135 I CB 1.307 39.409 38.000 0.170 0.000 1.288 135 I HN 0.298 nan 8.210 nan 0.000 0.444 136 A N 8.002 130.816 122.820 -0.011 0.000 2.252 136 A HA 0.678 5.000 4.320 0.003 0.000 0.309 136 A C -0.266 177.264 177.584 -0.090 0.000 1.285 136 A CA -0.452 51.571 52.037 -0.023 0.000 0.900 136 A CB 0.414 19.422 19.000 0.013 0.000 1.157 136 A HN 0.522 nan 8.150 nan 0.000 0.536 137 I N 2.130 122.624 120.570 -0.127 0.000 2.353 137 I HA 0.353 4.525 4.170 0.003 0.000 0.293 137 I C 0.361 176.437 176.117 -0.069 0.000 0.992 137 I CA 0.047 61.244 61.300 -0.173 0.000 1.268 137 I CB 1.312 39.113 38.000 -0.332 0.000 1.387 137 I HN 0.789 nan 8.210 nan 0.000 0.478 138 E N 6.731 126.916 120.200 -0.026 0.000 2.222 138 E HA 0.664 5.016 4.350 0.003 0.000 0.267 138 E C -1.637 175.031 176.600 0.114 0.000 0.884 138 E CA -0.637 55.791 56.400 0.048 0.000 0.764 138 E CB 2.032 31.769 29.700 0.063 0.000 1.169 138 E HN 0.443 nan 8.360 nan 0.000 0.413 139 L N 3.383 124.692 121.223 0.143 0.000 2.354 139 L HA 0.585 4.927 4.340 0.003 0.000 0.269 139 L C 0.755 177.800 176.870 0.290 0.000 1.005 139 L CA -0.864 54.096 54.840 0.201 0.000 0.819 139 L CB 1.909 43.991 42.059 0.038 0.000 1.311 139 L HN 0.477 nan 8.230 nan 0.000 0.423 140 R N 0.863 121.556 120.500 0.321 0.000 2.629 140 R HA 0.237 4.579 4.340 0.003 0.000 0.386 140 R C -0.431 176.061 176.300 0.321 0.000 1.071 140 R CA -0.198 56.079 56.100 0.295 0.000 1.104 140 R CB 0.400 30.825 30.300 0.207 0.000 1.370 140 R HN 0.551 nan 8.270 nan 0.000 0.574 141 N N 0.906 119.863 118.700 0.428 0.000 2.346 141 N HA 0.018 4.760 4.740 0.003 0.000 0.289 141 N C 0.055 175.830 175.510 0.443 0.000 1.027 141 N CA -0.159 53.119 53.050 0.380 0.000 0.864 141 N CB 1.452 40.151 38.487 0.353 0.000 1.370 141 N HN 0.148 nan 8.380 nan 0.000 0.481 142 N N 1.407 120.275 118.700 0.280 0.000 2.515 142 N HA -0.146 4.596 4.740 0.003 0.000 0.185 142 N C 1.298 176.941 175.510 0.222 0.000 1.109 142 N CA 1.053 54.278 53.050 0.291 0.000 0.903 142 N CB 0.216 38.792 38.487 0.148 0.000 0.969 142 N HN 0.421 nan 8.380 nan 0.000 0.450 143 S N -0.436 115.300 115.700 0.060 0.000 2.402 143 S HA -0.138 4.334 4.470 0.003 0.000 0.229 143 S C 1.482 175.985 174.600 -0.161 0.000 1.021 143 S CA 0.391 58.523 58.200 -0.114 0.000 0.974 143 S CB -1.043 61.995 63.200 -0.270 0.000 0.800 143 S HN 0.575 nan 8.310 nan 0.000 0.484 144 W N 0.600 121.851 121.300 -0.082 0.000 2.364 144 W HA -0.003 4.659 4.660 0.003 0.000 0.281 144 W C 1.493 177.765 176.519 -0.413 0.000 1.219 144 W CA 0.454 57.637 57.345 -0.269 0.000 1.220 144 W CB -0.426 28.815 29.460 -0.365 0.000 1.127 144 W HN 0.387 nan 8.180 nan 0.000 0.556 145 Y N -1.039 119.297 120.300 0.061 0.000 2.449 145 Y HA 0.107 4.659 4.550 0.003 0.000 0.254 145 Y C 1.350 177.198 175.900 -0.088 0.000 1.140 145 Y CA -0.036 58.006 58.100 -0.097 0.000 1.272 145 Y CB -0.626 37.767 38.460 -0.111 0.000 1.114 145 Y HN -0.411 nan 8.280 nan 0.000 0.525 146 Q N 1.427 121.266 119.800 0.064 0.000 2.315 146 Q HA -0.036 4.306 4.340 0.003 0.000 0.289 146 Q C -1.452 174.553 176.000 0.009 0.000 1.044 146 Q CA -0.716 55.103 55.803 0.027 0.000 0.920 146 Q CB 0.522 29.251 28.738 -0.015 0.000 1.214 146 Q HN 0.230 nan 8.270 nan 0.000 0.392 147 P HA -0.323 nan 4.420 nan 0.000 0.222 147 P C 0.905 178.210 177.300 0.008 0.000 1.159 147 P CA 1.854 64.972 63.100 0.031 0.000 0.920 147 P CB 0.044 31.764 31.700 0.033 0.000 0.793 148 N N -1.387 117.308 118.700 -0.009 0.000 2.039 148 N HA -0.167 4.575 4.740 0.003 0.000 0.193 148 N C 1.827 177.316 175.510 -0.034 0.000 1.044 148 N CA 1.975 55.012 53.050 -0.022 0.000 0.847 148 N CB -1.123 37.344 38.487 -0.033 0.000 1.030 148 N HN 0.240 nan 8.380 nan 0.000 0.422 149 F N 0.795 120.712 119.950 -0.054 0.000 2.765 149 F HA 0.296 4.825 4.527 0.003 0.000 0.302 149 F C 2.327 178.088 175.800 -0.066 0.000 1.111 149 F CA 0.051 58.009 58.000 -0.070 0.000 1.359 149 F CB -0.978 37.954 39.000 -0.113 0.000 1.097 149 F HN -0.096 nan 8.300 nan 0.000 0.577 150 V N -0.266 119.607 119.914 -0.068 0.000 2.515 150 V HA -0.175 3.948 4.120 0.003 0.000 0.250 150 V C 2.318 178.346 176.094 -0.111 0.000 1.058 150 V CA 2.532 64.762 62.300 -0.117 0.000 1.064 150 V CB -0.392 31.361 31.823 -0.117 0.000 0.675 150 V HN 0.635 nan 8.190 nan 0.000 0.461 151 K N -0.769 119.598 120.400 -0.055 0.000 2.137 151 K HA 0.000 4.322 4.320 0.003 0.000 0.202 151 K C 1.149 177.737 176.600 -0.020 0.000 1.052 151 K CA 0.362 56.623 56.287 -0.043 0.000 0.961 151 K CB -0.022 32.474 32.500 -0.006 0.000 0.741 151 K HN 0.495 nan 8.250 nan 0.000 0.452 155 Q N 1.179 121.016 119.800 0.062 0.000 2.084 155 Q HA -0.041 4.301 4.340 0.003 0.000 0.202 155 Q C 0.888 176.954 176.000 0.110 0.000 0.978 155 Q CA 1.519 57.375 55.803 0.087 0.000 0.844 155 Q CB -0.137 28.647 28.738 0.077 0.000 0.898 155 Q HN 0.343 nan 8.270 nan 0.000 0.426 159 E N 1.436 121.552 120.200 -0.139 0.000 2.171 159 E HA -0.103 4.249 4.350 0.003 0.000 0.197 159 E C 0.910 177.322 176.600 -0.314 0.000 0.997 159 E CA 1.133 57.418 56.400 -0.191 0.000 0.810 159 E CB 0.026 29.623 29.700 -0.172 0.000 0.738 159 E HN 0.196 nan 8.360 nan 0.000 0.467 160 N N 0.443 118.845 118.700 -0.496 0.000 2.268 160 N HA -0.008 4.734 4.740 0.003 0.000 0.204 160 N C -0.440 174.651 175.510 -0.699 0.000 1.124 160 N CA 0.193 52.804 53.050 -0.733 0.000 0.838 160 N CB 0.831 38.575 38.487 -1.239 0.000 0.994 160 N HN 0.044 nan 8.380 nan 0.000 0.489 161 Q N -0.512 119.061 119.800 -0.379 0.000 2.461 161 Q HA -0.184 4.158 4.340 0.003 0.000 0.264 161 Q C -0.880 175.030 176.000 -0.150 0.000 1.085 161 Q CA 0.662 56.331 55.803 -0.224 0.000 1.006 161 Q CB -2.001 26.627 28.738 -0.184 0.000 1.437 161 Q HN 0.239 nan 8.270 nan 0.000 0.514 162 F N 0.244 120.133 119.950 -0.101 0.000 2.443 162 F HA 0.272 4.801 4.527 0.003 0.000 0.353 162 F C 1.088 176.852 175.800 -0.060 0.000 1.101 162 F CA -1.065 56.887 58.000 -0.080 0.000 1.226 162 F CB 1.326 40.278 39.000 -0.079 0.000 1.140 162 F HN -0.083 nan 8.300 nan 0.000 0.557 163 S N 5.144 120.938 115.700 0.156 0.000 2.473 163 S HA 0.308 4.780 4.470 0.003 0.000 0.312 163 S C -0.551 174.070 174.600 0.034 0.000 1.087 163 S CA -0.750 57.481 58.200 0.051 0.000 1.077 163 S CB -0.517 62.676 63.200 -0.012 0.000 1.065 163 S HN 0.496 nan 8.310 nan 0.000 0.510 164 L N 7.435 128.685 121.223 0.046 0.000 2.433 164 L HA 0.358 4.700 4.340 0.003 0.000 0.275 164 L C -0.324 176.542 176.870 -0.007 0.000 1.128 164 L CA 0.244 55.096 54.840 0.021 0.000 0.875 164 L CB 0.615 42.702 42.059 0.046 0.000 1.171 164 L HN 0.417 nan 8.230 nan 0.000 0.463 165 V N 7.564 127.471 119.914 -0.012 0.000 2.485 165 V HA 0.038 4.160 4.120 0.003 0.000 0.287 165 V C 0.695 176.763 176.094 -0.044 0.000 1.022 165 V CA 0.072 62.349 62.300 -0.039 0.000 1.067 165 V CB 0.142 31.968 31.823 0.004 0.000 0.967 165 V HN 0.562 nan 8.190 nan 0.000 0.479 166 I N 6.595 127.035 120.570 -0.217 0.000 2.396 166 I HA 0.270 4.442 4.170 0.003 0.000 0.289 166 I C 0.058 176.162 176.117 -0.021 0.000 1.056 166 I CA -0.076 61.068 61.300 -0.260 0.000 1.365 166 I CB 0.995 38.554 38.000 -0.734 0.000 1.407 166 I HN 0.505 nan 8.210 nan 0.000 0.509 167 V N 1.828 121.821 119.914 0.133 0.000 2.495 167 V HA 0.540 4.662 4.120 0.003 0.000 0.298 167 V C -0.810 175.635 176.094 0.585 0.000 1.031 167 V CA -0.691 61.814 62.300 0.341 0.000 0.871 167 V CB 1.807 33.826 31.823 0.327 0.000 0.988 167 V HN 0.655 nan 8.190 nan 0.000 0.432 168 D N 3.663 124.460 120.400 0.662 0.000 2.303 168 D HA 0.632 5.274 4.640 0.003 0.000 0.236 168 D C -0.249 176.238 176.300 0.311 0.000 1.068 168 D CA 0.014 54.292 54.000 0.462 0.000 0.830 168 D CB 1.162 42.129 40.800 0.278 0.000 1.109 168 D HN 1.016 nan 8.370 nan 0.000 0.496 169 E N 1.585 121.848 120.200 0.105 0.000 2.423 169 E HA 0.475 4.827 4.350 0.003 0.000 0.280 169 E C -2.907 173.444 176.600 -0.415 0.000 1.030 169 E CA -2.241 54.063 56.400 -0.160 0.000 0.812 169 E CB 0.938 30.620 29.700 -0.031 0.000 1.313 169 E HN 0.039 nan 8.360 nan 0.000 0.456 170 P HA -0.036 nan 4.420 nan 0.000 0.264 170 P C -0.891 176.171 177.300 -0.396 0.000 1.183 170 P CA 0.071 62.788 63.100 -0.639 0.000 0.763 170 P CB 0.361 31.559 31.700 -0.837 0.000 0.807 171 Q N 3.082 122.748 119.800 -0.223 0.000 2.406 171 Q HA 0.261 4.603 4.340 0.003 0.000 0.242 171 Q C 0.047 176.012 176.000 -0.058 0.000 1.036 171 Q CA -0.119 55.619 55.803 -0.108 0.000 0.904 171 Q CB 0.141 28.836 28.738 -0.071 0.000 1.244 171 Q HN 0.484 nan 8.270 nan 0.000 0.478 172 I N 4.765 125.328 120.570 -0.010 0.000 2.452 172 I HA 0.042 4.215 4.170 0.003 0.000 0.287 172 I C -1.254 174.884 176.117 0.036 0.000 1.079 172 I CA -1.716 59.609 61.300 0.040 0.000 1.387 172 I CB 0.640 38.706 38.000 0.109 0.000 1.404 172 I HN 0.244 nan 8.210 nan 0.000 0.522 173 P HA -0.228 nan 4.420 nan 0.000 0.217 173 P C 1.433 178.753 177.300 0.032 0.000 1.158 173 P CA 1.738 64.853 63.100 0.025 0.000 0.887 173 P CB -0.106 31.607 31.700 0.022 0.000 0.792 174 T N -6.249 108.329 114.554 0.039 0.000 3.113 174 T HA 0.057 4.409 4.350 0.003 0.000 0.256 174 T C 0.820 175.550 174.700 0.050 0.000 1.131 174 T CA 0.436 62.559 62.100 0.039 0.000 1.074 174 T CB -0.586 68.305 68.868 0.038 0.000 0.944 174 T HN -0.056 nan 8.240 nan 0.000 0.516 175 N N 1.830 120.569 118.700 0.066 0.000 2.697 175 N HA 0.292 5.034 4.740 0.003 0.000 0.253 175 N C -3.234 172.329 175.510 0.088 0.000 1.604 175 N CA -1.598 51.504 53.050 0.086 0.000 0.772 175 N CB 1.316 39.870 38.487 0.112 0.000 1.267 175 N HN 0.091 nan 8.380 nan 0.000 0.510 176 P HA 0.126 nan 4.420 nan 0.000 0.260 176 P C -0.317 176.998 177.300 0.025 0.000 1.651 176 P CA -0.143 62.980 63.100 0.039 0.000 1.139 176 P CB 0.395 32.113 31.700 0.030 0.000 1.756 177 V N 6.982 126.912 119.914 0.028 0.000 2.446 177 V HA 0.105 4.227 4.120 0.003 0.000 0.276 177 V C -1.471 174.559 176.094 -0.108 0.000 1.030 177 V CA -0.935 61.336 62.300 -0.050 0.000 1.033 177 V CB 0.111 31.967 31.823 0.055 0.000 0.993 177 V HN 0.459 nan 8.190 nan 0.000 0.477 178 P HA 0.282 nan 4.420 nan 0.000 0.279 178 P C -0.840 176.483 177.300 0.038 0.000 1.276 178 P CA -0.764 62.299 63.100 -0.061 0.000 0.801 178 P CB 0.713 32.407 31.700 -0.011 0.000 1.127 179 F N 1.581 121.555 119.950 0.040 0.000 2.368 179 F HA 0.320 4.849 4.527 0.003 0.000 0.362 179 F C -0.898 175.008 175.800 0.177 0.000 1.137 179 F CA -0.557 57.511 58.000 0.114 0.000 1.161 179 F CB -0.227 38.836 39.000 0.106 0.000 1.265 179 F HN 0.145 nan 8.300 nan 0.000 0.530 180 Y N 8.561 128.689 120.300 -0.287 0.000 2.919 180 Y HA 0.410 4.961 4.550 0.003 0.000 0.341 180 Y C -2.262 173.536 175.900 -0.170 0.000 1.045 180 Y CA -3.086 54.942 58.100 -0.121 0.000 1.218 180 Y CB 0.470 38.968 38.460 0.063 0.000 1.137 180 Y HN 0.387 nan 8.280 nan 0.000 0.577 181 P HA 0.092 nan 4.420 nan 0.000 0.277 181 P C -1.452 175.827 177.300 -0.035 0.000 1.354 181 P CA 0.417 63.392 63.100 -0.208 0.000 0.891 181 P CB 0.118 31.762 31.700 -0.093 0.000 1.058 182 Y N 2.789 123.026 120.300 -0.105 0.000 2.482 182 Y HA 0.312 4.864 4.550 0.003 0.000 0.334 182 Y C -1.229 174.657 175.900 -0.023 0.000 1.091 182 Y CA -1.030 57.056 58.100 -0.023 0.000 1.027 182 Y CB 1.836 40.356 38.460 0.100 0.000 1.306 182 Y HN 0.003 nan 8.280 nan 0.000 0.446 183 V N 5.617 125.303 119.914 -0.380 0.000 2.368 183 V HA 0.164 4.286 4.120 0.003 0.000 0.266 183 V C 0.767 176.811 176.094 -0.083 0.000 1.045 183 V CA 0.667 62.850 62.300 -0.195 0.000 0.899 183 V CB 0.755 32.457 31.823 -0.202 0.000 1.006 183 V HN 0.991 nan 8.190 nan 0.000 0.470 184 T N 0.429 115.053 114.554 0.116 0.000 3.040 184 T HA 0.092 4.444 4.350 0.003 0.000 0.252 184 T C 0.760 175.495 174.700 0.059 0.000 1.064 184 T CA 0.142 62.348 62.100 0.176 0.000 1.110 184 T CB 0.065 69.043 68.868 0.185 0.000 0.921 184 T HN 0.457 nan 8.240 nan 0.000 0.480 185 N N 2.090 120.796 118.700 0.010 0.000 2.576 185 N HA 0.334 5.076 4.740 0.003 0.000 0.269 185 N C -2.489 172.989 175.510 -0.053 0.000 1.058 185 N CA -2.434 50.599 53.050 -0.028 0.000 0.860 185 N CB 2.210 40.677 38.487 -0.034 0.000 1.249 185 N HN -0.077 nan 8.380 nan 0.000 0.525 186 P HA -0.048 nan 4.420 nan 0.000 0.234 186 P C 0.288 177.539 177.300 -0.081 0.000 1.162 186 P CA 0.777 63.839 63.100 -0.063 0.000 0.759 186 P CB 0.500 32.170 31.700 -0.049 0.000 0.813 187 N N -0.046 118.600 118.700 -0.089 0.000 2.392 187 N HA 0.088 4.830 4.740 0.003 0.000 0.177 187 N C 0.789 176.211 175.510 -0.146 0.000 1.066 187 N CA 0.441 53.424 53.050 -0.111 0.000 0.895 187 N CB 0.449 38.871 38.487 -0.107 0.000 0.988 187 N HN 0.310 nan 8.380 nan 0.000 0.457 188 L N -2.928 118.211 121.223 -0.139 0.000 2.787 188 L HA 0.488 4.830 4.340 0.003 0.000 0.260 188 L C -1.620 175.207 176.870 -0.073 0.000 0.921 188 L CA -0.828 53.916 54.840 -0.160 0.000 0.984 188 L CB 1.308 43.092 42.059 -0.459 0.000 1.519 188 L HN -0.426 nan 8.230 nan 0.000 0.452 189 V N 3.711 123.642 119.914 0.028 0.000 2.513 189 V HA 0.613 4.735 4.120 0.003 0.000 0.299 189 V C -0.527 175.623 176.094 0.094 0.000 1.035 189 V CA -0.482 61.817 62.300 -0.002 0.000 0.889 189 V CB 1.969 33.762 31.823 -0.051 0.000 0.988 189 V HN 0.673 nan 8.190 nan 0.000 0.440 190 L N 5.326 126.546 121.223 -0.004 0.000 2.333 190 L HA 0.666 5.008 4.340 0.003 0.000 0.280 190 L C -1.036 175.713 176.870 -0.201 0.000 1.004 190 L CA 0.113 54.968 54.840 0.026 0.000 0.820 190 L CB 1.224 43.355 42.059 0.120 0.000 1.247 190 L HN 0.442 nan 8.230 nan 0.000 0.416 191 F N 4.242 124.086 119.950 -0.177 0.000 2.399 191 F HA 0.653 5.182 4.527 0.003 0.000 0.334 191 F C 0.352 175.830 175.800 -0.537 0.000 1.097 191 F CA -0.307 57.484 58.000 -0.348 0.000 1.076 191 F CB 1.361 40.042 39.000 -0.532 0.000 1.162 191 F HN 0.300 nan 8.300 nan 0.000 0.495 192 R N 2.940 123.247 120.500 -0.322 0.000 2.514 192 R HA 0.413 4.755 4.340 0.003 0.000 0.296 192 R C -1.920 174.128 176.300 -0.420 0.000 1.012 192 R CA -0.763 55.059 56.100 -0.464 0.000 0.897 192 R CB 1.561 31.687 30.300 -0.290 0.000 1.184 192 R HN 0.334 nan 8.270 nan 0.000 0.440 193 F N 2.923 122.701 119.950 -0.287 0.000 2.385 193 F HA 0.325 4.855 4.527 0.004 0.000 0.360 193 F C 1.362 177.132 175.800 -0.049 0.000 1.122 193 F CA -0.838 57.075 58.000 -0.145 0.000 1.090 193 F CB 0.862 39.683 39.000 -0.298 0.000 1.150 193 F HN 0.474 nan 8.300 nan 0.000 0.472 194 H N 1.719 121.022 119.070 0.388 0.000 2.575 194 H HA 0.305 4.863 4.556 0.003 0.000 0.267 194 H C 1.351 176.753 175.328 0.123 0.000 0.966 194 H CA 0.666 56.883 56.048 0.282 0.000 1.165 194 H CB 0.469 30.402 29.762 0.286 0.000 1.433 194 H HN 0.805 nan 8.280 nan 0.000 0.544 195 G N 1.195 110.099 108.800 0.172 0.000 2.795 195 G HA2 -0.270 3.692 3.960 0.003 0.000 0.664 195 G HA3 -0.270 3.692 3.960 0.003 0.000 0.664 195 G C 0.137 174.659 174.900 -0.631 0.000 1.381 195 G CA -0.449 44.441 45.100 -0.349 0.000 0.853 195 G HN 0.408 nan 8.290 nan 0.000 0.545 196 R N -0.069 119.603 120.500 -1.380 0.000 2.577 196 R HA 0.170 4.512 4.340 0.003 0.000 0.344 196 R C 0.485 176.347 176.300 -0.730 0.000 1.037 196 R CA -0.452 55.038 56.100 -1.017 0.000 1.102 196 R CB 0.294 30.023 30.300 -0.950 0.000 1.313 196 R HN 0.391 nan 8.270 nan 0.000 0.561 197 N N 0.998 119.375 118.700 -0.537 0.000 2.402 197 N HA 0.088 4.831 4.740 0.003 0.000 0.252 197 N C 0.661 176.091 175.510 -0.133 0.000 1.118 197 N CA -0.096 52.850 53.050 -0.174 0.000 0.945 197 N CB 1.475 39.988 38.487 0.043 0.000 1.147 197 N HN 0.180 nan 8.380 nan 0.000 0.495 198 A N 3.615 126.374 122.820 -0.101 0.000 2.070 198 A HA 0.067 4.389 4.320 0.003 0.000 0.220 198 A C 1.101 178.753 177.584 0.114 0.000 1.159 198 A CA 0.835 52.852 52.037 -0.033 0.000 0.656 198 A CB -0.620 18.363 19.000 -0.028 0.000 0.800 198 A HN 0.762 nan 8.150 nan 0.000 0.453 199 A N -0.167 122.717 122.820 0.105 0.000 2.553 199 A HA 0.407 4.729 4.320 0.003 0.000 0.258 199 A C 1.524 179.216 177.584 0.181 0.000 1.069 199 A CA 0.622 52.734 52.037 0.125 0.000 0.767 199 A CB -1.213 17.846 19.000 0.099 0.000 0.997 199 A HN 2.088 nan 8.150 nan 0.000 0.512 200 G N 1.470 110.362 108.800 0.153 0.000 2.246 200 G HA2 -0.244 3.718 3.960 0.003 0.000 0.273 200 G HA3 -0.244 3.718 3.960 0.003 0.000 0.273 200 G C 0.144 175.136 174.900 0.155 0.000 1.055 200 G CA 0.369 45.545 45.100 0.127 0.000 0.851 200 G HN 0.936 nan 8.290 nan 0.000 0.500 211 K N 0.820 121.262 120.400 0.069 0.000 2.217 211 K HA 0.028 4.350 4.320 0.003 0.000 0.202 211 K C 1.700 178.349 176.600 0.081 0.000 1.051 211 K CA 1.509 57.843 56.287 0.078 0.000 0.952 211 K CB -0.917 31.617 32.500 0.057 0.000 0.736 211 K HN 0.315 nan 8.250 nan 0.000 0.453 212 R N 1.259 121.802 120.500 0.073 0.000 2.978 212 R HA 0.301 4.644 4.340 0.003 0.000 0.298 212 R C 0.246 176.596 176.300 0.083 0.000 1.296 212 R CA 0.377 56.518 56.100 0.068 0.000 1.181 212 R CB -1.148 29.183 30.300 0.051 0.000 1.348 212 R HN 0.309 nan 8.270 nan 0.000 0.585 213 T N 1.396 116.017 114.554 0.112 0.000 2.864 213 T HA 0.517 4.869 4.350 0.003 0.000 0.310 213 T C -0.485 174.302 174.700 0.146 0.000 1.040 213 T CA -0.289 61.891 62.100 0.132 0.000 0.977 213 T CB 0.600 69.572 68.868 0.173 0.000 0.976 213 T HN 0.351 nan 8.240 nan 0.000 0.459 214 L N 3.712 125.010 121.223 0.125 0.000 2.307 214 L HA 0.610 4.952 4.340 0.003 0.000 0.282 214 L C -0.943 176.029 176.870 0.171 0.000 1.051 214 L CA -1.013 53.901 54.840 0.124 0.000 0.804 214 L CB 0.986 43.090 42.059 0.076 0.000 1.197 214 L HN 0.592 nan 8.230 nan 0.000 0.431 215 Y N 1.960 122.255 120.300 -0.008 0.000 2.361 215 Y HA 0.298 4.850 4.550 0.003 0.000 0.328 215 Y C -0.853 174.992 175.900 -0.093 0.000 1.044 215 Y CA -0.837 57.207 58.100 -0.093 0.000 1.085 215 Y CB 1.332 39.659 38.460 -0.222 0.000 1.194 215 Y HN 0.574 nan 8.280 nan 0.000 0.438 216 H N 5.411 124.122 119.070 -0.599 0.000 2.581 216 H HA 0.390 4.947 4.556 0.003 0.000 0.308 216 H C -1.334 173.665 175.328 -0.548 0.000 1.040 216 H CA -0.448 55.367 56.048 -0.388 0.000 1.231 216 H CB 0.367 29.986 29.762 -0.237 0.000 1.396 216 H HN 0.611 nan 8.280 nan 0.000 0.467 217 Y N 3.645 123.735 120.300 -0.350 0.000 2.610 217 Y HA -0.063 4.489 4.550 0.003 0.000 0.332 217 Y C 0.949 176.755 175.900 -0.158 0.000 1.201 217 Y CA 0.335 58.337 58.100 -0.164 0.000 1.465 217 Y CB 0.163 38.607 38.460 -0.026 0.000 1.283 217 Y HN 0.792 nan 8.280 nan 0.000 0.563 218 N N -0.886 117.884 118.700 0.117 0.000 2.448 218 N HA 0.205 4.947 4.740 0.003 0.000 0.274 218 N C 0.636 176.173 175.510 0.045 0.000 1.239 218 N CA -0.300 52.798 53.050 0.079 0.000 0.982 218 N CB -0.010 38.506 38.487 0.049 0.000 1.199 218 N HN 0.482 nan 8.380 nan 0.000 0.576 219 T N -0.955 113.614 114.554 0.025 0.000 2.746 219 T HA -0.199 4.153 4.350 0.003 0.000 0.267 219 T C 1.485 176.175 174.700 -0.017 0.000 1.039 219 T CA 1.727 63.826 62.100 -0.002 0.000 1.142 219 T CB -0.335 68.531 68.868 -0.002 0.000 0.866 219 T HN 0.584 nan 8.240 nan 0.000 0.444 220 Q N 1.206 121.000 119.800 -0.009 0.000 2.079 220 Q HA -0.082 4.260 4.340 0.003 0.000 0.200 220 Q C 2.077 178.050 176.000 -0.045 0.000 0.974 220 Q CA 1.613 57.403 55.803 -0.023 0.000 0.840 220 Q CB -0.196 28.535 28.738 -0.011 0.000 0.898 220 Q HN 0.625 nan 8.270 nan 0.000 0.430 221 E N -0.396 119.792 120.200 -0.021 0.000 2.072 221 E HA -0.142 4.210 4.350 0.003 0.000 0.191 221 E C 1.796 178.275 176.600 -0.201 0.000 0.985 221 E CA 1.050 57.412 56.400 -0.063 0.000 0.801 221 E CB -0.089 29.690 29.700 0.131 0.000 0.750 221 E HN 0.340 nan 8.360 nan 0.000 0.452 222 I N 1.232 121.713 120.570 -0.148 0.000 2.335 222 I HA -0.237 3.935 4.170 0.003 0.000 0.251 222 I C 2.397 178.419 176.117 -0.157 0.000 1.129 222 I CA 1.084 62.277 61.300 -0.179 0.000 1.402 222 I CB -1.324 36.621 38.000 -0.093 0.000 1.069 222 I HN 0.047 nan 8.210 nan 0.000 0.424 223 A N 0.615 123.366 122.820 -0.115 0.000 1.898 223 A HA -0.180 4.142 4.320 0.003 0.000 0.216 223 A C 2.028 179.542 177.584 -0.116 0.000 1.181 223 A CA 1.625 53.607 52.037 -0.092 0.000 0.620 223 A CB -0.485 18.478 19.000 -0.062 0.000 0.819 223 A HN 0.332 nan 8.150 nan 0.000 0.442 224 D N 0.299 120.611 120.400 -0.147 0.000 2.084 224 D HA -0.123 4.519 4.640 0.003 0.000 0.194 224 D C 1.951 178.117 176.300 -0.223 0.000 0.990 224 D CA 1.278 55.179 54.000 -0.165 0.000 0.826 224 D CB -0.404 40.282 40.800 -0.191 0.000 0.971 224 D HN 0.441 nan 8.370 nan 0.000 0.453 225 L N 0.760 121.763 121.223 -0.366 0.000 2.201 225 L HA -0.113 4.229 4.340 0.003 0.000 0.212 225 L C 2.511 179.211 176.870 -0.283 0.000 1.105 225 L CA 0.641 55.191 54.840 -0.484 0.000 0.775 225 L CB -0.245 41.240 42.059 -0.956 0.000 0.913 225 L HN -0.089 nan 8.230 nan 0.000 0.440 226 S N -0.519 115.062 115.700 -0.198 0.000 2.368 226 S HA -0.161 4.311 4.470 0.003 0.000 0.224 226 S C 1.845 176.402 174.600 -0.071 0.000 1.029 226 S CA 0.962 59.095 58.200 -0.113 0.000 0.988 226 S CB -0.117 63.038 63.200 -0.074 0.000 0.838 226 S HN 0.420 nan 8.310 nan 0.000 0.462 227 E N 1.159 121.325 120.200 -0.057 0.000 2.070 227 E HA -0.193 4.160 4.350 0.003 0.000 0.197 227 E C 2.314 178.931 176.600 0.027 0.000 1.004 227 E CA 1.220 57.612 56.400 -0.013 0.000 0.805 227 E CB -0.235 29.459 29.700 -0.010 0.000 0.744 227 E HN 0.515 nan 8.360 nan 0.000 0.451 228 A N 0.628 123.481 122.820 0.055 0.000 1.898 228 A HA -0.109 4.213 4.320 0.003 0.000 0.216 228 A C 2.458 180.133 177.584 0.151 0.000 1.181 228 A CA 0.928 53.077 52.037 0.187 0.000 0.620 228 A CB -0.524 18.742 19.000 0.444 0.000 0.819 228 A HN 0.120 nan 8.150 nan 0.000 0.442 229 V N 0.096 119.950 119.914 -0.101 0.000 2.287 229 V HA -0.271 3.851 4.120 0.003 0.000 0.248 229 V C 2.592 178.712 176.094 0.044 0.000 1.053 229 V CA 2.066 64.247 62.300 -0.198 0.000 1.027 229 V CB -0.680 30.946 31.823 -0.329 0.000 0.646 229 V HN 0.580 nan 8.190 nan 0.000 0.447 230 L N -0.274 120.965 121.223 0.026 0.000 2.017 230 L HA -0.139 4.203 4.340 0.003 0.000 0.208 230 L C 1.952 178.864 176.870 0.069 0.000 1.073 230 L CA 1.267 56.133 54.840 0.045 0.000 0.745 230 L CB -0.471 41.600 42.059 0.019 0.000 0.894 230 L HN 0.201 nan 8.230 nan 0.000 0.432 234 Q N 1.066 120.944 119.800 0.131 0.000 2.224 234 Q HA 0.059 4.401 4.340 0.003 0.000 0.203 234 Q C 0.787 176.867 176.000 0.134 0.000 0.970 234 Q CA 1.546 57.398 55.803 0.082 0.000 0.865 234 Q CB -0.161 28.593 28.738 0.027 0.000 0.922 234 Q HN 0.752 nan 8.270 nan 0.000 0.445 235 E N -0.879 119.395 120.200 0.124 0.000 2.603 235 E HA 0.375 4.727 4.350 0.003 0.000 0.211 235 E C -0.713 175.913 176.600 0.045 0.000 0.995 235 E CA -0.291 56.151 56.400 0.070 0.000 0.990 235 E CB 1.395 31.085 29.700 -0.017 0.000 1.036 235 E HN 0.101 nan 8.360 nan 0.000 0.475 236 A N 0.296 123.152 122.820 0.060 0.000 2.488 236 A HA 0.286 4.608 4.320 0.003 0.000 0.298 236 A C 0.610 178.023 177.584 -0.285 0.000 1.044 236 A CA -0.726 51.272 52.037 -0.065 0.000 0.693 236 A CB 1.560 20.545 19.000 -0.024 0.000 1.272 236 A HN -0.096 nan 8.150 nan 0.000 0.402 237 K N 0.478 120.656 120.400 -0.370 0.000 2.063 237 K HA -0.034 4.288 4.320 0.003 0.000 0.208 237 K C 0.495 176.942 176.600 -0.255 0.000 1.048 237 K CA 2.096 58.086 56.287 -0.495 0.000 0.928 237 K CB -0.194 32.166 32.500 -0.233 0.000 0.713 237 K HN 0.789 nan 8.250 nan 0.000 0.442 238 E N -0.856 119.289 120.200 -0.091 0.000 2.275 238 E HA 0.410 4.762 4.350 0.003 0.000 0.270 238 E C -1.672 175.034 176.600 0.176 0.000 0.882 238 E CA -0.507 55.934 56.400 0.068 0.000 0.758 238 E CB 2.561 32.337 29.700 0.127 0.000 1.195 238 E HN -0.070 nan 8.360 nan 0.000 0.419 239 V N 1.543 121.582 119.914 0.207 0.000 2.495 239 V HA 0.653 4.775 4.120 0.003 0.000 0.298 239 V C 0.246 176.421 176.094 0.135 0.000 1.031 239 V CA -0.762 61.676 62.300 0.231 0.000 0.871 239 V CB 1.820 33.771 31.823 0.213 0.000 0.988 239 V HN 0.753 nan 8.190 nan 0.000 0.432 240 G N 2.885 111.742 108.800 0.095 0.000 2.416 240 G HA2 0.625 4.587 3.960 0.003 0.000 0.324 240 G HA3 0.625 4.587 3.960 0.003 0.000 0.324 240 G C -1.196 173.627 174.900 -0.127 0.000 1.194 240 G CA -0.481 44.418 45.100 -0.336 0.000 0.922 240 G HN 0.554 nan 8.290 nan 0.000 0.467 241 V N 4.179 123.980 119.914 -0.188 0.000 2.407 241 V HA 0.389 4.511 4.120 0.003 0.000 0.291 241 V C -0.652 175.285 176.094 -0.261 0.000 1.018 241 V CA -0.862 61.288 62.300 -0.250 0.000 0.842 241 V CB 1.472 33.167 31.823 -0.214 0.000 0.996 241 V HN 0.562 nan 8.190 nan 0.000 0.426 242 I N 5.058 125.401 120.570 -0.378 0.000 2.355 242 I HA 0.428 4.601 4.170 0.003 0.000 0.288 242 I C -0.425 175.522 176.117 -0.283 0.000 0.999 242 I CA -0.708 60.466 61.300 -0.210 0.000 1.163 242 I CB 1.294 39.205 38.000 -0.147 0.000 1.316 242 I HN 0.407 nan 8.210 nan 0.000 0.454 243 F N 5.483 125.431 119.950 -0.004 0.000 2.413 243 F HA 0.205 4.734 4.527 0.003 0.000 0.359 243 F C 1.335 177.209 175.800 0.124 0.000 1.122 243 F CA 0.018 58.097 58.000 0.132 0.000 1.160 243 F CB 0.373 39.483 39.000 0.184 0.000 1.146 243 F HN 0.461 nan 8.300 nan 0.000 0.514 244 N N 2.349 121.197 118.700 0.246 0.000 2.235 244 N HA -0.018 4.724 4.740 0.003 0.000 0.231 244 N C -0.384 175.315 175.510 0.315 0.000 1.177 244 N CA -0.307 52.880 53.050 0.230 0.000 0.874 244 N CB -0.038 38.536 38.487 0.145 0.000 1.097 244 N HN 0.479 nan 8.380 nan 0.000 0.518 245 N N -0.245 118.671 118.700 0.361 0.000 2.444 245 N HA 0.032 4.774 4.740 0.003 0.000 0.255 245 N C -0.447 175.212 175.510 0.249 0.000 1.255 245 N CA -0.058 53.184 53.050 0.320 0.000 0.933 245 N CB 0.326 39.001 38.487 0.313 0.000 1.143 245 N HN -0.040 nan 8.380 nan 0.000 0.453 246 N N -0.283 118.544 118.700 0.212 0.000 2.513 246 N HA 0.112 4.854 4.740 0.003 0.000 0.274 246 N C -0.425 175.164 175.510 0.131 0.000 1.189 246 N CA 0.122 53.273 53.050 0.168 0.000 0.975 246 N CB 0.395 38.978 38.487 0.160 0.000 1.157 246 N HN 0.722 nan 8.380 nan 0.000 0.465 247 S N -0.809 114.955 115.700 0.106 0.000 2.994 247 S HA -0.122 4.350 4.470 0.003 0.000 0.848 247 S C 1.323 175.979 174.600 0.094 0.000 0.929 247 S CA 0.343 58.594 58.200 0.085 0.000 1.388 247 S CB -0.868 62.376 63.200 0.074 0.000 1.001 247 S HN 0.827 nan 8.310 nan 0.000 0.347 248 G N 4.154 113.002 108.800 0.079 0.000 2.450 248 G HA2 -0.050 3.912 3.960 0.003 0.000 0.220 248 G HA3 -0.050 3.912 3.960 0.003 0.000 0.220 248 G C 1.582 176.527 174.900 0.075 0.000 1.130 248 G CA 1.080 46.232 45.100 0.086 0.000 0.760 248 G HN 1.513 nan 8.290 nan 0.000 0.557 249 G N 0.567 109.403 108.800 0.060 0.000 2.422 249 G HA2 -0.179 3.784 3.960 0.003 0.000 0.218 249 G HA3 -0.179 3.784 3.960 0.003 0.000 0.218 249 G C 1.479 176.415 174.900 0.060 0.000 1.146 249 G CA 1.251 46.380 45.100 0.048 0.000 0.769 249 G HN 0.353 nan 8.290 nan 0.000 0.547 250 D N 0.899 121.352 120.400 0.089 0.000 2.103 250 D HA 0.002 4.644 4.640 0.003 0.000 0.199 250 D C 2.892 179.192 176.300 -0.000 0.000 0.978 250 D CA 1.123 55.186 54.000 0.106 0.000 0.829 250 D CB -0.362 40.525 40.800 0.144 0.000 0.981 250 D HN 0.283 nan 8.370 nan 0.000 0.464 251 A N 1.416 124.274 122.820 0.064 0.000 1.883 251 A HA -0.104 4.218 4.320 0.003 0.000 0.217 251 A C 2.336 179.859 177.584 -0.102 0.000 1.186 251 A CA 2.392 54.474 52.037 0.075 0.000 0.624 251 A CB -0.735 18.386 19.000 0.202 0.000 0.822 251 A HN 0.242 nan 8.150 nan 0.000 0.444 252 A N -0.653 122.146 122.820 -0.035 0.000 1.969 252 A HA -0.103 4.219 4.320 0.003 0.000 0.218 252 A C 1.953 179.448 177.584 -0.147 0.000 1.169 252 A CA 2.061 54.055 52.037 -0.071 0.000 0.635 252 A CB -0.408 18.589 19.000 -0.005 0.000 0.810 252 A HN 0.591 nan 8.150 nan 0.000 0.445 253 E N 0.609 120.734 120.200 -0.124 0.000 2.028 253 E HA -0.144 4.208 4.350 0.003 0.000 0.191 253 E C 1.775 178.229 176.600 -0.242 0.000 0.988 253 E CA 1.790 58.119 56.400 -0.119 0.000 0.799 253 E CB -0.424 29.283 29.700 0.011 0.000 0.755 253 E HN 0.751 nan 8.360 nan 0.000 0.447 254 N N -0.182 118.291 118.700 -0.379 0.000 2.104 254 N HA -0.210 4.532 4.740 0.003 0.000 0.190 254 N C 1.793 176.797 175.510 -0.844 0.000 1.024 254 N CA 1.010 53.734 53.050 -0.544 0.000 0.853 254 N CB -0.231 37.969 38.487 -0.479 0.000 1.008 254 N HN 0.242 nan 8.380 nan 0.000 0.424 255 A N 0.922 123.088 122.820 -1.089 0.000 1.902 255 A HA -0.087 4.235 4.320 0.003 0.000 0.217 255 A C 1.980 179.381 177.584 -0.305 0.000 1.181 255 A CA 1.093 52.652 52.037 -0.796 0.000 0.623 255 A CB -0.468 18.266 19.000 -0.443 0.000 0.818 255 A HN 0.100 nan 8.150 nan 0.000 0.443 256 L N -0.024 121.050 121.223 -0.248 0.000 2.201 256 L HA -0.053 4.289 4.340 0.003 0.000 0.212 256 L C 1.677 178.472 176.870 -0.124 0.000 1.105 256 L CA 1.074 55.824 54.840 -0.150 0.000 0.775 256 L CB -0.955 41.026 42.059 -0.131 0.000 0.913 256 L HN 0.474 nan 8.230 nan 0.000 0.440 260 K N 0.374 120.757 120.400 -0.030 0.000 2.062 260 K HA 0.091 4.414 4.320 0.003 0.000 0.205 260 K C 1.665 178.254 176.600 -0.018 0.000 1.051 260 K CA 1.496 57.767 56.287 -0.026 0.000 0.941 260 K CB -0.902 31.578 32.500 -0.033 0.000 0.719 260 K HN 0.117 nan 8.250 nan 0.000 0.440 261 V N 1.314 121.216 119.914 -0.020 0.000 2.407 261 V HA -0.127 3.995 4.120 0.003 0.000 0.248 261 V C 2.063 178.152 176.094 -0.009 0.000 1.055 261 V CA 1.526 63.815 62.300 -0.018 0.000 1.049 261 V CB -0.395 31.412 31.823 -0.026 0.000 0.662 261 V HN 0.517 nan 8.190 nan 0.000 0.455 262 L N 0.931 122.154 121.223 -0.001 0.000 2.728 262 L HA 0.251 4.593 4.340 0.003 0.000 0.235 262 L C 0.370 177.250 176.870 0.017 0.000 1.197 262 L CA -0.340 54.506 54.840 0.010 0.000 0.992 262 L CB -1.107 40.963 42.059 0.018 0.000 1.263 262 L HN 0.462 nan 8.230 nan 0.000 0.484 263 N N 1.000 119.704 118.700 0.007 0.000 2.903 263 N HA -0.235 4.507 4.740 0.003 0.000 0.296 263 N C -0.633 174.885 175.510 0.014 0.000 1.037 263 N CA 0.891 53.945 53.050 0.006 0.000 0.841 263 N CB -1.339 37.151 38.487 0.005 0.000 0.958 263 N HN 0.422 nan 8.380 nan 0.000 0.605 264 L N 0.438 121.666 121.223 0.008 0.000 2.276 264 L HA 0.275 4.617 4.340 0.003 0.000 0.286 264 L C 1.009 177.872 176.870 -0.012 0.000 1.061 264 L CA -0.584 54.261 54.840 0.008 0.000 0.807 264 L CB 0.978 43.042 42.059 0.010 0.000 1.177 264 L HN 0.772 nan 8.230 nan 0.000 0.429 265 S N 0.000 115.686 115.700 -0.023 0.000 2.498 265 S HA 0.000 4.472 4.470 0.003 0.000 0.327 265 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 265 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 265 S HN 0.000 nan 8.310 nan 0.000 0.517