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 1nq5_1_C DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASS 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 -0.031 0.000 1.274 0 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 0 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 1 V N 2.779 122.670 119.914 -0.039 0.000 2.472 1 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 1 V C -0.285 175.781 176.094 -0.047 0.000 1.037 1 V CA -0.597 61.679 62.300 -0.041 0.000 0.908 1 V CB 1.446 33.240 31.823 -0.048 0.000 0.985 1 V HN 0.445 nan 8.190 nan 0.000 0.454 2 K N 3.327 123.704 120.400 -0.039 0.000 2.312 2 K HA 0.526 4.846 4.320 -0.000 0.000 0.287 2 K C -0.902 175.656 176.600 -0.070 0.000 1.062 2 K CA -0.242 56.023 56.287 -0.037 0.000 0.934 2 K CB 1.398 33.893 32.500 -0.008 0.000 1.027 2 K HN 0.415 nan 8.250 nan 0.000 0.478 3 V N 1.830 121.695 119.914 -0.082 0.000 2.628 3 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 3 V C 0.319 176.328 176.094 -0.141 0.000 1.045 3 V CA -0.832 61.386 62.300 -0.136 0.000 0.905 3 V CB 2.018 33.770 31.823 -0.118 0.000 0.997 3 V HN 0.937 nan 8.190 nan 0.000 0.436 4 G N 3.563 112.173 108.800 -0.317 0.000 2.495 4 G HA2 0.769 4.729 3.960 -0.000 0.000 0.318 4 G HA3 0.769 4.729 3.960 -0.000 0.000 0.318 4 G C -1.157 173.560 174.900 -0.305 0.000 1.257 4 G CA -0.586 44.306 45.100 -0.346 0.000 0.962 4 G HN 0.587 nan 8.290 nan 0.000 0.483 5 I N 1.398 121.963 120.570 -0.008 0.000 2.378 5 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 5 I C -0.655 175.587 176.117 0.210 0.000 0.992 5 I CA -0.914 60.438 61.300 0.087 0.000 1.154 5 I CB 2.202 40.349 38.000 0.245 0.000 1.315 5 I HN 0.326 nan 8.210 nan 0.000 0.448 6 N N 4.625 123.442 118.700 0.195 0.000 2.501 6 N HA 0.568 5.308 4.740 -0.000 0.000 0.245 6 N C -0.282 175.409 175.510 0.302 0.000 0.974 6 N CA 0.048 53.292 53.050 0.324 0.000 0.941 6 N CB 1.174 39.900 38.487 0.398 0.000 1.122 6 N HN 0.861 nan 8.380 nan 0.000 0.507 7 G N 3.021 111.999 108.800 0.296 0.000 2.721 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.462 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.462 7 G C -0.803 174.277 174.900 0.301 0.000 1.062 7 G CA -0.829 44.425 45.100 0.257 0.000 1.233 7 G HN 0.476 nan 8.290 nan 0.000 0.545 8 F N 3.263 123.274 119.950 0.101 0.000 2.640 8 F HA 0.543 5.069 4.527 -0.000 0.000 0.354 8 F C 1.059 176.897 175.800 0.064 0.000 1.213 8 F CA 0.073 58.119 58.000 0.077 0.000 1.314 8 F CB -0.078 38.952 39.000 0.049 0.000 1.679 8 F HN 0.556 nan 8.300 nan 0.000 0.622 9 G N 1.876 110.684 108.800 0.013 0.000 3.175 9 G HA2 0.186 4.146 3.960 -0.000 0.000 0.153 9 G HA3 0.186 4.146 3.960 -0.000 0.000 0.153 9 G C 0.937 175.792 174.900 -0.075 0.000 1.216 9 G CA -0.444 44.635 45.100 -0.035 0.000 0.943 9 G HN 0.105 nan 8.290 nan 0.000 0.611 10 R N -0.442 120.056 120.500 -0.004 0.000 2.094 10 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 10 R C 2.328 178.650 176.300 0.036 0.000 1.137 10 R CA 1.040 57.154 56.100 0.025 0.000 0.943 10 R CB -1.024 29.312 30.300 0.059 0.000 0.850 10 R HN 0.385 nan 8.270 nan 0.000 0.433 11 I N -0.220 120.387 120.570 0.062 0.000 2.333 11 I HA -0.046 4.124 4.170 -0.000 0.000 0.246 11 I C 2.406 178.575 176.117 0.087 0.000 1.106 11 I CA 1.299 62.664 61.300 0.108 0.000 1.411 11 I CB -1.794 36.298 38.000 0.153 0.000 1.082 11 I HN 0.207 nan 8.210 nan 0.000 0.420 12 G N 1.345 110.186 108.800 0.069 0.000 2.491 12 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 12 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 12 G C 1.851 176.733 174.900 -0.029 0.000 1.180 12 G CA 0.504 45.668 45.100 0.106 0.000 0.774 12 G HN 0.321 nan 8.290 nan 0.000 0.562 13 R N -0.026 120.244 120.500 -0.383 0.000 2.115 13 R HA -0.008 4.331 4.340 -0.000 0.000 0.230 13 R C 2.313 178.555 176.300 -0.097 0.000 1.111 13 R CA 0.824 56.597 56.100 -0.545 0.000 0.976 13 R CB -0.363 29.529 30.300 -0.681 0.000 0.870 13 R HN 0.299 nan 8.270 nan 0.000 0.445 14 N N 0.888 119.563 118.700 -0.041 0.000 2.188 14 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 14 N C 1.739 177.259 175.510 0.018 0.000 1.018 14 N CA 0.937 53.983 53.050 -0.006 0.000 0.858 14 N CB 0.168 38.660 38.487 0.009 0.000 0.989 14 N HN -0.018 nan 8.380 nan 0.000 0.426 15 V N 0.988 120.933 119.914 0.053 0.000 2.343 15 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 15 V C 2.110 178.228 176.094 0.040 0.000 1.051 15 V CA 1.432 63.747 62.300 0.025 0.000 1.036 15 V CB -0.767 31.100 31.823 0.073 0.000 0.654 15 V HN 0.225 nan 8.190 nan 0.000 0.451 16 F N 1.110 121.081 119.950 0.035 0.000 2.126 16 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 16 F C 2.574 178.380 175.800 0.010 0.000 1.096 16 F CA 1.823 59.876 58.000 0.089 0.000 1.255 16 F CB -0.241 38.928 39.000 0.282 0.000 0.997 16 F HN -0.043 nan 8.300 nan 0.000 0.479 17 R N -0.101 120.515 120.500 0.193 0.000 2.081 17 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 17 R C 2.454 178.694 176.300 -0.100 0.000 1.131 17 R CA 1.204 57.349 56.100 0.075 0.000 0.960 17 R CB -0.756 29.588 30.300 0.074 0.000 0.856 17 R HN 0.400 nan 8.270 nan 0.000 0.436 18 A N 0.991 123.678 122.820 -0.222 0.000 1.898 18 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 18 A C 2.325 179.714 177.584 -0.326 0.000 1.181 18 A CA 1.537 53.280 52.037 -0.490 0.000 0.620 18 A CB -0.612 17.849 19.000 -0.898 0.000 0.819 18 A HN 0.391 nan 8.150 nan 0.000 0.442 19 A N -0.251 122.401 122.820 -0.280 0.000 2.019 19 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 19 A C 2.057 179.488 177.584 -0.255 0.000 1.164 19 A CA 1.352 53.236 52.037 -0.257 0.000 0.644 19 A CB -0.616 18.219 19.000 -0.274 0.000 0.805 19 A HN 0.488 nan 8.150 nan 0.000 0.449 20 L N -1.051 120.001 121.223 -0.286 0.000 2.187 20 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 20 L C 2.334 179.130 176.870 -0.124 0.000 1.100 20 L CA 1.583 56.294 54.840 -0.216 0.000 0.765 20 L CB -0.310 41.652 42.059 -0.161 0.000 0.904 20 L HN 0.426 nan 8.230 nan 0.000 0.437 21 K N -1.021 119.314 120.400 -0.109 0.000 2.262 21 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 21 K C 0.818 177.382 176.600 -0.060 0.000 1.049 21 K CA 0.014 56.265 56.287 -0.061 0.000 0.979 21 K CB 0.068 32.553 32.500 -0.026 0.000 0.773 21 K HN 0.089 nan 8.250 nan 0.000 0.474 22 N N 2.063 120.710 118.700 -0.087 0.000 2.437 22 N HA 0.064 4.803 4.740 -0.000 0.000 0.243 22 N C -1.917 173.550 175.510 -0.072 0.000 1.041 22 N CA -1.803 51.204 53.050 -0.071 0.000 0.940 22 N CB 1.307 39.745 38.487 -0.082 0.000 1.133 22 N HN -0.075 nan 8.380 nan 0.000 0.506 23 P HA -0.059 nan 4.420 nan 0.000 0.222 23 P C 0.031 177.303 177.300 -0.047 0.000 1.147 23 P CA 0.956 64.028 63.100 -0.047 0.000 0.790 23 P CB 0.553 32.233 31.700 -0.033 0.000 0.780 24 D N -0.412 119.960 120.400 -0.046 0.000 2.349 24 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 24 D C 0.495 176.761 176.300 -0.056 0.000 1.029 24 D CA 0.567 54.541 54.000 -0.044 0.000 0.879 24 D CB 0.217 40.995 40.800 -0.037 0.000 0.906 24 D HN 0.261 nan 8.370 nan 0.000 0.528 25 I N 0.867 121.394 120.570 -0.072 0.000 2.418 25 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 25 I C -0.328 175.729 176.117 -0.101 0.000 1.008 25 I CA -0.789 60.459 61.300 -0.087 0.000 1.104 25 I CB 2.230 40.167 38.000 -0.106 0.000 1.264 25 I HN -0.358 nan 8.210 nan 0.000 0.438 26 E N 5.273 125.421 120.200 -0.087 0.000 2.182 26 E HA 0.490 4.840 4.350 -0.000 0.000 0.258 26 E C -1.379 175.176 176.600 -0.075 0.000 0.879 26 E CA -0.514 55.836 56.400 -0.084 0.000 0.754 26 E CB 1.430 31.099 29.700 -0.051 0.000 1.162 26 E HN 0.292 nan 8.360 nan 0.000 0.419 27 V N 6.158 126.011 119.914 -0.101 0.000 2.387 27 V HA 0.063 4.183 4.120 -0.000 0.000 0.260 27 V C 1.307 177.427 176.094 0.044 0.000 1.054 27 V CA 0.071 62.351 62.300 -0.034 0.000 0.967 27 V CB 0.638 32.434 31.823 -0.045 0.000 1.036 27 V HN 0.713 nan 8.190 nan 0.000 0.481 28 V N 2.044 121.989 119.914 0.053 0.000 3.174 28 V HA 0.684 4.804 4.120 -0.000 0.000 0.254 28 V C 0.724 176.881 176.094 0.106 0.000 1.120 28 V CA 0.853 63.198 62.300 0.076 0.000 1.114 28 V CB -0.067 31.796 31.823 0.067 0.000 0.756 28 V HN 0.887 nan 8.190 nan 0.000 0.467 29 A N 0.100 123.002 122.820 0.137 0.000 2.605 29 A HA 0.802 5.122 4.320 -0.000 0.000 0.294 29 A C -0.922 176.756 177.584 0.155 0.000 1.062 29 A CA 0.055 52.182 52.037 0.149 0.000 0.682 29 A CB 1.861 21.000 19.000 0.231 0.000 1.278 29 A HN 1.413 nan 8.150 nan 0.000 0.410 30 V N -0.759 119.171 119.914 0.027 0.000 2.962 30 V HA 0.945 5.065 4.120 -0.000 0.000 0.313 30 V C -0.842 175.263 176.094 0.019 0.000 1.099 30 V CA -0.893 61.387 62.300 -0.033 0.000 0.971 30 V CB 1.959 33.454 31.823 -0.548 0.000 1.028 30 V HN 1.133 nan 8.190 nan 0.000 0.430 31 N N 1.365 120.139 118.700 0.123 0.000 2.225 31 N HA 0.663 5.403 4.740 -0.000 0.000 0.298 31 N C -1.195 174.407 175.510 0.152 0.000 1.076 31 N CA -0.320 52.798 53.050 0.115 0.000 0.792 31 N CB 2.494 41.074 38.487 0.155 0.000 1.498 31 N HN 1.099 nan 8.380 nan 0.000 0.474 32 D N 1.556 122.026 120.400 0.118 0.000 3.309 32 D HA 0.329 4.969 4.640 -0.000 0.000 0.335 32 D C -0.889 175.473 176.300 0.104 0.000 1.393 32 D CA -0.246 53.839 54.000 0.141 0.000 0.963 32 D CB 0.718 41.618 40.800 0.167 0.000 1.431 32 D HN 0.441 nan 8.370 nan 0.000 0.583 33 L N 1.143 122.423 121.223 0.095 0.000 3.209 33 L HA 0.319 4.659 4.340 -0.000 0.000 0.279 33 L C 0.336 177.241 176.870 0.058 0.000 1.301 33 L CA 0.025 54.908 54.840 0.071 0.000 1.004 33 L CB 1.112 43.211 42.059 0.067 0.000 1.402 33 L HN 0.206 nan 8.230 nan 0.000 0.577 37 A N 0.454 123.283 122.820 0.015 0.000 1.940 37 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 37 A C 1.581 179.185 177.584 0.034 0.000 1.176 37 A CA 2.069 54.112 52.037 0.010 0.000 0.631 37 A CB -1.140 17.857 19.000 -0.005 0.000 0.814 37 A HN 0.587 nan 8.150 nan 0.000 0.446 38 N N -0.548 118.175 118.700 0.038 0.000 2.223 38 N HA -0.087 4.653 4.740 -0.000 0.000 0.185 38 N C 1.607 177.171 175.510 0.090 0.000 1.016 38 N CA 1.903 54.986 53.050 0.055 0.000 0.863 38 N CB -0.381 38.128 38.487 0.036 0.000 0.983 38 N HN 0.485 nan 8.380 nan 0.000 0.429 39 T N 0.581 115.186 114.554 0.086 0.000 2.812 39 T HA 0.068 4.418 4.350 -0.000 0.000 0.264 39 T C 1.849 176.646 174.700 0.161 0.000 1.042 39 T CA 0.554 62.727 62.100 0.122 0.000 1.140 39 T CB -0.206 68.718 68.868 0.093 0.000 0.870 39 T HN 0.125 nan 8.240 nan 0.000 0.445 40 L N 0.796 122.101 121.223 0.137 0.000 2.191 40 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 40 L C 2.943 179.912 176.870 0.164 0.000 1.103 40 L CA 1.038 55.989 54.840 0.186 0.000 0.769 40 L CB -0.619 41.544 42.059 0.173 0.000 0.908 40 L HN 0.264 nan 8.230 nan 0.000 0.438 41 A N -0.725 122.163 122.820 0.113 0.000 1.930 41 A HA -0.239 4.081 4.320 -0.000 0.000 0.215 41 A C 2.090 179.723 177.584 0.082 0.000 1.176 41 A CA 1.383 53.462 52.037 0.070 0.000 0.632 41 A CB -0.637 18.395 19.000 0.054 0.000 0.819 41 A HN 0.465 nan 8.150 nan 0.000 0.445 42 H N 0.132 119.244 119.070 0.070 0.000 2.353 42 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 42 H C 1.679 177.090 175.328 0.140 0.000 1.090 42 H CA 1.955 58.087 56.048 0.141 0.000 1.327 42 H CB -0.245 29.613 29.762 0.159 0.000 1.383 42 H HN 0.356 nan 8.280 nan 0.000 0.508 43 L N -0.612 120.643 121.223 0.052 0.000 2.056 43 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 43 L C 2.395 179.214 176.870 -0.086 0.000 1.078 43 L CA 0.856 55.683 54.840 -0.021 0.000 0.749 43 L CB -0.376 41.709 42.059 0.042 0.000 0.901 43 L HN 0.297 nan 8.230 nan 0.000 0.433 44 L N 0.097 121.276 121.223 -0.073 0.000 2.093 44 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 44 L C 2.500 179.271 176.870 -0.164 0.000 1.085 44 L CA 1.757 56.526 54.840 -0.119 0.000 0.755 44 L CB -0.487 41.533 42.059 -0.065 0.000 0.904 44 L HN 0.103 nan 8.230 nan 0.000 0.435 45 K N -1.461 118.782 120.400 -0.263 0.000 2.057 45 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 45 K C -0.442 175.746 176.600 -0.687 0.000 1.050 45 K CA 1.052 57.015 56.287 -0.539 0.000 0.935 45 K CB 0.002 32.022 32.500 -0.799 0.000 0.715 45 K HN 0.292 nan 8.250 nan 0.000 0.439 46 Y N 0.534 120.730 120.300 -0.173 0.000 2.338 46 Y HA 0.269 4.819 4.550 -0.000 0.000 0.328 46 Y C -1.158 174.667 175.900 -0.125 0.000 0.965 46 Y CA -1.472 56.537 58.100 -0.153 0.000 1.208 46 Y CB 1.329 39.654 38.460 -0.225 0.000 1.132 46 Y HN -0.046 nan 8.280 nan 0.000 0.469 47 D N 0.630 121.060 120.400 0.051 0.000 2.256 47 D HA 0.333 4.973 4.640 -0.000 0.000 0.240 47 D C 0.504 176.815 176.300 0.019 0.000 1.062 47 D CA -0.141 53.877 54.000 0.031 0.000 0.832 47 D CB 1.449 42.282 40.800 0.056 0.000 1.135 47 D HN 0.451 nan 8.370 nan 0.000 0.484 48 S N 1.563 117.263 115.700 0.001 0.000 2.419 48 S HA -0.094 4.375 4.470 -0.000 0.000 0.233 48 S C 1.620 176.179 174.600 -0.069 0.000 1.016 48 S CA 0.474 58.664 58.200 -0.016 0.000 0.974 48 S CB 0.162 63.362 63.200 -0.001 0.000 0.786 48 S HN 0.439 nan 8.310 nan 0.000 0.492 49 V N 0.280 120.107 119.914 -0.145 0.000 2.521 49 V HA 0.056 4.176 4.120 -0.000 0.000 0.239 49 V C 1.367 177.224 176.094 -0.395 0.000 1.053 49 V CA 0.799 62.906 62.300 -0.323 0.000 1.073 49 V CB -0.379 31.127 31.823 -0.529 0.000 0.746 49 V HN 0.471 nan 8.190 nan 0.000 0.476 50 H N 0.527 119.592 119.070 -0.008 0.000 2.524 50 H HA 0.436 4.992 4.556 -0.000 0.000 0.280 50 H C 1.252 176.579 175.328 -0.001 0.000 1.018 50 H CA 0.808 56.853 56.048 -0.005 0.000 1.165 50 H CB -0.078 29.685 29.762 0.001 0.000 1.411 50 H HN 0.489 nan 8.280 nan 0.000 0.569 51 G N 1.625 110.459 108.800 0.056 0.000 2.741 51 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.222 51 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.222 51 G C -0.315 174.620 174.900 0.058 0.000 1.364 51 G CA -0.798 44.335 45.100 0.054 0.000 0.866 51 G HN 0.359 nan 8.290 nan 0.000 0.555 52 R N -0.631 119.904 120.500 0.057 0.000 2.491 52 R HA 0.313 4.653 4.340 -0.000 0.000 0.283 52 R C 0.485 176.776 176.300 -0.014 0.000 1.072 52 R CA -0.651 55.463 56.100 0.023 0.000 1.048 52 R CB 0.760 31.095 30.300 0.059 0.000 0.983 52 R HN 0.573 nan 8.270 nan 0.000 0.450 53 L N 2.889 124.069 121.223 -0.072 0.000 2.462 53 L HA -0.014 4.326 4.340 -0.000 0.000 0.272 53 L C 0.021 176.876 176.870 -0.025 0.000 1.166 53 L CA 0.292 55.109 54.840 -0.038 0.000 0.880 53 L CB 0.383 42.406 42.059 -0.060 0.000 1.142 53 L HN 0.470 nan 8.230 nan 0.000 0.473 54 D N 5.066 125.469 120.400 0.005 0.000 2.551 54 D HA 0.554 5.194 4.640 -0.000 0.000 0.223 54 D C -0.717 175.593 176.300 0.016 0.000 1.144 54 D CA 0.557 54.563 54.000 0.009 0.000 1.025 54 D CB -0.178 40.632 40.800 0.016 0.000 1.085 54 D HN 0.802 nan 8.370 nan 0.000 0.506 55 A N 2.428 125.253 122.820 0.008 0.000 2.581 55 A HA 0.372 4.692 4.320 -0.000 0.000 0.294 55 A C -0.864 176.725 177.584 0.008 0.000 1.035 55 A CA -0.918 51.133 52.037 0.022 0.000 0.684 55 A CB 0.902 19.933 19.000 0.052 0.000 1.282 55 A HN 0.152 nan 8.150 nan 0.000 0.417 56 E N 0.587 120.798 120.200 0.017 0.000 2.324 56 E HA 0.432 4.782 4.350 -0.000 0.000 0.271 56 E C -0.725 175.883 176.600 0.013 0.000 1.028 56 E CA 0.154 56.561 56.400 0.012 0.000 0.890 56 E CB 1.353 31.064 29.700 0.019 0.000 1.004 56 E HN 0.479 nan 8.360 nan 0.000 0.431 57 V N 2.853 122.764 119.914 -0.006 0.000 2.577 57 V HA 0.443 4.563 4.120 -0.000 0.000 0.303 57 V C 0.036 176.132 176.094 0.004 0.000 1.042 57 V CA -0.521 61.774 62.300 -0.008 0.000 0.872 57 V CB 1.799 33.594 31.823 -0.048 0.000 0.998 57 V HN 0.807 nan 8.190 nan 0.000 0.423 58 S N 3.877 119.585 115.700 0.013 0.000 2.776 58 S HA 0.874 5.344 4.470 -0.000 0.000 0.292 58 S C -1.269 173.342 174.600 0.018 0.000 1.187 58 S CA -0.778 57.435 58.200 0.022 0.000 0.834 58 S CB 2.145 65.359 63.200 0.023 0.000 1.199 58 S HN 0.428 nan 8.310 nan 0.000 0.514 59 V N 2.045 121.972 119.914 0.021 0.000 2.680 59 V HA 0.665 4.785 4.120 -0.000 0.000 0.309 59 V C -0.899 175.203 176.094 0.013 0.000 1.052 59 V CA -0.682 61.627 62.300 0.015 0.000 0.908 59 V CB 1.759 33.593 31.823 0.019 0.000 1.001 59 V HN 0.949 nan 8.190 nan 0.000 0.431 60 N N 2.753 121.458 118.700 0.009 0.000 2.609 60 N HA 0.463 5.203 4.740 -0.000 0.000 0.268 60 N C 0.235 175.747 175.510 0.004 0.000 1.106 60 N CA 0.842 53.897 53.050 0.008 0.000 0.823 60 N CB 1.731 40.223 38.487 0.010 0.000 1.263 60 N HN 1.049 nan 8.380 nan 0.000 0.533 61 G N 4.196 112.998 108.800 0.004 0.000 2.556 61 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.283 61 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.283 61 G C 0.201 175.099 174.900 -0.002 0.000 1.177 61 G CA 0.335 45.435 45.100 0.000 0.000 0.978 61 G HN 0.634 nan 8.290 nan 0.000 0.554 62 N N 2.113 120.808 118.700 -0.007 0.000 2.295 62 N HA 0.271 5.011 4.740 -0.000 0.000 0.221 62 N C 0.047 175.545 175.510 -0.019 0.000 1.129 62 N CA 0.232 53.275 53.050 -0.012 0.000 0.836 62 N CB 0.158 38.635 38.487 -0.016 0.000 1.040 62 N HN 0.556 nan 8.380 nan 0.000 0.494 63 N N -0.143 118.549 118.700 -0.014 0.000 2.335 63 N HA 0.440 5.180 4.740 -0.000 0.000 0.304 63 N C -1.016 174.482 175.510 -0.019 0.000 1.135 63 N CA -0.755 52.284 53.050 -0.019 0.000 0.817 63 N CB 1.986 40.470 38.487 -0.007 0.000 1.294 63 N HN -0.124 nan 8.380 nan 0.000 0.497 64 L N 1.043 122.246 121.223 -0.034 0.000 2.399 64 L HA 0.593 4.933 4.340 -0.000 0.000 0.265 64 L C -0.514 176.357 176.870 0.001 0.000 1.089 64 L CA -0.937 53.884 54.840 -0.032 0.000 0.802 64 L CB 1.289 43.295 42.059 -0.089 0.000 1.180 64 L HN 0.204 nan 8.230 nan 0.000 0.454 65 V N 2.472 122.394 119.914 0.013 0.000 2.419 65 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 65 V C -0.365 175.757 176.094 0.048 0.000 1.017 65 V CA -0.550 61.771 62.300 0.034 0.000 0.844 65 V CB 1.789 33.628 31.823 0.026 0.000 1.011 65 V HN 0.414 nan 8.190 nan 0.000 0.429 66 V N 4.797 124.764 119.914 0.088 0.000 2.350 66 V HA 0.470 4.590 4.120 -0.000 0.000 0.285 66 V C 0.368 176.520 176.094 0.097 0.000 1.014 66 V CA -0.786 61.584 62.300 0.117 0.000 0.831 66 V CB 1.241 33.215 31.823 0.252 0.000 1.000 66 V HN 0.966 nan 8.190 nan 0.000 0.433 67 N N 4.289 123.028 118.700 0.065 0.000 2.725 67 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 67 N C 1.289 176.823 175.510 0.040 0.000 1.031 67 N CA 1.481 54.559 53.050 0.047 0.000 0.720 67 N CB -1.058 37.456 38.487 0.045 0.000 0.930 67 N HN 1.493 nan 8.380 nan 0.000 0.543 68 G N -1.649 107.174 108.800 0.038 0.000 2.212 68 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.266 68 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.266 68 G C 0.076 174.998 174.900 0.036 0.000 0.978 68 G CA 0.880 45.999 45.100 0.032 0.000 0.632 68 G HN 0.412 nan 8.290 nan 0.000 0.537 69 K N 1.108 121.538 120.400 0.050 0.000 2.234 69 K HA 0.421 4.741 4.320 -0.000 0.000 0.282 69 K C 0.079 176.717 176.600 0.064 0.000 1.039 69 K CA -0.486 55.834 56.287 0.054 0.000 0.928 69 K CB 1.670 34.209 32.500 0.064 0.000 1.039 69 K HN 0.423 nan 8.250 nan 0.000 0.470 70 E N 3.135 123.364 120.200 0.049 0.000 2.223 70 E HA 0.164 4.514 4.350 -0.000 0.000 0.282 70 E C -0.636 175.997 176.600 0.055 0.000 1.046 70 E CA -0.319 56.106 56.400 0.043 0.000 0.857 70 E CB 0.468 30.185 29.700 0.029 0.000 1.055 70 E HN 0.292 nan 8.360 nan 0.000 0.409 71 I N 6.304 126.903 120.570 0.049 0.000 2.382 71 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 71 I C 0.104 176.220 176.117 -0.001 0.000 1.002 71 I CA -0.686 60.643 61.300 0.049 0.000 1.135 71 I CB 1.003 39.039 38.000 0.059 0.000 1.288 71 I HN 0.592 nan 8.210 nan 0.000 0.448 72 I N 6.141 126.717 120.570 0.010 0.000 2.556 72 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 72 I C 0.046 176.139 176.117 -0.041 0.000 1.114 72 I CA -0.209 61.086 61.300 -0.007 0.000 1.418 72 I CB 1.007 39.014 38.000 0.012 0.000 1.394 72 I HN 0.183 nan 8.210 nan 0.000 0.552 73 V N 7.340 127.221 119.914 -0.055 0.000 2.384 73 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 73 V C 0.026 176.086 176.094 -0.056 0.000 1.020 73 V CA -0.734 61.520 62.300 -0.076 0.000 0.850 73 V CB 1.451 33.228 31.823 -0.077 0.000 0.987 73 V HN 0.672 nan 8.190 nan 0.000 0.436 74 K N 2.803 123.170 120.400 -0.056 0.000 2.221 74 K HA 0.873 5.193 4.320 -0.000 0.000 0.243 74 K C -0.279 176.306 176.600 -0.026 0.000 0.968 74 K CA -0.684 55.566 56.287 -0.061 0.000 0.846 74 K CB 2.289 34.717 32.500 -0.120 0.000 1.141 74 K HN 0.684 nan 8.250 nan 0.000 0.434 75 A N 2.169 124.975 122.820 -0.023 0.000 3.308 75 A HA 0.179 4.499 4.320 -0.000 0.000 0.275 75 A C -0.979 176.608 177.584 0.005 0.000 0.950 75 A CA -0.529 51.512 52.037 0.007 0.000 0.987 75 A CB 0.278 19.283 19.000 0.008 0.000 1.146 75 A HN 0.491 nan 8.150 nan 0.000 0.488 76 E N 0.681 120.881 120.200 0.001 0.000 2.081 76 E HA 0.200 4.550 4.350 -0.000 0.000 0.276 76 E C 0.789 177.421 176.600 0.053 0.000 0.950 76 E CA -0.445 55.953 56.400 -0.003 0.000 0.776 76 E CB 1.560 31.224 29.700 -0.060 0.000 1.094 76 E HN 0.616 nan 8.360 nan 0.000 0.402 77 R N 2.018 122.556 120.500 0.064 0.000 2.115 77 R HA -0.094 4.245 4.340 -0.000 0.000 0.230 77 R C -0.416 175.973 176.300 0.147 0.000 1.111 77 R CA 1.022 57.192 56.100 0.117 0.000 0.976 77 R CB 0.350 30.704 30.300 0.089 0.000 0.870 77 R HN 0.293 nan 8.270 nan 0.000 0.445 78 D N -0.022 120.410 120.400 0.054 0.000 2.317 78 D HA 0.146 4.786 4.640 -0.000 0.000 0.234 78 D C -1.868 174.372 176.300 -0.100 0.000 1.112 78 D CA -1.934 52.057 54.000 -0.016 0.000 0.840 78 D CB 1.878 42.662 40.800 -0.028 0.000 1.078 78 D HN -0.076 nan 8.370 nan 0.000 0.486 79 P HA -0.192 nan 4.420 nan 0.000 0.217 79 P C 0.672 177.855 177.300 -0.194 0.000 1.151 79 P CA 1.130 64.054 63.100 -0.293 0.000 0.849 79 P CB 0.296 31.548 31.700 -0.748 0.000 0.787 80 E N -0.774 119.316 120.200 -0.182 0.000 2.267 80 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 80 E C 0.947 177.482 176.600 -0.107 0.000 0.998 80 E CA 1.093 57.422 56.400 -0.119 0.000 0.830 80 E CB -1.061 28.581 29.700 -0.096 0.000 0.751 80 E HN 0.518 nan 8.360 nan 0.000 0.491 81 N N -0.153 118.472 118.700 -0.124 0.000 2.268 81 N HA 0.139 4.879 4.740 -0.000 0.000 0.204 81 N C 0.775 176.159 175.510 -0.211 0.000 1.124 81 N CA -0.141 52.830 53.050 -0.131 0.000 0.838 81 N CB 0.278 38.707 38.487 -0.098 0.000 0.994 81 N HN 0.078 nan 8.380 nan 0.000 0.489 82 L N 0.685 121.716 121.223 -0.321 0.000 2.313 82 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 82 L C 1.019 177.491 176.870 -0.664 0.000 1.119 82 L CA -0.055 54.398 54.840 -0.645 0.000 0.809 82 L CB -0.348 41.048 42.059 -1.104 0.000 0.933 82 L HN 0.128 nan 8.230 nan 0.000 0.449 83 A N -0.623 121.975 122.820 -0.370 0.000 2.560 83 A HA -0.237 4.083 4.320 -0.000 0.000 0.299 83 A C 0.835 178.347 177.584 -0.120 0.000 1.484 83 A CA 0.912 52.837 52.037 -0.186 0.000 0.749 83 A CB -2.310 16.606 19.000 -0.140 0.000 1.072 83 A HN 0.654 nan 8.150 nan 0.000 0.426 84 W N -0.652 120.663 121.300 0.024 0.000 2.363 84 W HA 0.022 4.682 4.660 0.000 0.000 0.296 84 W C 2.261 178.786 176.519 0.010 0.000 1.212 84 W CA 0.965 58.321 57.345 0.018 0.000 1.260 84 W CB -0.317 29.159 29.460 0.026 0.000 1.131 84 W HN 0.706 nan 8.180 nan 0.000 0.530 85 G N 0.609 109.548 108.800 0.231 0.000 2.422 85 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 85 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 85 G C 1.216 176.169 174.900 0.089 0.000 1.146 85 G CA 1.057 46.237 45.100 0.133 0.000 0.769 85 G HN 0.319 nan 8.290 nan 0.000 0.547 86 E N 0.231 120.470 120.200 0.066 0.000 2.204 86 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 86 E C 2.071 178.699 176.600 0.048 0.000 0.990 86 E CA 0.964 57.387 56.400 0.038 0.000 0.821 86 E CB -0.163 29.542 29.700 0.009 0.000 0.750 86 E HN 0.791 nan 8.360 nan 0.000 0.477 87 I N -3.876 116.742 120.570 0.080 0.000 3.927 87 I HA 0.432 4.602 4.170 -0.000 0.000 0.332 87 I C 0.978 177.151 176.117 0.093 0.000 1.485 87 I CA 0.047 61.397 61.300 0.083 0.000 1.131 87 I CB 0.392 38.451 38.000 0.098 0.000 1.092 87 I HN 0.012 nan 8.210 nan 0.000 0.410 88 G N 1.786 110.639 108.800 0.088 0.000 2.168 88 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 88 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 88 G C 0.202 175.141 174.900 0.065 0.000 0.997 88 G CA 0.277 45.418 45.100 0.067 0.000 0.708 88 G HN 0.339 nan 8.290 nan 0.000 0.520 89 V N 0.996 120.976 119.914 0.111 0.000 2.479 89 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 89 V C 1.198 177.278 176.094 -0.023 0.000 1.031 89 V CA 0.558 62.881 62.300 0.037 0.000 1.038 89 V CB 1.280 33.139 31.823 0.061 0.000 0.981 89 V HN 0.315 nan 8.190 nan 0.000 0.478 90 D N 3.680 124.043 120.400 -0.062 0.000 2.259 90 D HA 0.204 4.844 4.640 -0.000 0.000 0.216 90 D C 0.548 176.783 176.300 -0.108 0.000 0.961 90 D CA 1.022 54.988 54.000 -0.057 0.000 0.878 90 D CB 0.548 41.328 40.800 -0.033 0.000 1.009 90 D HN 0.425 nan 8.370 nan 0.000 0.490 91 I N 1.337 121.812 120.570 -0.158 0.000 2.404 91 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 91 I C -0.569 175.343 176.117 -0.342 0.000 0.992 91 I CA -0.701 60.484 61.300 -0.191 0.000 1.149 91 I CB 2.695 40.613 38.000 -0.136 0.000 1.315 91 I HN -0.373 nan 8.210 nan 0.000 0.446 92 V N 6.940 126.612 119.914 -0.404 0.000 2.448 92 V HA 0.303 4.423 4.120 -0.000 0.000 0.295 92 V C -0.077 175.803 176.094 -0.357 0.000 1.025 92 V CA -0.717 61.214 62.300 -0.614 0.000 0.859 92 V CB 2.223 33.448 31.823 -0.997 0.000 0.988 92 V HN 0.380 nan 8.190 nan 0.000 0.431 93 V N 4.185 123.937 119.914 -0.271 0.000 2.353 93 V HA 0.271 4.391 4.120 -0.000 0.000 0.264 93 V C 0.271 176.340 176.094 -0.041 0.000 1.049 93 V CA -0.444 61.796 62.300 -0.100 0.000 0.896 93 V CB 1.302 33.107 31.823 -0.029 0.000 1.025 93 V HN 0.920 nan 8.190 nan 0.000 0.475 94 E N 4.410 124.628 120.200 0.029 0.000 1.941 94 E HA 0.198 4.548 4.350 -0.000 0.000 0.275 94 E C 0.516 177.235 176.600 0.199 0.000 1.113 94 E CA -0.112 56.393 56.400 0.176 0.000 0.878 94 E CB 0.414 30.288 29.700 0.291 0.000 1.070 94 E HN 0.653 nan 8.360 nan 0.000 0.399 95 S N 1.523 117.343 115.700 0.200 0.000 2.668 95 S HA 0.069 4.539 4.470 -0.000 0.000 0.244 95 S C 0.911 175.603 174.600 0.155 0.000 1.140 95 S CA -0.021 58.282 58.200 0.173 0.000 1.134 95 S CB -0.039 63.262 63.200 0.168 0.000 0.954 95 S HN 0.436 nan 8.310 nan 0.000 0.490 96 T N -2.715 111.934 114.554 0.159 0.000 3.044 96 T HA 0.448 4.798 4.350 -0.000 0.000 0.255 96 T C 1.779 176.467 174.700 -0.020 0.000 1.073 96 T CA 0.920 63.069 62.100 0.082 0.000 1.125 96 T CB -0.392 68.518 68.868 0.070 0.000 0.908 96 T HN 1.341 nan 8.240 nan 0.000 0.480 97 G N 1.786 110.574 108.800 -0.020 0.000 2.176 97 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.253 97 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.253 97 G C 0.990 175.801 174.900 -0.148 0.000 0.979 97 G CA 0.256 45.324 45.100 -0.053 0.000 0.641 97 G HN 0.576 nan 8.290 nan 0.000 0.530 98 R N -0.938 119.348 120.500 -0.357 0.000 2.397 98 R HA 0.374 4.714 4.340 -0.000 0.000 0.241 98 R C 0.008 175.956 176.300 -0.588 0.000 0.914 98 R CA 0.150 55.916 56.100 -0.556 0.000 1.071 98 R CB 0.268 30.075 30.300 -0.823 0.000 1.116 98 R HN 0.317 nan 8.270 nan 0.000 0.524 99 F N 0.388 120.381 119.950 0.072 0.000 2.679 99 F HA 0.187 4.714 4.527 -0.000 0.000 0.354 99 F C 1.157 177.003 175.800 0.076 0.000 1.423 99 F CA -0.842 57.200 58.000 0.069 0.000 1.141 99 F CB 0.583 39.634 39.000 0.085 0.000 1.168 99 F HN -0.137 nan 8.300 nan 0.000 0.530 100 T N -3.354 111.302 114.554 0.169 0.000 3.100 100 T HA 0.117 4.467 4.350 -0.000 0.000 0.253 100 T C 0.705 175.473 174.700 0.115 0.000 1.118 100 T CA 0.086 62.262 62.100 0.128 0.000 1.058 100 T CB -0.090 68.823 68.868 0.075 0.000 0.953 100 T HN 0.113 nan 8.240 nan 0.000 0.515 101 K N 1.458 121.935 120.400 0.127 0.000 2.234 101 K HA 0.360 4.680 4.320 -0.000 0.000 0.282 101 K C 1.255 177.915 176.600 0.101 0.000 1.039 101 K CA -0.657 55.688 56.287 0.098 0.000 0.928 101 K CB 1.368 33.922 32.500 0.091 0.000 1.039 101 K HN 0.014 nan 8.250 nan 0.000 0.470 102 R N 2.876 123.424 120.500 0.080 0.000 2.117 102 R HA -0.243 4.097 4.340 -0.000 0.000 0.243 102 R C 1.760 178.098 176.300 0.064 0.000 1.143 102 R CA 2.334 58.481 56.100 0.078 0.000 0.968 102 R CB 0.050 30.392 30.300 0.069 0.000 0.863 102 R HN 0.826 nan 8.270 nan 0.000 0.444 103 E N -0.178 120.054 120.200 0.053 0.000 2.110 103 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 103 E C 1.055 177.660 176.600 0.010 0.000 0.988 103 E CA 1.576 57.995 56.400 0.033 0.000 0.804 103 E CB -0.230 29.489 29.700 0.032 0.000 0.745 103 E HN 0.398 nan 8.360 nan 0.000 0.458 104 D N 1.065 121.487 120.400 0.037 0.000 2.123 104 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 104 D C 2.065 178.298 176.300 -0.113 0.000 0.976 104 D CA 1.449 55.442 54.000 -0.011 0.000 0.831 104 D CB -0.126 40.797 40.800 0.206 0.000 0.974 104 D HN 0.350 nan 8.370 nan 0.000 0.469 105 A N 1.314 124.154 122.820 0.034 0.000 1.972 105 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 105 A C 2.273 179.877 177.584 0.034 0.000 1.169 105 A CA 1.726 53.809 52.037 0.076 0.000 0.635 105 A CB -0.465 18.641 19.000 0.176 0.000 0.810 105 A HN 0.222 nan 8.150 nan 0.000 0.446 106 A N -0.055 122.777 122.820 0.020 0.000 2.125 106 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 106 A C 1.924 179.498 177.584 -0.017 0.000 1.156 106 A CA 1.535 53.593 52.037 0.034 0.000 0.671 106 A CB -0.414 18.608 19.000 0.037 0.000 0.794 106 A HN 0.569 nan 8.150 nan 0.000 0.459 107 K N -0.726 119.591 120.400 -0.139 0.000 2.281 107 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 107 K C 1.554 178.089 176.600 -0.109 0.000 1.046 107 K CA 1.273 57.449 56.287 -0.184 0.000 0.938 107 K CB -0.254 32.043 32.500 -0.338 0.000 0.737 107 K HN 0.617 nan 8.250 nan 0.000 0.458 108 H N 0.467 119.589 119.070 0.086 0.000 2.428 108 H HA 0.004 4.560 4.556 -0.000 0.000 0.296 108 H C 2.080 177.528 175.328 0.200 0.000 1.062 108 H CA 0.902 57.094 56.048 0.240 0.000 1.350 108 H CB -0.007 29.858 29.762 0.171 0.000 1.403 108 H HN 0.146 nan 8.280 nan 0.000 0.533 109 L N 0.416 121.761 121.223 0.205 0.000 2.056 109 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 109 L C 2.295 179.223 176.870 0.097 0.000 1.078 109 L CA 1.095 56.010 54.840 0.125 0.000 0.749 109 L CB -0.397 41.705 42.059 0.072 0.000 0.901 109 L HN 0.193 nan 8.230 nan 0.000 0.433 110 E N 0.545 120.786 120.200 0.069 0.000 2.160 110 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 110 E C 1.962 178.596 176.600 0.056 0.000 0.991 110 E CA 1.100 57.522 56.400 0.037 0.000 0.810 110 E CB -0.112 29.590 29.700 0.003 0.000 0.742 110 E HN 0.474 nan 8.360 nan 0.000 0.466 111 A N -0.205 122.682 122.820 0.112 0.000 2.259 111 A HA 0.297 4.617 4.320 -0.000 0.000 0.208 111 A C 1.576 179.266 177.584 0.177 0.000 1.201 111 A CA 0.792 52.898 52.037 0.115 0.000 0.824 111 A CB -0.155 18.914 19.000 0.115 0.000 0.838 111 A HN 0.340 nan 8.150 nan 0.000 0.485 112 G N -2.336 106.567 108.800 0.172 0.000 2.201 112 G HA2 0.140 4.100 3.960 -0.000 0.000 0.212 112 G HA3 0.140 4.100 3.960 -0.000 0.000 0.212 112 G C 0.476 175.478 174.900 0.169 0.000 0.994 112 G CA 0.099 45.293 45.100 0.156 0.000 0.644 112 G HN 1.466 nan 8.290 nan 0.000 0.508 113 A N -0.110 122.833 122.820 0.204 0.000 2.313 113 A HA 0.786 5.105 4.320 -0.000 0.000 0.261 113 A C 1.146 178.756 177.584 0.044 0.000 1.090 113 A CA 0.910 52.991 52.037 0.073 0.000 0.807 113 A CB 0.524 19.488 19.000 -0.061 0.000 1.055 113 A HN 0.296 nan 8.150 nan 0.000 0.492 114 K N -0.387 120.020 120.400 0.012 0.000 2.350 114 K HA 0.144 4.464 4.320 -0.000 0.000 0.196 114 K C -0.242 176.401 176.600 0.072 0.000 1.084 114 K CA 0.599 56.902 56.287 0.027 0.000 0.967 114 K CB 0.220 32.737 32.500 0.029 0.000 0.950 114 K HN 0.433 nan 8.250 nan 0.000 0.512 115 K N 1.185 121.613 120.400 0.046 0.000 2.469 115 K HA 0.427 4.747 4.320 -0.000 0.000 0.254 115 K C -1.110 175.496 176.600 0.010 0.000 0.939 115 K CA -0.699 55.636 56.287 0.080 0.000 0.812 115 K CB 2.805 35.351 32.500 0.077 0.000 1.301 115 K HN -0.243 nan 8.250 nan 0.000 0.433 116 V N 3.319 123.266 119.914 0.054 0.000 2.588 116 V HA 0.505 4.624 4.120 -0.000 0.000 0.304 116 V C -0.228 175.886 176.094 0.033 0.000 1.042 116 V CA -0.831 61.486 62.300 0.028 0.000 0.877 116 V CB 1.860 33.757 31.823 0.123 0.000 0.996 116 V HN 0.598 nan 8.190 nan 0.000 0.425 117 I N 5.603 126.170 120.570 -0.004 0.000 2.354 117 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 117 I C -0.373 175.779 176.117 0.058 0.000 1.007 117 I CA -0.321 60.984 61.300 0.009 0.000 1.167 117 I CB 1.466 39.445 38.000 -0.035 0.000 1.320 117 I HN 0.451 nan 8.210 nan 0.000 0.458 118 I N 5.653 126.279 120.570 0.094 0.000 2.363 118 I HA 0.020 4.190 4.170 -0.000 0.000 0.292 118 I C 1.185 177.398 176.117 0.161 0.000 1.075 118 I CA -0.007 61.374 61.300 0.135 0.000 1.333 118 I CB 1.085 39.166 38.000 0.134 0.000 1.415 118 I HN 0.632 nan 8.210 nan 0.000 0.502 119 S N 5.497 121.315 115.700 0.197 0.000 3.305 119 S HA 0.539 5.009 4.470 -0.000 0.000 0.248 119 S C 0.171 174.924 174.600 0.255 0.000 1.288 119 S CA -0.141 58.260 58.200 0.335 0.000 1.249 119 S CB -0.446 62.963 63.200 0.348 0.000 1.116 119 S HN 0.781 nan 8.310 nan 0.000 0.465 120 A N 0.479 123.417 122.820 0.197 0.000 2.452 120 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 120 A C -3.261 174.374 177.584 0.084 0.000 1.010 120 A CA -1.399 50.686 52.037 0.079 0.000 0.613 120 A CB -0.200 18.815 19.000 0.024 0.000 1.363 120 A HN 0.328 nan 8.150 nan 0.000 0.463 121 P HA 0.320 nan 4.420 nan 0.000 0.273 121 P C -0.792 176.536 177.300 0.047 0.000 1.258 121 P CA 0.131 63.256 63.100 0.042 0.000 0.802 121 P CB 0.366 32.079 31.700 0.021 0.000 1.040 122 K N 1.482 121.908 120.400 0.045 0.000 2.619 122 K HA 0.213 4.533 4.320 -0.000 0.000 0.251 122 K C -0.794 175.830 176.600 0.039 0.000 0.987 122 K CA -0.409 55.900 56.287 0.037 0.000 0.844 122 K CB 0.353 32.876 32.500 0.038 0.000 1.237 122 K HN 0.400 nan 8.250 nan 0.000 0.447 123 N N 1.415 120.133 118.700 0.031 0.000 2.850 123 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 123 N C -0.267 175.263 175.510 0.035 0.000 1.060 123 N CA 1.444 54.513 53.050 0.031 0.000 0.825 123 N CB -0.768 37.740 38.487 0.036 0.000 1.132 123 N HN 0.871 nan 8.380 nan 0.000 0.564 124 E N 1.170 121.389 120.200 0.030 0.000 2.409 124 E HA 0.049 4.399 4.350 -0.000 0.000 0.257 124 E C 0.352 176.953 176.600 0.002 0.000 1.150 124 E CA 0.131 56.549 56.400 0.029 0.000 0.942 124 E CB 0.710 30.426 29.700 0.027 0.000 0.979 124 E HN -0.022 nan 8.360 nan 0.000 0.447 125 D N 0.720 121.118 120.400 -0.003 0.000 2.178 125 D HA 0.117 4.757 4.640 -0.000 0.000 0.202 125 D C 0.687 176.829 176.300 -0.264 0.000 0.974 125 D CA 1.061 55.029 54.000 -0.053 0.000 0.841 125 D CB 0.223 41.041 40.800 0.030 0.000 0.953 125 D HN 0.466 nan 8.370 nan 0.000 0.478 126 I N -1.231 119.198 120.570 -0.234 0.000 2.793 126 I HA 0.049 4.219 4.170 -0.000 0.000 0.295 126 I C -1.629 174.424 176.117 -0.107 0.000 1.610 126 I CA -0.267 60.878 61.300 -0.259 0.000 0.986 126 I CB 2.180 39.849 38.000 -0.551 0.000 1.402 126 I HN -0.349 nan 8.210 nan 0.000 0.500 127 T N 6.944 121.456 114.554 -0.070 0.000 2.770 127 T HA 0.625 4.975 4.350 -0.000 0.000 0.283 127 T C -0.449 174.233 174.700 -0.030 0.000 0.988 127 T CA -0.216 61.866 62.100 -0.029 0.000 0.957 127 T CB 0.832 69.692 68.868 -0.014 0.000 0.930 127 T HN 0.262 nan 8.240 nan 0.000 0.443 128 I N 2.645 123.197 120.570 -0.029 0.000 2.562 128 I HA 0.563 4.733 4.170 -0.000 0.000 0.301 128 I C -0.630 175.452 176.117 -0.059 0.000 1.003 128 I CA -1.158 60.115 61.300 -0.046 0.000 1.127 128 I CB 2.175 40.138 38.000 -0.062 0.000 1.304 128 I HN 0.240 nan 8.210 nan 0.000 0.446 129 V N 6.214 126.085 119.914 -0.071 0.000 2.380 129 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 129 V C 0.181 176.212 176.094 -0.106 0.000 1.015 129 V CA -0.762 61.494 62.300 -0.074 0.000 0.834 129 V CB 1.434 33.222 31.823 -0.057 0.000 1.009 129 V HN 0.598 nan 8.190 nan 0.000 0.428 130 M N 3.206 122.728 119.600 -0.131 0.000 2.248 130 M HA 0.207 4.687 4.480 -0.000 0.000 0.343 130 M C 1.470 177.701 176.300 -0.115 0.000 1.243 130 M CA 1.452 56.656 55.300 -0.161 0.000 1.025 130 M CB -0.544 31.964 32.600 -0.153 0.000 1.759 130 M HN 1.050 nan 8.290 nan 0.000 0.452 131 G N 2.527 111.251 108.800 -0.126 0.000 2.175 131 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 131 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 131 G C 0.469 175.330 174.900 -0.066 0.000 0.982 131 G CA 0.256 45.308 45.100 -0.079 0.000 0.641 131 G HN 0.560 nan 8.290 nan 0.000 0.527 132 V N 0.196 120.063 119.914 -0.078 0.000 3.103 132 V HA 0.251 4.371 4.120 -0.000 0.000 0.229 132 V C 1.289 177.350 176.094 -0.056 0.000 1.304 132 V CA 1.486 63.750 62.300 -0.060 0.000 1.298 132 V CB 0.508 32.295 31.823 -0.061 0.000 1.093 132 V HN 0.693 nan 8.190 nan 0.000 0.489 133 N N 0.311 118.970 118.700 -0.068 0.000 2.381 133 N HA -0.028 4.712 4.740 -0.000 0.000 0.257 133 N C 1.281 176.763 175.510 -0.045 0.000 1.409 133 N CA 0.096 53.121 53.050 -0.042 0.000 0.836 133 N CB -0.069 38.404 38.487 -0.024 0.000 1.384 133 N HN 0.504 nan 8.380 nan 0.000 0.490 134 Q N 1.138 120.856 119.800 -0.136 0.000 2.364 134 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 134 Q C 0.228 176.231 176.000 0.005 0.000 0.977 134 Q CA 1.961 57.636 55.803 -0.214 0.000 0.885 134 Q CB -0.615 27.687 28.738 -0.727 0.000 0.941 134 Q HN 0.544 nan 8.270 nan 0.000 0.464 135 D N 1.016 121.435 120.400 0.031 0.000 2.218 135 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 135 D C 1.357 177.747 176.300 0.151 0.000 0.976 135 D CA 0.848 54.927 54.000 0.132 0.000 0.853 135 D CB 0.043 40.885 40.800 0.071 0.000 0.939 135 D HN 0.048 nan 8.370 nan 0.000 0.481 136 K N -0.398 120.081 120.400 0.132 0.000 2.366 136 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 136 K C 0.697 177.439 176.600 0.235 0.000 1.044 136 K CA 0.018 56.389 56.287 0.140 0.000 0.973 136 K CB -0.580 31.980 32.500 0.100 0.000 0.767 136 K HN 0.377 nan 8.250 nan 0.000 0.475 137 Y N 3.346 123.756 120.300 0.184 0.000 2.190 137 Y HA -0.086 4.463 4.550 -0.000 0.000 0.405 137 Y C -1.310 174.702 175.900 0.187 0.000 1.262 137 Y CA -0.080 58.192 58.100 0.286 0.000 1.867 137 Y CB 0.053 38.682 38.460 0.282 0.000 1.579 137 Y HN -0.073 nan 8.280 nan 0.000 0.726 138 P HA 0.208 nan 4.420 nan 0.000 0.392 138 P C 0.210 177.341 177.300 -0.282 0.000 1.177 138 P CA 0.417 63.209 63.100 -0.513 0.000 1.405 138 P CB 1.201 32.795 31.700 -0.176 0.000 1.457 139 K N 0.393 120.603 120.400 -0.315 0.000 2.137 139 K HA 0.243 4.563 4.320 -0.000 0.000 0.202 139 K C 1.700 178.172 176.600 -0.214 0.000 1.052 139 K CA 1.319 57.507 56.287 -0.165 0.000 0.961 139 K CB 0.090 32.508 32.500 -0.137 0.000 0.741 139 K HN -0.013 nan 8.250 nan 0.000 0.452 140 A N 0.330 122.871 122.820 -0.464 0.000 2.431 140 A HA 0.121 4.441 4.320 -0.000 0.000 0.239 140 A C -0.314 176.976 177.584 -0.489 0.000 1.230 140 A CA -0.207 51.575 52.037 -0.424 0.000 0.928 140 A CB -0.024 18.789 19.000 -0.310 0.000 1.006 140 A HN 0.230 nan 8.150 nan 0.000 0.520 141 H N -0.266 118.443 119.070 -0.602 0.000 2.638 141 H HA 0.403 4.959 4.556 -0.000 0.000 0.303 141 H C 0.036 175.167 175.328 -0.328 0.000 1.034 141 H CA -0.735 55.103 56.048 -0.349 0.000 1.225 141 H CB 0.726 30.433 29.762 -0.092 0.000 1.394 141 H HN 0.364 nan 8.280 nan 0.000 0.477 142 H N 1.663 120.871 119.070 0.230 0.000 2.855 142 H HA 0.147 4.703 4.556 -0.000 0.000 0.259 142 H C 0.104 175.517 175.328 0.142 0.000 0.972 142 H CA 0.248 56.397 56.048 0.169 0.000 1.213 142 H CB 1.223 31.051 29.762 0.110 0.000 1.451 142 H HN 0.254 nan 8.280 nan 0.000 0.484 143 V N 3.124 123.164 119.914 0.210 0.000 2.326 143 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 143 V C -0.500 175.656 176.094 0.104 0.000 1.015 143 V CA -0.483 61.906 62.300 0.149 0.000 0.823 143 V CB 1.175 33.079 31.823 0.135 0.000 1.009 143 V HN 0.015 nan 8.190 nan 0.000 0.436 144 I N 3.452 124.074 120.570 0.087 0.000 2.562 144 I HA 0.568 4.738 4.170 -0.000 0.000 0.301 144 I C 0.317 176.458 176.117 0.040 0.000 1.003 144 I CA -0.051 61.278 61.300 0.048 0.000 1.127 144 I CB 2.142 40.158 38.000 0.027 0.000 1.304 144 I HN 0.532 nan 8.210 nan 0.000 0.446 145 S N 3.413 119.130 115.700 0.028 0.000 2.472 145 S HA 0.349 4.819 4.470 -0.000 0.000 0.303 145 S C 0.259 174.884 174.600 0.041 0.000 1.099 145 S CA -0.608 57.623 58.200 0.051 0.000 1.077 145 S CB 0.619 63.850 63.200 0.051 0.000 1.031 145 S HN 0.746 nan 8.310 nan 0.000 0.487 146 N N 2.976 121.724 118.700 0.081 0.000 2.276 146 N HA 0.281 5.020 4.740 -0.000 0.000 0.212 146 N C 0.659 176.277 175.510 0.180 0.000 1.127 146 N CA 0.454 53.531 53.050 0.045 0.000 0.834 146 N CB -0.102 38.329 38.487 -0.093 0.000 1.014 146 N HN 0.914 nan 8.380 nan 0.000 0.491 147 A N 0.434 123.357 122.820 0.170 0.000 6.088 147 A HA -0.236 4.084 4.320 -0.000 0.000 0.261 147 A C 0.154 177.878 177.584 0.233 0.000 2.138 147 A CA 0.735 52.865 52.037 0.156 0.000 0.708 147 A CB -1.856 17.204 19.000 0.099 0.000 1.068 147 A HN 0.585 nan 8.150 nan 0.000 0.364 148 S N -1.056 114.721 115.700 0.129 0.000 2.681 148 S HA 0.666 5.136 4.470 -0.000 0.000 0.299 148 S C 1.161 175.808 174.600 0.078 0.000 1.113 148 S CA 0.570 58.763 58.200 -0.011 0.000 1.013 148 S CB 1.650 64.840 63.200 -0.017 0.000 1.076 148 S HN 2.359 nan 8.310 nan 0.000 0.534 149 S N 0.788 116.467 115.700 -0.035 0.000 2.399 149 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 149 S C 1.581 176.217 174.600 0.061 0.000 1.022 149 S CA 1.553 59.886 58.200 0.222 0.000 0.983 149 S CB -1.464 61.918 63.200 0.303 0.000 0.803 149 S HN 0.784 nan 8.310 nan 0.000 0.480 150 T N 2.256 116.847 114.554 0.061 0.000 2.777 150 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 150 T C 1.982 176.563 174.700 -0.198 0.000 1.040 150 T CA 1.892 63.898 62.100 -0.156 0.000 1.141 150 T CB -0.962 67.953 68.868 0.079 0.000 0.868 150 T HN 0.564 nan 8.240 nan 0.000 0.444 151 T N 2.439 116.948 114.554 -0.076 0.000 2.788 151 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 151 T C 1.938 176.582 174.700 -0.094 0.000 1.044 151 T CA 0.777 62.829 62.100 -0.080 0.000 1.139 151 T CB -0.297 68.556 68.868 -0.026 0.000 0.867 151 T HN 0.374 nan 8.240 nan 0.000 0.454 152 N N 0.350 119.027 118.700 -0.038 0.000 2.381 152 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 152 N C 2.070 177.527 175.510 -0.088 0.000 1.025 152 N CA 0.717 53.755 53.050 -0.020 0.000 0.888 152 N CB -0.197 38.350 38.487 0.099 0.000 0.965 152 N HN 0.414 nan 8.380 nan 0.000 0.438 153 C N 0.077 119.237 119.300 -0.233 0.000 2.519 153 C HA 0.141 4.601 4.460 -0.000 0.000 0.281 153 C C 2.588 177.493 174.990 -0.143 0.000 1.331 153 C CA -0.069 58.793 59.018 -0.261 0.000 1.725 153 C CB -0.990 26.259 27.740 -0.818 0.000 2.079 153 C HN 0.315 nan 8.230 nan 0.000 0.496 154 L N 2.336 123.394 121.223 -0.275 0.000 2.023 154 L HA 0.229 4.568 4.340 -0.000 0.000 0.205 154 L C 2.707 179.220 176.870 -0.596 0.000 1.073 154 L CA 2.555 57.096 54.840 -0.498 0.000 0.745 154 L CB -1.153 40.695 42.059 -0.351 0.000 0.900 154 L HN 0.344 nan 8.230 nan 0.000 0.435 155 A N 0.213 122.841 122.820 -0.320 0.000 1.903 155 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 155 A C 0.148 177.609 177.584 -0.205 0.000 1.191 155 A CA 2.284 54.177 52.037 -0.240 0.000 0.638 155 A CB -2.181 16.734 19.000 -0.142 0.000 0.823 155 A HN 0.449 nan 8.150 nan 0.000 0.451 156 P HA -0.186 nan 4.420 nan 0.000 0.214 156 P C 1.443 178.756 177.300 0.022 0.000 1.163 156 P CA 1.692 64.774 63.100 -0.031 0.000 0.889 156 P CB -0.248 31.473 31.700 0.035 0.000 0.790 157 F N -1.650 118.298 119.950 -0.003 0.000 2.710 157 F HA 0.386 4.913 4.527 -0.000 0.000 0.298 157 F C 1.860 177.675 175.800 0.024 0.000 1.137 157 F CA 0.374 58.385 58.000 0.018 0.000 1.444 157 F CB -1.368 37.651 39.000 0.031 0.000 1.111 157 F HN -0.187 nan 8.300 nan 0.000 0.580 158 A N 1.460 124.019 122.820 -0.435 0.000 1.929 158 A HA -0.098 4.221 4.320 -0.000 0.000 0.216 158 A C 2.405 179.951 177.584 -0.064 0.000 1.176 158 A CA 1.392 53.260 52.037 -0.281 0.000 0.628 158 A CB -0.701 18.071 19.000 -0.380 0.000 0.816 158 A HN 0.474 nan 8.150 nan 0.000 0.444 159 K N 0.111 120.473 120.400 -0.063 0.000 2.032 159 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 159 K C 1.777 178.389 176.600 0.021 0.000 1.048 159 K CA 1.906 58.190 56.287 -0.004 0.000 0.927 159 K CB -0.357 32.130 32.500 -0.022 0.000 0.712 159 K HN 0.203 nan 8.250 nan 0.000 0.441 160 V N 2.123 122.053 119.914 0.027 0.000 2.261 160 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 160 V C 2.495 178.562 176.094 -0.046 0.000 1.047 160 V CA 1.791 64.090 62.300 -0.003 0.000 1.015 160 V CB -0.488 31.366 31.823 0.053 0.000 0.642 160 V HN 0.327 nan 8.190 nan 0.000 0.446 161 L N -0.510 120.764 121.223 0.085 0.000 1.990 161 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 161 L C 2.659 179.583 176.870 0.089 0.000 1.072 161 L CA 2.373 57.309 54.840 0.160 0.000 0.755 161 L CB -0.892 41.342 42.059 0.291 0.000 0.889 161 L HN 0.448 nan 8.230 nan 0.000 0.432 162 H N 0.290 119.359 119.070 -0.002 0.000 2.321 162 H HA -0.157 4.399 4.556 -0.000 0.000 0.300 162 H C 2.163 177.453 175.328 -0.063 0.000 1.087 162 H CA 1.935 57.974 56.048 -0.014 0.000 1.319 162 H CB 0.067 29.816 29.762 -0.022 0.000 1.379 162 H HN 0.307 nan 8.280 nan 0.000 0.501 163 E N -0.515 119.589 120.200 -0.160 0.000 2.110 163 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 163 E C 2.217 178.641 176.600 -0.294 0.000 0.988 163 E CA 1.158 57.419 56.400 -0.233 0.000 0.804 163 E CB 0.030 29.651 29.700 -0.132 0.000 0.745 163 E HN 0.471 nan 8.360 nan 0.000 0.458 164 Q N -0.544 119.006 119.800 -0.416 0.000 2.033 164 Q HA -0.051 4.288 4.340 -0.000 0.000 0.196 164 Q C 1.140 176.729 176.000 -0.686 0.000 0.970 164 Q CA 1.387 56.753 55.803 -0.729 0.000 0.828 164 Q CB 0.209 28.142 28.738 -1.342 0.000 0.895 164 Q HN 0.223 nan 8.270 nan 0.000 0.440 165 F N -1.649 118.287 119.950 -0.023 0.000 2.746 165 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 165 F C 0.657 176.444 175.800 -0.023 0.000 1.095 165 F CA 0.158 58.150 58.000 -0.014 0.000 1.224 165 F CB 0.427 39.437 39.000 0.016 0.000 1.060 165 F HN 0.029 nan 8.300 nan 0.000 0.584 166 G N 2.236 111.063 108.800 0.047 0.000 3.396 166 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.682 166 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.682 166 G C -0.649 174.392 174.900 0.234 0.000 0.924 166 G CA -0.844 44.274 45.100 0.029 0.000 0.770 166 G HN 0.229 nan 8.290 nan 0.000 0.484 167 I N 3.403 124.248 120.570 0.459 0.000 2.301 167 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 167 I C 1.818 178.028 176.117 0.154 0.000 1.046 167 I CA -0.770 60.677 61.300 0.245 0.000 1.282 167 I CB 1.191 39.274 38.000 0.139 0.000 1.409 167 I HN 0.366 nan 8.210 nan 0.000 0.484 168 V N 6.721 126.698 119.914 0.104 0.000 2.283 168 V HA -0.070 4.050 4.120 -0.000 0.000 0.243 168 V C 0.773 176.889 176.094 0.037 0.000 1.039 168 V CA 1.428 63.769 62.300 0.067 0.000 1.016 168 V CB -0.591 31.263 31.823 0.052 0.000 0.650 168 V HN 0.884 nan 8.190 nan 0.000 0.449 169 R N -1.341 119.177 120.500 0.031 0.000 2.687 169 R HA 0.643 4.983 4.340 -0.000 0.000 0.265 169 R C -0.709 175.600 176.300 0.015 0.000 1.048 169 R CA -0.324 55.783 56.100 0.011 0.000 0.884 169 R CB 1.476 31.781 30.300 0.008 0.000 1.258 169 R HN 0.223 nan 8.270 nan 0.000 0.469 170 G N 1.125 109.927 108.800 0.004 0.000 2.677 170 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 170 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 170 G C -1.477 173.424 174.900 0.002 0.000 1.435 170 G CA -1.059 44.047 45.100 0.010 0.000 0.826 170 G HN 0.382 nan 8.290 nan 0.000 0.491 171 M N 0.767 120.373 119.600 0.009 0.000 2.457 171 M HA 0.606 5.086 4.480 -0.000 0.000 0.300 171 M C -0.344 175.964 176.300 0.013 0.000 1.141 171 M CA -0.728 54.574 55.300 0.005 0.000 0.901 171 M CB 2.715 35.316 32.600 0.003 0.000 1.687 171 M HN 0.748 nan 8.290 nan 0.000 0.449 172 M N 0.082 119.687 119.600 0.009 0.000 2.658 172 M HA 0.852 5.332 4.480 -0.000 0.000 0.295 172 M C -1.231 175.080 176.300 0.018 0.000 1.248 172 M CA -0.455 54.857 55.300 0.020 0.000 0.843 172 M CB 2.568 35.180 32.600 0.020 0.000 1.749 172 M HN 0.437 nan 8.290 nan 0.000 0.464 173 T N 0.602 115.170 114.554 0.025 0.000 2.971 173 T HA 0.480 4.830 4.350 -0.000 0.000 0.304 173 T C -1.307 173.420 174.700 0.045 0.000 1.038 173 T CA -0.572 61.544 62.100 0.026 0.000 1.007 173 T CB 1.834 70.709 68.868 0.012 0.000 1.055 173 T HN 0.819 nan 8.240 nan 0.000 0.451 174 T N 2.796 117.396 114.554 0.076 0.000 2.772 174 T HA 0.498 4.848 4.350 -0.000 0.000 0.288 174 T C -0.300 174.469 174.700 0.115 0.000 0.994 174 T CA -0.465 61.715 62.100 0.132 0.000 0.951 174 T CB 0.237 69.254 68.868 0.249 0.000 0.933 174 T HN 0.341 nan 8.240 nan 0.000 0.447 175 V N 7.784 127.733 119.914 0.058 0.000 2.387 175 V HA 0.286 4.406 4.120 -0.000 0.000 0.260 175 V C 0.358 176.482 176.094 0.050 0.000 1.054 175 V CA -0.537 61.786 62.300 0.038 0.000 0.967 175 V CB -0.001 31.810 31.823 -0.019 0.000 1.036 175 V HN 0.798 nan 8.190 nan 0.000 0.481 176 H N 3.285 122.343 119.070 -0.020 0.000 2.495 176 H HA 0.447 5.003 4.556 -0.000 0.000 0.348 176 H C 0.045 175.339 175.328 -0.058 0.000 1.113 176 H CA -0.423 55.594 56.048 -0.052 0.000 1.195 176 H CB 2.074 31.835 29.762 -0.002 0.000 1.521 176 H HN 0.595 nan 8.280 nan 0.000 0.509 177 S N 3.247 118.931 115.700 -0.028 0.000 2.576 177 S HA 0.026 4.496 4.470 -0.000 0.000 0.272 177 S C -0.388 174.300 174.600 0.145 0.000 1.352 177 S CA -0.320 57.841 58.200 -0.066 0.000 1.021 177 S CB -0.010 63.032 63.200 -0.263 0.000 0.887 177 S HN 0.491 nan 8.310 nan 0.000 0.542 178 Y N 0.227 120.590 120.300 0.106 0.000 2.379 178 Y HA 0.578 5.128 4.550 -0.000 0.000 0.337 178 Y C 0.632 176.579 175.900 0.078 0.000 1.238 178 Y CA -0.960 57.186 58.100 0.076 0.000 1.405 178 Y CB -0.307 38.172 38.460 0.033 0.000 1.310 178 Y HN 0.607 nan 8.280 nan 0.000 0.569 179 T N -1.681 113.057 114.554 0.306 0.000 2.864 179 T HA 0.316 4.666 4.350 -0.000 0.000 0.289 179 T C 0.282 175.088 174.700 0.176 0.000 1.082 179 T CA -1.060 61.165 62.100 0.208 0.000 1.009 179 T CB 1.247 70.183 68.868 0.115 0.000 1.234 179 T HN 0.616 nan 8.240 nan 0.000 0.526 180 N N 0.425 119.200 118.700 0.125 0.000 2.635 180 N HA -0.055 4.685 4.740 -0.000 0.000 0.191 180 N C 0.929 176.479 175.510 0.066 0.000 1.155 180 N CA 0.755 53.857 53.050 0.087 0.000 0.927 180 N CB -0.338 38.189 38.487 0.067 0.000 0.976 180 N HN 0.789 nan 8.380 nan 0.000 0.448 181 D N -0.277 120.168 120.400 0.075 0.000 2.355 181 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 181 D C 0.702 177.103 176.300 0.168 0.000 1.004 181 D CA 0.392 54.447 54.000 0.091 0.000 0.880 181 D CB 0.502 41.352 40.800 0.083 0.000 0.911 181 D HN 0.255 nan 8.370 nan 0.000 0.528 182 Q N -0.462 119.405 119.800 0.112 0.000 2.270 182 Q HA 0.458 4.798 4.340 -0.000 0.000 0.167 182 Q C -0.156 175.887 176.000 0.071 0.000 1.023 182 Q CA -0.663 55.190 55.803 0.084 0.000 1.070 182 Q CB 0.826 29.578 28.738 0.024 0.000 1.504 182 Q HN -0.067 nan 8.270 nan 0.000 0.536 183 R N 0.226 120.732 120.500 0.011 0.000 2.744 183 R HA 0.376 4.716 4.340 -0.000 0.000 0.279 183 R C 0.942 177.202 176.300 -0.067 0.000 0.977 183 R CA -0.363 55.734 56.100 -0.005 0.000 0.906 183 R CB 0.955 31.271 30.300 0.026 0.000 1.197 183 R HN 0.638 nan 8.270 nan 0.000 0.463 184 I N 0.938 121.469 120.570 -0.065 0.000 2.133 184 I HA -0.086 4.084 4.170 -0.000 0.000 0.238 184 I C 0.523 176.597 176.117 -0.071 0.000 1.074 184 I CA 1.446 62.692 61.300 -0.089 0.000 1.342 184 I CB 0.149 38.111 38.000 -0.064 0.000 1.053 184 I HN 0.200 nan 8.210 nan 0.000 0.404 185 L N 0.949 122.146 121.223 -0.043 0.000 2.441 185 L HA 0.269 4.609 4.340 -0.000 0.000 0.270 185 L C -1.343 175.515 176.870 -0.020 0.000 0.973 185 L CA -0.967 53.853 54.840 -0.033 0.000 0.842 185 L CB 1.772 43.815 42.059 -0.027 0.000 1.239 185 L HN 0.052 nan 8.230 nan 0.000 0.406 186 D N 4.026 124.414 120.400 -0.019 0.000 8.176 186 D HA -0.149 4.491 4.640 -0.000 0.000 0.129 186 D C -0.638 175.662 176.300 0.001 0.000 1.240 186 D CA 1.400 55.394 54.000 -0.010 0.000 0.870 186 D CB -0.110 40.684 40.800 -0.010 0.000 1.709 186 D HN 0.246 nan 8.370 nan 0.000 0.979 187 L N 2.633 123.864 121.223 0.013 0.000 2.350 187 L HA 0.506 4.846 4.340 -0.000 0.000 0.260 187 L C -2.025 174.871 176.870 0.044 0.000 1.015 187 L CA -2.234 52.619 54.840 0.022 0.000 0.821 187 L CB 2.159 44.230 42.059 0.020 0.000 1.370 187 L HN 0.070 nan 8.230 nan 0.000 0.416 191 K N 1.414 121.945 120.400 0.219 0.000 2.211 191 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 191 K C 0.263 176.980 176.600 0.194 0.000 1.047 191 K CA 1.511 57.895 56.287 0.161 0.000 0.935 191 K CB 0.374 32.920 32.500 0.077 0.000 0.728 191 K HN 0.159 nan 8.250 nan 0.000 0.452 192 D N 0.959 121.554 120.400 0.325 0.000 2.373 192 D HA 0.115 4.754 4.640 -0.000 0.000 0.227 192 D C 0.719 176.976 176.300 -0.072 0.000 1.091 192 D CA -0.405 53.605 54.000 0.016 0.000 0.840 192 D CB 1.129 41.842 40.800 -0.147 0.000 1.060 192 D HN 0.130 nan 8.370 nan 0.000 0.502 193 L N 3.520 124.726 121.223 -0.028 0.000 2.353 193 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 193 L C 2.371 179.201 176.870 -0.066 0.000 1.133 193 L CA 0.594 55.416 54.840 -0.029 0.000 0.798 193 L CB -0.096 41.957 42.059 -0.011 0.000 0.922 193 L HN 0.265 nan 8.230 nan 0.000 0.445 194 R N 0.127 120.568 120.500 -0.098 0.000 2.080 194 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 194 R C 2.093 178.303 176.300 -0.151 0.000 1.107 194 R CA 0.645 56.687 56.100 -0.098 0.000 0.980 194 R CB -0.283 29.968 30.300 -0.081 0.000 0.879 194 R HN 0.355 nan 8.270 nan 0.000 0.439 195 R N 0.774 121.104 120.500 -0.284 0.000 2.316 195 R HA 0.084 4.424 4.340 -0.000 0.000 0.202 195 R C 1.870 177.971 176.300 -0.331 0.000 1.029 195 R CA 0.680 56.535 56.100 -0.407 0.000 1.018 195 R CB -0.042 29.778 30.300 -0.799 0.000 0.888 195 R HN 0.152 nan 8.270 nan 0.000 0.471 196 A N 1.167 123.867 122.820 -0.200 0.000 2.067 196 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 196 A C 0.668 178.236 177.584 -0.027 0.000 1.156 196 A CA 0.456 52.479 52.037 -0.023 0.000 0.683 196 A CB 0.085 19.101 19.000 0.025 0.000 0.808 196 A HN 0.017 nan 8.150 nan 0.000 0.455 197 R N 0.047 120.513 120.500 -0.055 0.000 2.539 197 R HA 0.449 4.789 4.340 -0.000 0.000 0.275 197 R C 0.312 176.582 176.300 -0.050 0.000 1.077 197 R CA 0.157 56.231 56.100 -0.043 0.000 1.097 197 R CB -0.303 29.972 30.300 -0.042 0.000 1.018 197 R HN 0.223 nan 8.270 nan 0.000 0.483 198 A N 2.109 124.901 122.820 -0.047 0.000 2.547 198 A HA 0.074 4.394 4.320 -0.000 0.000 0.269 198 A C 1.515 179.049 177.584 -0.084 0.000 1.041 198 A CA 0.823 52.821 52.037 -0.065 0.000 0.855 198 A CB -0.326 18.643 19.000 -0.053 0.000 0.934 198 A HN 0.857 nan 8.150 nan 0.000 0.521 199 A N 3.318 126.057 122.820 -0.134 0.000 1.940 199 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 199 A C 2.144 179.629 177.584 -0.165 0.000 1.176 199 A CA 2.025 53.961 52.037 -0.168 0.000 0.631 199 A CB -0.465 18.352 19.000 -0.305 0.000 0.814 199 A HN 1.843 nan 8.150 nan 0.000 0.446 200 A N -1.415 121.266 122.820 -0.231 0.000 2.278 200 A HA 0.226 4.546 4.320 -0.000 0.000 0.212 200 A C 1.540 179.115 177.584 -0.015 0.000 1.213 200 A CA 0.600 52.577 52.037 -0.101 0.000 0.840 200 A CB -0.067 18.849 19.000 -0.141 0.000 0.866 200 A HN 0.384 nan 8.150 nan 0.000 0.489 201 E N -0.379 119.805 120.200 -0.027 0.000 2.413 201 E HA 0.168 4.518 4.350 -0.000 0.000 0.203 201 E C -0.077 176.524 176.600 0.003 0.000 0.957 201 E CA 0.453 56.847 56.400 -0.010 0.000 0.950 201 E CB 0.562 30.249 29.700 -0.022 0.000 0.957 201 E HN 0.423 nan 8.360 nan 0.000 0.497 202 S N -0.072 115.631 115.700 0.005 0.000 2.661 202 S HA 0.535 5.005 4.470 -0.000 0.000 0.285 202 S C -0.081 174.533 174.600 0.022 0.000 1.138 202 S CA -0.682 57.523 58.200 0.009 0.000 0.855 202 S CB 1.778 64.976 63.200 -0.003 0.000 1.136 202 S HN -0.012 nan 8.310 nan 0.000 0.484 203 I N 1.914 122.494 120.570 0.017 0.000 2.312 203 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 203 I C -0.927 175.196 176.117 0.009 0.000 1.031 203 I CA -0.020 61.292 61.300 0.021 0.000 1.293 203 I CB 0.304 38.313 38.000 0.015 0.000 1.403 203 I HN 0.376 nan 8.210 nan 0.000 0.484 204 I N 9.020 129.596 120.570 0.010 0.000 2.390 204 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 204 I C -2.399 173.711 176.117 -0.012 0.000 1.016 204 I CA -1.984 59.311 61.300 -0.008 0.000 1.151 204 I CB 1.283 39.270 38.000 -0.020 0.000 1.293 204 I HN 0.216 nan 8.210 nan 0.000 0.458 205 P HA 0.224 nan 4.420 nan 0.000 0.271 205 P C -0.186 177.097 177.300 -0.028 0.000 1.216 205 P CA 0.167 63.259 63.100 -0.014 0.000 0.776 205 P CB 1.265 32.958 31.700 -0.012 0.000 0.881 206 T N 0.108 114.646 114.554 -0.028 0.000 2.647 206 T HA 0.488 4.838 4.350 -0.000 0.000 0.302 206 T C -0.838 173.845 174.700 -0.030 0.000 1.389 206 T CA -0.321 61.755 62.100 -0.040 0.000 1.037 206 T CB 0.198 69.027 68.868 -0.066 0.000 1.755 206 T HN 0.387 nan 8.240 nan 0.000 0.467 207 T N -0.427 114.107 114.554 -0.033 0.000 2.847 207 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 207 T C -0.214 174.471 174.700 -0.025 0.000 0.984 207 T CA -0.421 61.666 62.100 -0.023 0.000 0.988 207 T CB 1.274 70.132 68.868 -0.017 0.000 1.040 207 T HN 0.772 nan 8.240 nan 0.000 0.528 208 T N -0.644 113.901 114.554 -0.014 0.000 3.291 208 T HA 0.543 4.893 4.350 -0.000 0.000 0.344 208 T C 0.745 175.440 174.700 -0.008 0.000 1.293 208 T CA -0.100 61.995 62.100 -0.009 0.000 1.108 208 T CB 0.876 69.751 68.868 0.012 0.000 1.231 208 T HN 0.960 nan 8.240 nan 0.000 0.474 209 G N 1.689 110.483 108.800 -0.009 0.000 3.088 209 G HA2 0.405 4.365 3.960 -0.000 0.000 0.217 209 G HA3 0.405 4.365 3.960 -0.000 0.000 0.217 209 G C 1.565 176.454 174.900 -0.018 0.000 1.159 209 G CA 0.718 45.811 45.100 -0.012 0.000 0.760 209 G HN 0.957 nan 8.290 nan 0.000 0.550 210 A N 1.763 124.573 122.820 -0.018 0.000 1.873 210 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 210 A C 2.832 180.385 177.584 -0.051 0.000 1.193 210 A CA 2.501 54.517 52.037 -0.034 0.000 0.629 210 A CB -1.020 17.959 19.000 -0.036 0.000 0.826 210 A HN 0.880 nan 8.150 nan 0.000 0.447 211 A N -0.565 122.229 122.820 -0.044 0.000 1.940 211 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 211 A C 2.137 179.688 177.584 -0.055 0.000 1.190 211 A CA 2.318 54.324 52.037 -0.052 0.000 0.647 211 A CB -0.463 18.517 19.000 -0.034 0.000 0.821 211 A HN 0.634 nan 8.150 nan 0.000 0.457 212 K N -1.197 119.178 120.400 -0.042 0.000 2.168 212 K HA 0.269 4.589 4.320 -0.000 0.000 0.201 212 K C 2.294 178.869 176.600 -0.042 0.000 1.049 212 K CA 0.678 56.941 56.287 -0.040 0.000 0.974 212 K CB -0.221 32.262 32.500 -0.028 0.000 0.792 212 K HN 0.370 nan 8.250 nan 0.000 0.463 213 A N 1.496 124.294 122.820 -0.036 0.000 2.032 213 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 213 A C 2.255 179.811 177.584 -0.046 0.000 1.165 213 A CA 1.297 53.314 52.037 -0.032 0.000 0.645 213 A CB -0.826 18.161 19.000 -0.022 0.000 0.807 213 A HN 0.066 nan 8.150 nan 0.000 0.453 214 V N -0.279 119.596 119.914 -0.065 0.000 2.546 214 V HA -0.322 3.798 4.120 -0.000 0.000 0.254 214 V C 2.925 178.972 176.094 -0.079 0.000 1.076 214 V CA 1.830 64.078 62.300 -0.086 0.000 1.087 214 V CB -1.180 30.572 31.823 -0.119 0.000 0.674 214 V HN 0.645 nan 8.190 nan 0.000 0.470 215 A N -0.510 122.269 122.820 -0.068 0.000 2.070 215 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 215 A C 2.143 179.698 177.584 -0.047 0.000 1.159 215 A CA 1.388 53.387 52.037 -0.062 0.000 0.656 215 A CB -0.435 18.533 19.000 -0.053 0.000 0.800 215 A HN 0.558 nan 8.150 nan 0.000 0.453 216 L N -0.523 120.676 121.223 -0.041 0.000 2.217 216 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 216 L C 2.214 179.064 176.870 -0.033 0.000 1.107 216 L CA 1.228 56.049 54.840 -0.032 0.000 0.783 216 L CB -0.124 41.919 42.059 -0.027 0.000 0.919 216 L HN 0.453 nan 8.230 nan 0.000 0.442 217 V N -4.682 115.207 119.914 -0.042 0.000 3.635 217 V HA 0.211 4.331 4.120 -0.000 0.000 0.266 217 V C 0.841 176.909 176.094 -0.043 0.000 1.316 217 V CA -0.038 62.237 62.300 -0.041 0.000 1.060 217 V CB 0.359 32.153 31.823 -0.048 0.000 0.820 217 V HN 0.172 nan 8.190 nan 0.000 0.447 218 L N 1.080 122.271 121.223 -0.054 0.000 2.502 218 L HA 0.441 4.781 4.340 -0.000 0.000 0.249 218 L C -1.918 174.911 176.870 -0.067 0.000 1.446 218 L CA -1.338 53.466 54.840 -0.059 0.000 0.887 218 L CB 1.749 43.757 42.059 -0.085 0.000 1.126 218 L HN 0.029 nan 8.230 nan 0.000 0.509 219 P HA -0.240 nan 4.420 nan 0.000 0.218 219 P C 1.037 178.306 177.300 -0.051 0.000 1.152 219 P CA 1.477 64.554 63.100 -0.038 0.000 0.857 219 P CB 0.286 31.976 31.700 -0.017 0.000 0.787 220 E N -0.991 119.178 120.200 -0.050 0.000 2.401 220 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 220 E C 1.339 177.830 176.600 -0.182 0.000 1.023 220 E CA 0.614 56.978 56.400 -0.060 0.000 0.859 220 E CB -0.404 29.328 29.700 0.053 0.000 0.780 220 E HN 0.366 nan 8.360 nan 0.000 0.523 221 L N 0.671 121.767 121.223 -0.212 0.000 2.628 221 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 221 L C 0.844 177.638 176.870 -0.127 0.000 1.137 221 L CA -0.210 54.493 54.840 -0.228 0.000 0.909 221 L CB -0.030 41.882 42.059 -0.245 0.000 1.137 221 L HN -0.087 nan 8.230 nan 0.000 0.470 222 K N 0.996 121.343 120.400 -0.089 0.000 2.484 222 K HA 0.157 4.477 4.320 -0.000 0.000 0.280 222 K C 1.251 177.821 176.600 -0.049 0.000 1.013 222 K CA 0.997 57.248 56.287 -0.059 0.000 1.029 222 K CB 0.367 32.842 32.500 -0.041 0.000 0.902 222 K HN 0.213 nan 8.250 nan 0.000 0.481 223 G N 3.513 112.288 108.800 -0.042 0.000 2.189 223 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 223 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 223 G C 0.570 175.451 174.900 -0.033 0.000 0.975 223 G CA 0.817 45.898 45.100 -0.031 0.000 0.644 223 G HN 0.734 nan 8.290 nan 0.000 0.537 224 K N -0.892 119.479 120.400 -0.049 0.000 2.354 224 K HA 0.432 4.752 4.320 -0.000 0.000 0.194 224 K C 0.782 177.357 176.600 -0.042 0.000 1.038 224 K CA 0.228 56.487 56.287 -0.046 0.000 1.052 224 K CB 0.543 33.003 32.500 -0.068 0.000 0.861 224 K HN 0.387 nan 8.250 nan 0.000 0.535 225 L N 0.726 121.920 121.223 -0.049 0.000 2.370 225 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 225 L C -0.648 176.202 176.870 -0.033 0.000 1.002 225 L CA -1.061 53.753 54.840 -0.043 0.000 0.818 225 L CB 1.720 43.741 42.059 -0.063 0.000 1.325 225 L HN -0.061 nan 8.230 nan 0.000 0.418 226 N N 0.053 118.738 118.700 -0.024 0.000 2.494 226 N HA 0.815 5.555 4.740 -0.000 0.000 0.270 226 N C -1.185 174.317 175.510 -0.013 0.000 1.285 226 N CA -0.174 52.865 53.050 -0.018 0.000 0.812 226 N CB 3.043 41.522 38.487 -0.013 0.000 1.557 226 N HN 0.797 nan 8.380 nan 0.000 0.487 227 G N -0.096 108.698 108.800 -0.010 0.000 2.559 227 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 227 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 227 G C -1.242 173.657 174.900 -0.001 0.000 1.424 227 G CA -0.552 44.546 45.100 -0.004 0.000 0.786 227 G HN 0.637 nan 8.290 nan 0.000 0.485 228 M N -1.060 118.544 119.600 0.006 0.000 2.948 228 M HA 0.933 5.413 4.480 -0.000 0.000 0.278 228 M C -0.906 175.404 176.300 0.017 0.000 1.293 228 M CA -1.126 54.177 55.300 0.005 0.000 0.777 228 M CB 1.924 34.525 32.600 0.001 0.000 1.713 228 M HN 1.472 nan 8.290 nan 0.000 0.444 229 A N 1.094 123.922 122.820 0.012 0.000 2.469 229 A HA 0.917 5.237 4.320 -0.000 0.000 0.299 229 A C -1.331 176.265 177.584 0.019 0.000 1.098 229 A CA -0.889 51.164 52.037 0.027 0.000 0.737 229 A CB 2.205 21.210 19.000 0.009 0.000 1.312 229 A HN 0.937 nan 8.150 nan 0.000 0.414 230 M N 2.684 122.308 119.600 0.039 0.000 2.060 230 M HA 0.298 4.778 4.480 -0.000 0.000 0.275 230 M C -0.714 175.619 176.300 0.055 0.000 0.919 230 M CA -0.601 54.718 55.300 0.031 0.000 0.970 230 M CB 1.461 34.075 32.600 0.023 0.000 1.670 230 M HN 0.622 nan 8.290 nan 0.000 0.440 231 R N 2.058 122.586 120.500 0.047 0.000 2.438 231 R HA 0.565 4.905 4.340 -0.000 0.000 0.287 231 R C -0.274 176.079 176.300 0.087 0.000 1.077 231 R CA -0.151 55.997 56.100 0.081 0.000 1.034 231 R CB 0.709 31.042 30.300 0.056 0.000 0.993 231 R HN 0.593 nan 8.270 nan 0.000 0.459 232 V N 0.108 120.091 119.914 0.115 0.000 3.141 232 V HA 0.528 4.648 4.120 -0.000 0.000 0.312 232 V C -2.438 173.766 176.094 0.183 0.000 1.157 232 V CA -2.565 59.800 62.300 0.109 0.000 1.041 232 V CB 2.367 34.229 31.823 0.065 0.000 1.071 232 V HN 0.435 nan 8.190 nan 0.000 0.441 233 P HA 0.186 nan 4.420 nan 0.000 0.246 233 P C -0.237 177.167 177.300 0.174 0.000 1.675 233 P CA 0.549 63.805 63.100 0.261 0.000 0.908 233 P CB -0.868 30.923 31.700 0.152 0.000 1.890 234 T N -3.361 111.185 114.554 -0.013 0.000 2.863 234 T HA 0.398 4.748 4.350 -0.000 0.000 0.285 234 T C -2.111 172.201 174.700 -0.646 0.000 1.009 234 T CA -2.484 59.505 62.100 -0.185 0.000 0.989 234 T CB 2.382 71.179 68.868 -0.118 0.000 1.004 234 T HN -0.158 nan 8.240 nan 0.000 0.455 235 P HA 0.044 nan 4.420 nan 0.000 0.225 235 P C 0.047 177.072 177.300 -0.458 0.000 1.156 235 P CA 0.717 63.407 63.100 -0.683 0.000 0.787 235 P CB 0.128 31.675 31.700 -0.255 0.000 0.802 236 N N -1.837 116.670 118.700 -0.323 0.000 2.935 236 N HA 0.348 5.088 4.740 -0.000 0.000 0.248 236 N C -1.997 173.400 175.510 -0.187 0.000 1.276 236 N CA -0.369 52.545 53.050 -0.227 0.000 0.906 236 N CB 1.219 39.598 38.487 -0.180 0.000 1.564 236 N HN -0.265 nan 8.380 nan 0.000 0.500 237 V N 0.301 120.090 119.914 -0.208 0.000 3.256 237 V HA -0.022 4.098 4.120 -0.000 0.000 0.469 237 V C -0.790 175.116 176.094 -0.314 0.000 0.682 237 V CA 0.003 62.186 62.300 -0.195 0.000 2.010 237 V CB -1.173 30.620 31.823 -0.050 0.000 2.471 237 V HN 0.839 nan 8.190 nan 0.000 0.498 238 S N 2.040 117.408 115.700 -0.552 0.000 2.732 238 S HA 0.952 5.422 4.470 -0.000 0.000 0.293 238 S C -0.623 173.727 174.600 -0.417 0.000 1.159 238 S CA -0.270 57.521 58.200 -0.681 0.000 0.847 238 S CB 2.529 64.918 63.200 -1.351 0.000 1.169 238 S HN 1.891 nan 8.310 nan 0.000 0.501 239 V N 1.083 120.898 119.914 -0.165 0.000 2.851 239 V HA 0.654 4.774 4.120 -0.000 0.000 0.307 239 V C -1.566 174.595 176.094 0.111 0.000 1.129 239 V CA -0.456 61.807 62.300 -0.061 0.000 0.932 239 V CB 1.865 33.340 31.823 -0.580 0.000 1.024 239 V HN 0.690 nan 8.190 nan 0.000 0.426 240 V N 4.835 124.823 119.914 0.123 0.000 2.481 240 V HA 0.546 4.666 4.120 -0.000 0.000 0.286 240 V C -0.597 175.500 176.094 0.006 0.000 1.042 240 V CA -0.209 62.153 62.300 0.103 0.000 0.928 240 V CB 1.819 33.730 31.823 0.147 0.000 0.986 240 V HN 0.996 nan 8.190 nan 0.000 0.462 241 D N 4.136 124.549 120.400 0.022 0.000 2.420 241 D HA 0.376 5.016 4.640 -0.000 0.000 0.255 241 D C -1.056 175.273 176.300 0.048 0.000 1.185 241 D CA -0.365 53.628 54.000 -0.012 0.000 0.904 241 D CB 1.327 42.098 40.800 -0.049 0.000 1.102 241 D HN 0.337 nan 8.370 nan 0.000 0.534 242 L N 4.354 125.640 121.223 0.105 0.000 2.282 242 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 242 L C -1.420 175.500 176.870 0.083 0.000 1.033 242 L CA -0.551 54.367 54.840 0.131 0.000 0.807 242 L CB 1.603 43.829 42.059 0.278 0.000 1.209 242 L HN 0.209 nan 8.230 nan 0.000 0.423 243 V N 5.231 125.177 119.914 0.053 0.000 2.448 243 V HA 0.948 5.068 4.120 -0.000 0.000 0.295 243 V C -0.014 176.104 176.094 0.041 0.000 1.025 243 V CA -0.006 62.316 62.300 0.036 0.000 0.859 243 V CB 1.065 32.898 31.823 0.016 0.000 0.988 243 V HN 1.045 nan 8.190 nan 0.000 0.431 244 A N 3.907 126.754 122.820 0.045 0.000 2.606 244 A HA 0.839 5.158 4.320 -0.000 0.000 0.293 244 A C -1.124 176.484 177.584 0.040 0.000 1.082 244 A CA -0.685 51.380 52.037 0.047 0.000 0.685 244 A CB 1.783 20.826 19.000 0.071 0.000 1.284 244 A HN 0.584 nan 8.150 nan 0.000 0.408 245 E N 0.683 120.907 120.200 0.040 0.000 2.156 245 E HA 0.516 4.866 4.350 -0.000 0.000 0.279 245 E C -1.251 175.382 176.600 0.056 0.000 0.965 245 E CA -0.437 55.983 56.400 0.035 0.000 0.789 245 E CB 1.586 31.303 29.700 0.027 0.000 1.098 245 E HN 0.409 nan 8.360 nan 0.000 0.397 246 L N 2.378 123.632 121.223 0.052 0.000 2.334 246 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 246 L C 1.545 178.457 176.870 0.069 0.000 1.020 246 L CA 0.010 54.901 54.840 0.084 0.000 0.812 246 L CB 0.981 43.086 42.059 0.077 0.000 1.264 246 L HN 0.531 nan 8.230 nan 0.000 0.439 247 E N 0.560 120.815 120.200 0.092 0.000 2.112 247 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 247 E C -0.147 176.489 176.600 0.060 0.000 0.979 247 E CA 0.872 57.312 56.400 0.067 0.000 0.814 247 E CB 0.208 29.947 29.700 0.065 0.000 0.762 247 E HN 0.419 nan 8.360 nan 0.000 0.460 248 K N 1.184 121.638 120.400 0.090 0.000 2.095 248 K HA 0.239 4.559 4.320 -0.000 0.000 0.252 248 K C -0.359 176.250 176.600 0.015 0.000 0.977 248 K CA -0.555 55.779 56.287 0.078 0.000 0.900 248 K CB 1.336 33.933 32.500 0.161 0.000 1.060 248 K HN -0.171 nan 8.250 nan 0.000 0.449 249 E N 1.324 121.521 120.200 -0.005 0.000 2.338 249 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 249 E C -0.927 175.607 176.600 -0.109 0.000 1.029 249 E CA -0.331 56.041 56.400 -0.047 0.000 0.872 249 E CB 0.919 30.604 29.700 -0.025 0.000 1.015 249 E HN 0.381 nan 8.360 nan 0.000 0.417 250 V N 0.039 119.849 119.914 -0.173 0.000 3.202 250 V HA 0.838 4.958 4.120 -0.000 0.000 0.306 250 V C -0.486 175.503 176.094 -0.176 0.000 1.283 250 V CA -0.432 61.710 62.300 -0.264 0.000 1.065 250 V CB 1.726 33.187 31.823 -0.603 0.000 1.079 250 V HN 0.766 nan 8.190 nan 0.000 0.448 251 T N -2.474 111.983 114.554 -0.163 0.000 2.906 251 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 251 T C 0.698 175.342 174.700 -0.093 0.000 1.075 251 T CA 0.017 62.059 62.100 -0.096 0.000 1.005 251 T CB 1.523 70.359 68.868 -0.054 0.000 1.136 251 T HN 0.856 nan 8.240 nan 0.000 0.498 252 V N 1.556 121.436 119.914 -0.056 0.000 2.282 252 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 252 V C 2.621 178.714 176.094 -0.001 0.000 1.057 252 V CA 2.392 64.673 62.300 -0.031 0.000 1.032 252 V CB -1.102 30.712 31.823 -0.015 0.000 0.645 252 V HN 0.948 nan 8.190 nan 0.000 0.447 253 E N 0.131 120.334 120.200 0.004 0.000 2.085 253 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 253 E C 2.170 178.789 176.600 0.033 0.000 0.994 253 E CA 1.624 58.040 56.400 0.026 0.000 0.801 253 E CB -0.341 29.370 29.700 0.018 0.000 0.743 253 E HN 0.720 nan 8.360 nan 0.000 0.453 254 E N 0.385 120.590 120.200 0.009 0.000 2.051 254 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 254 E C 1.982 178.644 176.600 0.103 0.000 0.991 254 E CA 1.273 57.695 56.400 0.037 0.000 0.799 254 E CB 0.115 29.800 29.700 -0.025 0.000 0.748 254 E HN 0.104 nan 8.360 nan 0.000 0.449 255 V N 1.881 121.806 119.914 0.018 0.000 2.295 255 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 255 V C 2.063 178.264 176.094 0.179 0.000 1.049 255 V CA 1.879 64.247 62.300 0.114 0.000 1.024 255 V CB -0.600 31.218 31.823 -0.008 0.000 0.648 255 V HN 0.313 nan 8.190 nan 0.000 0.447 256 N N 0.395 119.178 118.700 0.139 0.000 2.188 256 N HA -0.082 4.658 4.740 -0.000 0.000 0.184 256 N C 1.869 177.418 175.510 0.065 0.000 1.018 256 N CA 1.536 54.713 53.050 0.213 0.000 0.858 256 N CB -0.461 38.195 38.487 0.282 0.000 0.989 256 N HN 0.488 nan 8.380 nan 0.000 0.426 257 A N 0.911 123.754 122.820 0.039 0.000 1.933 257 A HA -0.000 4.319 4.320 -0.000 0.000 0.218 257 A C 2.348 179.913 177.584 -0.032 0.000 1.175 257 A CA 1.908 53.926 52.037 -0.032 0.000 0.628 257 A CB -0.729 18.281 19.000 0.016 0.000 0.814 257 A HN 0.314 nan 8.150 nan 0.000 0.444 258 A N -0.341 122.521 122.820 0.070 0.000 1.898 258 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 258 A C 2.166 179.762 177.584 0.019 0.000 1.181 258 A CA 1.393 53.465 52.037 0.058 0.000 0.620 258 A CB -0.564 18.522 19.000 0.144 0.000 0.819 258 A HN 0.457 nan 8.150 nan 0.000 0.442 259 L N -0.625 120.636 121.223 0.063 0.000 2.056 259 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 259 L C 2.633 179.475 176.870 -0.047 0.000 1.078 259 L CA 1.885 56.772 54.840 0.079 0.000 0.749 259 L CB -0.405 41.768 42.059 0.190 0.000 0.901 259 L HN 0.475 nan 8.230 nan 0.000 0.433 260 K N 0.508 120.698 120.400 -0.349 0.000 2.026 260 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 260 K C 2.179 178.620 176.600 -0.266 0.000 1.048 260 K CA 1.407 57.292 56.287 -0.669 0.000 0.929 260 K CB -0.135 31.671 32.500 -1.158 0.000 0.713 260 K HN 0.235 nan 8.250 nan 0.000 0.439 261 A N 1.026 123.738 122.820 -0.180 0.000 1.908 261 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 261 A C 2.320 179.870 177.584 -0.057 0.000 1.181 261 A CA 2.078 54.056 52.037 -0.097 0.000 0.627 261 A CB -0.849 18.109 19.000 -0.069 0.000 0.818 261 A HN 0.524 nan 8.150 nan 0.000 0.445 262 A N -0.432 122.364 122.820 -0.041 0.000 1.929 262 A HA 0.257 4.577 4.320 -0.000 0.000 0.216 262 A C 2.457 180.045 177.584 0.007 0.000 1.176 262 A CA 1.768 53.799 52.037 -0.011 0.000 0.628 262 A CB -0.876 18.128 19.000 0.008 0.000 0.816 262 A HN 1.047 nan 8.150 nan 0.000 0.444 263 A N 0.034 122.862 122.820 0.014 0.000 1.969 263 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 263 A C 1.807 179.408 177.584 0.028 0.000 1.169 263 A CA 1.537 53.602 52.037 0.047 0.000 0.635 263 A CB -0.378 18.681 19.000 0.097 0.000 0.810 263 A HN 0.646 nan 8.150 nan 0.000 0.445 264 E N -0.874 119.324 120.200 -0.003 0.000 2.447 264 E HA 0.154 4.503 4.350 -0.000 0.000 0.195 264 E C 1.477 178.074 176.600 -0.004 0.000 1.028 264 E CA 0.234 56.632 56.400 -0.003 0.000 0.876 264 E CB 0.186 29.874 29.700 -0.021 0.000 0.885 264 E HN 0.557 nan 8.360 nan 0.000 0.500 265 G N 2.014 110.810 108.800 -0.008 0.000 3.157 265 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.206 265 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.206 265 G C 1.078 175.976 174.900 -0.002 0.000 1.903 265 G CA 0.237 45.333 45.100 -0.008 0.000 0.771 265 G HN 0.194 nan 8.290 nan 0.000 0.750 266 E N 0.223 120.420 120.200 -0.006 0.000 2.130 266 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 266 E C 1.806 178.406 176.600 -0.000 0.000 0.998 266 E CA 1.151 57.548 56.400 -0.005 0.000 0.806 266 E CB -0.345 29.349 29.700 -0.011 0.000 0.738 266 E HN 0.335 nan 8.360 nan 0.000 0.459 267 L N 1.061 122.288 121.223 0.007 0.000 2.741 267 L HA 0.197 4.537 4.340 -0.000 0.000 0.237 267 L C 0.806 177.690 176.870 0.023 0.000 1.178 267 L CA -0.473 54.376 54.840 0.015 0.000 0.973 267 L CB 0.002 42.079 42.059 0.029 0.000 1.255 267 L HN 0.039 nan 8.230 nan 0.000 0.498 268 K N 1.019 121.430 120.400 0.019 0.000 2.511 268 K HA 0.100 4.420 4.320 -0.000 0.000 0.280 268 K C 1.264 177.878 176.600 0.024 0.000 1.008 268 K CA 1.153 57.455 56.287 0.024 0.000 1.050 268 K CB 0.331 32.842 32.500 0.017 0.000 0.889 268 K HN 0.279 nan 8.250 nan 0.000 0.484 269 G N 3.699 112.518 108.800 0.031 0.000 2.299 269 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 269 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 269 G C 0.813 175.732 174.900 0.031 0.000 1.027 269 G CA 0.390 45.507 45.100 0.028 0.000 0.619 269 G HN 0.626 nan 8.290 nan 0.000 0.513 270 I N -0.399 120.190 120.570 0.032 0.000 3.039 270 I HA 0.381 4.551 4.170 -0.000 0.000 0.270 270 I C 0.723 176.877 176.117 0.061 0.000 1.150 270 I CA 0.201 61.522 61.300 0.035 0.000 1.448 270 I CB 0.353 38.361 38.000 0.014 0.000 1.197 270 I HN 0.180 nan 8.210 nan 0.000 0.450 271 L N 1.422 122.688 121.223 0.072 0.000 2.305 271 L HA 0.730 5.070 4.340 -0.000 0.000 0.284 271 L C -0.228 176.711 176.870 0.115 0.000 1.013 271 L CA -0.295 54.608 54.840 0.106 0.000 0.819 271 L CB 1.067 43.195 42.059 0.114 0.000 1.227 271 L HN 0.026 nan 8.230 nan 0.000 0.417 272 A N 4.354 127.258 122.820 0.139 0.000 2.313 272 A HA 0.708 5.028 4.320 -0.000 0.000 0.323 272 A C -1.864 175.855 177.584 0.225 0.000 1.133 272 A CA -0.462 51.672 52.037 0.163 0.000 0.847 272 A CB 0.996 20.087 19.000 0.152 0.000 1.308 272 A HN 0.735 nan 8.150 nan 0.000 0.475 273 Y N 0.400 120.745 120.300 0.076 0.000 2.373 273 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 273 Y C -0.301 175.651 175.900 0.086 0.000 0.979 273 Y CA -0.241 57.901 58.100 0.069 0.000 1.080 273 Y CB 1.942 40.431 38.460 0.048 0.000 1.190 273 Y HN 0.725 nan 8.280 nan 0.000 0.446 274 S N 4.463 119.979 115.700 -0.306 0.000 2.557 274 S HA 0.388 4.858 4.470 -0.000 0.000 0.291 274 S C -0.550 173.864 174.600 -0.310 0.000 1.116 274 S CA -0.590 57.504 58.200 -0.175 0.000 0.992 274 S CB 1.165 64.401 63.200 0.060 0.000 1.028 274 S HN 0.878 nan 8.310 nan 0.000 0.484 275 E N 2.064 122.152 120.200 -0.187 0.000 2.501 275 E HA 0.154 4.503 4.350 -0.000 0.000 0.200 275 E C -0.395 176.182 176.600 -0.038 0.000 1.016 275 E CA -0.174 56.151 56.400 -0.126 0.000 0.921 275 E CB 0.463 30.140 29.700 -0.039 0.000 1.034 275 E HN 0.558 nan 8.360 nan 0.000 0.468 276 E N 2.313 122.501 120.200 -0.021 0.000 2.266 276 E HA 0.133 4.482 4.350 -0.000 0.000 0.277 276 E C -2.139 174.476 176.600 0.025 0.000 1.018 276 E CA -2.314 54.082 56.400 -0.008 0.000 0.840 276 E CB 1.023 30.703 29.700 -0.035 0.000 1.082 276 E HN -0.008 nan 8.360 nan 0.000 0.395 277 P HA 0.176 nan 4.420 nan 0.000 0.237 277 P C -0.331 176.997 177.300 0.045 0.000 1.788 277 P CA 0.130 63.260 63.100 0.050 0.000 1.061 277 P CB -0.008 31.709 31.700 0.029 0.000 1.967 278 L N 2.058 123.324 121.223 0.071 0.000 2.416 278 L HA 0.635 4.975 4.340 -0.000 0.000 0.263 278 L C 0.985 177.888 176.870 0.056 0.000 1.065 278 L CA -1.199 53.629 54.840 -0.021 0.000 0.798 278 L CB 1.399 43.344 42.059 -0.190 0.000 1.267 278 L HN 0.055 nan 8.230 nan 0.000 0.467 279 V N -3.340 116.507 119.914 -0.111 0.000 3.155 279 V HA 0.395 4.515 4.120 -0.000 0.000 0.313 279 V C 0.849 176.715 176.094 -0.379 0.000 1.162 279 V CA -0.036 62.236 62.300 -0.046 0.000 1.048 279 V CB 1.356 33.197 31.823 0.031 0.000 1.092 279 V HN 0.895 nan 8.190 nan 0.000 0.447 280 S N 0.408 116.007 115.700 -0.169 0.000 2.372 280 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 280 S C 1.798 176.301 174.600 -0.162 0.000 1.044 280 S CA 1.765 59.863 58.200 -0.170 0.000 1.050 280 S CB -0.747 62.558 63.200 0.175 0.000 0.901 280 S HN 0.794 nan 8.310 nan 0.000 0.447 281 R N 1.675 122.101 120.500 -0.123 0.000 2.170 281 R HA -0.052 4.288 4.340 -0.000 0.000 0.242 281 R C 1.548 177.740 176.300 -0.181 0.000 1.145 281 R CA 1.465 57.492 56.100 -0.122 0.000 0.984 281 R CB -1.082 29.161 30.300 -0.094 0.000 0.869 281 R HN 0.624 nan 8.270 nan 0.000 0.455 282 D N -0.763 119.466 120.400 -0.285 0.000 2.310 282 D HA -0.133 4.507 4.640 -0.000 0.000 0.212 282 D C 0.850 176.803 176.300 -0.577 0.000 0.965 282 D CA 0.950 54.696 54.000 -0.424 0.000 0.879 282 D CB -0.008 40.468 40.800 -0.540 0.000 0.921 282 D HN 0.323 nan 8.370 nan 0.000 0.510 283 Y N 0.018 120.112 120.300 -0.345 0.000 2.485 283 Y HA 0.127 4.677 4.550 -0.000 0.000 0.260 283 Y C 0.591 176.408 175.900 -0.139 0.000 1.173 283 Y CA -0.709 57.232 58.100 -0.265 0.000 1.252 283 Y CB -0.027 38.226 38.460 -0.345 0.000 1.123 283 Y HN -0.229 nan 8.280 nan 0.000 0.524 284 N N 0.999 119.683 118.700 -0.028 0.000 2.438 284 N HA 0.287 5.027 4.740 -0.000 0.000 0.267 284 N C 0.951 176.494 175.510 0.055 0.000 1.222 284 N CA 1.474 54.537 53.050 0.021 0.000 0.930 284 N CB 0.399 38.867 38.487 -0.031 0.000 1.083 284 N HN 0.507 nan 8.380 nan 0.000 0.476 285 G N 1.490 110.359 108.800 0.114 0.000 2.179 285 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 285 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 285 G C 0.160 175.043 174.900 -0.028 0.000 0.990 285 G CA 0.124 45.254 45.100 0.049 0.000 0.646 285 G HN 0.793 nan 8.290 nan 0.000 0.517 286 S N 0.995 116.702 115.700 0.011 0.000 2.525 286 S HA 0.422 4.892 4.470 -0.000 0.000 0.285 286 S C 1.874 176.433 174.600 -0.069 0.000 1.283 286 S CA 1.318 59.525 58.200 0.011 0.000 1.072 286 S CB 0.753 64.043 63.200 0.150 0.000 0.867 286 S HN 1.155 nan 8.310 nan 0.000 0.492 287 T N 2.023 116.478 114.554 -0.166 0.000 3.065 287 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 287 T C 0.894 175.517 174.700 -0.129 0.000 1.099 287 T CA 0.396 62.286 62.100 -0.350 0.000 1.063 287 T CB -0.634 67.898 68.868 -0.560 0.000 0.948 287 T HN 0.603 nan 8.240 nan 0.000 0.506 288 V N -0.122 119.781 119.914 -0.019 0.000 3.264 288 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 288 V C 1.221 177.363 176.094 0.080 0.000 1.086 288 V CA -0.323 62.000 62.300 0.040 0.000 1.090 288 V CB 0.996 32.863 31.823 0.073 0.000 1.112 288 V HN 0.205 nan 8.190 nan 0.000 0.472 289 S N 0.439 116.189 115.700 0.084 0.000 2.478 289 S HA 0.185 4.655 4.470 -0.000 0.000 0.222 289 S C 0.779 175.448 174.600 0.115 0.000 1.008 289 S CA 0.879 59.139 58.200 0.099 0.000 0.928 289 S CB -0.023 63.210 63.200 0.056 0.000 0.781 289 S HN 1.147 nan 8.310 nan 0.000 0.518 290 S N 0.540 116.316 115.700 0.127 0.000 2.563 290 S HA 0.442 4.912 4.470 -0.000 0.000 0.279 290 S C -1.532 173.151 174.600 0.139 0.000 1.155 290 S CA -0.540 57.747 58.200 0.145 0.000 0.928 290 S CB 1.458 64.764 63.200 0.176 0.000 1.107 290 S HN 0.022 nan 8.310 nan 0.000 0.462 291 T N 5.521 120.145 114.554 0.117 0.000 2.864 291 T HA 0.414 4.764 4.350 -0.000 0.000 0.299 291 T C -0.160 174.573 174.700 0.055 0.000 1.011 291 T CA -0.547 61.623 62.100 0.116 0.000 0.975 291 T CB 0.452 69.420 68.868 0.168 0.000 0.962 291 T HN 0.592 nan 8.240 nan 0.000 0.448 292 I N 3.283 123.859 120.570 0.010 0.000 2.587 292 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 292 I C 0.983 177.030 176.117 -0.118 0.000 1.134 292 I CA 0.135 61.367 61.300 -0.114 0.000 1.410 292 I CB 0.137 38.106 38.000 -0.052 0.000 1.392 292 I HN 0.719 nan 8.210 nan 0.000 0.545 293 D N 6.819 127.145 120.400 -0.123 0.000 2.522 293 D HA 0.232 4.872 4.640 -0.000 0.000 0.218 293 D C 1.127 177.346 176.300 -0.135 0.000 1.149 293 D CA -0.152 53.829 54.000 -0.033 0.000 0.981 293 D CB 0.932 41.714 40.800 -0.030 0.000 1.041 293 D HN 0.674 nan 8.370 nan 0.000 0.518 294 A N 3.734 126.404 122.820 -0.251 0.000 1.997 294 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 294 A C 2.202 179.725 177.584 -0.101 0.000 1.172 294 A CA 0.986 52.880 52.037 -0.238 0.000 0.645 294 A CB -0.334 18.355 19.000 -0.518 0.000 0.813 294 A HN 0.676 nan 8.150 nan 0.000 0.454 295 L N -0.535 120.644 121.223 -0.075 0.000 2.275 295 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 295 L C 2.313 179.165 176.870 -0.031 0.000 1.119 295 L CA 1.193 56.015 54.840 -0.031 0.000 0.790 295 L CB -0.182 41.874 42.059 -0.006 0.000 0.919 295 L HN 0.299 nan 8.230 nan 0.000 0.443 296 S N -1.655 114.013 115.700 -0.053 0.000 2.528 296 S HA 0.001 4.471 4.470 -0.000 0.000 0.219 296 S C 0.901 175.461 174.600 -0.067 0.000 0.985 296 S CA 0.042 58.203 58.200 -0.065 0.000 0.914 296 S CB -0.090 63.048 63.200 -0.104 0.000 0.776 296 S HN 0.335 nan 8.310 nan 0.000 0.526 297 T N 3.198 117.715 114.554 -0.062 0.000 2.908 297 T HA 0.189 4.539 4.350 -0.000 0.000 0.301 297 T C -0.318 174.361 174.700 -0.035 0.000 1.019 297 T CA 0.755 62.826 62.100 -0.048 0.000 1.152 297 T CB 0.115 68.970 68.868 -0.021 0.000 0.966 297 T HN 0.290 nan 8.240 nan 0.000 0.540 298 M N 3.620 123.199 119.600 -0.036 0.000 2.433 298 M HA 0.634 5.114 4.480 -0.000 0.000 0.290 298 M C -2.027 174.254 176.300 -0.033 0.000 1.173 298 M CA -0.710 54.571 55.300 -0.031 0.000 0.905 298 M CB 1.781 34.362 32.600 -0.031 0.000 1.692 298 M HN 0.383 nan 8.290 nan 0.000 0.462 299 V N 4.752 124.646 119.914 -0.034 0.000 2.925 299 V HA 0.638 4.757 4.120 -0.000 0.000 0.311 299 V C -0.985 175.090 176.094 -0.033 0.000 1.104 299 V CA -0.634 61.642 62.300 -0.041 0.000 0.954 299 V CB 2.466 34.252 31.823 -0.061 0.000 1.022 299 V HN 0.814 nan 8.190 nan 0.000 0.427 300 I N 2.451 123.002 120.570 -0.031 0.000 2.478 300 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 300 I C -0.238 175.864 176.117 -0.025 0.000 1.042 300 I CA -0.392 60.894 61.300 -0.024 0.000 1.067 300 I CB 1.924 39.913 38.000 -0.017 0.000 1.233 300 I HN 0.677 nan 8.210 nan 0.000 0.431 301 D N 4.310 124.696 120.400 -0.024 0.000 3.077 301 D HA -0.202 4.438 4.640 -0.000 0.000 0.217 301 D C 1.232 177.514 176.300 -0.030 0.000 1.162 301 D CA 1.765 55.752 54.000 -0.022 0.000 0.943 301 D CB -1.097 39.693 40.800 -0.016 0.000 1.122 301 D HN 1.154 nan 8.370 nan 0.000 0.413 302 G N -0.523 108.251 108.800 -0.043 0.000 2.175 302 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.265 302 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.265 302 G C 1.173 176.034 174.900 -0.065 0.000 0.979 302 G CA 1.241 46.303 45.100 -0.063 0.000 0.663 302 G HN 0.412 nan 8.290 nan 0.000 0.533 303 K N -1.188 119.185 120.400 -0.044 0.000 2.344 303 K HA 0.345 4.665 4.320 -0.000 0.000 0.200 303 K C 1.252 177.839 176.600 -0.022 0.000 1.132 303 K CA 0.428 56.698 56.287 -0.029 0.000 0.935 303 K CB 0.175 32.667 32.500 -0.013 0.000 1.089 303 K HN 0.531 nan 8.250 nan 0.000 0.496 304 M N 1.813 121.400 119.600 -0.021 0.000 2.238 304 M HA 0.296 4.776 4.480 -0.000 0.000 0.350 304 M C -1.201 175.087 176.300 -0.020 0.000 1.138 304 M CA -0.468 54.825 55.300 -0.011 0.000 1.040 304 M CB 1.590 34.186 32.600 -0.007 0.000 1.639 304 M HN -0.176 nan 8.290 nan 0.000 0.451 305 V N 5.266 125.176 119.914 -0.008 0.000 2.823 305 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 305 V C -1.506 174.593 176.094 0.007 0.000 1.072 305 V CA -0.693 61.600 62.300 -0.012 0.000 0.937 305 V CB 2.373 34.185 31.823 -0.019 0.000 1.013 305 V HN 0.942 nan 8.190 nan 0.000 0.430 306 K N 4.575 124.971 120.400 -0.008 0.000 2.323 306 K HA 0.765 5.084 4.320 -0.000 0.000 0.259 306 K C -1.999 174.581 176.600 -0.034 0.000 0.947 306 K CA -0.509 55.771 56.287 -0.011 0.000 0.819 306 K CB 1.944 34.428 32.500 -0.027 0.000 1.109 306 K HN 0.548 nan 8.250 nan 0.000 0.429 307 V N 4.472 124.363 119.914 -0.038 0.000 2.588 307 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 307 V C -0.759 175.189 176.094 -0.244 0.000 1.042 307 V CA -0.904 61.303 62.300 -0.156 0.000 0.877 307 V CB 1.888 33.600 31.823 -0.186 0.000 0.996 307 V HN 0.542 nan 8.190 nan 0.000 0.425 308 V N 3.406 123.132 119.914 -0.312 0.000 2.495 308 V HA 0.698 4.818 4.120 -0.000 0.000 0.298 308 V C -0.070 175.758 176.094 -0.442 0.000 1.031 308 V CA -0.260 61.838 62.300 -0.338 0.000 0.871 308 V CB 1.901 33.534 31.823 -0.317 0.000 0.988 308 V HN 0.858 nan 8.190 nan 0.000 0.432 309 S N 3.667 119.126 115.700 -0.401 0.000 2.538 309 S HA 0.682 5.152 4.470 -0.000 0.000 0.288 309 S C -1.385 173.106 174.600 -0.182 0.000 1.108 309 S CA -0.574 57.447 58.200 -0.298 0.000 0.971 309 S CB 0.897 63.961 63.200 -0.227 0.000 1.041 309 S HN 0.541 nan 8.310 nan 0.000 0.483 310 W N 3.609 124.790 121.300 -0.198 0.000 2.283 310 W HA 0.615 5.275 4.660 -0.000 0.000 0.341 310 W C -0.551 175.969 176.519 0.000 0.000 1.206 310 W CA -0.267 56.917 57.345 -0.268 0.000 1.294 310 W CB 0.771 29.631 29.460 -1.000 0.000 1.154 310 W HN 0.663 nan 8.180 nan 0.000 0.613 311 Y N -0.442 119.909 120.300 0.085 0.000 2.376 311 Y HA 0.206 4.756 4.550 -0.000 0.000 0.321 311 Y C -1.149 174.787 175.900 0.060 0.000 1.189 311 Y CA -2.207 55.931 58.100 0.063 0.000 1.069 311 Y CB 0.386 38.882 38.460 0.060 0.000 1.292 311 Y HN 0.373 nan 8.280 nan 0.000 0.430 312 D N 4.746 125.213 120.400 0.112 0.000 2.435 312 D HA 0.013 4.653 4.640 -0.000 0.000 0.230 312 D C 0.783 177.116 176.300 0.055 0.000 1.215 312 D CA 0.246 54.267 54.000 0.036 0.000 0.947 312 D CB 0.415 41.273 40.800 0.098 0.000 1.048 312 D HN 0.835 nan 8.370 nan 0.000 0.512 313 N N 3.490 122.117 118.700 -0.122 0.000 2.247 313 N HA -0.250 4.490 4.740 -0.000 0.000 0.189 313 N C 0.790 176.377 175.510 0.128 0.000 1.009 313 N CA 1.240 54.296 53.050 0.010 0.000 0.872 313 N CB -0.011 38.344 38.487 -0.221 0.000 0.980 313 N HN 0.584 nan 8.380 nan 0.000 0.436 314 E N 0.053 120.323 120.200 0.117 0.000 2.057 314 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 314 E C 1.780 178.481 176.600 0.168 0.000 0.969 314 E CA 1.318 57.814 56.400 0.160 0.000 0.812 314 E CB -0.051 29.774 29.700 0.210 0.000 0.777 314 E HN 0.403 nan 8.360 nan 0.000 0.455 315 T N 0.605 115.228 114.554 0.115 0.000 2.732 315 T HA -0.070 4.280 4.350 -0.000 0.000 0.261 315 T C 1.992 176.785 174.700 0.155 0.000 1.040 315 T CA 1.087 63.240 62.100 0.088 0.000 1.145 315 T CB -0.710 68.130 68.868 -0.046 0.000 0.866 315 T HN 0.303 nan 8.240 nan 0.000 0.427 316 G N 0.443 109.321 108.800 0.130 0.000 2.514 316 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 316 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 316 G C 1.387 176.401 174.900 0.190 0.000 1.198 316 G CA 1.085 46.266 45.100 0.134 0.000 0.780 316 G HN 0.502 nan 8.290 nan 0.000 0.565 317 Y N 1.961 122.337 120.300 0.127 0.000 2.114 317 Y HA -0.205 4.344 4.550 -0.000 0.000 0.282 317 Y C 3.212 179.171 175.900 0.098 0.000 1.165 317 Y CA 2.089 60.254 58.100 0.109 0.000 1.148 317 Y CB -0.263 38.268 38.460 0.119 0.000 0.972 317 Y HN 0.240 nan 8.280 nan 0.000 0.504 318 S N -0.894 114.936 115.700 0.216 0.000 2.382 318 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 318 S C 1.749 176.348 174.600 -0.001 0.000 1.027 318 S CA 1.294 59.555 58.200 0.103 0.000 0.991 318 S CB -0.522 62.758 63.200 0.135 0.000 0.823 318 S HN 0.627 nan 8.310 nan 0.000 0.469 319 H N 0.621 119.667 119.070 -0.040 0.000 2.423 319 H HA 0.103 4.659 4.556 -0.000 0.000 0.297 319 H C 2.152 177.425 175.328 -0.091 0.000 1.075 319 H CA 0.776 56.792 56.048 -0.053 0.000 1.342 319 H CB 0.154 29.899 29.762 -0.028 0.000 1.395 319 H HN 0.141 nan 8.280 nan 0.000 0.530 320 R N 0.577 121.060 120.500 -0.028 0.000 2.092 320 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 320 R C 2.433 178.611 176.300 -0.203 0.000 1.119 320 R CA 0.376 56.398 56.100 -0.130 0.000 0.970 320 R CB -0.825 29.356 30.300 -0.198 0.000 0.864 320 R HN 0.164 nan 8.270 nan 0.000 0.440 321 V N 0.708 120.457 119.914 -0.275 0.000 2.343 321 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 321 V C 2.486 178.492 176.094 -0.147 0.000 1.051 321 V CA 1.512 63.670 62.300 -0.236 0.000 1.036 321 V CB -0.384 31.320 31.823 -0.199 0.000 0.654 321 V HN 0.018 nan 8.190 nan 0.000 0.451 322 V N -0.002 119.831 119.914 -0.135 0.000 2.427 322 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 322 V C 2.235 178.274 176.094 -0.091 0.000 1.051 322 V CA 1.950 64.177 62.300 -0.122 0.000 1.048 322 V CB -0.662 31.062 31.823 -0.165 0.000 0.666 322 V HN 0.555 nan 8.190 nan 0.000 0.456 323 D N 0.056 120.409 120.400 -0.077 0.000 2.097 323 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 323 D C 1.991 178.272 176.300 -0.031 0.000 0.989 323 D CA 1.126 55.101 54.000 -0.043 0.000 0.827 323 D CB -0.331 40.443 40.800 -0.043 0.000 0.966 323 D HN 0.337 nan 8.370 nan 0.000 0.456 324 L N 0.966 122.142 121.223 -0.079 0.000 2.042 324 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 324 L C 2.106 178.941 176.870 -0.059 0.000 1.076 324 L CA 1.780 56.571 54.840 -0.081 0.000 0.749 324 L CB -0.757 41.219 42.059 -0.139 0.000 0.893 324 L HN -0.022 nan 8.230 nan 0.000 0.432 325 A N -0.454 122.319 122.820 -0.078 0.000 1.858 325 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 325 A C 2.473 180.022 177.584 -0.058 0.000 1.190 325 A CA 2.030 54.018 52.037 -0.082 0.000 0.617 325 A CB -1.331 17.614 19.000 -0.091 0.000 0.827 325 A HN 0.570 nan 8.150 nan 0.000 0.443 326 A N -1.728 121.070 122.820 -0.038 0.000 1.940 326 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 326 A C 2.167 179.751 177.584 -0.001 0.000 1.176 326 A CA 1.815 53.838 52.037 -0.023 0.000 0.631 326 A CB -0.834 18.159 19.000 -0.013 0.000 0.814 326 A HN 0.757 nan 8.150 nan 0.000 0.446 327 Y N 0.305 120.550 120.300 -0.093 0.000 2.200 327 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 327 Y C 2.008 177.849 175.900 -0.099 0.000 1.137 327 Y CA 1.683 59.732 58.100 -0.085 0.000 1.163 327 Y CB -0.192 38.207 38.460 -0.103 0.000 0.988 327 Y HN 0.269 nan 8.280 nan 0.000 0.518 328 I N -0.178 120.317 120.570 -0.125 0.000 2.286 328 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 328 I C 2.619 178.675 176.117 -0.101 0.000 1.115 328 I CA 1.128 62.298 61.300 -0.217 0.000 1.392 328 I CB -0.696 37.157 38.000 -0.244 0.000 1.065 328 I HN 0.335 nan 8.210 nan 0.000 0.418 329 A N 0.850 123.615 122.820 -0.090 0.000 1.877 329 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 329 A C 2.470 180.007 177.584 -0.079 0.000 1.186 329 A CA 2.163 54.163 52.037 -0.063 0.000 0.620 329 A CB -0.899 18.067 19.000 -0.057 0.000 0.822 329 A HN 0.519 nan 8.150 nan 0.000 0.443 330 S N -0.716 114.909 115.700 -0.125 0.000 2.469 330 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 330 S C 1.618 176.122 174.600 -0.161 0.000 0.998 330 S CA 1.617 59.735 58.200 -0.136 0.000 0.957 330 S CB -0.185 62.922 63.200 -0.156 0.000 0.764 330 S HN 0.430 nan 8.310 nan 0.000 0.514 331 K N 1.629 121.919 120.400 -0.184 0.000 2.459 331 K HA 0.334 4.654 4.320 -0.000 0.000 0.193 331 K C 0.645 177.226 176.600 -0.033 0.000 1.030 331 K CA 0.606 56.822 56.287 -0.118 0.000 1.026 331 K CB -0.243 32.243 32.500 -0.023 0.000 0.809 331 K HN 0.613 nan 8.250 nan 0.000 0.504 332 G N 0.440 109.226 108.800 -0.022 0.000 3.225 332 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 332 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 332 G C -1.407 173.510 174.900 0.027 0.000 1.105 332 G CA -0.672 44.425 45.100 -0.005 0.000 0.831 332 G HN 0.054 nan 8.290 nan 0.000 0.578 333 L N 0.000 121.236 121.223 0.022 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.863 54.840 0.039 0.000 0.813 333 L CB 0.000 42.076 42.059 0.028 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502