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 2gd1_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 1 V N 3.172 123.064 119.914 -0.037 0.000 2.655 1 V HA 0.304 4.403 4.120 -0.036 0.000 0.300 1 V C -0.170 175.895 176.094 -0.048 0.000 1.044 1 V CA 0.183 62.458 62.300 -0.042 0.000 1.095 1 V CB 0.769 32.562 31.823 -0.049 0.000 0.952 1 V HN 0.392 nan 8.190 nan 0.000 0.485 2 K N 5.316 125.690 120.400 -0.043 0.000 2.227 2 K HA 0.560 4.858 4.320 -0.036 0.000 0.280 2 K C -1.020 175.533 176.600 -0.078 0.000 1.041 2 K CA -0.463 55.798 56.287 -0.044 0.000 0.905 2 K CB 1.757 34.247 32.500 -0.017 0.000 1.068 2 K HN 0.553 nan 8.250 nan 0.000 0.470 3 V N 1.558 121.419 119.914 -0.089 0.000 2.628 3 V HA 0.557 4.656 4.120 -0.036 0.000 0.306 3 V C 0.295 176.301 176.094 -0.147 0.000 1.045 3 V CA -0.902 61.312 62.300 -0.144 0.000 0.905 3 V CB 1.962 33.710 31.823 -0.124 0.000 0.997 3 V HN 0.931 nan 8.190 nan 0.000 0.436 4 G N 3.393 112.001 108.800 -0.319 0.000 2.495 4 G HA2 0.782 4.721 3.960 -0.036 0.000 0.318 4 G HA3 0.782 4.721 3.960 -0.036 0.000 0.318 4 G C -1.175 173.506 174.900 -0.365 0.000 1.257 4 G CA -0.588 44.276 45.100 -0.393 0.000 0.962 4 G HN 0.596 nan 8.290 nan 0.000 0.483 5 I N 1.374 121.906 120.570 -0.063 0.000 2.406 5 I HA 0.249 4.397 4.170 -0.036 0.000 0.290 5 I C -0.666 175.573 176.117 0.203 0.000 0.999 5 I CA -0.990 60.343 61.300 0.055 0.000 1.124 5 I CB 2.272 40.397 38.000 0.209 0.000 1.289 5 I HN 0.308 nan 8.210 nan 0.000 0.441 6 N N 4.504 123.320 118.700 0.194 0.000 2.457 6 N HA 0.580 5.299 4.740 -0.036 0.000 0.250 6 N C -0.282 175.410 175.510 0.304 0.000 0.982 6 N CA 0.364 53.623 53.050 0.348 0.000 0.941 6 N CB 1.189 39.958 38.487 0.469 0.000 1.120 6 N HN 0.891 nan 8.380 nan 0.000 0.505 7 G N 2.654 111.633 108.800 0.298 0.000 3.322 7 G HA2 -0.193 3.745 3.960 -0.036 0.000 0.686 7 G HA3 -0.193 3.745 3.960 -0.036 0.000 0.686 7 G C -0.787 174.309 174.900 0.327 0.000 1.015 7 G CA -0.761 44.498 45.100 0.264 0.000 0.826 7 G HN 0.468 nan 8.290 nan 0.000 0.538 8 F N 3.868 123.869 119.950 0.087 0.000 2.942 8 F HA 0.525 5.032 4.527 -0.034 0.000 0.324 8 F C 1.272 177.103 175.800 0.051 0.000 1.265 8 F CA -0.275 57.759 58.000 0.056 0.000 1.255 8 F CB 0.167 39.178 39.000 0.018 0.000 1.048 8 F HN 0.734 nan 8.300 nan 0.000 0.512 9 G N 0.640 109.482 108.800 0.070 0.000 2.582 9 G HA2 0.141 4.079 3.960 -0.036 0.000 0.232 9 G HA3 0.141 4.079 3.960 -0.036 0.000 0.232 9 G C 1.216 176.074 174.900 -0.070 0.000 1.458 9 G CA -0.466 44.641 45.100 0.012 0.000 1.062 9 G HN 0.262 nan 8.290 nan 0.000 0.566 10 R N -1.005 119.485 120.500 -0.017 0.000 2.094 10 R HA -0.108 4.210 4.340 -0.036 0.000 0.239 10 R C 2.553 178.841 176.300 -0.019 0.000 1.137 10 R CA 1.597 57.690 56.100 -0.012 0.000 0.943 10 R CB -0.553 29.782 30.300 0.057 0.000 0.850 10 R HN 0.462 nan 8.270 nan 0.000 0.433 11 I N 0.043 120.635 120.570 0.037 0.000 2.179 11 I HA -0.178 3.970 4.170 -0.036 0.000 0.242 11 I C 2.649 178.784 176.117 0.029 0.000 1.088 11 I CA 1.498 62.842 61.300 0.073 0.000 1.357 11 I CB -0.766 37.321 38.000 0.144 0.000 1.051 11 I HN 0.333 nan 8.210 nan 0.000 0.409 12 G N 0.864 109.681 108.800 0.027 0.000 2.446 12 G HA2 -0.234 3.704 3.960 -0.036 0.000 0.217 12 G HA3 -0.234 3.704 3.960 -0.036 0.000 0.217 12 G C 1.808 176.591 174.900 -0.196 0.000 1.168 12 G CA 0.541 45.678 45.100 0.062 0.000 0.771 12 G HN 0.304 nan 8.290 nan 0.000 0.551 13 R N 0.181 120.355 120.500 -0.543 0.000 2.092 13 R HA -0.023 4.296 4.340 -0.036 0.000 0.231 13 R C 2.392 178.568 176.300 -0.207 0.000 1.119 13 R CA 1.091 56.781 56.100 -0.684 0.000 0.970 13 R CB -0.336 29.584 30.300 -0.634 0.000 0.864 13 R HN 0.269 nan 8.270 nan 0.000 0.440 14 N N 0.558 119.166 118.700 -0.154 0.000 2.084 14 N HA -0.122 4.597 4.740 -0.036 0.000 0.190 14 N C 1.942 177.400 175.510 -0.087 0.000 1.030 14 N CA 1.115 54.086 53.050 -0.132 0.000 0.849 14 N CB -0.344 38.077 38.487 -0.110 0.000 1.012 14 N HN 0.008 nan 8.380 nan 0.000 0.423 15 V N 1.154 121.046 119.914 -0.037 0.000 2.307 15 V HA -0.196 3.902 4.120 -0.036 0.000 0.245 15 V C 2.043 178.121 176.094 -0.028 0.000 1.045 15 V CA 1.246 63.514 62.300 -0.053 0.000 1.024 15 V CB -0.688 31.129 31.823 -0.010 0.000 0.651 15 V HN 0.126 nan 8.190 nan 0.000 0.449 16 F N 1.240 121.178 119.950 -0.021 0.000 2.065 16 F HA -0.252 4.252 4.527 -0.038 0.000 0.298 16 F C 2.627 178.414 175.800 -0.021 0.000 1.112 16 F CA 2.022 60.059 58.000 0.061 0.000 1.212 16 F CB -0.308 38.861 39.000 0.281 0.000 0.975 16 F HN -0.034 nan 8.300 nan 0.000 0.476 17 R N -0.084 120.493 120.500 0.128 0.000 2.091 17 R HA -0.182 4.136 4.340 -0.036 0.000 0.238 17 R C 2.432 178.659 176.300 -0.123 0.000 1.136 17 R CA 1.396 57.509 56.100 0.020 0.000 0.959 17 R CB -0.913 29.378 30.300 -0.016 0.000 0.856 17 R HN 0.418 nan 8.270 nan 0.000 0.437 18 A N 0.950 123.626 122.820 -0.240 0.000 1.930 18 A HA -0.070 4.228 4.320 -0.036 0.000 0.217 18 A C 2.303 179.693 177.584 -0.324 0.000 1.175 18 A CA 1.564 53.320 52.037 -0.469 0.000 0.627 18 A CB -0.512 18.033 19.000 -0.759 0.000 0.815 18 A HN 0.408 nan 8.150 nan 0.000 0.443 19 A N -0.392 122.249 122.820 -0.297 0.000 2.015 19 A HA 0.060 4.358 4.320 -0.036 0.000 0.219 19 A C 2.049 179.470 177.584 -0.272 0.000 1.163 19 A CA 1.145 53.012 52.037 -0.283 0.000 0.646 19 A CB -0.503 18.300 19.000 -0.328 0.000 0.806 19 A HN 0.474 nan 8.150 nan 0.000 0.448 20 L N -0.869 120.182 121.223 -0.287 0.000 2.131 20 L HA -0.162 4.156 4.340 -0.036 0.000 0.210 20 L C 2.234 179.036 176.870 -0.112 0.000 1.092 20 L CA 1.396 56.112 54.840 -0.206 0.000 0.759 20 L CB -0.325 41.639 42.059 -0.160 0.000 0.903 20 L HN 0.376 nan 8.230 nan 0.000 0.435 21 K N -0.628 119.719 120.400 -0.089 0.000 2.418 21 K HA -0.018 4.280 4.320 -0.036 0.000 0.195 21 K C 0.590 177.167 176.600 -0.038 0.000 1.035 21 K CA 0.041 56.307 56.287 -0.035 0.000 1.003 21 K CB 0.031 32.545 32.500 0.023 0.000 0.793 21 K HN 0.103 nan 8.250 nan 0.000 0.494 22 N N 1.050 119.707 118.700 -0.072 0.000 2.476 22 N HA 0.120 4.839 4.740 -0.036 0.000 0.257 22 N C -2.320 173.152 175.510 -0.063 0.000 0.970 22 N CA -2.145 50.871 53.050 -0.056 0.000 0.938 22 N CB 1.657 40.109 38.487 -0.059 0.000 1.144 22 N HN -0.209 nan 8.380 nan 0.000 0.500 23 P HA 0.021 nan 4.420 nan 0.000 0.221 23 P C 0.375 177.652 177.300 -0.038 0.000 1.150 23 P CA 0.802 63.879 63.100 -0.038 0.000 0.800 23 P CB 0.601 32.286 31.700 -0.024 0.000 0.787 24 D N -0.009 120.369 120.400 -0.036 0.000 2.224 24 D HA -0.019 4.599 4.640 -0.036 0.000 0.205 24 D C 1.285 177.556 176.300 -0.048 0.000 0.965 24 D CA 0.519 54.498 54.000 -0.035 0.000 0.852 24 D CB -0.187 40.596 40.800 -0.028 0.000 0.947 24 D HN 0.320 nan 8.370 nan 0.000 0.494 25 I N -1.189 119.343 120.570 -0.064 0.000 2.577 25 I HA 0.363 4.512 4.170 -0.036 0.000 0.300 25 I C -0.444 175.620 176.117 -0.088 0.000 0.990 25 I CA -0.589 60.663 61.300 -0.081 0.000 1.283 25 I CB 1.812 39.753 38.000 -0.099 0.000 1.411 25 I HN -0.307 nan 8.210 nan 0.000 0.515 26 E N 5.135 125.284 120.200 -0.085 0.000 2.448 26 E HA 0.301 4.630 4.350 -0.036 0.000 0.288 26 E C -1.779 174.782 176.600 -0.066 0.000 0.936 26 E CA -0.652 55.703 56.400 -0.076 0.000 0.809 26 E CB 1.851 31.524 29.700 -0.046 0.000 1.408 26 E HN 0.643 nan 8.360 nan 0.000 0.393 27 V N 5.149 125.012 119.914 -0.085 0.000 2.439 27 V HA 0.022 4.120 4.120 -0.036 0.000 0.271 27 V C 1.285 177.406 176.094 0.044 0.000 1.040 27 V CA 0.210 62.497 62.300 -0.023 0.000 1.002 27 V CB 0.764 32.575 31.823 -0.021 0.000 1.000 27 V HN 0.654 nan 8.190 nan 0.000 0.477 28 V N 1.956 121.898 119.914 0.045 0.000 3.661 28 V HA 0.781 4.879 4.120 -0.036 0.000 0.271 28 V C 0.594 176.744 176.094 0.094 0.000 1.315 28 V CA 0.680 63.019 62.300 0.066 0.000 1.072 28 V CB 0.055 31.910 31.823 0.053 0.000 0.830 28 V HN 0.938 nan 8.190 nan 0.000 0.443 29 A N 0.243 123.133 122.820 0.115 0.000 2.605 29 A HA 0.794 5.092 4.320 -0.036 0.000 0.294 29 A C -0.998 176.669 177.584 0.139 0.000 1.062 29 A CA 0.049 52.174 52.037 0.146 0.000 0.682 29 A CB 1.800 20.973 19.000 0.288 0.000 1.278 29 A HN 1.476 nan 8.150 nan 0.000 0.410 30 V N -0.659 119.281 119.914 0.043 0.000 2.925 30 V HA 0.906 5.005 4.120 -0.036 0.000 0.311 30 V C -0.886 175.243 176.094 0.058 0.000 1.104 30 V CA -0.861 61.427 62.300 -0.020 0.000 0.954 30 V CB 1.931 33.447 31.823 -0.513 0.000 1.022 30 V HN 1.106 nan 8.190 nan 0.000 0.427 31 N N 2.123 120.923 118.700 0.167 0.000 2.354 31 N HA 0.650 5.369 4.740 -0.036 0.000 0.287 31 N C -1.576 174.024 175.510 0.150 0.000 1.016 31 N CA -0.204 52.930 53.050 0.139 0.000 0.871 31 N CB 1.725 40.320 38.487 0.181 0.000 1.299 31 N HN 1.065 nan 8.380 nan 0.000 0.482 32 D N 3.424 123.883 120.400 0.099 0.000 2.745 32 D HA 0.103 4.722 4.640 -0.036 0.000 0.221 32 D C 0.081 176.424 176.300 0.072 0.000 1.237 32 D CA -0.411 53.657 54.000 0.113 0.000 0.781 32 D CB 1.339 42.231 40.800 0.153 0.000 1.575 32 D HN 0.260 nan 8.370 nan 0.000 0.482 33 L N 1.408 122.676 121.223 0.075 0.000 2.156 33 L HA 0.044 4.363 4.340 -0.036 0.000 0.208 33 L C 1.550 178.450 176.870 0.050 0.000 1.095 33 L CA 1.484 56.357 54.840 0.055 0.000 0.770 33 L CB -1.188 40.906 42.059 0.057 0.000 0.914 33 L HN 0.458 nan 8.230 nan 0.000 0.439 37 A N 1.799 124.635 122.820 0.026 0.000 2.024 37 A HA -0.187 4.112 4.320 -0.036 0.000 0.220 37 A C 1.651 179.261 177.584 0.043 0.000 1.164 37 A CA 1.927 53.978 52.037 0.025 0.000 0.643 37 A CB -1.076 17.925 19.000 0.002 0.000 0.806 37 A HN 0.639 nan 8.150 nan 0.000 0.451 38 N N -0.580 118.146 118.700 0.043 0.000 2.069 38 N HA -0.117 4.602 4.740 -0.036 0.000 0.191 38 N C 1.695 177.260 175.510 0.091 0.000 1.031 38 N CA 2.144 55.228 53.050 0.056 0.000 0.852 38 N CB -0.358 38.150 38.487 0.036 0.000 1.018 38 N HN 0.455 nan 8.380 nan 0.000 0.423 39 T N 0.795 115.400 114.554 0.085 0.000 2.777 39 T HA -0.009 4.319 4.350 -0.036 0.000 0.266 39 T C 1.895 176.683 174.700 0.147 0.000 1.040 39 T CA 0.678 62.845 62.100 0.112 0.000 1.141 39 T CB -0.262 68.653 68.868 0.078 0.000 0.868 39 T HN 0.130 nan 8.240 nan 0.000 0.444 40 L N 0.703 122.001 121.223 0.126 0.000 2.046 40 L HA -0.081 4.238 4.340 -0.036 0.000 0.208 40 L C 3.018 179.974 176.870 0.143 0.000 1.077 40 L CA 1.286 56.221 54.840 0.159 0.000 0.747 40 L CB -0.632 41.531 42.059 0.173 0.000 0.896 40 L HN 0.257 nan 8.230 nan 0.000 0.432 41 A N -1.039 121.850 122.820 0.114 0.000 1.968 41 A HA -0.250 4.048 4.320 -0.036 0.000 0.217 41 A C 2.046 179.697 177.584 0.112 0.000 1.169 41 A CA 1.498 53.585 52.037 0.083 0.000 0.638 41 A CB -0.674 18.362 19.000 0.060 0.000 0.812 41 A HN 0.475 nan 8.150 nan 0.000 0.446 42 H N 0.021 119.141 119.070 0.083 0.000 2.326 42 H HA 0.053 4.588 4.556 -0.035 0.000 0.301 42 H C 1.727 177.145 175.328 0.150 0.000 1.081 42 H CA 1.838 57.974 56.048 0.146 0.000 1.334 42 H CB -0.175 29.670 29.762 0.138 0.000 1.385 42 H HN 0.341 nan 8.280 nan 0.000 0.504 43 L N -0.438 120.877 121.223 0.154 0.000 2.141 43 L HA -0.120 4.198 4.340 -0.036 0.000 0.209 43 L C 2.292 179.149 176.870 -0.021 0.000 1.094 43 L CA 0.713 55.592 54.840 0.065 0.000 0.763 43 L CB -0.339 41.767 42.059 0.078 0.000 0.908 43 L HN 0.320 nan 8.230 nan 0.000 0.437 44 L N -0.202 120.999 121.223 -0.036 0.000 2.044 44 L HA -0.139 4.180 4.340 -0.036 0.000 0.205 44 L C 2.561 179.367 176.870 -0.106 0.000 1.075 44 L CA 1.770 56.557 54.840 -0.087 0.000 0.747 44 L CB -0.602 41.426 42.059 -0.050 0.000 0.903 44 L HN -0.006 nan 8.230 nan 0.000 0.435 45 K N -0.434 119.863 120.400 -0.172 0.000 1.991 45 K HA -0.128 4.170 4.320 -0.036 0.000 0.212 45 K C -0.132 176.168 176.600 -0.500 0.000 1.049 45 K CA 1.310 57.368 56.287 -0.382 0.000 0.932 45 K CB -0.377 31.803 32.500 -0.533 0.000 0.717 45 K HN 0.277 nan 8.250 nan 0.000 0.441 46 Y N 0.863 121.060 120.300 -0.173 0.000 2.342 46 Y HA 0.260 4.786 4.550 -0.040 0.000 0.338 46 Y C -0.162 175.686 175.900 -0.086 0.000 0.965 46 Y CA -1.319 56.685 58.100 -0.159 0.000 1.159 46 Y CB 1.243 39.503 38.460 -0.333 0.000 1.157 46 Y HN -0.009 nan 8.280 nan 0.000 0.486 47 D N 1.158 121.634 120.400 0.127 0.000 2.787 47 D HA 0.197 4.815 4.640 -0.036 0.000 0.246 47 D C 0.139 176.498 176.300 0.098 0.000 1.150 47 D CA -0.224 53.846 54.000 0.116 0.000 0.864 47 D CB 2.184 43.072 40.800 0.147 0.000 1.481 47 D HN 0.482 nan 8.370 nan 0.000 0.509 48 S N 1.643 117.386 115.700 0.072 0.000 2.419 48 S HA -0.088 4.360 4.470 -0.036 0.000 0.235 48 S C 1.710 176.297 174.600 -0.023 0.000 1.019 48 S CA 0.644 58.864 58.200 0.035 0.000 0.982 48 S CB 0.341 63.566 63.200 0.042 0.000 0.789 48 S HN 0.454 nan 8.310 nan 0.000 0.490 49 V N 0.333 120.197 119.914 -0.085 0.000 2.690 49 V HA 0.044 4.143 4.120 -0.036 0.000 0.240 49 V C 1.566 177.450 176.094 -0.351 0.000 1.078 49 V CA 0.805 62.935 62.300 -0.284 0.000 1.102 49 V CB -0.257 31.284 31.823 -0.472 0.000 0.800 49 V HN 0.521 nan 8.190 nan 0.000 0.479 50 H N 0.071 119.152 119.070 0.019 0.000 2.575 50 H HA 0.401 4.937 4.556 -0.032 0.000 0.267 50 H C 1.282 176.622 175.328 0.020 0.000 0.966 50 H CA 0.891 56.951 56.048 0.020 0.000 1.165 50 H CB 0.439 30.216 29.762 0.026 0.000 1.433 50 H HN 0.478 nan 8.280 nan 0.000 0.544 51 G N 1.759 110.621 108.800 0.103 0.000 2.760 51 G HA2 -0.265 3.673 3.960 -0.036 0.000 0.246 51 G HA3 -0.265 3.673 3.960 -0.036 0.000 0.246 51 G C -0.498 174.450 174.900 0.079 0.000 1.359 51 G CA -0.774 44.377 45.100 0.084 0.000 0.861 51 G HN 0.338 nan 8.290 nan 0.000 0.541 52 R N -0.511 120.021 120.500 0.053 0.000 2.449 52 R HA 0.308 4.627 4.340 -0.036 0.000 0.296 52 R C 0.776 177.045 176.300 -0.051 0.000 1.047 52 R CA -0.465 55.612 56.100 -0.038 0.000 1.018 52 R CB 0.586 30.865 30.300 -0.035 0.000 0.962 52 R HN 0.602 nan 8.270 nan 0.000 0.428 53 L N 2.515 123.678 121.223 -0.099 0.000 2.490 53 L HA -0.026 4.293 4.340 -0.036 0.000 0.274 53 L C 0.020 176.863 176.870 -0.045 0.000 1.201 53 L CA 0.421 55.237 54.840 -0.041 0.000 0.869 53 L CB 0.566 42.611 42.059 -0.023 0.000 1.123 53 L HN 0.524 nan 8.230 nan 0.000 0.484 54 D N 4.575 124.970 120.400 -0.007 0.000 2.483 54 D HA 0.596 5.214 4.640 -0.036 0.000 0.220 54 D C -0.794 175.511 176.300 0.009 0.000 1.173 54 D CA 0.522 54.521 54.000 -0.002 0.000 0.964 54 D CB 0.129 40.934 40.800 0.009 0.000 1.046 54 D HN 0.870 nan 8.370 nan 0.000 0.517 55 A N 2.768 125.589 122.820 0.002 0.000 2.592 55 A HA 0.292 4.590 4.320 -0.036 0.000 0.300 55 A C -0.975 176.614 177.584 0.009 0.000 0.994 55 A CA -0.916 51.134 52.037 0.021 0.000 0.707 55 A CB 0.847 19.881 19.000 0.057 0.000 1.273 55 A HN 0.297 nan 8.150 nan 0.000 0.413 56 E N 0.902 121.112 120.200 0.017 0.000 2.289 56 E HA 0.494 4.822 4.350 -0.036 0.000 0.278 56 E C -1.024 175.588 176.600 0.019 0.000 1.032 56 E CA -0.018 56.388 56.400 0.010 0.000 0.854 56 E CB 1.277 30.986 29.700 0.015 0.000 1.046 56 E HN 0.493 nan 8.360 nan 0.000 0.409 57 V N 3.843 123.759 119.914 0.003 0.000 2.448 57 V HA 0.365 4.464 4.120 -0.036 0.000 0.295 57 V C -0.049 176.052 176.094 0.011 0.000 1.025 57 V CA -0.499 61.806 62.300 0.007 0.000 0.859 57 V CB 1.555 33.367 31.823 -0.018 0.000 0.988 57 V HN 0.771 nan 8.190 nan 0.000 0.431 58 S N 3.468 119.179 115.700 0.018 0.000 2.685 58 S HA 0.851 5.299 4.470 -0.036 0.000 0.282 58 S C -1.079 173.532 174.600 0.018 0.000 1.159 58 S CA -0.897 57.317 58.200 0.023 0.000 0.833 58 S CB 2.113 65.326 63.200 0.023 0.000 1.151 58 S HN 0.381 nan 8.310 nan 0.000 0.485 59 V N 2.142 122.069 119.914 0.021 0.000 2.409 59 V HA 0.559 4.658 4.120 -0.036 0.000 0.291 59 V C -0.747 175.354 176.094 0.012 0.000 1.020 59 V CA -0.644 61.665 62.300 0.015 0.000 0.848 59 V CB 1.241 33.076 31.823 0.021 0.000 0.990 59 V HN 0.906 nan 8.190 nan 0.000 0.430 60 N N 3.682 122.386 118.700 0.007 0.000 2.816 60 N HA 0.536 5.255 4.740 -0.036 0.000 0.236 60 N C 0.596 176.108 175.510 0.003 0.000 1.076 60 N CA 1.178 54.232 53.050 0.007 0.000 0.902 60 N CB 1.185 39.677 38.487 0.007 0.000 1.149 60 N HN 0.991 nan 8.380 nan 0.000 0.506 61 G N 3.501 112.303 108.800 0.004 0.000 2.779 61 G HA2 -0.325 3.614 3.960 -0.036 0.000 0.284 61 G HA3 -0.325 3.614 3.960 -0.036 0.000 0.284 61 G C 0.539 175.439 174.900 -0.000 0.000 1.326 61 G CA 0.197 45.297 45.100 0.001 0.000 0.983 61 G HN 0.589 nan 8.290 nan 0.000 0.555 62 N N 1.672 120.368 118.700 -0.005 0.000 2.205 62 N HA 0.144 4.862 4.740 -0.036 0.000 0.201 62 N C -0.117 175.383 175.510 -0.018 0.000 1.128 62 N CA -0.262 52.783 53.050 -0.009 0.000 0.867 62 N CB 0.212 38.692 38.487 -0.011 0.000 0.996 62 N HN 0.357 nan 8.380 nan 0.000 0.503 63 N N 0.787 119.476 118.700 -0.018 0.000 2.518 63 N HA 0.449 5.167 4.740 -0.036 0.000 0.284 63 N C -0.657 174.836 175.510 -0.028 0.000 1.230 63 N CA -0.293 52.739 53.050 -0.029 0.000 0.941 63 N CB 1.501 39.977 38.487 -0.019 0.000 1.219 63 N HN -0.064 nan 8.380 nan 0.000 0.560 64 L N 0.256 121.452 121.223 -0.045 0.000 2.325 64 L HA 0.595 4.914 4.340 -0.036 0.000 0.278 64 L C -0.544 176.320 176.870 -0.009 0.000 1.023 64 L CA -1.047 53.769 54.840 -0.040 0.000 0.811 64 L CB 1.710 43.710 42.059 -0.098 0.000 1.249 64 L HN 0.044 nan 8.230 nan 0.000 0.431 65 V N 3.355 123.275 119.914 0.009 0.000 2.350 65 V HA 0.357 4.455 4.120 -0.036 0.000 0.285 65 V C -0.256 175.866 176.094 0.047 0.000 1.014 65 V CA -0.562 61.756 62.300 0.029 0.000 0.831 65 V CB 1.775 33.612 31.823 0.023 0.000 1.000 65 V HN 0.435 nan 8.190 nan 0.000 0.433 66 V N 4.615 124.579 119.914 0.083 0.000 2.326 66 V HA 0.435 4.533 4.120 -0.036 0.000 0.281 66 V C 0.672 176.825 176.094 0.099 0.000 1.015 66 V CA -0.517 61.856 62.300 0.123 0.000 0.823 66 V CB 0.672 32.651 31.823 0.260 0.000 1.009 66 V HN 1.056 nan 8.190 nan 0.000 0.436 67 N N 3.794 122.533 118.700 0.066 0.000 2.776 67 N HA -0.220 4.498 4.740 -0.036 0.000 0.250 67 N C 1.091 176.622 175.510 0.036 0.000 1.112 67 N CA 0.503 53.580 53.050 0.045 0.000 0.733 67 N CB -0.699 37.814 38.487 0.042 0.000 1.097 67 N HN 1.318 nan 8.380 nan 0.000 0.558 68 G N -0.275 108.547 108.800 0.037 0.000 2.162 68 G HA2 -0.342 3.596 3.960 -0.036 0.000 0.260 68 G HA3 -0.342 3.596 3.960 -0.036 0.000 0.260 68 G C -0.091 174.828 174.900 0.031 0.000 0.976 68 G CA 0.689 45.807 45.100 0.029 0.000 0.655 68 G HN 0.392 nan 8.290 nan 0.000 0.533 69 K N 0.757 121.183 120.400 0.043 0.000 2.234 69 K HA 0.360 4.659 4.320 -0.036 0.000 0.277 69 K C 0.047 176.677 176.600 0.051 0.000 1.038 69 K CA -0.538 55.776 56.287 0.045 0.000 0.888 69 K CB 1.564 34.095 32.500 0.052 0.000 1.091 69 K HN 0.389 nan 8.250 nan 0.000 0.467 70 E N 4.054 124.276 120.200 0.037 0.000 2.290 70 E HA 0.087 4.416 4.350 -0.036 0.000 0.277 70 E C -0.554 176.067 176.600 0.036 0.000 1.035 70 E CA -0.413 56.005 56.400 0.029 0.000 0.873 70 E CB 0.545 30.257 29.700 0.019 0.000 1.029 70 E HN 0.328 nan 8.360 nan 0.000 0.419 71 I N 6.227 126.812 120.570 0.026 0.000 2.330 71 I HA 0.219 4.367 4.170 -0.036 0.000 0.289 71 I C 0.024 176.132 176.117 -0.015 0.000 1.001 71 I CA -0.765 60.547 61.300 0.019 0.000 1.193 71 I CB 0.759 38.766 38.000 0.012 0.000 1.345 71 I HN 0.569 nan 8.210 nan 0.000 0.461 72 I N 6.608 127.180 120.570 0.003 0.000 2.598 72 I HA 0.002 4.151 4.170 -0.036 0.000 0.284 72 I C 0.318 176.414 176.117 -0.035 0.000 1.140 72 I CA 0.275 61.571 61.300 -0.007 0.000 1.420 72 I CB 0.586 38.596 38.000 0.016 0.000 1.387 72 I HN 0.204 nan 8.210 nan 0.000 0.553 73 V N 7.907 127.790 119.914 -0.051 0.000 2.311 73 V HA 0.272 4.370 4.120 -0.036 0.000 0.275 73 V C 0.322 176.387 176.094 -0.049 0.000 1.022 73 V CA -0.851 61.406 62.300 -0.072 0.000 0.830 73 V CB 0.394 32.168 31.823 -0.081 0.000 1.012 73 V HN 0.634 nan 8.190 nan 0.000 0.452 74 K N 3.032 123.404 120.400 -0.047 0.000 2.090 74 K HA 0.801 5.099 4.320 -0.036 0.000 0.250 74 K C 0.224 176.804 176.600 -0.034 0.000 1.004 74 K CA -0.431 55.817 56.287 -0.064 0.000 0.919 74 K CB 1.485 33.906 32.500 -0.131 0.000 1.045 74 K HN 0.621 nan 8.250 nan 0.000 0.471 75 A N 1.766 124.564 122.820 -0.036 0.000 3.045 75 A HA 0.125 4.424 4.320 -0.036 0.000 0.244 75 A C -0.802 176.778 177.584 -0.007 0.000 0.917 75 A CA -0.463 51.571 52.037 -0.005 0.000 1.075 75 A CB 0.243 19.242 19.000 -0.001 0.000 1.202 75 A HN 0.484 nan 8.150 nan 0.000 0.486 76 E N 0.459 120.644 120.200 -0.025 0.000 2.259 76 E HA 0.199 4.528 4.350 -0.036 0.000 0.281 76 E C 0.934 177.544 176.600 0.017 0.000 1.037 76 E CA -0.270 56.111 56.400 -0.032 0.000 0.854 76 E CB 1.250 30.893 29.700 -0.096 0.000 1.051 76 E HN 0.533 nan 8.360 nan 0.000 0.409 77 R N 2.006 122.521 120.500 0.026 0.000 2.115 77 R HA -0.056 4.262 4.340 -0.036 0.000 0.226 77 R C 0.284 176.636 176.300 0.086 0.000 1.100 77 R CA 0.852 56.995 56.100 0.072 0.000 0.980 77 R CB 0.429 30.763 30.300 0.056 0.000 0.875 77 R HN 0.398 nan 8.270 nan 0.000 0.445 78 D N -0.902 119.499 120.400 0.003 0.000 2.308 78 D HA 0.138 4.757 4.640 -0.036 0.000 0.242 78 D C -2.028 174.168 176.300 -0.174 0.000 1.059 78 D CA -2.376 51.581 54.000 -0.071 0.000 0.830 78 D CB 2.060 42.819 40.800 -0.068 0.000 1.161 78 D HN -0.141 nan 8.370 nan 0.000 0.494 79 P HA -0.146 nan 4.420 nan 0.000 0.217 79 P C 1.059 178.190 177.300 -0.281 0.000 1.148 79 P CA 0.748 63.601 63.100 -0.412 0.000 0.828 79 P CB 0.492 31.676 31.700 -0.861 0.000 0.783 80 E N -0.217 119.847 120.200 -0.226 0.000 2.160 80 E HA -0.155 4.174 4.350 -0.036 0.000 0.195 80 E C 1.259 177.777 176.600 -0.137 0.000 0.991 80 E CA 1.094 57.406 56.400 -0.147 0.000 0.810 80 E CB -0.873 28.762 29.700 -0.109 0.000 0.742 80 E HN 0.478 nan 8.360 nan 0.000 0.466 81 N N -0.367 118.239 118.700 -0.157 0.000 2.398 81 N HA 0.062 4.780 4.740 -0.036 0.000 0.188 81 N C 1.486 176.847 175.510 -0.248 0.000 1.122 81 N CA -0.205 52.748 53.050 -0.161 0.000 0.866 81 N CB 0.220 38.632 38.487 -0.125 0.000 0.970 81 N HN 0.055 nan 8.380 nan 0.000 0.462 82 L N 0.965 121.960 121.223 -0.380 0.000 2.275 82 L HA 0.042 4.360 4.340 -0.036 0.000 0.215 82 L C 0.848 177.313 176.870 -0.674 0.000 1.119 82 L CA -0.028 54.386 54.840 -0.710 0.000 0.790 82 L CB -0.467 40.872 42.059 -1.200 0.000 0.919 82 L HN 0.088 nan 8.230 nan 0.000 0.443 83 A N -0.788 121.793 122.820 -0.397 0.000 2.203 83 A HA -0.236 4.062 4.320 -0.036 0.000 0.279 83 A C 0.759 178.259 177.584 -0.139 0.000 1.396 83 A CA 0.825 52.749 52.037 -0.188 0.000 0.747 83 A CB -2.032 16.880 19.000 -0.146 0.000 1.151 83 A HN 0.612 nan 8.150 nan 0.000 0.345 84 W N 0.300 121.611 121.300 0.020 0.000 2.379 84 W HA 0.059 4.697 4.660 -0.036 0.000 0.307 84 W C 2.312 178.836 176.519 0.008 0.000 1.200 84 W CA 0.998 58.354 57.345 0.018 0.000 1.297 84 W CB -0.415 29.062 29.460 0.029 0.000 1.140 84 W HN 0.781 nan 8.180 nan 0.000 0.507 85 G N 0.738 109.682 108.800 0.240 0.000 2.469 85 G HA2 -0.317 3.621 3.960 -0.036 0.000 0.219 85 G HA3 -0.317 3.621 3.960 -0.036 0.000 0.219 85 G C 1.166 176.117 174.900 0.085 0.000 1.150 85 G CA 1.449 46.627 45.100 0.131 0.000 0.763 85 G HN 0.337 nan 8.290 nan 0.000 0.561 86 E N 0.402 120.638 120.200 0.060 0.000 2.085 86 E HA -0.152 4.176 4.350 -0.036 0.000 0.194 86 E C 2.489 179.116 176.600 0.047 0.000 0.994 86 E CA 1.291 57.712 56.400 0.035 0.000 0.801 86 E CB -0.320 29.386 29.700 0.010 0.000 0.743 86 E HN 0.772 nan 8.360 nan 0.000 0.453 87 I N -2.762 117.850 120.570 0.071 0.000 3.291 87 I HA 0.216 4.364 4.170 -0.036 0.000 0.279 87 I C 1.313 177.482 176.117 0.087 0.000 1.294 87 I CA 0.689 62.037 61.300 0.080 0.000 1.428 87 I CB -0.156 37.904 38.000 0.100 0.000 1.070 87 I HN 0.146 nan 8.210 nan 0.000 0.478 88 G N 1.506 110.360 108.800 0.090 0.000 2.132 88 G HA2 -0.207 3.732 3.960 -0.036 0.000 0.234 88 G HA3 -0.207 3.732 3.960 -0.036 0.000 0.234 88 G C 0.093 175.031 174.900 0.062 0.000 0.989 88 G CA 0.074 45.214 45.100 0.066 0.000 0.676 88 G HN 0.284 nan 8.290 nan 0.000 0.522 89 V N 1.145 121.120 119.914 0.102 0.000 2.470 89 V HA 0.251 4.350 4.120 -0.036 0.000 0.276 89 V C 1.160 177.238 176.094 -0.026 0.000 1.040 89 V CA 0.380 62.698 62.300 0.031 0.000 1.008 89 V CB 1.373 33.240 31.823 0.073 0.000 0.990 89 V HN 0.305 nan 8.190 nan 0.000 0.477 90 D N 3.709 124.070 120.400 -0.065 0.000 2.202 90 D HA 0.196 4.814 4.640 -0.036 0.000 0.214 90 D C 0.513 176.742 176.300 -0.118 0.000 0.967 90 D CA 1.142 55.104 54.000 -0.063 0.000 0.871 90 D CB 0.480 41.255 40.800 -0.041 0.000 1.020 90 D HN 0.429 nan 8.370 nan 0.000 0.474 91 I N 0.892 121.361 120.570 -0.168 0.000 2.493 91 I HA 0.256 4.405 4.170 -0.036 0.000 0.298 91 I C -0.575 175.324 176.117 -0.363 0.000 0.998 91 I CA -0.793 60.382 61.300 -0.207 0.000 1.137 91 I CB 2.793 40.706 38.000 -0.145 0.000 1.310 91 I HN -0.362 nan 8.210 nan 0.000 0.445 92 V N 6.090 125.747 119.914 -0.429 0.000 2.487 92 V HA 0.335 4.434 4.120 -0.036 0.000 0.298 92 V C -0.207 175.662 176.094 -0.376 0.000 1.028 92 V CA -0.762 61.162 62.300 -0.625 0.000 0.860 92 V CB 2.044 33.261 31.823 -1.010 0.000 0.991 92 V HN 0.382 nan 8.190 nan 0.000 0.427 93 V N 3.653 123.397 119.914 -0.284 0.000 2.348 93 V HA 0.332 4.431 4.120 -0.036 0.000 0.270 93 V C 0.164 176.214 176.094 -0.073 0.000 1.037 93 V CA -0.467 61.755 62.300 -0.130 0.000 0.872 93 V CB 1.342 33.126 31.823 -0.067 0.000 1.002 93 V HN 0.906 nan 8.190 nan 0.000 0.464 94 E N 4.096 124.282 120.200 -0.025 0.000 2.001 94 E HA 0.253 4.582 4.350 -0.036 0.000 0.279 94 E C 0.671 177.367 176.600 0.160 0.000 1.045 94 E CA -0.104 56.365 56.400 0.115 0.000 0.833 94 E CB 0.770 30.594 29.700 0.206 0.000 1.077 94 E HN 0.695 nan 8.360 nan 0.000 0.397 95 S N 1.195 117.002 115.700 0.178 0.000 2.754 95 S HA 0.006 4.455 4.470 -0.036 0.000 0.247 95 S C 1.305 175.997 174.600 0.154 0.000 1.031 95 S CA 0.151 58.447 58.200 0.161 0.000 1.014 95 S CB -0.139 63.150 63.200 0.147 0.000 0.918 95 S HN 0.462 nan 8.310 nan 0.000 0.519 96 T N -1.407 113.249 114.554 0.172 0.000 2.821 96 T HA 0.297 4.625 4.350 -0.036 0.000 0.267 96 T C 1.896 176.602 174.700 0.010 0.000 1.046 96 T CA 1.559 63.715 62.100 0.093 0.000 1.139 96 T CB -0.874 68.029 68.868 0.058 0.000 0.871 96 T HN 1.384 nan 8.240 nan 0.000 0.454 97 G N 1.049 109.852 108.800 0.006 0.000 2.194 97 G HA2 -0.239 3.700 3.960 -0.036 0.000 0.236 97 G HA3 -0.239 3.700 3.960 -0.036 0.000 0.236 97 G C 1.144 175.982 174.900 -0.104 0.000 0.987 97 G CA 0.306 45.397 45.100 -0.016 0.000 0.635 97 G HN 0.557 nan 8.290 nan 0.000 0.520 98 R N -0.855 119.482 120.500 -0.272 0.000 2.175 98 R HA 0.282 4.600 4.340 -0.036 0.000 0.202 98 R C 0.614 176.620 176.300 -0.490 0.000 1.018 98 R CA 0.753 56.554 56.100 -0.498 0.000 1.029 98 R CB 0.011 29.800 30.300 -0.852 0.000 0.959 98 R HN 0.366 nan 8.270 nan 0.000 0.480 99 F N 1.034 121.037 119.950 0.088 0.000 2.987 99 F HA 0.171 4.677 4.527 -0.036 0.000 0.302 99 F C 1.376 177.233 175.800 0.094 0.000 1.221 99 F CA -0.330 57.722 58.000 0.088 0.000 1.307 99 F CB 0.094 39.158 39.000 0.106 0.000 1.108 99 F HN -0.080 nan 8.300 nan 0.000 0.521 100 T N -3.442 111.208 114.554 0.159 0.000 3.081 100 T HA 0.081 4.409 4.350 -0.036 0.000 0.255 100 T C 0.788 175.558 174.700 0.116 0.000 1.113 100 T CA 0.078 62.254 62.100 0.128 0.000 1.082 100 T CB -0.043 68.872 68.868 0.078 0.000 0.939 100 T HN 0.129 nan 8.240 nan 0.000 0.506 101 K N 1.434 121.906 120.400 0.121 0.000 2.234 101 K HA 0.361 4.659 4.320 -0.036 0.000 0.282 101 K C 1.270 177.938 176.600 0.112 0.000 1.039 101 K CA -0.617 55.729 56.287 0.099 0.000 0.928 101 K CB 1.175 33.730 32.500 0.091 0.000 1.039 101 K HN 0.045 nan 8.250 nan 0.000 0.470 102 R N 1.986 122.542 120.500 0.093 0.000 2.190 102 R HA -0.300 4.018 4.340 -0.036 0.000 0.255 102 R C 1.106 177.457 176.300 0.086 0.000 1.143 102 R CA 2.201 58.357 56.100 0.092 0.000 0.965 102 R CB 0.055 30.401 30.300 0.076 0.000 0.889 102 R HN 0.591 nan 8.270 nan 0.000 0.448 103 E N 0.629 120.874 120.200 0.075 0.000 2.065 103 E HA -0.218 4.110 4.350 -0.036 0.000 0.201 103 E C 1.670 178.302 176.600 0.053 0.000 1.016 103 E CA 1.897 58.333 56.400 0.060 0.000 0.818 103 E CB -0.485 29.253 29.700 0.062 0.000 0.749 103 E HN 0.531 nan 8.360 nan 0.000 0.453 104 D N -0.162 120.295 120.400 0.095 0.000 2.149 104 D HA 0.051 4.670 4.640 -0.036 0.000 0.206 104 D C 1.881 178.172 176.300 -0.014 0.000 0.967 104 D CA 1.350 55.400 54.000 0.082 0.000 0.848 104 D CB -0.298 40.720 40.800 0.363 0.000 0.998 104 D HN 0.190 nan 8.370 nan 0.000 0.474 105 A N 1.429 124.320 122.820 0.119 0.000 1.940 105 A HA -0.084 4.214 4.320 -0.036 0.000 0.219 105 A C 2.271 179.942 177.584 0.145 0.000 1.176 105 A CA 2.088 54.235 52.037 0.183 0.000 0.631 105 A CB -0.571 18.559 19.000 0.216 0.000 0.814 105 A HN 0.239 nan 8.150 nan 0.000 0.446 106 A N -0.509 122.362 122.820 0.085 0.000 2.066 106 A HA -0.059 4.240 4.320 -0.036 0.000 0.218 106 A C 1.980 179.579 177.584 0.025 0.000 1.157 106 A CA 1.416 53.499 52.037 0.077 0.000 0.670 106 A CB -0.356 18.685 19.000 0.067 0.000 0.804 106 A HN 0.548 nan 8.150 nan 0.000 0.453 107 K N -0.650 119.707 120.400 -0.073 0.000 2.152 107 K HA -0.179 4.119 4.320 -0.036 0.000 0.206 107 K C 1.725 178.276 176.600 -0.081 0.000 1.048 107 K CA 1.483 57.689 56.287 -0.135 0.000 0.933 107 K CB -0.337 31.995 32.500 -0.281 0.000 0.721 107 K HN 0.648 nan 8.250 nan 0.000 0.447 108 H N 0.641 119.755 119.070 0.074 0.000 2.387 108 H HA -0.075 4.459 4.556 -0.036 0.000 0.299 108 H C 2.238 177.677 175.328 0.184 0.000 1.090 108 H CA 1.092 57.269 56.048 0.216 0.000 1.332 108 H CB -0.166 29.717 29.762 0.202 0.000 1.386 108 H HN 0.147 nan 8.280 nan 0.000 0.516 109 L N 0.643 121.995 121.223 0.216 0.000 2.046 109 L HA -0.154 4.165 4.340 -0.036 0.000 0.208 109 L C 2.500 179.425 176.870 0.093 0.000 1.077 109 L CA 1.139 56.054 54.840 0.126 0.000 0.747 109 L CB -0.341 41.770 42.059 0.087 0.000 0.896 109 L HN 0.232 nan 8.230 nan 0.000 0.432 110 E N 0.253 120.495 120.200 0.069 0.000 2.085 110 E HA -0.220 4.109 4.350 -0.036 0.000 0.194 110 E C 2.105 178.737 176.600 0.052 0.000 0.994 110 E CA 1.189 57.611 56.400 0.036 0.000 0.801 110 E CB -0.175 29.527 29.700 0.004 0.000 0.743 110 E HN 0.489 nan 8.360 nan 0.000 0.453 111 A N -0.107 122.770 122.820 0.095 0.000 2.239 111 A HA 0.145 4.443 4.320 -0.036 0.000 0.209 111 A C 1.628 179.315 177.584 0.172 0.000 1.171 111 A CA 1.051 53.151 52.037 0.106 0.000 0.768 111 A CB -0.290 18.758 19.000 0.080 0.000 0.790 111 A HN 0.386 nan 8.150 nan 0.000 0.478 112 G N -2.845 106.057 108.800 0.169 0.000 2.168 112 G HA2 0.191 4.130 3.960 -0.036 0.000 0.197 112 G HA3 0.191 4.130 3.960 -0.036 0.000 0.197 112 G C 0.291 175.287 174.900 0.160 0.000 0.997 112 G CA 0.058 45.247 45.100 0.149 0.000 0.658 112 G HN 1.469 nan 8.290 nan 0.000 0.513 113 A N 0.099 123.025 122.820 0.176 0.000 2.316 113 A HA 0.763 5.061 4.320 -0.036 0.000 0.284 113 A C 1.231 178.832 177.584 0.028 0.000 1.115 113 A CA 0.522 52.587 52.037 0.046 0.000 0.812 113 A CB 0.567 19.500 19.000 -0.112 0.000 1.064 113 A HN 0.236 nan 8.150 nan 0.000 0.489 114 K N 0.270 120.672 120.400 0.003 0.000 2.167 114 K HA 0.017 4.316 4.320 -0.036 0.000 0.203 114 K C -0.069 176.561 176.600 0.049 0.000 1.052 114 K CA 0.997 57.292 56.287 0.013 0.000 0.956 114 K CB -0.008 32.501 32.500 0.016 0.000 0.735 114 K HN 0.559 nan 8.250 nan 0.000 0.451 115 K N 0.432 120.853 120.400 0.036 0.000 2.536 115 K HA 0.407 4.705 4.320 -0.036 0.000 0.269 115 K C -1.138 175.454 176.600 -0.014 0.000 0.965 115 K CA -0.720 55.609 56.287 0.069 0.000 0.860 115 K CB 2.604 35.154 32.500 0.082 0.000 1.423 115 K HN -0.273 nan 8.250 nan 0.000 0.438 116 V N 2.149 122.076 119.914 0.021 0.000 2.638 116 V HA 0.499 4.598 4.120 -0.036 0.000 0.306 116 V C -0.563 175.531 176.094 0.000 0.000 1.052 116 V CA -0.837 61.451 62.300 -0.020 0.000 0.885 116 V CB 1.902 33.763 31.823 0.063 0.000 0.999 116 V HN 0.613 nan 8.190 nan 0.000 0.424 117 I N 5.406 125.950 120.570 -0.044 0.000 2.354 117 I HA 0.454 4.603 4.170 -0.036 0.000 0.286 117 I C -0.382 175.742 176.117 0.011 0.000 1.007 117 I CA -0.234 61.049 61.300 -0.028 0.000 1.167 117 I CB 1.454 39.413 38.000 -0.069 0.000 1.320 117 I HN 0.441 nan 8.210 nan 0.000 0.458 118 I N 5.406 126.008 120.570 0.054 0.000 2.352 118 I HA 0.062 4.211 4.170 -0.036 0.000 0.290 118 I C 1.103 177.288 176.117 0.113 0.000 1.036 118 I CA 0.007 61.366 61.300 0.098 0.000 1.336 118 I CB 1.187 39.258 38.000 0.118 0.000 1.407 118 I HN 0.638 nan 8.210 nan 0.000 0.497 119 S N 5.291 121.075 115.700 0.140 0.000 2.930 119 S HA 0.609 5.057 4.470 -0.036 0.000 0.257 119 S C 0.113 174.893 174.600 0.300 0.000 1.208 119 S CA -0.320 58.023 58.200 0.238 0.000 1.233 119 S CB -0.320 63.008 63.200 0.212 0.000 0.900 119 S HN 0.740 nan 8.310 nan 0.000 0.472 120 A N 0.720 123.662 122.820 0.204 0.000 2.586 120 A HA 0.780 5.078 4.320 -0.036 0.000 0.291 120 A C -3.240 174.395 177.584 0.084 0.000 1.062 120 A CA -1.619 50.485 52.037 0.112 0.000 0.666 120 A CB 0.126 19.173 19.000 0.079 0.000 1.281 120 A HN 0.317 nan 8.150 nan 0.000 0.421 121 P HA 0.273 nan 4.420 nan 0.000 0.272 121 P C -0.968 176.356 177.300 0.041 0.000 1.243 121 P CA 0.164 63.281 63.100 0.029 0.000 0.803 121 P CB 0.310 32.012 31.700 0.004 0.000 0.974 122 K N 2.042 122.473 120.400 0.051 0.000 2.581 122 K HA 0.225 4.524 4.320 -0.036 0.000 0.249 122 K C -0.496 176.134 176.600 0.051 0.000 0.966 122 K CA -0.476 55.837 56.287 0.044 0.000 0.811 122 K CB 1.409 33.934 32.500 0.042 0.000 1.223 122 K HN 0.446 nan 8.250 nan 0.000 0.438 123 N N 1.044 119.770 118.700 0.044 0.000 2.782 123 N HA -0.158 4.560 4.740 -0.036 0.000 0.251 123 N C 0.182 175.726 175.510 0.058 0.000 1.101 123 N CA 1.094 54.172 53.050 0.048 0.000 0.764 123 N CB -0.443 38.074 38.487 0.050 0.000 1.122 123 N HN 0.807 nan 8.380 nan 0.000 0.561 124 E N 0.765 120.997 120.200 0.053 0.000 2.425 124 E HA 0.036 4.364 4.350 -0.036 0.000 0.258 124 E C 0.382 177.013 176.600 0.052 0.000 1.151 124 E CA 0.087 56.522 56.400 0.058 0.000 0.958 124 E CB 0.775 30.500 29.700 0.041 0.000 0.968 124 E HN -0.047 nan 8.360 nan 0.000 0.451 125 D N 0.518 120.958 120.400 0.067 0.000 2.117 125 D HA 0.127 4.746 4.640 -0.036 0.000 0.198 125 D C 0.581 176.856 176.300 -0.041 0.000 0.982 125 D CA 1.118 55.172 54.000 0.091 0.000 0.828 125 D CB 0.228 41.129 40.800 0.167 0.000 0.967 125 D HN 0.447 nan 8.370 nan 0.000 0.464 126 I N -1.185 119.310 120.570 -0.124 0.000 2.882 126 I HA 0.079 4.228 4.170 -0.036 0.000 0.298 126 I C -1.479 174.578 176.117 -0.100 0.000 1.462 126 I CA -0.282 60.892 61.300 -0.210 0.000 1.000 126 I CB 2.311 39.986 38.000 -0.541 0.000 1.340 126 I HN -0.330 nan 8.210 nan 0.000 0.462 127 T N 6.694 121.204 114.554 -0.074 0.000 2.771 127 T HA 0.613 4.942 4.350 -0.036 0.000 0.281 127 T C -0.466 174.206 174.700 -0.045 0.000 0.982 127 T CA -0.347 61.731 62.100 -0.038 0.000 0.978 127 T CB 0.817 69.673 68.868 -0.020 0.000 0.930 127 T HN 0.204 nan 8.240 nan 0.000 0.447 128 I N 3.292 123.840 120.570 -0.038 0.000 2.569 128 I HA 0.499 4.647 4.170 -0.036 0.000 0.296 128 I C -0.557 175.536 176.117 -0.040 0.000 1.028 128 I CA -0.999 60.271 61.300 -0.049 0.000 1.082 128 I CB 2.121 40.078 38.000 -0.071 0.000 1.264 128 I HN 0.269 nan 8.210 nan 0.000 0.429 129 V N 5.993 125.877 119.914 -0.050 0.000 2.349 129 V HA 0.297 4.396 4.120 -0.036 0.000 0.284 129 V C 0.359 176.410 176.094 -0.073 0.000 1.014 129 V CA -0.692 61.583 62.300 -0.042 0.000 0.826 129 V CB 1.668 33.469 31.823 -0.035 0.000 1.009 129 V HN 0.605 nan 8.190 nan 0.000 0.431 130 M N 3.577 123.127 119.600 -0.084 0.000 2.284 130 M HA 0.207 4.665 4.480 -0.036 0.000 0.351 130 M C 1.423 177.669 176.300 -0.090 0.000 1.443 130 M CA 1.512 56.735 55.300 -0.128 0.000 1.031 130 M CB -0.370 32.161 32.600 -0.114 0.000 1.893 130 M HN 1.051 nan 8.290 nan 0.000 0.456 131 G N 2.736 111.474 108.800 -0.104 0.000 2.232 131 G HA2 -0.202 3.737 3.960 -0.036 0.000 0.226 131 G HA3 -0.202 3.737 3.960 -0.036 0.000 0.226 131 G C 0.490 175.361 174.900 -0.048 0.000 0.996 131 G CA 0.188 45.253 45.100 -0.059 0.000 0.626 131 G HN 0.523 nan 8.290 nan 0.000 0.509 132 V N 1.005 120.884 119.914 -0.057 0.000 2.721 132 V HA 0.242 4.340 4.120 -0.036 0.000 0.236 132 V C 1.450 177.518 176.094 -0.043 0.000 1.116 132 V CA 1.734 64.008 62.300 -0.044 0.000 1.148 132 V CB 0.155 31.951 31.823 -0.045 0.000 0.886 132 V HN 0.691 nan 8.190 nan 0.000 0.490 133 N N 0.545 119.213 118.700 -0.053 0.000 2.387 133 N HA -0.019 4.699 4.740 -0.036 0.000 0.259 133 N C 1.312 176.799 175.510 -0.038 0.000 1.369 133 N CA -0.053 52.977 53.050 -0.034 0.000 0.867 133 N CB 0.057 38.530 38.487 -0.023 0.000 1.341 133 N HN 0.473 nan 8.380 nan 0.000 0.495 134 Q N 1.320 121.052 119.800 -0.113 0.000 2.291 134 Q HA -0.191 4.127 4.340 -0.036 0.000 0.206 134 Q C 0.646 176.666 176.000 0.033 0.000 0.976 134 Q CA 1.561 57.247 55.803 -0.195 0.000 0.875 134 Q CB -0.515 27.819 28.738 -0.673 0.000 0.927 134 Q HN 0.540 nan 8.270 nan 0.000 0.450 135 D N 1.270 121.695 120.400 0.042 0.000 2.123 135 D HA -0.192 4.426 4.640 -0.036 0.000 0.196 135 D C 1.222 177.614 176.300 0.153 0.000 0.992 135 D CA 0.986 55.054 54.000 0.115 0.000 0.833 135 D CB -0.182 40.655 40.800 0.062 0.000 0.954 135 D HN 0.115 nan 8.370 nan 0.000 0.455 136 K N 0.212 120.687 120.400 0.126 0.000 2.442 136 K HA -0.064 4.235 4.320 -0.036 0.000 0.198 136 K C 1.071 177.813 176.600 0.237 0.000 1.042 136 K CA -0.083 56.286 56.287 0.136 0.000 0.958 136 K CB -0.854 31.692 32.500 0.077 0.000 0.766 136 K HN 0.482 nan 8.250 nan 0.000 0.474 137 Y N 1.915 122.317 120.300 0.170 0.000 2.158 137 Y HA -0.001 4.528 4.550 -0.035 0.000 0.365 137 Y C -1.240 174.808 175.900 0.245 0.000 1.301 137 Y CA -0.445 57.813 58.100 0.263 0.000 1.735 137 Y CB 0.617 39.247 38.460 0.283 0.000 1.509 137 Y HN -0.089 nan 8.280 nan 0.000 0.657 138 P HA 0.151 nan 4.420 nan 0.000 0.501 138 P C 0.336 177.489 177.300 -0.244 0.000 1.067 138 P CA 0.234 62.983 63.100 -0.585 0.000 2.185 138 P CB 0.900 32.445 31.700 -0.257 0.000 1.236 139 K N 0.628 120.880 120.400 -0.246 0.000 2.167 139 K HA 0.234 4.532 4.320 -0.036 0.000 0.203 139 K C 1.727 178.260 176.600 -0.111 0.000 1.052 139 K CA 1.466 57.695 56.287 -0.097 0.000 0.956 139 K CB -0.567 31.873 32.500 -0.101 0.000 0.735 139 K HN 0.125 nan 8.250 nan 0.000 0.451 140 A N -0.115 122.467 122.820 -0.397 0.000 2.287 140 A HA 0.106 4.404 4.320 -0.036 0.000 0.214 140 A C -0.075 177.124 177.584 -0.642 0.000 1.228 140 A CA -0.091 51.686 52.037 -0.432 0.000 0.939 140 A CB -0.087 18.638 19.000 -0.459 0.000 0.992 140 A HN 0.283 nan 8.150 nan 0.000 0.502 141 H N 0.008 118.733 119.070 -0.574 0.000 2.641 141 H HA 0.427 4.961 4.556 -0.036 0.000 0.295 141 H C 0.213 175.286 175.328 -0.425 0.000 1.070 141 H CA -0.549 55.299 56.048 -0.334 0.000 1.257 141 H CB 0.597 30.353 29.762 -0.009 0.000 1.393 141 H HN 0.370 nan 8.280 nan 0.000 0.464 142 H N 1.800 121.010 119.070 0.233 0.000 2.855 142 H HA 0.151 4.686 4.556 -0.036 0.000 0.259 142 H C -0.002 175.408 175.328 0.136 0.000 0.972 142 H CA 0.255 56.404 56.048 0.169 0.000 1.213 142 H CB 1.160 30.987 29.762 0.108 0.000 1.451 142 H HN 0.264 nan 8.280 nan 0.000 0.484 143 V N 3.414 123.449 119.914 0.202 0.000 2.284 143 V HA 0.268 4.366 4.120 -0.036 0.000 0.274 143 V C -0.069 176.087 176.094 0.103 0.000 1.023 143 V CA -0.368 62.020 62.300 0.145 0.000 0.808 143 V CB 1.081 32.990 31.823 0.144 0.000 1.035 143 V HN 0.084 nan 8.190 nan 0.000 0.445 144 I N 2.956 123.572 120.570 0.075 0.000 2.498 144 I HA 0.560 4.708 4.170 -0.036 0.000 0.301 144 I C 0.407 176.539 176.117 0.026 0.000 0.984 144 I CA -0.127 61.191 61.300 0.031 0.000 1.204 144 I CB 2.022 40.020 38.000 -0.004 0.000 1.362 144 I HN 0.542 nan 8.210 nan 0.000 0.471 145 S N 3.422 119.133 115.700 0.018 0.000 2.501 145 S HA 0.299 4.747 4.470 -0.036 0.000 0.301 145 S C 0.219 174.839 174.600 0.033 0.000 1.096 145 S CA -0.689 57.535 58.200 0.040 0.000 1.063 145 S CB 1.121 64.346 63.200 0.043 0.000 1.042 145 S HN 0.758 nan 8.310 nan 0.000 0.494 146 N N 2.499 121.244 118.700 0.074 0.000 2.270 146 N HA 0.253 4.971 4.740 -0.036 0.000 0.198 146 N C 0.766 176.398 175.510 0.203 0.000 1.117 146 N CA 0.491 53.597 53.050 0.092 0.000 0.845 146 N CB -0.038 38.455 38.487 0.010 0.000 0.980 146 N HN 0.901 nan 8.380 nan 0.000 0.486 147 A N 0.472 123.379 122.820 0.144 0.000 5.949 147 A HA -0.251 4.047 4.320 -0.036 0.000 0.275 147 A C 0.260 177.894 177.584 0.084 0.000 2.055 147 A CA 0.952 53.044 52.037 0.091 0.000 0.713 147 A CB -1.889 17.137 19.000 0.044 0.000 1.146 147 A HN 0.564 nan 8.150 nan 0.000 0.370 148 S N -1.795 113.884 115.700 -0.035 0.000 2.766 148 S HA 0.547 4.996 4.470 -0.036 0.000 0.307 148 S C 1.414 175.843 174.600 -0.285 0.000 1.121 148 S CA 0.236 58.281 58.200 -0.259 0.000 0.980 148 S CB 0.909 64.009 63.200 -0.166 0.000 1.159 148 S HN 2.374 nan 8.310 nan 0.000 0.546 149 C N -0.036 119.004 119.300 -0.433 0.000 2.432 149 C HA -0.025 4.414 4.460 -0.036 0.000 0.277 149 C C 2.546 177.491 174.990 -0.076 0.000 1.249 149 C CA 1.392 60.349 59.018 -0.103 0.000 1.725 149 C CB -2.312 25.483 27.740 0.091 0.000 2.028 149 C HN 0.896 nan 8.230 nan 0.000 0.477 150 T N 1.274 115.800 114.554 -0.048 0.000 2.821 150 T HA -0.103 4.225 4.350 -0.036 0.000 0.267 150 T C 1.835 176.406 174.700 -0.214 0.000 1.046 150 T CA 2.254 64.248 62.100 -0.175 0.000 1.139 150 T CB -0.664 68.222 68.868 0.030 0.000 0.871 150 T HN 0.720 nan 8.240 nan 0.000 0.454 151 T N 2.377 116.851 114.554 -0.133 0.000 2.821 151 T HA -0.043 4.285 4.350 -0.036 0.000 0.267 151 T C 1.917 176.548 174.700 -0.116 0.000 1.046 151 T CA 0.692 62.721 62.100 -0.119 0.000 1.139 151 T CB -0.277 68.547 68.868 -0.074 0.000 0.871 151 T HN 0.413 nan 8.240 nan 0.000 0.454 152 N N 0.453 119.111 118.700 -0.071 0.000 2.381 152 N HA -0.080 4.639 4.740 -0.036 0.000 0.182 152 N C 2.074 177.530 175.510 -0.090 0.000 1.025 152 N CA 0.704 53.738 53.050 -0.027 0.000 0.888 152 N CB -0.231 38.319 38.487 0.104 0.000 0.965 152 N HN 0.381 nan 8.380 nan 0.000 0.438 153 C N 0.416 119.577 119.300 -0.231 0.000 2.518 153 C HA 0.048 4.486 4.460 -0.036 0.000 0.279 153 C C 2.650 177.573 174.990 -0.112 0.000 1.279 153 C CA 0.201 59.066 59.018 -0.255 0.000 1.703 153 C CB -0.999 26.267 27.740 -0.789 0.000 2.072 153 C HN 0.351 nan 8.230 nan 0.000 0.487 154 L N 2.031 123.085 121.223 -0.281 0.000 2.068 154 L HA 0.229 4.547 4.340 -0.036 0.000 0.204 154 L C 2.636 179.097 176.870 -0.682 0.000 1.076 154 L CA 2.449 56.895 54.840 -0.657 0.000 0.753 154 L CB -1.221 40.589 42.059 -0.414 0.000 0.910 154 L HN 0.362 nan 8.230 nan 0.000 0.439 155 A N 0.863 123.480 122.820 -0.339 0.000 1.859 155 A HA -0.193 4.105 4.320 -0.036 0.000 0.218 155 A C 0.113 177.587 177.584 -0.184 0.000 1.209 155 A CA 2.477 54.376 52.037 -0.230 0.000 0.639 155 A CB -2.418 16.498 19.000 -0.140 0.000 0.835 155 A HN 0.493 nan 8.150 nan 0.000 0.450 156 P HA -0.197 nan 4.420 nan 0.000 0.216 156 P C 1.476 178.815 177.300 0.065 0.000 1.153 156 P CA 1.834 64.936 63.100 0.002 0.000 0.858 156 P CB -0.382 31.347 31.700 0.049 0.000 0.789 157 F N -1.241 118.716 119.950 0.012 0.000 2.512 157 F HA 0.447 4.953 4.527 -0.035 0.000 0.296 157 F C 2.085 177.913 175.800 0.047 0.000 1.110 157 F CA 0.473 58.495 58.000 0.036 0.000 1.446 157 F CB -1.451 37.573 39.000 0.040 0.000 1.092 157 F HN -0.151 nan 8.300 nan 0.000 0.554 158 A N 1.571 124.187 122.820 -0.340 0.000 1.930 158 A HA -0.136 4.162 4.320 -0.036 0.000 0.217 158 A C 2.419 180.003 177.584 0.000 0.000 1.175 158 A CA 1.568 53.497 52.037 -0.179 0.000 0.627 158 A CB -0.759 18.077 19.000 -0.274 0.000 0.815 158 A HN 0.459 nan 8.150 nan 0.000 0.443 159 K N 0.143 120.538 120.400 -0.009 0.000 1.991 159 K HA -0.143 4.155 4.320 -0.036 0.000 0.212 159 K C 1.893 178.533 176.600 0.067 0.000 1.049 159 K CA 2.059 58.371 56.287 0.042 0.000 0.932 159 K CB -0.542 31.965 32.500 0.012 0.000 0.717 159 K HN 0.216 nan 8.250 nan 0.000 0.441 160 V N 2.425 122.381 119.914 0.070 0.000 2.220 160 V HA -0.327 3.771 4.120 -0.036 0.000 0.250 160 V C 2.578 178.709 176.094 0.062 0.000 1.056 160 V CA 2.213 64.546 62.300 0.055 0.000 1.016 160 V CB -0.623 31.264 31.823 0.108 0.000 0.639 160 V HN 0.354 nan 8.190 nan 0.000 0.446 161 L N -0.657 120.693 121.223 0.213 0.000 2.021 161 L HA -0.289 4.030 4.340 -0.036 0.000 0.215 161 L C 2.636 179.657 176.870 0.252 0.000 1.074 161 L CA 2.367 57.426 54.840 0.365 0.000 0.760 161 L CB -0.988 41.295 42.059 0.373 0.000 0.889 161 L HN 0.459 nan 8.230 nan 0.000 0.433 162 H N 0.278 119.392 119.070 0.074 0.000 2.321 162 H HA -0.150 4.385 4.556 -0.036 0.000 0.300 162 H C 2.157 177.466 175.328 -0.032 0.000 1.087 162 H CA 1.872 57.937 56.048 0.028 0.000 1.319 162 H CB 0.081 29.844 29.762 0.001 0.000 1.379 162 H HN 0.306 nan 8.280 nan 0.000 0.501 163 E N -0.770 119.317 120.200 -0.189 0.000 2.208 163 E HA -0.126 4.202 4.350 -0.036 0.000 0.193 163 E C 2.024 178.426 176.600 -0.330 0.000 0.988 163 E CA 0.689 56.928 56.400 -0.269 0.000 0.828 163 E CB 0.276 29.884 29.700 -0.154 0.000 0.763 163 E HN 0.483 nan 8.360 nan 0.000 0.478 164 Q N -0.869 118.642 119.800 -0.482 0.000 2.107 164 Q HA 0.003 4.321 4.340 -0.036 0.000 0.195 164 Q C 1.361 176.862 176.000 -0.830 0.000 0.964 164 Q CA 1.120 56.411 55.803 -0.854 0.000 0.833 164 Q CB 0.167 27.951 28.738 -1.591 0.000 0.910 164 Q HN 0.353 nan 8.270 nan 0.000 0.465 165 F N -1.034 118.900 119.950 -0.025 0.000 2.746 165 F HA 0.524 5.030 4.527 -0.037 0.000 0.320 165 F C 0.841 176.637 175.800 -0.006 0.000 1.097 165 F CA -0.194 57.799 58.000 -0.011 0.000 1.195 165 F CB 0.102 39.110 39.000 0.013 0.000 1.056 165 F HN 0.013 nan 8.300 nan 0.000 0.562 166 G N 2.399 111.255 108.800 0.093 0.000 3.177 166 G HA2 -0.246 3.692 3.960 -0.036 0.000 0.682 166 G HA3 -0.246 3.692 3.960 -0.036 0.000 0.682 166 G C -0.686 174.388 174.900 0.289 0.000 1.002 166 G CA -0.777 44.397 45.100 0.124 0.000 0.910 166 G HN 0.293 nan 8.290 nan 0.000 0.538 167 I N 2.517 123.344 120.570 0.429 0.000 2.395 167 I HA 0.202 4.351 4.170 -0.036 0.000 0.289 167 I C 1.697 177.886 176.117 0.119 0.000 1.023 167 I CA -0.710 60.711 61.300 0.201 0.000 1.350 167 I CB 1.456 39.514 38.000 0.096 0.000 1.409 167 I HN 0.363 nan 8.210 nan 0.000 0.507 168 V N 6.054 126.015 119.914 0.077 0.000 2.341 168 V HA 0.079 4.177 4.120 -0.036 0.000 0.240 168 V C 0.609 176.714 176.094 0.017 0.000 1.035 168 V CA 1.083 63.412 62.300 0.048 0.000 1.033 168 V CB -0.405 31.443 31.823 0.042 0.000 0.678 168 V HN 0.862 nan 8.190 nan 0.000 0.464 169 R N -0.903 119.605 120.500 0.013 0.000 2.663 169 R HA 0.672 4.990 4.340 -0.036 0.000 0.267 169 R C -0.648 175.651 176.300 -0.002 0.000 1.038 169 R CA -0.390 55.707 56.100 -0.005 0.000 0.886 169 R CB 1.708 32.005 30.300 -0.005 0.000 1.249 169 R HN 0.216 nan 8.270 nan 0.000 0.463 170 G N 0.651 109.444 108.800 -0.012 0.000 2.694 170 G HA2 0.690 4.628 3.960 -0.036 0.000 0.290 170 G HA3 0.690 4.628 3.960 -0.036 0.000 0.290 170 G C -1.820 173.073 174.900 -0.012 0.000 1.386 170 G CA -0.914 44.183 45.100 -0.005 0.000 0.872 170 G HN 0.527 nan 8.290 nan 0.000 0.475 171 M N 0.674 120.270 119.600 -0.005 0.000 2.371 171 M HA 0.702 5.161 4.480 -0.036 0.000 0.287 171 M C -0.682 175.617 176.300 -0.002 0.000 1.149 171 M CA -0.649 54.646 55.300 -0.009 0.000 0.929 171 M CB 2.230 34.825 32.600 -0.008 0.000 1.683 171 M HN 0.817 nan 8.290 nan 0.000 0.470 172 M N 1.465 121.062 119.600 -0.006 0.000 2.690 172 M HA 0.905 5.363 4.480 -0.036 0.000 0.302 172 M C -1.418 174.884 176.300 0.004 0.000 1.234 172 M CA -0.213 55.090 55.300 0.005 0.000 0.853 172 M CB 2.577 35.180 32.600 0.005 0.000 1.748 172 M HN 0.522 nan 8.290 nan 0.000 0.469 173 T N 0.561 115.122 114.554 0.011 0.000 2.916 173 T HA 0.502 4.830 4.350 -0.036 0.000 0.298 173 T C -1.260 173.457 174.700 0.029 0.000 1.031 173 T CA -0.590 61.517 62.100 0.011 0.000 0.993 173 T CB 1.847 70.715 68.868 -0.000 0.000 1.045 173 T HN 0.800 nan 8.240 nan 0.000 0.454 174 T N 2.370 116.956 114.554 0.053 0.000 2.770 174 T HA 0.490 4.818 4.350 -0.036 0.000 0.283 174 T C -0.434 174.321 174.700 0.090 0.000 0.988 174 T CA -0.471 61.695 62.100 0.109 0.000 0.957 174 T CB 0.321 69.321 68.868 0.221 0.000 0.930 174 T HN 0.344 nan 8.240 nan 0.000 0.443 175 V N 7.815 127.750 119.914 0.036 0.000 2.356 175 V HA 0.290 4.388 4.120 -0.036 0.000 0.258 175 V C 0.345 176.452 176.094 0.022 0.000 1.065 175 V CA -0.594 61.715 62.300 0.015 0.000 0.935 175 V CB -0.212 31.592 31.823 -0.033 0.000 1.061 175 V HN 0.791 nan 8.190 nan 0.000 0.484 176 H N 3.043 122.088 119.070 -0.040 0.000 2.492 176 H HA 0.455 4.991 4.556 -0.033 0.000 0.345 176 H C 0.041 175.326 175.328 -0.072 0.000 1.136 176 H CA -0.425 55.583 56.048 -0.067 0.000 1.202 176 H CB 2.103 31.854 29.762 -0.019 0.000 1.524 176 H HN 0.546 nan 8.280 nan 0.000 0.506 177 S N 3.212 118.819 115.700 -0.154 0.000 2.573 177 S HA 0.034 4.482 4.470 -0.036 0.000 0.277 177 S C -0.458 174.160 174.600 0.031 0.000 1.346 177 S CA -0.346 57.751 58.200 -0.172 0.000 1.034 177 S CB -0.092 62.910 63.200 -0.331 0.000 0.879 177 S HN 0.464 nan 8.310 nan 0.000 0.528 178 Y N 0.549 120.901 120.300 0.086 0.000 2.379 178 Y HA 0.546 5.075 4.550 -0.035 0.000 0.337 178 Y C 0.781 176.736 175.900 0.093 0.000 1.238 178 Y CA -1.038 57.112 58.100 0.084 0.000 1.405 178 Y CB -0.511 37.974 38.460 0.043 0.000 1.310 178 Y HN 0.616 nan 8.280 nan 0.000 0.569 179 T N -1.500 113.247 114.554 0.322 0.000 2.807 179 T HA 0.306 4.634 4.350 -0.036 0.000 0.277 179 T C 0.482 175.296 174.700 0.191 0.000 1.006 179 T CA -0.459 61.779 62.100 0.229 0.000 1.006 179 T CB 0.866 69.829 68.868 0.159 0.000 1.274 179 T HN 0.723 nan 8.240 nan 0.000 0.569 180 N N -0.321 118.462 118.700 0.139 0.000 2.550 180 N HA -0.036 4.682 4.740 -0.036 0.000 0.186 180 N C 0.953 176.516 175.510 0.088 0.000 1.110 180 N CA 0.987 54.098 53.050 0.102 0.000 0.912 180 N CB -0.522 38.017 38.487 0.085 0.000 0.968 180 N HN 0.807 nan 8.380 nan 0.000 0.448 181 D N -0.752 119.709 120.400 0.102 0.000 2.347 181 D HA -0.057 4.561 4.640 -0.036 0.000 0.215 181 D C 0.231 176.644 176.300 0.189 0.000 0.976 181 D CA 0.468 54.551 54.000 0.137 0.000 0.884 181 D CB 0.251 41.125 40.800 0.123 0.000 0.915 181 D HN 0.400 nan 8.370 nan 0.000 0.526 182 Q N -0.240 119.625 119.800 0.108 0.000 2.169 182 Q HA 0.458 4.776 4.340 -0.036 0.000 0.234 182 Q C -0.290 175.742 176.000 0.053 0.000 0.980 182 Q CA -0.921 54.915 55.803 0.055 0.000 0.941 182 Q CB 1.103 29.852 28.738 0.017 0.000 1.199 182 Q HN -0.029 nan 8.270 nan 0.000 0.496 183 R N 0.735 121.246 120.500 0.019 0.000 2.604 183 R HA 0.366 4.685 4.340 -0.036 0.000 0.287 183 R C 1.067 177.333 176.300 -0.056 0.000 0.970 183 R CA -0.464 55.638 56.100 0.005 0.000 0.946 183 R CB 0.773 31.088 30.300 0.026 0.000 1.127 183 R HN 0.710 nan 8.270 nan 0.000 0.473 184 I N 1.016 121.547 120.570 -0.065 0.000 2.113 184 I HA -0.166 3.983 4.170 -0.036 0.000 0.238 184 I C 0.917 176.994 176.117 -0.067 0.000 1.070 184 I CA 1.624 62.870 61.300 -0.091 0.000 1.332 184 I CB 0.129 38.090 38.000 -0.064 0.000 1.044 184 I HN 0.290 nan 8.210 nan 0.000 0.402 185 L N -0.264 120.935 121.223 -0.039 0.000 2.271 185 L HA 0.281 4.599 4.340 -0.036 0.000 0.265 185 L C -0.680 176.179 176.870 -0.019 0.000 1.013 185 L CA -1.066 53.757 54.840 -0.029 0.000 0.820 185 L CB 1.236 43.281 42.059 -0.022 0.000 1.352 185 L HN 0.019 nan 8.230 nan 0.000 0.443 186 D N 2.845 123.237 120.400 -0.014 0.000 2.412 186 D HA 0.343 4.962 4.640 -0.036 0.000 0.257 186 D C -0.564 175.738 176.300 0.002 0.000 1.217 186 D CA 0.712 54.708 54.000 -0.006 0.000 0.897 186 D CB 0.394 41.190 40.800 -0.006 0.000 1.132 186 D HN 0.182 nan 8.370 nan 0.000 0.493 187 L N 2.983 124.214 121.223 0.013 0.000 2.424 187 L HA 0.384 4.703 4.340 -0.036 0.000 0.258 187 L C -2.380 174.518 176.870 0.047 0.000 0.995 187 L CA -2.191 52.662 54.840 0.023 0.000 0.821 187 L CB 2.347 44.418 42.059 0.020 0.000 1.383 187 L HN 0.019 nan 8.230 nan 0.000 0.410 191 K N 0.256 120.793 120.400 0.228 0.000 2.097 191 K HA -0.085 4.214 4.320 -0.036 0.000 0.205 191 K C 0.063 176.796 176.600 0.222 0.000 1.050 191 K CA 1.021 57.411 56.287 0.171 0.000 0.938 191 K CB 0.042 32.591 32.500 0.082 0.000 0.718 191 K HN 0.344 nan 8.250 nan 0.000 0.442 192 D N 0.837 121.464 120.400 0.377 0.000 2.347 192 D HA 0.051 4.670 4.640 -0.036 0.000 0.235 192 D C 0.927 177.199 176.300 -0.046 0.000 1.149 192 D CA -0.057 53.968 54.000 0.040 0.000 0.850 192 D CB 0.853 41.606 40.800 -0.079 0.000 1.061 192 D HN -0.046 nan 8.370 nan 0.000 0.487 193 L N 3.463 124.679 121.223 -0.011 0.000 2.349 193 L HA -0.128 4.190 4.340 -0.036 0.000 0.220 193 L C 2.361 179.198 176.870 -0.056 0.000 1.130 193 L CA 0.596 55.424 54.840 -0.019 0.000 0.791 193 L CB -0.187 41.870 42.059 -0.003 0.000 0.918 193 L HN 0.305 nan 8.230 nan 0.000 0.444 194 R N 0.268 120.717 120.500 -0.086 0.000 2.062 194 R HA -0.019 4.299 4.340 -0.036 0.000 0.226 194 R C 2.196 178.412 176.300 -0.140 0.000 1.125 194 R CA 0.995 57.041 56.100 -0.090 0.000 0.966 194 R CB -0.389 29.863 30.300 -0.080 0.000 0.861 194 R HN 0.353 nan 8.270 nan 0.000 0.433 195 R N 0.638 120.979 120.500 -0.266 0.000 2.280 195 R HA 0.071 4.390 4.340 -0.036 0.000 0.207 195 R C 1.957 178.057 176.300 -0.333 0.000 1.043 195 R CA 0.738 56.602 56.100 -0.394 0.000 1.006 195 R CB -0.126 29.729 30.300 -0.743 0.000 0.885 195 R HN 0.156 nan 8.270 nan 0.000 0.467 196 A N 1.135 123.837 122.820 -0.197 0.000 2.067 196 A HA -0.039 4.259 4.320 -0.036 0.000 0.219 196 A C 0.633 178.203 177.584 -0.024 0.000 1.158 196 A CA 0.689 52.709 52.037 -0.028 0.000 0.661 196 A CB 0.037 19.050 19.000 0.021 0.000 0.801 196 A HN 0.008 nan 8.150 nan 0.000 0.452 197 R N -0.196 120.276 120.500 -0.046 0.000 2.459 197 R HA 0.485 4.803 4.340 -0.036 0.000 0.281 197 R C 0.281 176.557 176.300 -0.040 0.000 1.050 197 R CA -0.142 55.937 56.100 -0.034 0.000 1.055 197 R CB -0.289 29.990 30.300 -0.034 0.000 1.045 197 R HN 0.216 nan 8.270 nan 0.000 0.495 198 A N 2.215 125.013 122.820 -0.037 0.000 2.522 198 A HA 0.036 4.335 4.320 -0.036 0.000 0.275 198 A C 1.504 179.049 177.584 -0.064 0.000 1.058 198 A CA 0.872 52.878 52.037 -0.052 0.000 0.880 198 A CB -0.505 18.472 19.000 -0.039 0.000 0.946 198 A HN 0.835 nan 8.150 nan 0.000 0.526 199 A N 2.978 125.735 122.820 -0.106 0.000 2.024 199 A HA 0.118 4.417 4.320 -0.036 0.000 0.220 199 A C 2.115 179.651 177.584 -0.080 0.000 1.164 199 A CA 2.027 53.997 52.037 -0.112 0.000 0.643 199 A CB -0.298 18.545 19.000 -0.261 0.000 0.806 199 A HN 1.803 nan 8.150 nan 0.000 0.451 200 A N -1.610 121.129 122.820 -0.136 0.000 2.308 200 A HA 0.253 4.551 4.320 -0.036 0.000 0.217 200 A C 1.501 179.103 177.584 0.031 0.000 1.216 200 A CA 0.479 52.506 52.037 -0.016 0.000 0.864 200 A CB 0.040 18.988 19.000 -0.086 0.000 0.902 200 A HN 0.279 nan 8.150 nan 0.000 0.499 201 E N -0.235 119.969 120.200 0.005 0.000 2.476 201 E HA 0.236 4.565 4.350 -0.036 0.000 0.199 201 E C -0.253 176.358 176.600 0.018 0.000 1.021 201 E CA 0.311 56.718 56.400 0.010 0.000 0.907 201 E CB 0.554 30.250 29.700 -0.006 0.000 0.974 201 E HN 0.387 nan 8.360 nan 0.000 0.489 202 S N -0.613 115.103 115.700 0.027 0.000 2.705 202 S HA 0.560 5.008 4.470 -0.036 0.000 0.280 202 S C -0.532 174.090 174.600 0.037 0.000 1.174 202 S CA -0.672 57.542 58.200 0.024 0.000 0.823 202 S CB 1.531 64.736 63.200 0.009 0.000 1.162 202 S HN -0.025 nan 8.310 nan 0.000 0.487 203 I N 1.943 122.528 120.570 0.026 0.000 2.328 203 I HA 0.440 4.588 4.170 -0.036 0.000 0.287 203 I C -1.105 175.020 176.117 0.013 0.000 1.012 203 I CA -0.070 61.245 61.300 0.024 0.000 1.195 203 I CB 0.587 38.597 38.000 0.017 0.000 1.350 203 I HN 0.352 nan 8.210 nan 0.000 0.464 204 I N 8.590 129.168 120.570 0.014 0.000 2.390 204 I HA 0.335 4.484 4.170 -0.036 0.000 0.283 204 I C -2.348 173.764 176.117 -0.008 0.000 1.016 204 I CA -2.039 59.259 61.300 -0.003 0.000 1.151 204 I CB 1.482 39.477 38.000 -0.009 0.000 1.293 204 I HN 0.235 nan 8.210 nan 0.000 0.458 205 P HA 0.152 nan 4.420 nan 0.000 0.268 205 P C -0.326 176.957 177.300 -0.028 0.000 1.205 205 P CA 0.082 63.173 63.100 -0.015 0.000 0.771 205 P CB 0.960 32.652 31.700 -0.014 0.000 0.858 206 T N 0.084 114.620 114.554 -0.031 0.000 2.802 206 T HA 0.520 4.848 4.350 -0.036 0.000 0.311 206 T C -0.765 173.911 174.700 -0.038 0.000 1.405 206 T CA -0.490 61.584 62.100 -0.044 0.000 1.016 206 T CB 0.715 69.546 68.868 -0.062 0.000 1.352 206 T HN 0.440 nan 8.240 nan 0.000 0.498 207 T N 0.039 114.570 114.554 -0.038 0.000 2.849 207 T HA 0.679 5.008 4.350 -0.036 0.000 0.284 207 T C 0.051 174.727 174.700 -0.041 0.000 1.004 207 T CA -0.493 61.587 62.100 -0.032 0.000 1.021 207 T CB 1.382 70.235 68.868 -0.024 0.000 1.013 207 T HN 0.733 nan 8.240 nan 0.000 0.527 208 T N -1.123 113.410 114.554 -0.036 0.000 2.923 208 T HA 0.601 4.930 4.350 -0.036 0.000 0.311 208 T C 0.717 175.396 174.700 -0.035 0.000 1.183 208 T CA -0.144 61.931 62.100 -0.041 0.000 1.020 208 T CB 1.247 70.092 68.868 -0.039 0.000 1.165 208 T HN 0.924 nan 8.240 nan 0.000 0.482 209 G N 0.987 109.764 108.800 -0.037 0.000 3.159 209 G HA2 0.440 4.378 3.960 -0.036 0.000 0.232 209 G HA3 0.440 4.378 3.960 -0.036 0.000 0.232 209 G C 1.449 176.324 174.900 -0.042 0.000 1.116 209 G CA 0.626 45.706 45.100 -0.034 0.000 0.767 209 G HN 0.962 nan 8.290 nan 0.000 0.547 210 A N 1.187 123.979 122.820 -0.046 0.000 1.978 210 A HA 0.239 4.538 4.320 -0.036 0.000 0.220 210 A C 2.682 180.225 177.584 -0.069 0.000 1.170 210 A CA 2.199 54.200 52.037 -0.059 0.000 0.636 210 A CB -0.478 18.489 19.000 -0.055 0.000 0.810 210 A HN 0.634 nan 8.150 nan 0.000 0.448 211 A N -0.192 122.591 122.820 -0.061 0.000 1.841 211 A HA -0.113 4.185 4.320 -0.036 0.000 0.214 211 A C 2.099 179.641 177.584 -0.069 0.000 1.195 211 A CA 1.781 53.776 52.037 -0.070 0.000 0.611 211 A CB -0.469 18.499 19.000 -0.054 0.000 0.835 211 A HN 0.480 nan 8.150 nan 0.000 0.443 212 K N -0.175 120.193 120.400 -0.054 0.000 2.103 212 K HA -0.043 4.256 4.320 -0.036 0.000 0.207 212 K C 1.931 178.501 176.600 -0.050 0.000 1.048 212 K CA 1.097 57.355 56.287 -0.048 0.000 0.930 212 K CB -0.294 32.184 32.500 -0.036 0.000 0.716 212 K HN 0.438 nan 8.250 nan 0.000 0.444 213 A N 0.640 123.430 122.820 -0.051 0.000 2.248 213 A HA -0.046 4.253 4.320 -0.036 0.000 0.210 213 A C 2.005 179.553 177.584 -0.060 0.000 1.174 213 A CA 0.781 52.789 52.037 -0.048 0.000 0.750 213 A CB -0.318 18.657 19.000 -0.042 0.000 0.780 213 A HN 0.066 nan 8.150 nan 0.000 0.478 214 V N -0.502 119.366 119.914 -0.078 0.000 2.548 214 V HA -0.190 3.908 4.120 -0.036 0.000 0.249 214 V C 2.929 178.974 176.094 -0.082 0.000 1.055 214 V CA 1.556 63.799 62.300 -0.095 0.000 1.065 214 V CB -0.931 30.815 31.823 -0.129 0.000 0.681 214 V HN 0.590 nan 8.190 nan 0.000 0.462 215 A N -0.338 122.439 122.820 -0.073 0.000 2.076 215 A HA -0.142 4.156 4.320 -0.036 0.000 0.220 215 A C 2.204 179.760 177.584 -0.047 0.000 1.160 215 A CA 1.489 53.489 52.037 -0.063 0.000 0.653 215 A CB -0.451 18.516 19.000 -0.055 0.000 0.801 215 A HN 0.518 nan 8.150 nan 0.000 0.455 216 L N -0.475 120.723 121.223 -0.043 0.000 2.109 216 L HA -0.120 4.199 4.340 -0.036 0.000 0.207 216 L C 2.524 179.372 176.870 -0.036 0.000 1.086 216 L CA 1.514 56.334 54.840 -0.034 0.000 0.760 216 L CB -0.165 41.876 42.059 -0.031 0.000 0.910 216 L HN 0.479 nan 8.230 nan 0.000 0.437 217 V N -3.855 116.033 119.914 -0.043 0.000 3.125 217 V HA 0.125 4.223 4.120 -0.036 0.000 0.249 217 V C 0.905 176.976 176.094 -0.038 0.000 1.113 217 V CA 0.166 62.441 62.300 -0.041 0.000 1.106 217 V CB 0.153 31.947 31.823 -0.048 0.000 0.768 217 V HN 0.171 nan 8.190 nan 0.000 0.468 218 L N 1.107 122.302 121.223 -0.047 0.000 2.470 218 L HA 0.458 4.776 4.340 -0.036 0.000 0.253 218 L C -1.951 174.888 176.870 -0.051 0.000 1.163 218 L CA -1.487 53.328 54.840 -0.043 0.000 0.932 218 L CB 1.622 43.645 42.059 -0.060 0.000 1.213 218 L HN 0.019 nan 8.230 nan 0.000 0.485 219 P HA -0.227 nan 4.420 nan 0.000 0.217 219 P C 1.236 178.513 177.300 -0.038 0.000 1.148 219 P CA 1.270 64.353 63.100 -0.028 0.000 0.834 219 P CB 0.348 32.042 31.700 -0.010 0.000 0.783 220 E N -0.926 119.253 120.200 -0.036 0.000 2.409 220 E HA -0.079 4.249 4.350 -0.036 0.000 0.198 220 E C 1.295 177.802 176.600 -0.155 0.000 1.024 220 E CA 0.609 56.981 56.400 -0.046 0.000 0.861 220 E CB -0.290 29.446 29.700 0.059 0.000 0.788 220 E HN 0.326 nan 8.360 nan 0.000 0.521 221 L N 0.628 121.738 121.223 -0.187 0.000 2.628 221 L HA 0.094 4.412 4.340 -0.036 0.000 0.229 221 L C 0.634 177.430 176.870 -0.124 0.000 1.137 221 L CA -0.332 54.379 54.840 -0.215 0.000 0.909 221 L CB 0.109 42.017 42.059 -0.250 0.000 1.137 221 L HN -0.205 nan 8.230 nan 0.000 0.470 222 K N 1.848 122.196 120.400 -0.088 0.000 2.466 222 K HA 0.089 4.387 4.320 -0.036 0.000 0.278 222 K C 1.151 177.721 176.600 -0.050 0.000 1.048 222 K CA 0.719 56.972 56.287 -0.057 0.000 1.088 222 K CB -0.236 32.239 32.500 -0.042 0.000 0.884 222 K HN 0.294 nan 8.250 nan 0.000 0.478 223 G N 3.980 112.753 108.800 -0.044 0.000 2.168 223 G HA2 -0.341 3.598 3.960 -0.036 0.000 0.257 223 G HA3 -0.341 3.598 3.960 -0.036 0.000 0.257 223 G C 0.494 175.371 174.900 -0.039 0.000 0.997 223 G CA 0.933 46.012 45.100 -0.036 0.000 0.708 223 G HN 0.688 nan 8.290 nan 0.000 0.520 224 K N -1.130 119.238 120.400 -0.054 0.000 2.391 224 K HA 0.453 4.752 4.320 -0.036 0.000 0.197 224 K C 0.830 177.399 176.600 -0.052 0.000 1.087 224 K CA 0.167 56.422 56.287 -0.053 0.000 1.012 224 K CB 0.670 33.125 32.500 -0.075 0.000 0.925 224 K HN 0.394 nan 8.250 nan 0.000 0.547 225 L N 0.782 121.969 121.223 -0.059 0.000 2.354 225 L HA 0.470 4.788 4.340 -0.036 0.000 0.269 225 L C -0.703 176.139 176.870 -0.046 0.000 1.005 225 L CA -1.100 53.706 54.840 -0.056 0.000 0.819 225 L CB 1.613 43.626 42.059 -0.078 0.000 1.311 225 L HN -0.051 nan 8.230 nan 0.000 0.423 226 N N -0.090 118.587 118.700 -0.038 0.000 2.823 226 N HA 0.827 5.545 4.740 -0.036 0.000 0.251 226 N C -1.174 174.320 175.510 -0.027 0.000 1.392 226 N CA -0.088 52.944 53.050 -0.031 0.000 0.864 226 N CB 2.788 41.261 38.487 -0.025 0.000 1.481 226 N HN 0.821 nan 8.380 nan 0.000 0.508 227 G N -0.292 108.494 108.800 -0.023 0.000 2.441 227 G HA2 0.585 4.524 3.960 -0.036 0.000 0.294 227 G HA3 0.585 4.524 3.960 -0.036 0.000 0.294 227 G C -1.551 173.339 174.900 -0.017 0.000 1.393 227 G CA -0.431 44.658 45.100 -0.018 0.000 0.796 227 G HN 0.707 nan 8.290 nan 0.000 0.494 228 M N -0.942 118.650 119.600 -0.012 0.000 2.755 228 M HA 0.908 5.367 4.480 -0.036 0.000 0.273 228 M C -1.090 175.206 176.300 -0.007 0.000 1.278 228 M CA -0.996 54.296 55.300 -0.013 0.000 0.819 228 M CB 1.857 34.450 32.600 -0.012 0.000 1.694 228 M HN 1.655 nan 8.290 nan 0.000 0.460 229 A N 1.653 124.466 122.820 -0.012 0.000 2.430 229 A HA 0.955 5.254 4.320 -0.036 0.000 0.300 229 A C -1.171 176.413 177.584 0.000 0.000 1.124 229 A CA -0.992 51.044 52.037 -0.001 0.000 0.766 229 A CB 2.012 20.990 19.000 -0.037 0.000 1.328 229 A HN 0.920 nan 8.150 nan 0.000 0.424 230 M N 2.459 122.072 119.600 0.022 0.000 2.090 230 M HA 0.345 4.804 4.480 -0.036 0.000 0.277 230 M C -0.851 175.479 176.300 0.050 0.000 0.935 230 M CA -0.619 54.694 55.300 0.022 0.000 0.966 230 M CB 1.626 34.237 32.600 0.018 0.000 1.635 230 M HN 0.588 nan 8.290 nan 0.000 0.446 231 R N 2.240 122.766 120.500 0.045 0.000 2.390 231 R HA 0.627 4.945 4.340 -0.036 0.000 0.291 231 R C -0.111 176.242 176.300 0.088 0.000 1.070 231 R CA -0.298 55.857 56.100 0.091 0.000 1.014 231 R CB 1.150 31.503 30.300 0.090 0.000 1.007 231 R HN 0.664 nan 8.270 nan 0.000 0.466 232 V N -0.134 119.834 119.914 0.091 0.000 3.158 232 V HA 0.563 4.661 4.120 -0.036 0.000 0.315 232 V C -2.383 173.784 176.094 0.122 0.000 1.148 232 V CA -2.693 59.654 62.300 0.079 0.000 1.042 232 V CB 2.229 34.075 31.823 0.039 0.000 1.101 232 V HN 0.456 nan 8.190 nan 0.000 0.448 233 P HA 0.211 nan 4.420 nan 0.000 0.238 233 P C -0.279 177.065 177.300 0.073 0.000 1.714 233 P CA 0.450 63.687 63.100 0.229 0.000 0.908 233 P CB -0.805 30.997 31.700 0.170 0.000 1.893 234 T N -3.623 110.812 114.554 -0.198 0.000 2.893 234 T HA 0.467 4.795 4.350 -0.036 0.000 0.293 234 T C -2.485 171.730 174.700 -0.809 0.000 1.027 234 T CA -2.499 59.401 62.100 -0.332 0.000 0.988 234 T CB 2.529 71.295 68.868 -0.170 0.000 1.043 234 T HN -0.218 nan 8.240 nan 0.000 0.461 235 P HA 0.193 nan 4.420 nan 0.000 0.235 235 P C -0.039 177.041 177.300 -0.366 0.000 1.177 235 P CA 0.464 63.185 63.100 -0.632 0.000 0.785 235 P CB 0.073 31.630 31.700 -0.238 0.000 0.885 236 N N -1.525 116.997 118.700 -0.297 0.000 3.171 236 N HA 0.320 5.039 4.740 -0.036 0.000 0.239 236 N C -1.968 173.416 175.510 -0.210 0.000 1.275 236 N CA -0.340 52.577 53.050 -0.221 0.000 0.920 236 N CB 1.062 39.439 38.487 -0.183 0.000 1.554 236 N HN -0.279 nan 8.380 nan 0.000 0.504 237 V N 0.352 120.125 119.914 -0.234 0.000 3.288 237 V HA -0.055 4.043 4.120 -0.036 0.000 0.473 237 V C -0.677 175.226 176.094 -0.318 0.000 0.682 237 V CA 0.153 62.328 62.300 -0.208 0.000 2.015 237 V CB -1.351 30.442 31.823 -0.050 0.000 2.472 237 V HN 0.819 nan 8.190 nan 0.000 0.499 238 S N 2.268 117.638 115.700 -0.550 0.000 2.704 238 S HA 0.935 5.384 4.470 -0.036 0.000 0.296 238 S C -0.543 173.846 174.600 -0.352 0.000 1.138 238 S CA -0.298 57.536 58.200 -0.609 0.000 0.875 238 S CB 2.556 65.101 63.200 -1.091 0.000 1.151 238 S HN 1.877 nan 8.310 nan 0.000 0.500 239 V N 1.306 121.100 119.914 -0.199 0.000 2.733 239 V HA 0.633 4.731 4.120 -0.036 0.000 0.306 239 V C -1.427 174.649 176.094 -0.029 0.000 1.084 239 V CA -0.439 61.721 62.300 -0.232 0.000 0.905 239 V CB 1.671 33.041 31.823 -0.754 0.000 1.010 239 V HN 0.679 nan 8.190 nan 0.000 0.424 240 V N 5.415 125.354 119.914 0.042 0.000 2.481 240 V HA 0.523 4.621 4.120 -0.036 0.000 0.286 240 V C -0.506 175.584 176.094 -0.006 0.000 1.042 240 V CA -0.212 62.138 62.300 0.083 0.000 0.928 240 V CB 1.838 33.764 31.823 0.171 0.000 0.986 240 V HN 0.994 nan 8.190 nan 0.000 0.462 241 D N 4.377 124.780 120.400 0.005 0.000 2.462 241 D HA 0.409 5.028 4.640 -0.036 0.000 0.245 241 D C -1.095 175.226 176.300 0.035 0.000 1.122 241 D CA -0.347 53.638 54.000 -0.025 0.000 0.864 241 D CB 1.509 42.272 40.800 -0.062 0.000 1.098 241 D HN 0.323 nan 8.370 nan 0.000 0.541 242 L N 4.598 125.869 121.223 0.080 0.000 2.296 242 L HA 0.570 4.888 4.340 -0.036 0.000 0.286 242 L C -1.367 175.539 176.870 0.061 0.000 1.023 242 L CA -0.666 54.240 54.840 0.109 0.000 0.812 242 L CB 1.749 43.954 42.059 0.245 0.000 1.223 242 L HN 0.223 nan 8.230 nan 0.000 0.421 243 V N 5.322 125.257 119.914 0.035 0.000 2.357 243 V HA 0.888 4.987 4.120 -0.036 0.000 0.284 243 V C 0.076 176.182 176.094 0.020 0.000 1.018 243 V CA -0.149 62.161 62.300 0.017 0.000 0.841 243 V CB 0.853 32.677 31.823 0.003 0.000 0.991 243 V HN 0.961 nan 8.190 nan 0.000 0.437 244 A N 3.805 126.639 122.820 0.023 0.000 2.498 244 A HA 0.875 5.173 4.320 -0.036 0.000 0.298 244 A C -0.943 176.651 177.584 0.017 0.000 1.075 244 A CA -0.645 51.408 52.037 0.026 0.000 0.714 244 A CB 1.903 20.933 19.000 0.050 0.000 1.299 244 A HN 0.568 nan 8.150 nan 0.000 0.407 245 E N 1.178 121.390 120.200 0.020 0.000 2.081 245 E HA 0.538 4.866 4.350 -0.036 0.000 0.281 245 E C -0.904 175.720 176.600 0.039 0.000 0.986 245 E CA -0.344 56.067 56.400 0.018 0.000 0.796 245 E CB 0.591 30.300 29.700 0.016 0.000 1.085 245 E HN 0.461 nan 8.360 nan 0.000 0.398 246 L N 2.855 124.100 121.223 0.037 0.000 2.469 246 L HA 0.293 4.612 4.340 -0.036 0.000 0.253 246 L C 1.645 178.558 176.870 0.073 0.000 1.143 246 L CA 0.286 55.171 54.840 0.075 0.000 0.804 246 L CB 0.562 42.645 42.059 0.040 0.000 1.214 246 L HN 0.584 nan 8.230 nan 0.000 0.476 247 E N -0.132 120.132 120.200 0.107 0.000 2.166 247 E HA 0.045 4.373 4.350 -0.036 0.000 0.192 247 E C -0.230 176.414 176.600 0.074 0.000 0.967 247 E CA 0.378 56.827 56.400 0.082 0.000 0.840 247 E CB 0.315 30.064 29.700 0.082 0.000 0.795 247 E HN 0.438 nan 8.360 nan 0.000 0.470 248 K N 1.850 122.314 120.400 0.107 0.000 2.098 248 K HA 0.225 4.524 4.320 -0.036 0.000 0.261 248 K C -0.123 176.508 176.600 0.052 0.000 0.987 248 K CA -0.261 56.084 56.287 0.097 0.000 0.916 248 K CB 1.055 33.657 32.500 0.170 0.000 1.039 248 K HN 0.001 nan 8.250 nan 0.000 0.455 249 E N 1.686 121.905 120.200 0.033 0.000 2.259 249 E HA 0.253 4.582 4.350 -0.036 0.000 0.281 249 E C -0.081 176.510 176.600 -0.014 0.000 1.027 249 E CA -0.646 55.753 56.400 -0.002 0.000 0.838 249 E CB 1.266 30.966 29.700 -0.000 0.000 1.066 249 E HN 0.379 nan 8.360 nan 0.000 0.401 250 V N -0.751 119.119 119.914 -0.073 0.000 3.156 250 V HA 0.713 4.812 4.120 -0.036 0.000 0.310 250 V C -0.161 175.874 176.094 -0.099 0.000 1.234 250 V CA -0.854 61.378 62.300 -0.113 0.000 1.065 250 V CB 1.689 33.304 31.823 -0.347 0.000 1.088 250 V HN 0.828 nan 8.190 nan 0.000 0.451 251 T N -2.251 112.249 114.554 -0.090 0.000 2.940 251 T HA 0.619 4.947 4.350 -0.036 0.000 0.288 251 T C 0.757 175.413 174.700 -0.074 0.000 1.045 251 T CA -0.011 62.054 62.100 -0.059 0.000 1.018 251 T CB 1.509 70.365 68.868 -0.019 0.000 1.151 251 T HN 0.733 nan 8.240 nan 0.000 0.529 252 V N 1.292 121.179 119.914 -0.044 0.000 2.358 252 V HA -0.093 4.006 4.120 -0.036 0.000 0.246 252 V C 2.609 178.706 176.094 0.005 0.000 1.047 252 V CA 2.020 64.303 62.300 -0.028 0.000 1.035 252 V CB -1.072 30.743 31.823 -0.013 0.000 0.658 252 V HN 0.915 nan 8.190 nan 0.000 0.452 253 E N 0.436 120.644 120.200 0.013 0.000 2.077 253 E HA -0.210 4.118 4.350 -0.036 0.000 0.193 253 E C 2.138 178.763 176.600 0.042 0.000 0.989 253 E CA 1.460 57.880 56.400 0.034 0.000 0.800 253 E CB -0.283 29.434 29.700 0.029 0.000 0.746 253 E HN 0.687 nan 8.360 nan 0.000 0.452 254 E N 0.320 120.541 120.200 0.034 0.000 2.072 254 E HA -0.130 4.199 4.350 -0.036 0.000 0.191 254 E C 2.121 178.803 176.600 0.136 0.000 0.985 254 E CA 1.077 57.528 56.400 0.085 0.000 0.801 254 E CB -0.046 29.717 29.700 0.105 0.000 0.750 254 E HN 0.038 nan 8.360 nan 0.000 0.452 255 V N 2.133 122.059 119.914 0.019 0.000 2.295 255 V HA -0.254 3.845 4.120 -0.036 0.000 0.246 255 V C 1.771 177.938 176.094 0.123 0.000 1.049 255 V CA 1.771 64.086 62.300 0.025 0.000 1.024 255 V CB -0.441 31.298 31.823 -0.141 0.000 0.648 255 V HN 0.282 nan 8.190 nan 0.000 0.447 256 N N 0.162 118.925 118.700 0.104 0.000 2.331 256 N HA -0.012 4.706 4.740 -0.036 0.000 0.180 256 N C 1.766 177.280 175.510 0.007 0.000 1.019 256 N CA 1.362 54.509 53.050 0.162 0.000 0.881 256 N CB -0.295 38.352 38.487 0.266 0.000 0.972 256 N HN 0.492 nan 8.380 nan 0.000 0.435 257 A N 0.803 123.630 122.820 0.011 0.000 1.929 257 A HA 0.166 4.464 4.320 -0.036 0.000 0.216 257 A C 2.327 179.886 177.584 -0.042 0.000 1.176 257 A CA 1.461 53.464 52.037 -0.056 0.000 0.628 257 A CB -0.614 18.383 19.000 -0.006 0.000 0.816 257 A HN 0.263 nan 8.150 nan 0.000 0.444 258 A N 0.198 123.056 122.820 0.064 0.000 1.858 258 A HA -0.076 4.222 4.320 -0.036 0.000 0.216 258 A C 2.146 179.741 177.584 0.020 0.000 1.190 258 A CA 1.624 53.699 52.037 0.063 0.000 0.617 258 A CB -0.758 18.356 19.000 0.189 0.000 0.827 258 A HN 0.461 nan 8.150 nan 0.000 0.443 259 L N -0.450 120.807 121.223 0.056 0.000 2.012 259 L HA -0.214 4.105 4.340 -0.036 0.000 0.210 259 L C 2.605 179.412 176.870 -0.105 0.000 1.073 259 L CA 2.083 56.953 54.840 0.050 0.000 0.748 259 L CB -0.494 41.657 42.059 0.153 0.000 0.891 259 L HN 0.460 nan 8.230 nan 0.000 0.431 260 K N 0.442 120.588 120.400 -0.424 0.000 2.063 260 K HA -0.216 4.082 4.320 -0.036 0.000 0.208 260 K C 2.192 178.624 176.600 -0.279 0.000 1.048 260 K CA 1.390 57.253 56.287 -0.707 0.000 0.928 260 K CB -0.159 31.634 32.500 -1.178 0.000 0.713 260 K HN 0.272 nan 8.250 nan 0.000 0.442 261 A N 1.173 123.883 122.820 -0.183 0.000 1.892 261 A HA -0.189 4.109 4.320 -0.036 0.000 0.218 261 A C 2.372 179.922 177.584 -0.057 0.000 1.188 261 A CA 2.206 54.186 52.037 -0.096 0.000 0.631 261 A CB -1.019 17.939 19.000 -0.070 0.000 0.822 261 A HN 0.524 nan 8.150 nan 0.000 0.447 262 A N -0.303 122.493 122.820 -0.039 0.000 1.877 262 A HA 0.137 4.435 4.320 -0.036 0.000 0.216 262 A C 2.529 180.120 177.584 0.012 0.000 1.186 262 A CA 2.282 54.317 52.037 -0.004 0.000 0.620 262 A CB -1.101 17.912 19.000 0.022 0.000 0.822 262 A HN 1.178 nan 8.150 nan 0.000 0.443 263 A N -0.575 122.256 122.820 0.018 0.000 1.972 263 A HA -0.160 4.138 4.320 -0.036 0.000 0.219 263 A C 1.899 179.503 177.584 0.033 0.000 1.169 263 A CA 1.720 53.787 52.037 0.050 0.000 0.635 263 A CB -0.387 18.668 19.000 0.090 0.000 0.810 263 A HN 0.652 nan 8.150 nan 0.000 0.446 264 E N -1.247 118.954 120.200 0.002 0.000 2.415 264 E HA 0.147 4.476 4.350 -0.036 0.000 0.197 264 E C 1.538 178.137 176.600 -0.001 0.000 1.007 264 E CA 0.247 56.647 56.400 0.001 0.000 0.890 264 E CB 0.217 29.906 29.700 -0.018 0.000 0.891 264 E HN 0.572 nan 8.360 nan 0.000 0.496 265 G N 0.733 109.530 108.800 -0.005 0.000 3.374 265 G HA2 -0.066 3.873 3.960 -0.036 0.000 0.200 265 G HA3 -0.066 3.873 3.960 -0.036 0.000 0.200 265 G C 0.890 175.791 174.900 0.002 0.000 1.801 265 G CA -0.047 45.051 45.100 -0.004 0.000 0.842 265 G HN 0.090 nan 8.290 nan 0.000 0.688 266 E N -0.305 119.895 120.200 -0.001 0.000 2.065 266 E HA -0.117 4.211 4.350 -0.036 0.000 0.201 266 E C 2.241 178.844 176.600 0.006 0.000 1.016 266 E CA 1.062 57.462 56.400 0.001 0.000 0.818 266 E CB -0.234 29.463 29.700 -0.004 0.000 0.749 266 E HN 0.314 nan 8.360 nan 0.000 0.453 267 L N 0.832 122.063 121.223 0.014 0.000 2.591 267 L HA 0.071 4.389 4.340 -0.036 0.000 0.228 267 L C 0.966 177.855 176.870 0.031 0.000 1.133 267 L CA -0.159 54.695 54.840 0.024 0.000 0.880 267 L CB -0.118 41.964 42.059 0.038 0.000 1.033 267 L HN 0.029 nan 8.230 nan 0.000 0.450 268 K N 0.759 121.176 120.400 0.027 0.000 2.543 268 K HA 0.016 4.314 4.320 -0.036 0.000 0.279 268 K C 1.209 177.827 176.600 0.030 0.000 1.001 268 K CA 1.148 57.453 56.287 0.031 0.000 1.088 268 K CB 0.173 32.687 32.500 0.023 0.000 0.863 268 K HN 0.251 nan 8.250 nan 0.000 0.488 269 G N 3.303 112.126 108.800 0.037 0.000 2.284 269 G HA2 -0.266 3.672 3.960 -0.036 0.000 0.230 269 G HA3 -0.266 3.672 3.960 -0.036 0.000 0.230 269 G C 0.572 175.496 174.900 0.040 0.000 1.021 269 G CA 0.299 45.419 45.100 0.033 0.000 0.619 269 G HN 0.553 nan 8.290 nan 0.000 0.510 270 I N -0.177 120.419 120.570 0.044 0.000 2.899 270 I HA 0.485 4.634 4.170 -0.036 0.000 0.257 270 I C 0.804 176.967 176.117 0.078 0.000 1.115 270 I CA 0.343 61.673 61.300 0.051 0.000 1.451 270 I CB 0.188 38.207 38.000 0.031 0.000 1.251 270 I HN 0.232 nan 8.210 nan 0.000 0.456 271 L N 0.850 122.123 121.223 0.084 0.000 2.307 271 L HA 0.809 5.128 4.340 -0.036 0.000 0.284 271 L C -0.340 176.601 176.870 0.119 0.000 1.023 271 L CA -0.376 54.532 54.840 0.114 0.000 0.810 271 L CB 1.039 43.171 42.059 0.123 0.000 1.231 271 L HN 0.114 nan 8.230 nan 0.000 0.423 272 A N 4.150 127.054 122.820 0.140 0.000 2.386 272 A HA 0.694 4.992 4.320 -0.036 0.000 0.308 272 A C -1.968 175.748 177.584 0.221 0.000 1.128 272 A CA -0.465 51.669 52.037 0.162 0.000 0.789 272 A CB 1.110 20.199 19.000 0.148 0.000 1.325 272 A HN 0.716 nan 8.150 nan 0.000 0.437 273 Y N 0.626 120.967 120.300 0.069 0.000 2.373 273 Y HA 0.611 5.141 4.550 -0.034 0.000 0.336 273 Y C -0.295 175.650 175.900 0.075 0.000 0.979 273 Y CA -0.277 57.860 58.100 0.061 0.000 1.080 273 Y CB 1.956 40.442 38.460 0.044 0.000 1.190 273 Y HN 0.654 nan 8.280 nan 0.000 0.446 274 S N 4.225 119.714 115.700 -0.351 0.000 2.502 274 S HA 0.331 4.780 4.470 -0.036 0.000 0.304 274 S C -0.226 174.156 174.600 -0.364 0.000 1.097 274 S CA -0.574 57.494 58.200 -0.220 0.000 1.045 274 S CB 1.289 64.498 63.200 0.015 0.000 1.019 274 S HN 0.905 nan 8.310 nan 0.000 0.481 275 E N 2.108 122.177 120.200 -0.218 0.000 2.499 275 E HA 0.189 4.517 4.350 -0.036 0.000 0.199 275 E C -0.358 176.203 176.600 -0.064 0.000 1.016 275 E CA 0.056 56.364 56.400 -0.153 0.000 0.933 275 E CB 0.474 30.138 29.700 -0.059 0.000 1.050 275 E HN 0.619 nan 8.360 nan 0.000 0.462 276 E N 1.265 121.436 120.200 -0.049 0.000 2.214 276 E HA 0.191 4.520 4.350 -0.036 0.000 0.274 276 E C -2.334 174.263 176.600 -0.005 0.000 0.977 276 E CA -2.254 54.127 56.400 -0.031 0.000 0.827 276 E CB 1.301 30.969 29.700 -0.054 0.000 1.130 276 E HN -0.035 nan 8.360 nan 0.000 0.394 277 P HA 0.130 nan 4.420 nan 0.000 0.237 277 P C -0.607 176.693 177.300 -0.000 0.000 1.788 277 P CA 0.252 63.365 63.100 0.021 0.000 1.061 277 P CB -0.172 31.535 31.700 0.010 0.000 1.967 278 L N 1.612 122.832 121.223 -0.005 0.000 2.416 278 L HA 0.654 4.973 4.340 -0.036 0.000 0.263 278 L C 1.035 177.853 176.870 -0.086 0.000 1.065 278 L CA -1.250 53.518 54.840 -0.119 0.000 0.798 278 L CB 1.269 43.156 42.059 -0.286 0.000 1.267 278 L HN 0.029 nan 8.230 nan 0.000 0.467 279 V N -2.955 116.822 119.914 -0.228 0.000 3.126 279 V HA 0.395 4.494 4.120 -0.036 0.000 0.314 279 V C 0.926 176.721 176.094 -0.498 0.000 1.138 279 V CA 0.047 62.224 62.300 -0.205 0.000 1.034 279 V CB 1.514 33.305 31.823 -0.053 0.000 1.075 279 V HN 0.926 nan 8.190 nan 0.000 0.442 280 S N 0.910 116.397 115.700 -0.356 0.000 2.378 280 S HA -0.260 4.188 4.470 -0.036 0.000 0.229 280 S C 1.805 176.308 174.600 -0.162 0.000 1.052 280 S CA 1.978 60.045 58.200 -0.222 0.000 1.084 280 S CB -0.834 62.461 63.200 0.158 0.000 0.950 280 S HN 0.843 nan 8.310 nan 0.000 0.440 281 R N 1.666 122.085 120.500 -0.134 0.000 2.211 281 R HA -0.057 4.261 4.340 -0.036 0.000 0.240 281 R C 1.529 177.716 176.300 -0.189 0.000 1.144 281 R CA 1.400 57.420 56.100 -0.133 0.000 0.992 281 R CB -1.100 29.135 30.300 -0.108 0.000 0.869 281 R HN 0.632 nan 8.270 nan 0.000 0.462 282 D N -0.806 119.416 120.400 -0.297 0.000 2.312 282 D HA -0.117 4.501 4.640 -0.036 0.000 0.211 282 D C 0.952 176.897 176.300 -0.592 0.000 0.964 282 D CA 0.912 54.641 54.000 -0.452 0.000 0.877 282 D CB -0.009 40.435 40.800 -0.593 0.000 0.924 282 D HN 0.304 nan 8.370 nan 0.000 0.515 283 Y N 0.076 120.192 120.300 -0.307 0.000 2.458 283 Y HA 0.126 4.659 4.550 -0.027 0.000 0.256 283 Y C 0.629 176.457 175.900 -0.121 0.000 1.159 283 Y CA -0.636 57.332 58.100 -0.219 0.000 1.261 283 Y CB -0.052 38.251 38.460 -0.263 0.000 1.119 283 Y HN -0.211 nan 8.280 nan 0.000 0.524 284 N N 0.641 119.327 118.700 -0.023 0.000 2.452 284 N HA 0.310 5.028 4.740 -0.036 0.000 0.266 284 N C 0.986 176.489 175.510 -0.011 0.000 1.209 284 N CA 1.492 54.526 53.050 -0.027 0.000 0.929 284 N CB 0.371 38.809 38.487 -0.082 0.000 1.063 284 N HN 0.464 nan 8.380 nan 0.000 0.472 285 G N 1.488 110.317 108.800 0.049 0.000 2.176 285 G HA2 -0.257 3.681 3.960 -0.036 0.000 0.232 285 G HA3 -0.257 3.681 3.960 -0.036 0.000 0.232 285 G C 0.111 175.025 174.900 0.024 0.000 0.986 285 G CA 0.194 45.330 45.100 0.061 0.000 0.643 285 G HN 0.875 nan 8.290 nan 0.000 0.522 286 S N 0.789 116.515 115.700 0.044 0.000 2.510 286 S HA 0.482 4.930 4.470 -0.036 0.000 0.279 286 S C 1.730 176.340 174.600 0.018 0.000 1.284 286 S CA 1.176 59.405 58.200 0.048 0.000 1.059 286 S CB 1.066 64.365 63.200 0.165 0.000 0.901 286 S HN 1.232 nan 8.310 nan 0.000 0.491 287 T N 2.043 116.545 114.554 -0.087 0.000 3.100 287 T HA 0.144 4.472 4.350 -0.036 0.000 0.253 287 T C 0.873 175.544 174.700 -0.048 0.000 1.118 287 T CA 0.360 62.330 62.100 -0.216 0.000 1.058 287 T CB -0.773 67.750 68.868 -0.575 0.000 0.953 287 T HN 0.719 nan 8.240 nan 0.000 0.515 288 V N -0.235 119.700 119.914 0.033 0.000 3.264 288 V HA 0.475 4.574 4.120 -0.036 0.000 0.304 288 V C 1.276 177.442 176.094 0.120 0.000 1.086 288 V CA -0.326 62.019 62.300 0.075 0.000 1.090 288 V CB 0.895 32.773 31.823 0.091 0.000 1.112 288 V HN 0.211 nan 8.190 nan 0.000 0.472 289 S N 0.250 116.019 115.700 0.114 0.000 2.439 289 S HA 0.146 4.594 4.470 -0.036 0.000 0.224 289 S C 0.852 175.530 174.600 0.129 0.000 1.029 289 S CA 0.929 59.205 58.200 0.126 0.000 0.946 289 S CB 0.050 63.302 63.200 0.085 0.000 0.797 289 S HN 0.944 nan 8.310 nan 0.000 0.504 290 S N 0.566 116.347 115.700 0.137 0.000 2.566 290 S HA 0.509 4.957 4.470 -0.036 0.000 0.273 290 S C -1.383 173.296 174.600 0.131 0.000 1.157 290 S CA -0.541 57.747 58.200 0.146 0.000 0.938 290 S CB 1.661 64.985 63.200 0.206 0.000 1.087 290 S HN 0.102 nan 8.310 nan 0.000 0.474 291 T N 5.162 119.778 114.554 0.103 0.000 2.815 291 T HA 0.431 4.759 4.350 -0.036 0.000 0.289 291 T C -0.245 174.475 174.700 0.032 0.000 1.000 291 T CA -0.535 61.629 62.100 0.106 0.000 0.958 291 T CB 0.445 69.408 68.868 0.159 0.000 0.944 291 T HN 0.504 nan 8.240 nan 0.000 0.442 292 I N 2.924 123.498 120.570 0.008 0.000 2.533 292 I HA 0.108 4.256 4.170 -0.036 0.000 0.284 292 I C 0.806 176.867 176.117 -0.093 0.000 1.109 292 I CA -0.379 60.858 61.300 -0.105 0.000 1.412 292 I CB 0.250 38.239 38.000 -0.018 0.000 1.396 292 I HN 0.716 nan 8.210 nan 0.000 0.543 293 D N 5.323 125.666 120.400 -0.094 0.000 2.558 293 D HA 0.379 4.998 4.640 -0.036 0.000 0.221 293 D C 1.285 177.523 176.300 -0.105 0.000 1.143 293 D CA -0.071 53.934 54.000 0.010 0.000 1.010 293 D CB 0.715 41.546 40.800 0.051 0.000 1.068 293 D HN 0.634 nan 8.370 nan 0.000 0.511 294 A N 3.181 125.868 122.820 -0.223 0.000 1.958 294 A HA -0.209 4.089 4.320 -0.036 0.000 0.221 294 A C 2.039 179.566 177.584 -0.095 0.000 1.178 294 A CA 1.090 52.989 52.037 -0.230 0.000 0.642 294 A CB -0.570 18.066 19.000 -0.608 0.000 0.816 294 A HN 0.674 nan 8.150 nan 0.000 0.453 295 L N -0.347 120.836 121.223 -0.067 0.000 2.353 295 L HA -0.110 4.208 4.340 -0.036 0.000 0.220 295 L C 2.054 178.913 176.870 -0.020 0.000 1.133 295 L CA 1.132 55.958 54.840 -0.024 0.000 0.798 295 L CB -0.216 41.840 42.059 -0.004 0.000 0.922 295 L HN 0.311 nan 8.230 nan 0.000 0.445 296 S N -1.778 113.901 115.700 -0.036 0.000 2.535 296 S HA 0.031 4.480 4.470 -0.036 0.000 0.214 296 S C 0.846 175.413 174.600 -0.055 0.000 0.980 296 S CA -0.126 58.045 58.200 -0.048 0.000 0.907 296 S CB 0.056 63.208 63.200 -0.079 0.000 0.790 296 S HN 0.348 nan 8.310 nan 0.000 0.510 297 T N 2.939 117.464 114.554 -0.048 0.000 2.934 297 T HA 0.274 4.602 4.350 -0.036 0.000 0.306 297 T C -0.238 174.442 174.700 -0.034 0.000 1.042 297 T CA 0.708 62.783 62.100 -0.042 0.000 1.145 297 T CB 0.288 69.145 68.868 -0.019 0.000 0.982 297 T HN 0.195 nan 8.240 nan 0.000 0.544 298 M N 2.475 122.051 119.600 -0.039 0.000 2.484 298 M HA 0.587 5.046 4.480 -0.036 0.000 0.289 298 M C -1.453 174.821 176.300 -0.044 0.000 1.206 298 M CA -0.815 54.463 55.300 -0.036 0.000 0.892 298 M CB 2.588 35.168 32.600 -0.033 0.000 1.712 298 M HN 0.357 nan 8.290 nan 0.000 0.462 299 V N 3.240 123.128 119.914 -0.044 0.000 3.007 299 V HA 0.674 4.772 4.120 -0.036 0.000 0.311 299 V C -1.081 174.991 176.094 -0.036 0.000 1.120 299 V CA -0.668 61.602 62.300 -0.051 0.000 0.980 299 V CB 2.662 34.446 31.823 -0.066 0.000 1.033 299 V HN 0.736 nan 8.190 nan 0.000 0.429 300 I N 1.356 121.906 120.570 -0.033 0.000 2.656 300 I HA 0.490 4.638 4.170 -0.036 0.000 0.292 300 I C -0.282 175.822 176.117 -0.023 0.000 1.144 300 I CA -0.583 60.703 61.300 -0.024 0.000 1.038 300 I CB 2.102 40.090 38.000 -0.019 0.000 1.244 300 I HN 0.578 nan 8.210 nan 0.000 0.420 301 D N 4.114 124.503 120.400 -0.018 0.000 2.955 301 D HA -0.207 4.412 4.640 -0.036 0.000 0.226 301 D C 1.352 177.641 176.300 -0.019 0.000 1.178 301 D CA 1.946 55.937 54.000 -0.015 0.000 0.808 301 D CB -0.797 39.996 40.800 -0.011 0.000 1.099 301 D HN 1.188 nan 8.370 nan 0.000 0.421 302 G N -0.773 108.011 108.800 -0.027 0.000 2.205 302 G HA2 -0.434 3.505 3.960 -0.036 0.000 0.269 302 G HA3 -0.434 3.505 3.960 -0.036 0.000 0.269 302 G C 1.265 176.138 174.900 -0.045 0.000 0.977 302 G CA 1.231 46.309 45.100 -0.036 0.000 0.652 302 G HN 0.444 nan 8.290 nan 0.000 0.539 303 K N -1.224 119.155 120.400 -0.035 0.000 2.436 303 K HA 0.335 4.633 4.320 -0.036 0.000 0.198 303 K C 1.100 177.681 176.600 -0.031 0.000 1.174 303 K CA 0.171 56.441 56.287 -0.029 0.000 0.951 303 K CB 0.376 32.871 32.500 -0.010 0.000 1.040 303 K HN 0.511 nan 8.250 nan 0.000 0.536 304 M N 2.091 121.672 119.600 -0.031 0.000 2.113 304 M HA 0.223 4.682 4.480 -0.036 0.000 0.352 304 M C -1.000 175.277 176.300 -0.039 0.000 1.170 304 M CA -0.361 54.924 55.300 -0.026 0.000 1.053 304 M CB 1.306 33.895 32.600 -0.018 0.000 1.601 304 M HN -0.225 nan 8.290 nan 0.000 0.459 305 V N 5.499 125.390 119.914 -0.039 0.000 2.769 305 V HA 0.601 4.699 4.120 -0.036 0.000 0.312 305 V C -1.159 174.923 176.094 -0.020 0.000 1.058 305 V CA -0.651 61.620 62.300 -0.048 0.000 0.952 305 V CB 2.209 33.983 31.823 -0.082 0.000 1.019 305 V HN 0.896 nan 8.190 nan 0.000 0.445 306 K N 4.303 124.687 120.400 -0.026 0.000 2.502 306 K HA 0.697 4.995 4.320 -0.036 0.000 0.254 306 K C -1.895 174.679 176.600 -0.042 0.000 0.947 306 K CA -0.474 55.799 56.287 -0.024 0.000 0.834 306 K CB 1.800 34.279 32.500 -0.035 0.000 1.112 306 K HN 0.545 nan 8.250 nan 0.000 0.427 307 V N 3.882 123.774 119.914 -0.036 0.000 2.604 307 V HA 0.462 4.561 4.120 -0.036 0.000 0.305 307 V C -0.621 175.352 176.094 -0.200 0.000 1.043 307 V CA -0.967 61.256 62.300 -0.129 0.000 0.888 307 V CB 1.903 33.644 31.823 -0.137 0.000 0.995 307 V HN 0.462 nan 8.190 nan 0.000 0.429 308 V N 2.941 122.677 119.914 -0.298 0.000 2.407 308 V HA 0.610 4.708 4.120 -0.036 0.000 0.291 308 V C -0.114 175.695 176.094 -0.476 0.000 1.018 308 V CA -0.183 61.907 62.300 -0.350 0.000 0.842 308 V CB 1.704 33.336 31.823 -0.317 0.000 0.996 308 V HN 0.871 nan 8.190 nan 0.000 0.426 309 S N 4.026 119.441 115.700 -0.475 0.000 2.532 309 S HA 0.678 5.126 4.470 -0.036 0.000 0.299 309 S C -1.284 173.148 174.600 -0.280 0.000 1.105 309 S CA -0.540 57.422 58.200 -0.397 0.000 1.018 309 S CB 0.873 63.786 63.200 -0.478 0.000 1.021 309 S HN 0.565 nan 8.310 nan 0.000 0.483 310 W N 4.208 125.391 121.300 -0.196 0.000 2.381 310 W HA 0.611 5.259 4.660 -0.019 0.000 0.329 310 W C -0.345 176.158 176.519 -0.026 0.000 1.157 310 W CA -0.340 56.831 57.345 -0.289 0.000 1.240 310 W CB 0.789 29.626 29.460 -1.038 0.000 1.199 310 W HN 0.692 nan 8.180 nan 0.000 0.579 311 Y N 0.008 120.351 120.300 0.072 0.000 2.474 311 Y HA 0.233 4.763 4.550 -0.033 0.000 0.326 311 Y C -1.292 174.651 175.900 0.073 0.000 1.160 311 Y CA -1.592 56.550 58.100 0.070 0.000 1.056 311 Y CB 1.004 39.506 38.460 0.070 0.000 1.330 311 Y HN 0.288 nan 8.280 nan 0.000 0.447 312 D N 4.002 124.477 120.400 0.124 0.000 2.411 312 D HA 0.074 4.692 4.640 -0.036 0.000 0.225 312 D C 0.579 176.941 176.300 0.103 0.000 1.156 312 D CA -0.224 53.798 54.000 0.036 0.000 0.874 312 D CB 0.598 41.464 40.800 0.111 0.000 1.034 312 D HN 0.815 nan 8.370 nan 0.000 0.502 313 N N 3.200 121.859 118.700 -0.068 0.000 2.348 313 N HA -0.190 4.528 4.740 -0.036 0.000 0.185 313 N C 0.753 176.381 175.510 0.196 0.000 1.019 313 N CA 0.973 54.073 53.050 0.084 0.000 0.880 313 N CB 0.180 38.576 38.487 -0.151 0.000 0.965 313 N HN 0.562 nan 8.380 nan 0.000 0.437 314 E N -0.082 120.230 120.200 0.186 0.000 2.162 314 E HA 0.047 4.375 4.350 -0.036 0.000 0.193 314 E C 1.495 178.240 176.600 0.242 0.000 0.953 314 E CA 0.755 57.298 56.400 0.238 0.000 0.849 314 E CB 0.199 30.070 29.700 0.286 0.000 0.810 314 E HN 0.337 nan 8.360 nan 0.000 0.470 315 T N 0.333 115.043 114.554 0.261 0.000 2.770 315 T HA -0.063 4.266 4.350 -0.036 0.000 0.263 315 T C 1.889 176.766 174.700 0.295 0.000 1.039 315 T CA 1.118 63.368 62.100 0.250 0.000 1.142 315 T CB -0.479 68.517 68.868 0.213 0.000 0.868 315 T HN 0.270 nan 8.240 nan 0.000 0.435 316 G N 0.289 109.241 108.800 0.253 0.000 2.433 316 G HA2 -0.244 3.695 3.960 -0.036 0.000 0.216 316 G HA3 -0.244 3.695 3.960 -0.036 0.000 0.216 316 G C 1.395 176.455 174.900 0.267 0.000 1.186 316 G CA 0.719 45.963 45.100 0.240 0.000 0.779 316 G HN 0.451 nan 8.290 nan 0.000 0.543 317 Y N 2.087 122.486 120.300 0.165 0.000 2.081 317 Y HA -0.197 4.330 4.550 -0.038 0.000 0.280 317 Y C 3.213 179.169 175.900 0.093 0.000 1.163 317 Y CA 1.704 59.877 58.100 0.121 0.000 1.135 317 Y CB -0.580 37.958 38.460 0.130 0.000 0.970 317 Y HN 0.230 nan 8.280 nan 0.000 0.498 318 S N -0.504 115.217 115.700 0.035 0.000 2.369 318 S HA -0.327 4.121 4.470 -0.036 0.000 0.225 318 S C 1.683 176.176 174.600 -0.177 0.000 1.043 318 S CA 1.897 60.038 58.200 -0.097 0.000 1.074 318 S CB -0.713 62.470 63.200 -0.028 0.000 0.962 318 S HN 0.659 nan 8.310 nan 0.000 0.433 319 H N 0.877 119.908 119.070 -0.066 0.000 2.353 319 H HA 0.001 4.536 4.556 -0.036 0.000 0.298 319 H C 2.467 177.741 175.328 -0.090 0.000 1.103 319 H CA 1.574 57.588 56.048 -0.057 0.000 1.293 319 H CB -0.016 29.739 29.762 -0.013 0.000 1.372 319 H HN 0.042 nan 8.280 nan 0.000 0.501 320 R N 0.225 120.716 120.500 -0.016 0.000 2.083 320 R HA -0.098 4.220 4.340 -0.036 0.000 0.237 320 R C 2.470 178.658 176.300 -0.187 0.000 1.137 320 R CA 0.884 56.928 56.100 -0.094 0.000 0.951 320 R CB -1.047 29.202 30.300 -0.085 0.000 0.851 320 R HN 0.254 nan 8.270 nan 0.000 0.434 321 V N 0.563 120.295 119.914 -0.304 0.000 2.287 321 V HA -0.224 3.875 4.120 -0.036 0.000 0.248 321 V C 2.524 178.510 176.094 -0.180 0.000 1.053 321 V CA 1.820 63.950 62.300 -0.284 0.000 1.027 321 V CB -0.513 31.110 31.823 -0.333 0.000 0.646 321 V HN 0.044 nan 8.190 nan 0.000 0.447 322 V N 0.042 119.853 119.914 -0.173 0.000 2.407 322 V HA -0.234 3.864 4.120 -0.036 0.000 0.248 322 V C 2.248 178.287 176.094 -0.092 0.000 1.055 322 V CA 2.013 64.228 62.300 -0.141 0.000 1.049 322 V CB -0.753 30.960 31.823 -0.184 0.000 0.662 322 V HN 0.549 nan 8.190 nan 0.000 0.455 323 D N 0.044 120.400 120.400 -0.073 0.000 2.104 323 D HA -0.161 4.457 4.640 -0.036 0.000 0.194 323 D C 1.969 178.257 176.300 -0.019 0.000 0.994 323 D CA 1.253 55.233 54.000 -0.033 0.000 0.830 323 D CB -0.343 40.440 40.800 -0.028 0.000 0.959 323 D HN 0.349 nan 8.370 nan 0.000 0.452 324 L N 0.850 122.036 121.223 -0.060 0.000 2.046 324 L HA -0.062 4.256 4.340 -0.036 0.000 0.208 324 L C 2.117 178.965 176.870 -0.037 0.000 1.077 324 L CA 1.789 56.601 54.840 -0.047 0.000 0.747 324 L CB -0.880 41.116 42.059 -0.104 0.000 0.896 324 L HN -0.014 nan 8.230 nan 0.000 0.432 325 A N -0.265 122.510 122.820 -0.074 0.000 1.873 325 A HA -0.223 4.076 4.320 -0.036 0.000 0.218 325 A C 2.475 180.024 177.584 -0.059 0.000 1.193 325 A CA 2.397 54.384 52.037 -0.083 0.000 0.629 325 A CB -1.389 17.551 19.000 -0.100 0.000 0.826 325 A HN 0.594 nan 8.150 nan 0.000 0.447 326 A N -1.764 121.035 122.820 -0.034 0.000 1.902 326 A HA -0.110 4.188 4.320 -0.036 0.000 0.217 326 A C 2.169 179.762 177.584 0.015 0.000 1.181 326 A CA 1.809 53.837 52.037 -0.015 0.000 0.623 326 A CB -0.838 18.161 19.000 -0.001 0.000 0.818 326 A HN 0.784 nan 8.150 nan 0.000 0.443 327 Y N 0.315 120.567 120.300 -0.081 0.000 2.089 327 Y HA -0.193 4.335 4.550 -0.036 0.000 0.282 327 Y C 2.079 177.927 175.900 -0.086 0.000 1.139 327 Y CA 1.734 59.790 58.100 -0.073 0.000 1.123 327 Y CB -0.400 38.005 38.460 -0.092 0.000 0.980 327 Y HN 0.251 nan 8.280 nan 0.000 0.493 328 I N 0.200 120.647 120.570 -0.205 0.000 2.151 328 I HA -0.431 3.717 4.170 -0.036 0.000 0.243 328 I C 2.637 178.674 176.117 -0.132 0.000 1.080 328 I CA 1.580 62.690 61.300 -0.316 0.000 1.339 328 I CB -0.776 37.043 38.000 -0.301 0.000 1.039 328 I HN 0.422 nan 8.210 nan 0.000 0.409 329 A N 0.317 123.076 122.820 -0.101 0.000 1.940 329 A HA -0.259 4.039 4.320 -0.036 0.000 0.219 329 A C 2.440 179.982 177.584 -0.069 0.000 1.176 329 A CA 2.226 54.227 52.037 -0.060 0.000 0.631 329 A CB -0.871 18.098 19.000 -0.052 0.000 0.814 329 A HN 0.566 nan 8.150 nan 0.000 0.446 330 S N -0.473 115.158 115.700 -0.114 0.000 2.442 330 S HA -0.121 4.327 4.470 -0.036 0.000 0.236 330 S C 1.645 176.169 174.600 -0.127 0.000 1.007 330 S CA 1.335 59.467 58.200 -0.115 0.000 0.965 330 S CB -0.212 62.917 63.200 -0.118 0.000 0.773 330 S HN 0.515 nan 8.310 nan 0.000 0.504 331 K N 1.181 121.497 120.400 -0.140 0.000 2.314 331 K HA 0.297 4.595 4.320 -0.036 0.000 0.198 331 K C 1.071 177.659 176.600 -0.019 0.000 1.045 331 K CA 0.727 56.969 56.287 -0.074 0.000 0.988 331 K CB -0.191 32.317 32.500 0.013 0.000 0.783 331 K HN 0.594 nan 8.250 nan 0.000 0.484 332 G N 1.252 110.052 108.800 -0.001 0.000 2.931 332 G HA2 0.024 3.962 3.960 -0.036 0.000 0.675 332 G HA3 0.024 3.962 3.960 -0.036 0.000 0.675 332 G C -1.470 173.453 174.900 0.039 0.000 1.339 332 G CA -0.944 44.161 45.100 0.009 0.000 0.866 332 G HN -0.041 nan 8.290 nan 0.000 0.616 333 L N 0.000 121.238 121.223 0.025 0.000 2.949 333 L HA 0.000 4.318 4.340 -0.036 0.000 0.249 333 L CA 0.000 54.860 54.840 0.033 0.000 0.813 333 L CB 0.000 42.069 42.059 0.016 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502