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 2dbv_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNGLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDASX 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 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 0 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 1 V N 3.285 123.183 119.914 -0.027 0.000 2.694 1 V HA 0.284 4.403 4.120 -0.002 0.000 0.306 1 V C -0.227 175.846 176.094 -0.036 0.000 1.054 1 V CA 0.325 62.608 62.300 -0.029 0.000 1.161 1 V CB 0.491 32.293 31.823 -0.034 0.000 0.916 1 V HN 0.410 nan 8.190 nan 0.000 0.490 2 K N 5.671 126.054 120.400 -0.027 0.000 2.201 2 K HA 0.595 4.914 4.320 -0.002 0.000 0.278 2 K C -0.995 175.575 176.600 -0.051 0.000 1.027 2 K CA -0.548 55.724 56.287 -0.026 0.000 0.909 2 K CB 1.838 34.339 32.500 0.002 0.000 1.062 2 K HN 0.561 nan 8.250 nan 0.000 0.465 3 V N 1.506 121.380 119.914 -0.066 0.000 2.628 3 V HA 0.555 4.673 4.120 -0.002 0.000 0.306 3 V C 0.271 176.299 176.094 -0.111 0.000 1.045 3 V CA -0.879 61.355 62.300 -0.110 0.000 0.905 3 V CB 1.978 33.736 31.823 -0.108 0.000 0.997 3 V HN 0.948 nan 8.190 nan 0.000 0.436 4 G N 3.781 112.425 108.800 -0.259 0.000 2.495 4 G HA2 0.714 4.673 3.960 -0.002 0.000 0.318 4 G HA3 0.714 4.673 3.960 -0.002 0.000 0.318 4 G C -1.185 173.533 174.900 -0.304 0.000 1.257 4 G CA -0.504 44.398 45.100 -0.330 0.000 0.962 4 G HN 0.408 nan 8.290 nan 0.000 0.483 5 I N 1.711 122.256 120.570 -0.043 0.000 2.362 5 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 5 I C -0.633 175.588 176.117 0.173 0.000 0.994 5 I CA -1.234 60.108 61.300 0.069 0.000 1.158 5 I CB 1.485 39.632 38.000 0.245 0.000 1.315 5 I HN 0.409 nan 8.210 nan 0.000 0.451 6 N N 4.604 123.399 118.700 0.159 0.000 2.546 6 N HA 0.590 5.329 4.740 -0.002 0.000 0.238 6 N C -0.069 175.609 175.510 0.280 0.000 0.984 6 N CA 0.075 53.312 53.050 0.312 0.000 0.935 6 N CB 0.874 39.608 38.487 0.411 0.000 1.122 6 N HN 0.872 nan 8.380 nan 0.000 0.510 7 G N 2.921 111.893 108.800 0.286 0.000 2.662 7 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.558 7 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.558 7 G C -0.667 174.413 174.900 0.300 0.000 1.081 7 G CA -0.851 44.399 45.100 0.249 0.000 1.261 7 G HN 0.453 nan 8.290 nan 0.000 0.559 8 F N 3.199 123.203 119.950 0.091 0.000 2.705 8 F HA 0.468 4.993 4.527 -0.004 0.000 0.355 8 F C 1.278 177.109 175.800 0.053 0.000 1.172 8 F CA -0.119 57.918 58.000 0.061 0.000 1.332 8 F CB -0.239 38.779 39.000 0.029 0.000 1.621 8 F HN 0.556 nan 8.300 nan 0.000 0.605 9 G N 1.195 110.031 108.800 0.060 0.000 2.630 9 G HA2 0.122 4.081 3.960 -0.002 0.000 0.223 9 G HA3 0.122 4.081 3.960 -0.002 0.000 0.223 9 G C 1.193 176.052 174.900 -0.068 0.000 1.434 9 G CA -0.373 44.727 45.100 -0.000 0.000 1.057 9 G HN 0.138 nan 8.290 nan 0.000 0.570 10 R N -0.826 119.668 120.500 -0.010 0.000 2.083 10 R HA -0.053 4.286 4.340 -0.002 0.000 0.237 10 R C 2.446 178.751 176.300 0.008 0.000 1.137 10 R CA 0.825 56.928 56.100 0.004 0.000 0.951 10 R CB -0.886 29.446 30.300 0.052 0.000 0.851 10 R HN 0.399 nan 8.270 nan 0.000 0.434 11 I N -0.102 120.492 120.570 0.041 0.000 2.233 11 I HA -0.095 4.074 4.170 -0.002 0.000 0.243 11 I C 2.437 178.594 176.117 0.067 0.000 1.093 11 I CA 1.448 62.798 61.300 0.083 0.000 1.380 11 I CB -1.823 36.247 38.000 0.118 0.000 1.067 11 I HN 0.201 nan 8.210 nan 0.000 0.413 12 G N 1.265 110.103 108.800 0.063 0.000 2.491 12 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.218 12 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.218 12 G C 1.849 176.744 174.900 -0.008 0.000 1.180 12 G CA 0.595 45.768 45.100 0.121 0.000 0.774 12 G HN 0.351 nan 8.290 nan 0.000 0.562 13 R N 0.056 120.321 120.500 -0.393 0.000 2.148 13 R HA 0.052 4.391 4.340 -0.002 0.000 0.223 13 R C 2.137 178.350 176.300 -0.144 0.000 1.088 13 R CA 0.835 56.566 56.100 -0.615 0.000 0.985 13 R CB -0.212 29.577 30.300 -0.852 0.000 0.880 13 R HN 0.287 nan 8.270 nan 0.000 0.451 14 N N 0.366 119.019 118.700 -0.078 0.000 2.409 14 N HA -0.056 4.682 4.740 -0.002 0.000 0.179 14 N C 1.684 177.177 175.510 -0.029 0.000 1.032 14 N CA 0.626 53.642 53.050 -0.057 0.000 0.898 14 N CB 0.301 38.738 38.487 -0.085 0.000 0.971 14 N HN 0.018 nan 8.380 nan 0.000 0.441 15 V N 0.782 120.712 119.914 0.027 0.000 2.453 15 V HA -0.166 3.953 4.120 -0.002 0.000 0.247 15 V C 1.914 178.022 176.094 0.023 0.000 1.048 15 V CA 1.111 63.415 62.300 0.006 0.000 1.049 15 V CB -0.499 31.362 31.823 0.062 0.000 0.672 15 V HN 0.136 nan 8.190 nan 0.000 0.457 16 F N 1.193 121.144 119.950 0.002 0.000 2.060 16 F HA -0.162 4.364 4.527 -0.000 0.000 0.295 16 F C 2.608 178.401 175.800 -0.010 0.000 1.120 16 F CA 1.839 59.876 58.000 0.061 0.000 1.205 16 F CB -0.292 38.848 39.000 0.233 0.000 0.986 16 F HN -0.055 nan 8.300 nan 0.000 0.470 17 R N 0.100 120.747 120.500 0.245 0.000 2.103 17 R HA -0.221 4.118 4.340 -0.002 0.000 0.242 17 R C 2.388 178.656 176.300 -0.052 0.000 1.142 17 R CA 1.430 57.592 56.100 0.104 0.000 0.960 17 R CB -0.937 29.390 30.300 0.044 0.000 0.858 17 R HN 0.427 nan 8.270 nan 0.000 0.439 18 A N 1.067 123.784 122.820 -0.173 0.000 1.877 18 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 18 A C 2.381 179.802 177.584 -0.273 0.000 1.186 18 A CA 1.647 53.442 52.037 -0.404 0.000 0.620 18 A CB -0.724 17.812 19.000 -0.773 0.000 0.822 18 A HN 0.409 nan 8.150 nan 0.000 0.443 19 A N -0.151 122.524 122.820 -0.242 0.000 1.933 19 A HA -0.064 4.254 4.320 -0.002 0.000 0.218 19 A C 2.109 179.558 177.584 -0.225 0.000 1.175 19 A CA 1.435 53.331 52.037 -0.235 0.000 0.628 19 A CB -0.667 18.164 19.000 -0.282 0.000 0.814 19 A HN 0.493 nan 8.150 nan 0.000 0.444 20 L N -0.800 120.278 121.223 -0.241 0.000 2.089 20 L HA -0.280 4.059 4.340 -0.002 0.000 0.213 20 L C 2.411 179.225 176.870 -0.093 0.000 1.079 20 L CA 2.101 56.838 54.840 -0.172 0.000 0.758 20 L CB -0.530 41.481 42.059 -0.080 0.000 0.891 20 L HN 0.444 nan 8.230 nan 0.000 0.433 21 K N -0.820 119.539 120.400 -0.069 0.000 2.296 21 K HA -0.042 4.276 4.320 -0.002 0.000 0.200 21 K C 0.903 177.482 176.600 -0.034 0.000 1.048 21 K CA 0.094 56.363 56.287 -0.030 0.000 0.966 21 K CB -0.099 32.406 32.500 0.008 0.000 0.754 21 K HN 0.170 nan 8.250 nan 0.000 0.466 22 N N 1.502 120.166 118.700 -0.060 0.000 2.419 22 N HA 0.064 4.802 4.740 -0.002 0.000 0.264 22 N C -1.953 173.523 175.510 -0.058 0.000 1.031 22 N CA -1.707 51.311 53.050 -0.052 0.000 0.951 22 N CB 1.433 39.883 38.487 -0.062 0.000 1.101 22 N HN -0.102 nan 8.380 nan 0.000 0.488 23 P HA 0.056 nan 4.420 nan 0.000 0.230 23 P C 0.185 177.464 177.300 -0.035 0.000 1.168 23 P CA 0.603 63.681 63.100 -0.036 0.000 0.793 23 P CB 0.702 32.389 31.700 -0.023 0.000 0.851 24 D N 0.794 121.175 120.400 -0.032 0.000 2.310 24 D HA 0.003 4.642 4.640 -0.002 0.000 0.212 24 D C 1.391 177.667 176.300 -0.040 0.000 0.965 24 D CA 0.757 54.740 54.000 -0.029 0.000 0.879 24 D CB 0.389 41.177 40.800 -0.020 0.000 0.921 24 D HN 0.388 nan 8.370 nan 0.000 0.510 25 I N -1.956 118.581 120.570 -0.056 0.000 3.170 25 I HA 0.676 4.845 4.170 -0.002 0.000 0.312 25 I C -0.941 175.127 176.117 -0.082 0.000 1.085 25 I CA -1.045 60.213 61.300 -0.070 0.000 0.999 25 I CB 2.534 40.482 38.000 -0.087 0.000 1.233 25 I HN -0.400 nan 8.210 nan 0.000 0.467 26 E N 2.024 122.171 120.200 -0.089 0.000 2.428 26 E HA 0.346 4.695 4.350 -0.002 0.000 0.307 26 E C -1.982 174.559 176.600 -0.099 0.000 0.902 26 E CA -0.482 55.861 56.400 -0.094 0.000 0.799 26 E CB 1.752 31.418 29.700 -0.056 0.000 1.351 26 E HN 0.557 nan 8.360 nan 0.000 0.392 27 V N 5.770 125.588 119.914 -0.159 0.000 2.415 27 V HA 0.111 4.229 4.120 -0.002 0.000 0.267 27 V C 1.239 177.328 176.094 -0.009 0.000 1.042 27 V CA 0.399 62.628 62.300 -0.117 0.000 1.000 27 V CB 0.708 32.362 31.823 -0.282 0.000 1.015 27 V HN 0.705 nan 8.190 nan 0.000 0.478 28 V N 1.890 121.827 119.914 0.038 0.000 3.621 28 V HA 0.745 4.864 4.120 -0.002 0.000 0.263 28 V C 0.645 176.811 176.094 0.119 0.000 1.272 28 V CA 0.625 62.969 62.300 0.074 0.000 1.080 28 V CB -0.064 31.796 31.823 0.062 0.000 0.816 28 V HN 0.875 nan 8.190 nan 0.000 0.451 29 A N 0.378 123.290 122.820 0.154 0.000 2.605 29 A HA 0.818 5.137 4.320 -0.002 0.000 0.294 29 A C -0.984 176.713 177.584 0.187 0.000 1.062 29 A CA 0.044 52.191 52.037 0.183 0.000 0.682 29 A CB 1.967 21.141 19.000 0.289 0.000 1.278 29 A HN 1.353 nan 8.150 nan 0.000 0.410 30 V N -0.624 119.335 119.914 0.076 0.000 3.007 30 V HA 0.927 5.046 4.120 -0.002 0.000 0.311 30 V C -0.852 175.271 176.094 0.049 0.000 1.120 30 V CA -0.875 61.421 62.300 -0.006 0.000 0.980 30 V CB 1.930 33.443 31.823 -0.517 0.000 1.033 30 V HN 1.132 nan 8.190 nan 0.000 0.429 31 N N 1.109 119.898 118.700 0.149 0.000 2.240 31 N HA 0.915 5.654 4.740 -0.002 0.000 0.302 31 N C -0.233 175.367 175.510 0.150 0.000 1.106 31 N CA 0.465 53.602 53.050 0.146 0.000 0.778 31 N CB 2.401 41.032 38.487 0.240 0.000 1.431 31 N HN 1.374 nan 8.380 nan 0.000 0.479 32 G N 0.417 109.288 108.800 0.119 0.000 2.731 32 G HA2 0.387 4.346 3.960 -0.002 0.000 0.309 32 G HA3 0.387 4.346 3.960 -0.002 0.000 0.309 32 G C -0.988 173.975 174.900 0.106 0.000 1.273 32 G CA -0.621 44.562 45.100 0.140 0.000 0.798 32 G HN 0.442 nan 8.290 nan 0.000 0.509 33 L N 0.667 121.948 121.223 0.097 0.000 3.202 33 L HA 0.408 4.747 4.340 -0.002 0.000 0.278 33 L C 0.628 177.533 176.870 0.059 0.000 1.268 33 L CA 0.043 54.927 54.840 0.073 0.000 1.034 33 L CB 0.891 42.993 42.059 0.072 0.000 1.407 33 L HN 0.543 nan 8.230 nan 0.000 0.581 37 A N 1.386 124.215 122.820 0.014 0.000 1.948 37 A HA -0.283 4.035 4.320 -0.002 0.000 0.220 37 A C 1.642 179.245 177.584 0.031 0.000 1.177 37 A CA 2.459 54.501 52.037 0.008 0.000 0.636 37 A CB -1.149 17.849 19.000 -0.002 0.000 0.815 37 A HN 0.655 nan 8.150 nan 0.000 0.449 38 N N -0.705 118.016 118.700 0.036 0.000 2.223 38 N HA -0.077 4.662 4.740 -0.002 0.000 0.185 38 N C 1.558 177.115 175.510 0.078 0.000 1.016 38 N CA 1.794 54.875 53.050 0.052 0.000 0.863 38 N CB -0.467 38.042 38.487 0.037 0.000 0.983 38 N HN 0.460 nan 8.380 nan 0.000 0.429 39 T N 0.759 115.355 114.554 0.070 0.000 2.851 39 T HA 0.091 4.439 4.350 -0.002 0.000 0.262 39 T C 1.857 176.641 174.700 0.140 0.000 1.043 39 T CA 0.556 62.711 62.100 0.091 0.000 1.140 39 T CB -0.207 68.701 68.868 0.068 0.000 0.872 39 T HN 0.105 nan 8.240 nan 0.000 0.446 40 L N 0.938 122.241 121.223 0.133 0.000 2.046 40 L HA -0.099 4.239 4.340 -0.002 0.000 0.208 40 L C 3.098 180.075 176.870 0.178 0.000 1.077 40 L CA 1.280 56.240 54.840 0.201 0.000 0.747 40 L CB -0.816 41.336 42.059 0.155 0.000 0.896 40 L HN 0.240 nan 8.230 nan 0.000 0.432 41 A N -0.214 122.672 122.820 0.111 0.000 1.865 41 A HA -0.328 3.990 4.320 -0.002 0.000 0.217 41 A C 2.130 179.760 177.584 0.078 0.000 1.191 41 A CA 2.228 54.308 52.037 0.071 0.000 0.623 41 A CB -0.991 18.044 19.000 0.057 0.000 0.826 41 A HN 0.545 nan 8.150 nan 0.000 0.444 42 H N -0.367 118.730 119.070 0.046 0.000 2.353 42 H HA -0.002 4.555 4.556 0.002 0.000 0.300 42 H C 1.781 177.156 175.328 0.078 0.000 1.090 42 H CA 1.902 58.002 56.048 0.087 0.000 1.327 42 H CB -0.196 29.648 29.762 0.137 0.000 1.383 42 H HN 0.368 nan 8.280 nan 0.000 0.508 43 L N -0.415 120.912 121.223 0.173 0.000 2.141 43 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 43 L C 2.327 179.163 176.870 -0.057 0.000 1.094 43 L CA 0.684 55.569 54.840 0.076 0.000 0.763 43 L CB -0.290 41.817 42.059 0.080 0.000 0.908 43 L HN 0.336 nan 8.230 nan 0.000 0.437 44 L N -0.127 121.055 121.223 -0.069 0.000 2.109 44 L HA -0.170 4.169 4.340 -0.002 0.000 0.207 44 L C 2.468 179.245 176.870 -0.156 0.000 1.086 44 L CA 1.756 56.514 54.840 -0.138 0.000 0.760 44 L CB -0.519 41.502 42.059 -0.064 0.000 0.910 44 L HN 0.082 nan 8.230 nan 0.000 0.437 45 K N -1.395 118.862 120.400 -0.239 0.000 2.007 45 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 45 K C -0.306 175.958 176.600 -0.560 0.000 1.047 45 K CA 0.833 56.848 56.287 -0.453 0.000 0.937 45 K CB -0.019 32.062 32.500 -0.698 0.000 0.718 45 K HN 0.211 nan 8.250 nan 0.000 0.438 46 Y N 0.994 121.178 120.300 -0.194 0.000 2.331 46 Y HA 0.257 4.806 4.550 -0.002 0.000 0.338 46 Y C -0.316 175.529 175.900 -0.092 0.000 0.976 46 Y CA -1.177 56.826 58.100 -0.162 0.000 1.137 46 Y CB 1.267 39.568 38.460 -0.266 0.000 1.172 46 Y HN -0.026 nan 8.280 nan 0.000 0.478 47 D N 0.999 121.455 120.400 0.094 0.000 2.362 47 D HA 0.228 4.867 4.640 -0.002 0.000 0.247 47 D C 0.111 176.447 176.300 0.059 0.000 1.050 47 D CA -0.160 53.884 54.000 0.074 0.000 0.839 47 D CB 2.123 42.981 40.800 0.097 0.000 1.283 47 D HN 0.541 nan 8.370 nan 0.000 0.477 48 S N 1.450 117.173 115.700 0.038 0.000 2.428 48 S HA -0.049 4.419 4.470 -0.002 0.000 0.230 48 S C 1.773 176.347 174.600 -0.044 0.000 1.014 48 S CA 0.391 58.598 58.200 0.012 0.000 0.957 48 S CB 0.408 63.623 63.200 0.024 0.000 0.784 48 S HN 0.434 nan 8.310 nan 0.000 0.499 49 V N 0.337 120.188 119.914 -0.105 0.000 2.581 49 V HA 0.071 4.190 4.120 -0.002 0.000 0.240 49 V C 1.522 177.374 176.094 -0.403 0.000 1.054 49 V CA 0.813 62.939 62.300 -0.290 0.000 1.076 49 V CB -0.442 31.104 31.823 -0.463 0.000 0.748 49 V HN 0.487 nan 8.190 nan 0.000 0.474 50 H N 0.345 119.419 119.070 0.006 0.000 2.551 50 H HA 0.442 4.996 4.556 -0.003 0.000 0.271 50 H C 1.293 176.627 175.328 0.010 0.000 0.984 50 H CA 0.926 56.978 56.048 0.007 0.000 1.164 50 H CB 0.552 30.322 29.762 0.013 0.000 1.437 50 H HN 0.498 nan 8.280 nan 0.000 0.550 51 G N 1.561 110.406 108.800 0.076 0.000 2.698 51 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.225 51 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.225 51 G C -0.686 174.258 174.900 0.074 0.000 1.345 51 G CA -0.875 44.267 45.100 0.071 0.000 0.871 51 G HN 0.272 nan 8.290 nan 0.000 0.540 52 R N -0.940 119.601 120.500 0.068 0.000 2.590 52 R HA 0.500 4.839 4.340 -0.002 0.000 0.274 52 R C 0.624 176.912 176.300 -0.019 0.000 1.061 52 R CA -0.505 55.602 56.100 0.012 0.000 1.081 52 R CB 0.466 30.794 30.300 0.046 0.000 0.984 52 R HN 0.689 nan 8.270 nan 0.000 0.448 53 L N 3.975 125.151 121.223 -0.078 0.000 2.360 53 L HA 0.121 4.459 4.340 -0.002 0.000 0.276 53 L C -0.347 176.506 176.870 -0.028 0.000 1.121 53 L CA -0.097 54.721 54.840 -0.037 0.000 0.845 53 L CB 0.551 42.584 42.059 -0.044 0.000 1.143 53 L HN 0.692 nan 8.230 nan 0.000 0.452 54 D N 5.661 126.063 120.400 0.003 0.000 2.508 54 D HA 0.460 5.098 4.640 -0.002 0.000 0.224 54 D C -0.274 176.034 176.300 0.014 0.000 1.171 54 D CA 0.011 54.015 54.000 0.007 0.000 1.006 54 D CB 0.528 41.337 40.800 0.014 0.000 1.073 54 D HN 0.635 nan 8.370 nan 0.000 0.513 55 A N 1.911 124.735 122.820 0.008 0.000 2.467 55 A HA 0.380 4.698 4.320 -0.002 0.000 0.301 55 A C -1.294 176.297 177.584 0.011 0.000 1.126 55 A CA -0.884 51.166 52.037 0.021 0.000 0.632 55 A CB 1.207 20.236 19.000 0.049 0.000 1.331 55 A HN 0.182 nan 8.150 nan 0.000 0.482 56 E N 1.165 121.379 120.200 0.022 0.000 2.028 56 E HA 0.444 4.793 4.350 -0.002 0.000 0.266 56 E C -1.134 175.478 176.600 0.021 0.000 0.962 56 E CA -0.151 56.259 56.400 0.016 0.000 0.784 56 E CB 1.256 30.969 29.700 0.021 0.000 1.114 56 E HN 0.385 nan 8.360 nan 0.000 0.414 57 V N 2.707 122.620 119.914 -0.001 0.000 2.370 57 V HA 0.418 4.537 4.120 -0.002 0.000 0.279 57 V C 0.297 176.392 176.094 0.002 0.000 1.029 57 V CA -0.400 61.900 62.300 -0.001 0.000 0.870 57 V CB 1.187 32.987 31.823 -0.037 0.000 0.984 57 V HN 0.640 nan 8.190 nan 0.000 0.451 58 S N 3.530 119.239 115.700 0.016 0.000 2.705 58 S HA 0.862 5.331 4.470 -0.002 0.000 0.280 58 S C -0.964 173.649 174.600 0.021 0.000 1.174 58 S CA -0.912 57.301 58.200 0.021 0.000 0.823 58 S CB 2.013 65.227 63.200 0.023 0.000 1.162 58 S HN 0.394 nan 8.310 nan 0.000 0.487 59 V N 1.425 121.353 119.914 0.023 0.000 2.604 59 V HA 0.629 4.748 4.120 -0.002 0.000 0.305 59 V C -1.125 174.980 176.094 0.018 0.000 1.043 59 V CA -0.748 61.563 62.300 0.019 0.000 0.888 59 V CB 1.651 33.487 31.823 0.022 0.000 0.995 59 V HN 0.870 nan 8.190 nan 0.000 0.429 60 N N 2.971 121.679 118.700 0.014 0.000 2.682 60 N HA 0.549 5.287 4.740 -0.002 0.000 0.252 60 N C 0.676 176.191 175.510 0.009 0.000 1.081 60 N CA 0.792 53.850 53.050 0.013 0.000 0.844 60 N CB 1.521 40.017 38.487 0.014 0.000 1.167 60 N HN 1.071 nan 8.380 nan 0.000 0.523 61 G N 3.066 111.871 108.800 0.009 0.000 3.879 61 G HA2 -0.412 3.546 3.960 -0.002 0.000 0.318 61 G HA3 -0.412 3.546 3.960 -0.002 0.000 0.318 61 G C 0.724 175.627 174.900 0.004 0.000 1.344 61 G CA 0.802 45.905 45.100 0.006 0.000 1.024 61 G HN 0.551 nan 8.290 nan 0.000 0.681 62 N N 1.307 120.008 118.700 0.001 0.000 2.159 62 N HA 0.184 4.923 4.740 -0.002 0.000 0.217 62 N C -0.018 175.487 175.510 -0.007 0.000 1.223 62 N CA 0.329 53.377 53.050 -0.003 0.000 0.896 62 N CB 0.222 38.705 38.487 -0.007 0.000 1.064 62 N HN 0.419 nan 8.380 nan 0.000 0.518 63 N N 0.425 119.123 118.700 -0.002 0.000 2.487 63 N HA 0.321 5.060 4.740 -0.002 0.000 0.292 63 N C -0.865 174.644 175.510 -0.001 0.000 1.108 63 N CA -0.287 52.762 53.050 -0.003 0.000 0.956 63 N CB 1.456 39.946 38.487 0.006 0.000 1.176 63 N HN 0.089 nan 8.380 nan 0.000 0.484 64 L N 1.231 122.450 121.223 -0.008 0.000 2.312 64 L HA 0.458 4.797 4.340 -0.002 0.000 0.281 64 L C -0.409 176.477 176.870 0.027 0.000 1.070 64 L CA -0.915 53.922 54.840 -0.004 0.000 0.805 64 L CB 1.057 43.090 42.059 -0.045 0.000 1.174 64 L HN 0.131 nan 8.230 nan 0.000 0.434 65 V N 3.123 123.056 119.914 0.033 0.000 2.448 65 V HA 0.487 4.606 4.120 -0.002 0.000 0.295 65 V C -0.210 175.921 176.094 0.062 0.000 1.025 65 V CA -0.703 61.625 62.300 0.047 0.000 0.859 65 V CB 1.829 33.673 31.823 0.035 0.000 0.988 65 V HN 0.425 nan 8.190 nan 0.000 0.431 66 V N 4.195 124.166 119.914 0.094 0.000 2.419 66 V HA 0.495 4.613 4.120 -0.002 0.000 0.287 66 V C 0.153 176.299 176.094 0.086 0.000 1.017 66 V CA -0.653 61.717 62.300 0.117 0.000 0.844 66 V CB 1.190 33.157 31.823 0.240 0.000 1.011 66 V HN 0.954 nan 8.190 nan 0.000 0.429 67 N N 4.016 122.751 118.700 0.058 0.000 2.740 67 N HA -0.201 4.537 4.740 -0.002 0.000 0.248 67 N C 1.200 176.729 175.510 0.032 0.000 1.062 67 N CA 1.828 54.902 53.050 0.040 0.000 0.704 67 N CB -1.057 37.452 38.487 0.036 0.000 0.968 67 N HN 1.532 nan 8.380 nan 0.000 0.547 68 G N -2.138 106.681 108.800 0.032 0.000 2.205 68 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.261 68 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.261 68 G C 0.081 174.998 174.900 0.029 0.000 0.980 68 G CA 0.770 45.886 45.100 0.026 0.000 0.632 68 G HN 0.367 nan 8.290 nan 0.000 0.533 69 K N 1.008 121.432 120.400 0.039 0.000 2.130 69 K HA 0.495 4.814 4.320 -0.002 0.000 0.268 69 K C -0.157 176.475 176.600 0.055 0.000 0.983 69 K CA -0.476 55.836 56.287 0.042 0.000 0.893 69 K CB 1.566 34.090 32.500 0.040 0.000 1.066 69 K HN 0.415 nan 8.250 nan 0.000 0.450 70 E N 3.224 123.452 120.200 0.047 0.000 2.156 70 E HA 0.253 4.602 4.350 -0.002 0.000 0.279 70 E C -0.617 176.019 176.600 0.060 0.000 0.965 70 E CA -0.701 55.727 56.400 0.048 0.000 0.789 70 E CB 0.861 30.581 29.700 0.033 0.000 1.098 70 E HN 0.277 nan 8.360 nan 0.000 0.397 71 I N 4.943 125.554 120.570 0.069 0.000 2.404 71 I HA 0.287 4.456 4.170 -0.002 0.000 0.293 71 I C 0.381 176.521 176.117 0.038 0.000 0.992 71 I CA -0.915 60.433 61.300 0.080 0.000 1.149 71 I CB 0.982 39.058 38.000 0.126 0.000 1.315 71 I HN 0.459 nan 8.210 nan 0.000 0.446 72 I N 6.310 126.908 120.570 0.047 0.000 2.471 72 I HA 0.113 4.281 4.170 -0.002 0.000 0.286 72 I C 0.161 176.279 176.117 0.001 0.000 1.079 72 I CA -0.181 61.135 61.300 0.027 0.000 1.398 72 I CB 1.001 39.028 38.000 0.045 0.000 1.403 72 I HN 0.156 nan 8.210 nan 0.000 0.530 73 V N 8.215 128.114 119.914 -0.025 0.000 2.350 73 V HA 0.323 4.442 4.120 -0.002 0.000 0.276 73 V C 0.350 176.423 176.094 -0.035 0.000 1.028 73 V CA -0.747 61.524 62.300 -0.048 0.000 0.860 73 V CB 1.223 33.011 31.823 -0.058 0.000 0.990 73 V HN 0.705 nan 8.190 nan 0.000 0.453 74 K N 3.091 123.472 120.400 -0.032 0.000 2.303 74 K HA 0.924 5.243 4.320 -0.002 0.000 0.233 74 K C -0.070 176.521 176.600 -0.014 0.000 1.046 74 K CA -0.694 55.568 56.287 -0.043 0.000 0.895 74 K CB 1.947 34.392 32.500 -0.093 0.000 1.220 74 K HN 0.610 nan 8.250 nan 0.000 0.470 75 A N 1.270 124.081 122.820 -0.014 0.000 2.958 75 A HA 0.165 4.483 4.320 -0.002 0.000 0.214 75 A C -0.939 176.652 177.584 0.011 0.000 0.902 75 A CA -0.331 51.714 52.037 0.014 0.000 1.136 75 A CB 0.071 19.078 19.000 0.012 0.000 1.250 75 A HN 0.609 nan 8.150 nan 0.000 0.497 76 E N 1.285 121.483 120.200 -0.003 0.000 1.963 76 E HA 0.249 4.598 4.350 -0.002 0.000 0.274 76 E C 1.306 177.926 176.600 0.033 0.000 1.061 76 E CA -0.440 55.950 56.400 -0.016 0.000 0.847 76 E CB 0.238 29.888 29.700 -0.084 0.000 1.083 76 E HN 0.513 nan 8.360 nan 0.000 0.402 77 R N 1.672 122.207 120.500 0.058 0.000 2.357 77 R HA -0.019 4.320 4.340 -0.002 0.000 0.202 77 R C -0.135 176.236 176.300 0.118 0.000 1.047 77 R CA 0.381 56.554 56.100 0.121 0.000 1.034 77 R CB 0.008 30.375 30.300 0.111 0.000 0.875 77 R HN 0.137 nan 8.270 nan 0.000 0.473 78 D N 0.361 120.765 120.400 0.006 0.000 2.462 78 D HA 0.251 4.890 4.640 -0.002 0.000 0.245 78 D C -2.031 174.156 176.300 -0.188 0.000 1.122 78 D CA -3.017 50.928 54.000 -0.092 0.000 0.864 78 D CB 2.042 42.801 40.800 -0.069 0.000 1.098 78 D HN -0.264 nan 8.370 nan 0.000 0.541 79 P HA -0.171 nan 4.420 nan 0.000 0.218 79 P C 1.011 178.117 177.300 -0.324 0.000 1.146 79 P CA 0.877 63.718 63.100 -0.432 0.000 0.820 79 P CB 0.384 31.588 31.700 -0.827 0.000 0.778 80 E N -0.321 119.727 120.200 -0.254 0.000 2.118 80 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 80 E C 0.514 177.016 176.600 -0.163 0.000 0.992 80 E CA 1.117 57.411 56.400 -0.175 0.000 0.804 80 E CB -0.933 28.688 29.700 -0.132 0.000 0.741 80 E HN 0.515 nan 8.360 nan 0.000 0.458 81 N N 0.456 119.054 118.700 -0.170 0.000 2.758 81 N HA 0.154 4.893 4.740 -0.002 0.000 0.293 81 N C 0.825 176.182 175.510 -0.254 0.000 1.273 81 N CA -0.144 52.804 53.050 -0.170 0.000 1.022 81 N CB 0.415 38.827 38.487 -0.125 0.000 1.334 81 N HN 0.010 nan 8.380 nan 0.000 0.519 82 L N 0.024 121.029 121.223 -0.363 0.000 2.515 82 L HA 0.292 4.631 4.340 -0.002 0.000 0.223 82 L C 1.129 177.538 176.870 -0.768 0.000 1.079 82 L CA -0.070 54.360 54.840 -0.683 0.000 0.857 82 L CB 0.074 41.570 42.059 -0.938 0.000 1.050 82 L HN 0.286 nan 8.230 nan 0.000 0.476 83 A N -0.427 122.125 122.820 -0.447 0.000 2.799 83 A HA -0.251 4.067 4.320 -0.002 0.000 0.287 83 A C 0.876 178.354 177.584 -0.178 0.000 1.484 83 A CA 1.151 53.036 52.037 -0.255 0.000 0.813 83 A CB -2.532 16.353 19.000 -0.191 0.000 1.009 83 A HN 0.660 nan 8.150 nan 0.000 0.545 84 W N -0.950 120.366 121.300 0.026 0.000 2.341 84 W HA -0.002 4.657 4.660 -0.003 0.000 0.283 84 W C 2.231 178.763 176.519 0.022 0.000 1.215 84 W CA 1.016 58.382 57.345 0.035 0.000 1.211 84 W CB -0.486 29.010 29.460 0.060 0.000 1.131 84 W HN 0.648 nan 8.180 nan 0.000 0.552 85 G N 0.506 109.429 108.800 0.205 0.000 2.422 85 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.218 85 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.218 85 G C 1.291 176.237 174.900 0.076 0.000 1.146 85 G CA 1.091 46.263 45.100 0.121 0.000 0.769 85 G HN 0.331 nan 8.290 nan 0.000 0.547 86 E N 0.036 120.263 120.200 0.046 0.000 2.152 86 E HA -0.017 4.332 4.350 -0.002 0.000 0.192 86 E C 2.331 178.955 176.600 0.040 0.000 0.983 86 E CA 0.771 57.185 56.400 0.023 0.000 0.818 86 E CB -0.091 29.602 29.700 -0.012 0.000 0.758 86 E HN 0.746 nan 8.360 nan 0.000 0.467 87 I N -3.726 116.887 120.570 0.072 0.000 3.883 87 I HA 0.367 4.536 4.170 -0.002 0.000 0.326 87 I C 1.159 177.336 176.117 0.100 0.000 1.283 87 I CA 0.454 61.805 61.300 0.085 0.000 1.161 87 I CB 0.312 38.373 38.000 0.102 0.000 1.012 87 I HN 0.084 nan 8.210 nan 0.000 0.421 88 G N 1.624 110.485 108.800 0.101 0.000 2.157 88 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.248 88 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.248 88 G C 0.199 175.152 174.900 0.089 0.000 0.979 88 G CA 0.126 45.275 45.100 0.082 0.000 0.650 88 G HN 0.286 nan 8.290 nan 0.000 0.529 89 V N 1.448 121.447 119.914 0.143 0.000 2.585 89 V HA 0.203 4.322 4.120 -0.002 0.000 0.296 89 V C 1.190 177.310 176.094 0.043 0.000 1.035 89 V CA 0.843 63.200 62.300 0.095 0.000 1.084 89 V CB 1.248 33.162 31.823 0.151 0.000 0.953 89 V HN 0.380 nan 8.190 nan 0.000 0.483 90 D N 3.394 123.786 120.400 -0.013 0.000 2.468 90 D HA 0.155 4.793 4.640 -0.002 0.000 0.243 90 D C 0.355 176.618 176.300 -0.063 0.000 0.994 90 D CA 0.651 54.642 54.000 -0.016 0.000 0.932 90 D CB 0.549 41.343 40.800 -0.010 0.000 1.078 90 D HN 0.296 nan 8.370 nan 0.000 0.473 91 I N 2.340 122.847 120.570 -0.104 0.000 2.359 91 I HA 0.251 4.420 4.170 -0.002 0.000 0.294 91 I C -0.022 175.931 176.117 -0.273 0.000 0.987 91 I CA -0.494 60.721 61.300 -0.143 0.000 1.225 91 I CB 1.831 39.764 38.000 -0.111 0.000 1.366 91 I HN -0.270 nan 8.210 nan 0.000 0.466 92 V N 6.786 126.489 119.914 -0.351 0.000 2.448 92 V HA 0.328 4.446 4.120 -0.002 0.000 0.295 92 V C 0.028 175.893 176.094 -0.382 0.000 1.025 92 V CA -0.749 61.208 62.300 -0.571 0.000 0.859 92 V CB 2.412 33.695 31.823 -0.901 0.000 0.988 92 V HN 0.435 nan 8.190 nan 0.000 0.431 93 V N 4.119 123.859 119.914 -0.289 0.000 2.368 93 V HA 0.303 4.422 4.120 -0.002 0.000 0.266 93 V C 0.212 176.234 176.094 -0.119 0.000 1.045 93 V CA -0.478 61.736 62.300 -0.144 0.000 0.899 93 V CB 1.273 33.065 31.823 -0.051 0.000 1.006 93 V HN 0.903 nan 8.190 nan 0.000 0.470 94 E N 4.340 124.480 120.200 -0.100 0.000 2.001 94 E HA 0.267 4.616 4.350 -0.002 0.000 0.279 94 E C 0.426 177.080 176.600 0.091 0.000 1.045 94 E CA -0.213 56.184 56.400 -0.005 0.000 0.833 94 E CB 0.614 30.326 29.700 0.021 0.000 1.077 94 E HN 0.672 nan 8.360 nan 0.000 0.397 95 S N 1.581 117.353 115.700 0.120 0.000 2.668 95 S HA 0.080 4.548 4.470 -0.002 0.000 0.244 95 S C 0.885 175.547 174.600 0.104 0.000 1.140 95 S CA -0.017 58.252 58.200 0.114 0.000 1.134 95 S CB -0.045 63.230 63.200 0.125 0.000 0.954 95 S HN 0.445 nan 8.310 nan 0.000 0.490 96 T N -2.646 111.964 114.554 0.093 0.000 3.031 96 T HA 0.453 4.802 4.350 -0.002 0.000 0.254 96 T C 1.799 176.459 174.700 -0.068 0.000 1.060 96 T CA 0.950 63.062 62.100 0.020 0.000 1.135 96 T CB -0.447 68.399 68.868 -0.038 0.000 0.896 96 T HN 1.357 nan 8.240 nan 0.000 0.472 97 G N 1.700 110.457 108.800 -0.072 0.000 2.175 97 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.244 97 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.244 97 G C 1.151 175.951 174.900 -0.167 0.000 0.982 97 G CA 0.232 45.282 45.100 -0.083 0.000 0.641 97 G HN 0.499 nan 8.290 nan 0.000 0.527 98 R N -0.611 119.666 120.500 -0.372 0.000 2.282 98 R HA 0.314 4.652 4.340 -0.002 0.000 0.195 98 R C 0.290 176.236 176.300 -0.589 0.000 0.909 98 R CA 0.410 56.165 56.100 -0.575 0.000 1.039 98 R CB 0.039 29.802 30.300 -0.894 0.000 1.015 98 R HN 0.449 nan 8.270 nan 0.000 0.513 99 F N 1.033 121.036 119.950 0.088 0.000 2.530 99 F HA 0.238 4.763 4.527 -0.003 0.000 0.318 99 F C 1.028 176.885 175.800 0.095 0.000 1.356 99 F CA -0.830 57.231 58.000 0.100 0.000 1.135 99 F CB 0.581 39.670 39.000 0.149 0.000 1.315 99 F HN -0.174 nan 8.300 nan 0.000 0.549 100 T N -3.101 111.555 114.554 0.169 0.000 3.086 100 T HA 0.232 4.580 4.350 -0.002 0.000 0.250 100 T C 0.475 175.243 174.700 0.115 0.000 1.074 100 T CA -0.170 62.005 62.100 0.125 0.000 0.988 100 T CB -0.208 68.701 68.868 0.069 0.000 0.988 100 T HN 0.146 nan 8.240 nan 0.000 0.530 101 K N 1.294 121.774 120.400 0.133 0.000 2.185 101 K HA 0.457 4.776 4.320 -0.002 0.000 0.269 101 K C 1.100 177.770 176.600 0.117 0.000 0.987 101 K CA -0.911 55.439 56.287 0.105 0.000 0.865 101 K CB 1.970 34.526 32.500 0.094 0.000 1.090 101 K HN -0.054 nan 8.250 nan 0.000 0.450 102 R N 2.457 123.015 120.500 0.096 0.000 2.159 102 R HA -0.321 4.018 4.340 -0.002 0.000 0.252 102 R C 1.688 178.042 176.300 0.091 0.000 1.144 102 R CA 2.379 58.537 56.100 0.097 0.000 0.961 102 R CB -0.036 30.312 30.300 0.081 0.000 0.877 102 R HN 0.830 nan 8.270 nan 0.000 0.444 103 E N -0.563 119.683 120.200 0.077 0.000 2.233 103 E HA -0.238 4.111 4.350 -0.002 0.000 0.199 103 E C 0.820 177.453 176.600 0.055 0.000 1.004 103 E CA 1.940 58.376 56.400 0.060 0.000 0.819 103 E CB 0.027 29.760 29.700 0.055 0.000 0.738 103 E HN 0.447 nan 8.360 nan 0.000 0.478 104 D N -1.262 119.194 120.400 0.093 0.000 2.379 104 D HA 0.107 4.745 4.640 -0.002 0.000 0.218 104 D C 1.514 177.849 176.300 0.057 0.000 1.006 104 D CA 0.952 54.999 54.000 0.079 0.000 0.893 104 D CB 0.069 41.032 40.800 0.270 0.000 1.019 104 D HN 0.235 nan 8.370 nan 0.000 0.503 105 A N 0.828 123.749 122.820 0.168 0.000 1.975 105 A HA 0.192 4.510 4.320 -0.002 0.000 0.215 105 A C 2.157 179.872 177.584 0.217 0.000 1.170 105 A CA 1.361 53.551 52.037 0.256 0.000 0.656 105 A CB -0.331 18.808 19.000 0.232 0.000 0.821 105 A HN 0.166 nan 8.150 nan 0.000 0.449 106 A N 0.165 123.061 122.820 0.126 0.000 2.067 106 A HA -0.099 4.219 4.320 -0.002 0.000 0.219 106 A C 1.952 179.572 177.584 0.061 0.000 1.158 106 A CA 1.482 53.580 52.037 0.101 0.000 0.661 106 A CB -0.400 18.644 19.000 0.074 0.000 0.801 106 A HN 0.523 nan 8.150 nan 0.000 0.452 107 K N -0.742 119.649 120.400 -0.014 0.000 2.160 107 K HA -0.197 4.122 4.320 -0.002 0.000 0.206 107 K C 1.713 178.265 176.600 -0.080 0.000 1.047 107 K CA 1.484 57.708 56.287 -0.105 0.000 0.930 107 K CB -0.366 31.981 32.500 -0.254 0.000 0.720 107 K HN 0.643 nan 8.250 nan 0.000 0.450 108 H N 0.627 119.750 119.070 0.088 0.000 2.421 108 H HA -0.080 4.474 4.556 -0.003 0.000 0.298 108 H C 2.206 177.639 175.328 0.174 0.000 1.087 108 H CA 1.093 57.262 56.048 0.203 0.000 1.330 108 H CB -0.057 29.785 29.762 0.133 0.000 1.388 108 H HN 0.161 nan 8.280 nan 0.000 0.526 109 L N 0.515 121.855 121.223 0.194 0.000 2.005 109 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 109 L C 2.449 179.371 176.870 0.086 0.000 1.072 109 L CA 1.184 56.095 54.840 0.117 0.000 0.744 109 L CB -0.355 41.746 42.059 0.071 0.000 0.895 109 L HN 0.207 nan 8.230 nan 0.000 0.433 110 E N 0.240 120.474 120.200 0.056 0.000 2.160 110 E HA -0.212 4.136 4.350 -0.002 0.000 0.195 110 E C 1.991 178.611 176.600 0.034 0.000 0.991 110 E CA 1.081 57.496 56.400 0.024 0.000 0.810 110 E CB -0.165 29.533 29.700 -0.004 0.000 0.742 110 E HN 0.485 nan 8.360 nan 0.000 0.466 111 A N -0.054 122.808 122.820 0.070 0.000 2.235 111 A HA 0.216 4.535 4.320 -0.002 0.000 0.208 111 A C 1.704 179.367 177.584 0.132 0.000 1.172 111 A CA 0.940 53.018 52.037 0.068 0.000 0.786 111 A CB -0.207 18.828 19.000 0.058 0.000 0.804 111 A HN 0.365 nan 8.150 nan 0.000 0.479 112 G N -2.437 106.450 108.800 0.145 0.000 2.211 112 G HA2 0.147 4.106 3.960 -0.002 0.000 0.201 112 G HA3 0.147 4.106 3.960 -0.002 0.000 0.201 112 G C 0.553 175.555 174.900 0.169 0.000 0.997 112 G CA 0.193 45.376 45.100 0.138 0.000 0.652 112 G HN 1.448 nan 8.290 nan 0.000 0.500 113 A N -0.084 122.870 122.820 0.222 0.000 2.346 113 A HA 0.725 5.044 4.320 -0.002 0.000 0.255 113 A C 1.215 178.841 177.584 0.071 0.000 1.113 113 A CA 1.326 53.438 52.037 0.125 0.000 0.798 113 A CB 0.334 19.365 19.000 0.051 0.000 1.073 113 A HN 0.337 nan 8.150 nan 0.000 0.502 114 K N -0.894 119.531 120.400 0.042 0.000 2.399 114 K HA 0.161 4.480 4.320 -0.002 0.000 0.196 114 K C -0.310 176.343 176.600 0.089 0.000 1.117 114 K CA 0.524 56.840 56.287 0.049 0.000 0.965 114 K CB 0.325 32.854 32.500 0.049 0.000 0.983 114 K HN 0.461 nan 8.250 nan 0.000 0.531 115 K N 0.942 121.382 120.400 0.066 0.000 2.502 115 K HA 0.414 4.732 4.320 -0.002 0.000 0.257 115 K C -1.270 175.339 176.600 0.015 0.000 0.938 115 K CA -0.699 55.644 56.287 0.094 0.000 0.819 115 K CB 2.764 35.319 32.500 0.091 0.000 1.333 115 K HN -0.252 nan 8.250 nan 0.000 0.434 116 V N 2.906 122.843 119.914 0.037 0.000 2.588 116 V HA 0.514 4.632 4.120 -0.002 0.000 0.304 116 V C -0.250 175.835 176.094 -0.014 0.000 1.042 116 V CA -0.842 61.440 62.300 -0.031 0.000 0.877 116 V CB 1.872 33.709 31.823 0.024 0.000 0.996 116 V HN 0.599 nan 8.190 nan 0.000 0.425 117 I N 5.447 125.981 120.570 -0.060 0.000 2.355 117 I HA 0.443 4.612 4.170 -0.002 0.000 0.288 117 I C -0.388 175.729 176.117 -0.000 0.000 0.999 117 I CA -0.311 60.973 61.300 -0.027 0.000 1.163 117 I CB 1.499 39.469 38.000 -0.051 0.000 1.316 117 I HN 0.452 nan 8.210 nan 0.000 0.454 118 I N 5.573 126.169 120.570 0.043 0.000 2.352 118 I HA 0.055 4.223 4.170 -0.002 0.000 0.290 118 I C 1.099 177.282 176.117 0.111 0.000 1.036 118 I CA 0.013 61.359 61.300 0.078 0.000 1.336 118 I CB 1.301 39.356 38.000 0.091 0.000 1.407 118 I HN 0.627 nan 8.210 nan 0.000 0.497 119 S N 5.191 120.973 115.700 0.138 0.000 2.930 119 S HA 0.619 5.087 4.470 -0.002 0.000 0.257 119 S C 0.121 174.821 174.600 0.166 0.000 1.208 119 S CA -0.289 58.058 58.200 0.245 0.000 1.233 119 S CB -0.265 63.079 63.200 0.240 0.000 0.900 119 S HN 0.752 nan 8.310 nan 0.000 0.472 120 A N 0.570 123.465 122.820 0.126 0.000 2.515 120 A HA 0.753 5.072 4.320 -0.002 0.000 0.292 120 A C -3.329 174.290 177.584 0.059 0.000 1.065 120 A CA -1.495 50.568 52.037 0.043 0.000 0.641 120 A CB -0.012 18.992 19.000 0.006 0.000 1.306 120 A HN 0.292 nan 8.150 nan 0.000 0.441 121 P HA 0.406 nan 4.420 nan 0.000 0.271 121 P C -0.848 176.473 177.300 0.035 0.000 1.233 121 P CA 0.126 63.244 63.100 0.030 0.000 0.789 121 P CB 0.418 32.125 31.700 0.011 0.000 0.951 122 K N 1.543 121.973 120.400 0.049 0.000 2.525 122 K HA 0.242 4.561 4.320 -0.002 0.000 0.254 122 K C -0.538 176.091 176.600 0.049 0.000 0.934 122 K CA -0.580 55.732 56.287 0.042 0.000 0.802 122 K CB 1.293 33.819 32.500 0.044 0.000 1.295 122 K HN 0.348 nan 8.250 nan 0.000 0.433 123 N N 1.454 120.178 118.700 0.041 0.000 2.708 123 N HA -0.195 4.543 4.740 -0.002 0.000 0.251 123 N C -0.002 175.540 175.510 0.054 0.000 1.123 123 N CA 1.406 54.483 53.050 0.045 0.000 0.739 123 N CB -0.797 37.719 38.487 0.049 0.000 1.113 123 N HN 0.781 nan 8.380 nan 0.000 0.561 124 E N 0.634 120.863 120.200 0.050 0.000 2.416 124 E HA 0.057 4.405 4.350 -0.002 0.000 0.254 124 E C 0.364 176.992 176.600 0.047 0.000 1.241 124 E CA 0.089 56.523 56.400 0.056 0.000 0.969 124 E CB 0.732 30.459 29.700 0.045 0.000 0.999 124 E HN -0.036 nan 8.360 nan 0.000 0.481 125 D N 0.122 120.557 120.400 0.059 0.000 2.149 125 D HA 0.206 4.845 4.640 -0.002 0.000 0.206 125 D C 0.487 176.734 176.300 -0.090 0.000 0.967 125 D CA 0.855 54.889 54.000 0.056 0.000 0.848 125 D CB 0.375 41.263 40.800 0.146 0.000 0.998 125 D HN 0.397 nan 8.370 nan 0.000 0.474 126 I N -0.387 120.118 120.570 -0.108 0.000 2.841 126 I HA 0.119 4.288 4.170 -0.002 0.000 0.298 126 I C -1.360 174.714 176.117 -0.072 0.000 1.304 126 I CA -0.288 60.900 61.300 -0.186 0.000 1.019 126 I CB 2.436 40.175 38.000 -0.435 0.000 1.282 126 I HN -0.280 nan 8.210 nan 0.000 0.432 127 T N 7.200 121.717 114.554 -0.061 0.000 2.771 127 T HA 0.619 4.968 4.350 -0.002 0.000 0.281 127 T C -0.432 174.245 174.700 -0.037 0.000 0.982 127 T CA -0.210 61.873 62.100 -0.029 0.000 0.978 127 T CB 0.799 69.655 68.868 -0.020 0.000 0.930 127 T HN 0.255 nan 8.240 nan 0.000 0.447 128 I N 2.805 123.354 120.570 -0.034 0.000 2.545 128 I HA 0.464 4.632 4.170 -0.002 0.000 0.292 128 I C -0.720 175.359 176.117 -0.063 0.000 1.040 128 I CA -1.126 60.144 61.300 -0.050 0.000 1.068 128 I CB 2.279 40.243 38.000 -0.060 0.000 1.251 128 I HN 0.255 nan 8.210 nan 0.000 0.424 129 V N 6.553 126.423 119.914 -0.073 0.000 2.350 129 V HA 0.308 4.427 4.120 -0.002 0.000 0.285 129 V C 0.315 176.343 176.094 -0.111 0.000 1.014 129 V CA -0.731 61.522 62.300 -0.080 0.000 0.831 129 V CB 1.405 33.186 31.823 -0.069 0.000 1.000 129 V HN 0.605 nan 8.190 nan 0.000 0.433 130 M N 3.887 123.405 119.600 -0.136 0.000 2.327 130 M HA 0.217 4.695 4.480 -0.002 0.000 0.353 130 M C 1.398 177.618 176.300 -0.132 0.000 1.539 130 M CA 1.389 56.585 55.300 -0.174 0.000 1.039 130 M CB -0.573 31.925 32.600 -0.171 0.000 1.967 130 M HN 1.032 nan 8.290 nan 0.000 0.459 131 G N 2.747 111.462 108.800 -0.143 0.000 2.313 131 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.215 131 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.215 131 G C 0.620 175.474 174.900 -0.077 0.000 1.023 131 G CA 0.109 45.151 45.100 -0.096 0.000 0.626 131 G HN 0.506 nan 8.290 nan 0.000 0.503 132 V N 1.593 121.458 119.914 -0.081 0.000 2.581 132 V HA 0.209 4.328 4.120 -0.002 0.000 0.240 132 V C 1.606 177.665 176.094 -0.057 0.000 1.054 132 V CA 2.155 64.416 62.300 -0.065 0.000 1.076 132 V CB 0.202 31.983 31.823 -0.071 0.000 0.748 132 V HN 0.794 nan 8.190 nan 0.000 0.474 133 N N -0.101 118.559 118.700 -0.066 0.000 2.193 133 N HA -0.052 4.687 4.740 -0.002 0.000 0.236 133 N C 1.358 176.851 175.510 -0.028 0.000 1.347 133 N CA 0.120 53.146 53.050 -0.039 0.000 0.812 133 N CB -0.160 38.310 38.487 -0.029 0.000 1.297 133 N HN 0.428 nan 8.380 nan 0.000 0.499 134 Q N 1.439 121.178 119.800 -0.102 0.000 2.443 134 Q HA -0.176 4.163 4.340 -0.002 0.000 0.213 134 Q C 0.383 176.447 176.000 0.108 0.000 0.982 134 Q CA 1.510 57.241 55.803 -0.119 0.000 0.894 134 Q CB -0.565 27.831 28.738 -0.571 0.000 0.947 134 Q HN 0.594 nan 8.270 nan 0.000 0.480 135 D N 0.725 121.175 120.400 0.084 0.000 2.264 135 D HA -0.131 4.508 4.640 -0.002 0.000 0.208 135 D C 0.906 177.314 176.300 0.180 0.000 0.966 135 D CA 0.564 54.665 54.000 0.168 0.000 0.864 135 D CB -0.020 40.833 40.800 0.088 0.000 0.933 135 D HN 0.162 nan 8.370 nan 0.000 0.499 136 K N 0.253 120.743 120.400 0.150 0.000 2.487 136 K HA 0.002 4.320 4.320 -0.002 0.000 0.192 136 K C 0.717 177.456 176.600 0.232 0.000 1.027 136 K CA -0.305 56.066 56.287 0.141 0.000 1.054 136 K CB -0.581 31.965 32.500 0.075 0.000 0.824 136 K HN 0.331 nan 8.250 nan 0.000 0.510 137 Y N 3.216 123.621 120.300 0.175 0.000 2.158 137 Y HA 0.029 4.577 4.550 -0.002 0.000 0.365 137 Y C -1.258 174.765 175.900 0.204 0.000 1.301 137 Y CA -0.509 57.743 58.100 0.253 0.000 1.735 137 Y CB 0.385 39.001 38.460 0.259 0.000 1.509 137 Y HN -0.065 nan 8.280 nan 0.000 0.657 138 P HA 0.148 nan 4.420 nan 0.000 0.501 138 P C 0.207 177.299 177.300 -0.346 0.000 1.067 138 P CA 0.236 62.977 63.100 -0.599 0.000 2.185 138 P CB 1.260 32.793 31.700 -0.277 0.000 1.236 139 K N 0.245 120.450 120.400 -0.325 0.000 2.379 139 K HA 0.361 4.680 4.320 -0.002 0.000 0.194 139 K C 1.670 178.159 176.600 -0.184 0.000 1.031 139 K CA 0.832 57.031 56.287 -0.147 0.000 1.037 139 K CB 0.199 32.635 32.500 -0.107 0.000 0.824 139 K HN 0.108 nan 8.250 nan 0.000 0.516 140 A N 0.148 122.665 122.820 -0.505 0.000 1.984 140 A HA 0.087 4.405 4.320 -0.002 0.000 0.203 140 A C 0.191 177.382 177.584 -0.654 0.000 1.292 140 A CA 0.109 51.852 52.037 -0.492 0.000 0.782 140 A CB -0.192 18.480 19.000 -0.547 0.000 0.924 140 A HN 0.300 nan 8.150 nan 0.000 0.475 141 H N -0.311 118.409 119.070 -0.583 0.000 2.552 141 H HA 0.531 5.086 4.556 -0.002 0.000 0.311 141 H C 0.194 175.206 175.328 -0.528 0.000 1.071 141 H CA -0.446 55.359 56.048 -0.406 0.000 1.307 141 H CB 0.699 30.394 29.762 -0.112 0.000 1.416 141 H HN 0.432 nan 8.280 nan 0.000 0.464 142 H N 1.580 120.777 119.070 0.212 0.000 3.436 142 H HA 0.130 4.685 4.556 -0.002 0.000 0.244 142 H C -0.121 175.287 175.328 0.133 0.000 1.009 142 H CA 0.186 56.328 56.048 0.158 0.000 1.129 142 H CB 0.972 30.793 29.762 0.098 0.000 1.473 142 H HN 0.274 nan 8.280 nan 0.000 0.510 143 V N 3.876 123.926 119.914 0.227 0.000 2.304 143 V HA 0.270 4.388 4.120 -0.002 0.000 0.269 143 V C 0.044 176.210 176.094 0.120 0.000 1.036 143 V CA -0.180 62.213 62.300 0.156 0.000 0.840 143 V CB 0.993 32.902 31.823 0.143 0.000 1.036 143 V HN 0.131 nan 8.190 nan 0.000 0.466 144 I N 3.391 124.019 120.570 0.095 0.000 2.441 144 I HA 0.473 4.642 4.170 -0.002 0.000 0.295 144 I C 0.245 176.388 176.117 0.044 0.000 0.994 144 I CA -0.216 61.122 61.300 0.063 0.000 1.144 144 I CB 2.147 40.179 38.000 0.053 0.000 1.314 144 I HN 0.541 nan 8.210 nan 0.000 0.445 145 S N 4.446 120.167 115.700 0.034 0.000 2.451 145 S HA 0.246 4.715 4.470 -0.002 0.000 0.301 145 S C 0.329 174.950 174.600 0.036 0.000 1.116 145 S CA -0.658 57.569 58.200 0.045 0.000 1.093 145 S CB 0.811 64.037 63.200 0.044 0.000 1.017 145 S HN 0.745 nan 8.310 nan 0.000 0.482 146 N N 3.303 122.044 118.700 0.068 0.000 2.276 146 N HA 0.248 4.986 4.740 -0.002 0.000 0.212 146 N C 0.668 176.270 175.510 0.153 0.000 1.127 146 N CA 0.470 53.551 53.050 0.051 0.000 0.834 146 N CB -0.171 38.300 38.487 -0.027 0.000 1.014 146 N HN 0.900 nan 8.380 nan 0.000 0.491 147 A N 0.436 123.337 122.820 0.134 0.000 6.082 147 A HA -0.242 4.077 4.320 -0.002 0.000 0.269 147 A C 0.211 177.903 177.584 0.180 0.000 2.078 147 A CA 0.785 52.894 52.037 0.119 0.000 0.711 147 A CB -1.858 17.185 19.000 0.071 0.000 1.114 147 A HN 0.610 nan 8.150 nan 0.000 0.371 148 S N -1.430 114.334 115.700 0.106 0.000 2.681 148 S HA 0.506 4.975 4.470 -0.002 0.000 0.299 148 S C 1.403 176.068 174.600 0.108 0.000 1.113 148 S CA 0.069 58.278 58.200 0.015 0.000 1.013 148 S CB 0.957 64.143 63.200 -0.023 0.000 1.076 148 S HN 2.288 nan 8.310 nan 0.000 0.534 149 C N 0.289 119.574 119.300 -0.025 0.000 2.401 149 C HA -0.060 4.398 4.460 -0.002 0.000 0.276 149 C C 2.517 177.618 174.990 0.185 0.000 1.233 149 C CA 1.219 60.396 59.018 0.265 0.000 1.753 149 C CB -2.360 25.553 27.740 0.287 0.000 2.029 149 C HN 0.918 nan 8.230 nan 0.000 0.478 150 T N 1.016 115.654 114.554 0.140 0.000 2.821 150 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 150 T C 1.835 176.432 174.700 -0.171 0.000 1.046 150 T CA 2.148 64.203 62.100 -0.075 0.000 1.139 150 T CB -0.565 68.362 68.868 0.098 0.000 0.871 150 T HN 0.697 nan 8.240 nan 0.000 0.454 151 T N 2.065 116.578 114.554 -0.069 0.000 2.857 151 T HA -0.045 4.304 4.350 -0.002 0.000 0.266 151 T C 1.952 176.590 174.700 -0.103 0.000 1.048 151 T CA 0.998 63.047 62.100 -0.085 0.000 1.139 151 T CB -0.397 68.451 68.868 -0.034 0.000 0.874 151 T HN 0.347 nan 8.240 nan 0.000 0.455 152 N N 0.113 118.789 118.700 -0.039 0.000 2.364 152 N HA -0.055 4.684 4.740 -0.002 0.000 0.183 152 N C 1.908 177.353 175.510 -0.108 0.000 1.022 152 N CA 0.627 53.658 53.050 -0.032 0.000 0.883 152 N CB -0.282 38.255 38.487 0.082 0.000 0.965 152 N HN 0.400 nan 8.380 nan 0.000 0.438 153 C N -0.627 118.519 119.300 -0.257 0.000 2.518 153 C HA 0.176 4.634 4.460 -0.002 0.000 0.279 153 C C 2.425 177.283 174.990 -0.221 0.000 1.279 153 C CA 0.088 58.912 59.018 -0.323 0.000 1.703 153 C CB -1.078 26.118 27.740 -0.907 0.000 2.072 153 C HN 0.467 nan 8.230 nan 0.000 0.487 154 L N 2.236 123.257 121.223 -0.336 0.000 2.027 154 L HA 0.161 4.500 4.340 -0.002 0.000 0.206 154 L C 2.658 179.163 176.870 -0.607 0.000 1.074 154 L CA 2.564 57.059 54.840 -0.575 0.000 0.745 154 L CB -1.051 40.772 42.059 -0.394 0.000 0.898 154 L HN 0.376 nan 8.230 nan 0.000 0.433 155 A N 0.027 122.648 122.820 -0.332 0.000 1.917 155 A HA -0.150 4.168 4.320 -0.002 0.000 0.219 155 A C 0.120 177.575 177.584 -0.215 0.000 1.182 155 A CA 2.096 53.984 52.037 -0.249 0.000 0.633 155 A CB -2.071 16.837 19.000 -0.154 0.000 0.819 155 A HN 0.437 nan 8.150 nan 0.000 0.448 156 P HA -0.179 nan 4.420 nan 0.000 0.214 156 P C 1.518 178.819 177.300 0.001 0.000 1.163 156 P CA 1.666 64.735 63.100 -0.050 0.000 0.883 156 P CB -0.255 31.455 31.700 0.016 0.000 0.788 157 F N -1.162 118.784 119.950 -0.006 0.000 2.367 157 F HA 0.238 4.763 4.527 -0.003 0.000 0.298 157 F C 1.949 177.764 175.800 0.026 0.000 1.094 157 F CA 0.674 58.684 58.000 0.017 0.000 1.409 157 F CB -1.565 37.451 39.000 0.027 0.000 1.064 157 F HN -0.188 nan 8.300 nan 0.000 0.528 158 A N 1.347 123.941 122.820 -0.377 0.000 1.968 158 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 158 A C 2.401 179.970 177.584 -0.024 0.000 1.169 158 A CA 1.511 53.438 52.037 -0.182 0.000 0.638 158 A CB -0.755 18.063 19.000 -0.304 0.000 0.812 158 A HN 0.524 nan 8.150 nan 0.000 0.446 159 K N -0.002 120.368 120.400 -0.049 0.000 2.002 159 K HA -0.111 4.208 4.320 -0.002 0.000 0.209 159 K C 1.779 178.409 176.600 0.051 0.000 1.048 159 K CA 1.858 58.147 56.287 0.004 0.000 0.930 159 K CB -0.406 32.078 32.500 -0.027 0.000 0.714 159 K HN 0.167 nan 8.250 nan 0.000 0.438 160 V N 2.109 122.051 119.914 0.046 0.000 2.255 160 V HA -0.269 3.849 4.120 -0.002 0.000 0.247 160 V C 2.449 178.545 176.094 0.004 0.000 1.051 160 V CA 1.825 64.141 62.300 0.028 0.000 1.018 160 V CB -0.416 31.450 31.823 0.072 0.000 0.641 160 V HN 0.355 nan 8.190 nan 0.000 0.445 161 L N -0.706 120.587 121.223 0.116 0.000 2.131 161 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 161 L C 2.529 179.474 176.870 0.124 0.000 1.092 161 L CA 1.856 56.806 54.840 0.183 0.000 0.759 161 L CB -0.714 41.536 42.059 0.318 0.000 0.903 161 L HN 0.473 nan 8.230 nan 0.000 0.435 162 H N 0.166 119.251 119.070 0.024 0.000 2.403 162 H HA -0.087 4.467 4.556 -0.002 0.000 0.298 162 H C 2.085 177.389 175.328 -0.039 0.000 1.059 162 H CA 1.444 57.497 56.048 0.008 0.000 1.363 162 H CB 0.317 30.077 29.762 -0.004 0.000 1.410 162 H HN 0.302 nan 8.280 nan 0.000 0.528 163 E N -0.486 119.651 120.200 -0.104 0.000 2.112 163 E HA -0.129 4.219 4.350 -0.002 0.000 0.190 163 E C 2.039 178.490 176.600 -0.249 0.000 0.979 163 E CA 0.584 56.886 56.400 -0.163 0.000 0.814 163 E CB 0.170 29.821 29.700 -0.082 0.000 0.762 163 E HN 0.349 nan 8.360 nan 0.000 0.460 164 Q N -0.236 119.350 119.800 -0.356 0.000 1.990 164 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 164 Q C 1.258 176.826 176.000 -0.720 0.000 0.980 164 Q CA 1.644 57.039 55.803 -0.680 0.000 0.832 164 Q CB 0.040 28.108 28.738 -1.117 0.000 0.897 164 Q HN 0.304 nan 8.270 nan 0.000 0.427 165 F N -2.481 117.442 119.950 -0.045 0.000 2.784 165 F HA 0.495 5.020 4.527 -0.002 0.000 0.323 165 F C 0.722 176.475 175.800 -0.078 0.000 1.085 165 F CA 0.070 58.043 58.000 -0.045 0.000 1.196 165 F CB 0.314 39.307 39.000 -0.011 0.000 1.053 165 F HN 0.032 nan 8.300 nan 0.000 0.578 166 G N 2.590 111.377 108.800 -0.021 0.000 3.396 166 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.682 166 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.682 166 G C -0.610 174.360 174.900 0.116 0.000 0.924 166 G CA -0.809 44.201 45.100 -0.150 0.000 0.770 166 G HN 0.240 nan 8.290 nan 0.000 0.484 167 I N 2.052 122.814 120.570 0.321 0.000 2.472 167 I HA 0.260 4.429 4.170 -0.002 0.000 0.290 167 I C 1.530 177.765 176.117 0.197 0.000 1.016 167 I CA -0.750 60.699 61.300 0.247 0.000 1.348 167 I CB 1.512 39.644 38.000 0.219 0.000 1.417 167 I HN 0.292 nan 8.210 nan 0.000 0.521 168 V N 4.994 124.977 119.914 0.114 0.000 3.085 168 V HA 0.174 4.293 4.120 -0.002 0.000 0.245 168 V C 0.215 176.341 176.094 0.053 0.000 1.114 168 V CA 0.582 62.929 62.300 0.078 0.000 1.108 168 V CB -0.241 31.615 31.823 0.056 0.000 0.798 168 V HN 0.943 nan 8.190 nan 0.000 0.471 169 R N -1.185 119.344 120.500 0.047 0.000 3.329 169 R HA 0.554 4.892 4.340 -0.002 0.000 0.251 169 R C -0.713 175.604 176.300 0.028 0.000 1.023 169 R CA -0.242 55.874 56.100 0.027 0.000 1.009 169 R CB 0.623 30.934 30.300 0.019 0.000 1.250 169 R HN 0.123 nan 8.270 nan 0.000 0.518 170 G N 1.788 110.600 108.800 0.019 0.000 2.684 170 G HA2 0.702 4.661 3.960 -0.002 0.000 0.290 170 G HA3 0.702 4.661 3.960 -0.002 0.000 0.290 170 G C -1.309 173.598 174.900 0.012 0.000 1.425 170 G CA -1.012 44.102 45.100 0.023 0.000 0.822 170 G HN 0.319 nan 8.290 nan 0.000 0.482 171 M N 0.497 120.106 119.600 0.016 0.000 2.446 171 M HA 0.536 5.014 4.480 -0.002 0.000 0.294 171 M C -0.648 175.662 176.300 0.018 0.000 1.158 171 M CA -0.661 54.645 55.300 0.010 0.000 0.899 171 M CB 2.412 35.017 32.600 0.008 0.000 1.687 171 M HN 0.812 nan 8.290 nan 0.000 0.455 172 M N 0.428 120.036 119.600 0.014 0.000 2.658 172 M HA 0.849 5.328 4.480 -0.002 0.000 0.295 172 M C -1.125 175.188 176.300 0.021 0.000 1.248 172 M CA -0.299 55.016 55.300 0.024 0.000 0.843 172 M CB 2.487 35.103 32.600 0.028 0.000 1.749 172 M HN 0.430 nan 8.290 nan 0.000 0.464 173 T N 0.546 115.117 114.554 0.028 0.000 2.916 173 T HA 0.571 4.920 4.350 -0.002 0.000 0.298 173 T C -1.362 173.369 174.700 0.052 0.000 1.031 173 T CA -0.610 61.508 62.100 0.030 0.000 0.993 173 T CB 1.846 70.723 68.868 0.015 0.000 1.045 173 T HN 0.837 nan 8.240 nan 0.000 0.454 174 T N 2.443 117.045 114.554 0.081 0.000 2.770 174 T HA 0.520 4.869 4.350 -0.002 0.000 0.283 174 T C -0.487 174.286 174.700 0.121 0.000 0.988 174 T CA -0.482 61.703 62.100 0.143 0.000 0.957 174 T CB 0.313 69.333 68.868 0.253 0.000 0.930 174 T HN 0.329 nan 8.240 nan 0.000 0.443 175 V N 7.783 127.741 119.914 0.075 0.000 2.353 175 V HA 0.327 4.446 4.120 -0.002 0.000 0.264 175 V C 0.373 176.502 176.094 0.059 0.000 1.049 175 V CA -0.604 61.724 62.300 0.046 0.000 0.896 175 V CB 0.054 31.871 31.823 -0.010 0.000 1.025 175 V HN 0.814 nan 8.190 nan 0.000 0.475 176 H N 2.727 121.790 119.070 -0.012 0.000 2.621 176 H HA 0.487 5.041 4.556 -0.003 0.000 0.360 176 H C -0.078 175.213 175.328 -0.060 0.000 1.163 176 H CA -0.451 55.571 56.048 -0.043 0.000 1.194 176 H CB 2.308 32.068 29.762 -0.004 0.000 1.649 176 H HN 0.558 nan 8.280 nan 0.000 0.532 177 S N 1.853 117.470 115.700 -0.138 0.000 2.593 177 S HA 0.092 4.560 4.470 -0.002 0.000 0.269 177 S C -0.644 174.028 174.600 0.120 0.000 1.334 177 S CA -0.473 57.646 58.200 -0.134 0.000 1.015 177 S CB 0.023 63.038 63.200 -0.308 0.000 0.912 177 S HN 0.437 nan 8.310 nan 0.000 0.541 178 Y N 0.370 120.725 120.300 0.093 0.000 2.336 178 Y HA 0.587 5.136 4.550 -0.002 0.000 0.331 178 Y C 0.679 176.625 175.900 0.076 0.000 1.211 178 Y CA -1.200 56.945 58.100 0.075 0.000 1.346 178 Y CB -0.544 37.934 38.460 0.029 0.000 1.271 178 Y HN 0.583 nan 8.280 nan 0.000 0.538 179 T N -1.593 113.141 114.554 0.301 0.000 2.905 179 T HA 0.305 4.654 4.350 -0.002 0.000 0.283 179 T C 0.457 175.253 174.700 0.160 0.000 1.031 179 T CA -0.979 61.244 62.100 0.204 0.000 1.002 179 T CB 1.131 70.065 68.868 0.110 0.000 1.200 179 T HN 0.614 nan 8.240 nan 0.000 0.560 180 N N 0.261 119.027 118.700 0.110 0.000 2.609 180 N HA -0.041 4.697 4.740 -0.002 0.000 0.190 180 N C 0.931 176.478 175.510 0.062 0.000 1.157 180 N CA 0.543 53.637 53.050 0.074 0.000 0.918 180 N CB -0.344 38.179 38.487 0.060 0.000 0.978 180 N HN 0.748 nan 8.380 nan 0.000 0.448 181 D N -0.283 120.161 120.400 0.073 0.000 2.355 181 D HA 0.016 4.655 4.640 -0.002 0.000 0.218 181 D C 0.387 176.788 176.300 0.169 0.000 1.004 181 D CA 0.438 54.505 54.000 0.111 0.000 0.880 181 D CB 0.466 41.327 40.800 0.103 0.000 0.911 181 D HN 0.261 nan 8.370 nan 0.000 0.528 182 Q N -0.317 119.524 119.800 0.067 0.000 2.199 182 Q HA 0.446 4.785 4.340 -0.002 0.000 0.205 182 Q C -0.121 175.882 176.000 0.005 0.000 1.001 182 Q CA -0.837 54.958 55.803 -0.013 0.000 1.019 182 Q CB 1.085 29.793 28.738 -0.049 0.000 1.132 182 Q HN -0.037 nan 8.270 nan 0.000 0.530 183 R N 0.633 121.111 120.500 -0.038 0.000 2.664 183 R HA 0.345 4.683 4.340 -0.002 0.000 0.286 183 R C 1.168 177.416 176.300 -0.087 0.000 0.967 183 R CA -0.287 55.795 56.100 -0.031 0.000 0.933 183 R CB 0.726 31.026 30.300 -0.000 0.000 1.146 183 R HN 0.674 nan 8.270 nan 0.000 0.468 184 I N 0.312 120.832 120.570 -0.082 0.000 2.163 184 I HA -0.087 4.081 4.170 -0.002 0.000 0.240 184 I C 0.721 176.789 176.117 -0.083 0.000 1.081 184 I CA 1.384 62.619 61.300 -0.108 0.000 1.353 184 I CB -0.191 37.760 38.000 -0.080 0.000 1.054 184 I HN 0.185 nan 8.210 nan 0.000 0.407 185 L N 0.098 121.290 121.223 -0.052 0.000 2.350 185 L HA 0.367 4.706 4.340 -0.002 0.000 0.260 185 L C -1.035 175.819 176.870 -0.027 0.000 1.015 185 L CA -1.095 53.722 54.840 -0.039 0.000 0.821 185 L CB 1.754 43.795 42.059 -0.029 0.000 1.370 185 L HN -0.083 nan 8.230 nan 0.000 0.416 186 D N 2.138 122.525 120.400 -0.022 0.000 2.793 186 D HA 0.274 4.913 4.640 -0.002 0.000 0.230 186 D C -0.170 176.129 176.300 -0.003 0.000 1.139 186 D CA 0.894 54.886 54.000 -0.013 0.000 0.838 186 D CB 0.394 41.188 40.800 -0.010 0.000 1.149 186 D HN 0.654 nan 8.370 nan 0.000 0.526 187 A N 2.027 124.852 122.820 0.009 0.000 2.593 187 A HA 0.669 4.988 4.320 -0.002 0.000 0.290 187 A C 0.142 177.754 177.584 0.046 0.000 1.126 187 A CA -0.798 51.252 52.037 0.022 0.000 0.695 187 A CB 1.143 20.155 19.000 0.020 0.000 1.290 187 A HN 0.354 nan 8.150 nan 0.000 0.414 191 K N 1.174 121.494 120.400 -0.132 0.000 2.218 191 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 191 K C -0.119 176.565 176.600 0.140 0.000 1.046 191 K CA 1.263 57.541 56.287 -0.014 0.000 0.933 191 K CB 0.017 32.459 32.500 -0.096 0.000 0.728 191 K HN 0.478 nan 8.250 nan 0.000 0.454 192 D N 0.059 120.713 120.400 0.423 0.000 2.414 192 D HA 0.112 4.751 4.640 -0.002 0.000 0.232 192 D C 0.981 177.351 176.300 0.117 0.000 1.070 192 D CA -0.203 53.937 54.000 0.234 0.000 0.839 192 D CB 0.958 41.862 40.800 0.173 0.000 1.079 192 D HN -0.087 nan 8.370 nan 0.000 0.521 193 L N 3.286 124.543 121.223 0.056 0.000 2.353 193 L HA -0.086 4.253 4.340 -0.002 0.000 0.220 193 L C 2.328 179.182 176.870 -0.026 0.000 1.133 193 L CA 0.551 55.403 54.840 0.021 0.000 0.798 193 L CB -0.071 41.999 42.059 0.018 0.000 0.922 193 L HN 0.287 nan 8.230 nan 0.000 0.445 194 R N 0.312 120.783 120.500 -0.047 0.000 2.057 194 R HA -0.045 4.294 4.340 -0.002 0.000 0.229 194 R C 2.114 178.337 176.300 -0.129 0.000 1.136 194 R CA 1.052 57.112 56.100 -0.066 0.000 0.952 194 R CB -0.475 29.792 30.300 -0.054 0.000 0.848 194 R HN 0.364 nan 8.270 nan 0.000 0.430 195 R N 0.696 121.045 120.500 -0.252 0.000 2.316 195 R HA 0.076 4.414 4.340 -0.002 0.000 0.202 195 R C 1.779 177.815 176.300 -0.439 0.000 1.029 195 R CA 0.699 56.520 56.100 -0.464 0.000 1.018 195 R CB -0.069 29.682 30.300 -0.915 0.000 0.888 195 R HN 0.154 nan 8.270 nan 0.000 0.471 196 A N 1.116 123.806 122.820 -0.216 0.000 2.169 196 A HA 0.015 4.333 4.320 -0.002 0.000 0.212 196 A C 0.519 178.075 177.584 -0.047 0.000 1.153 196 A CA 0.291 52.300 52.037 -0.047 0.000 0.756 196 A CB 0.118 19.141 19.000 0.039 0.000 0.813 196 A HN 0.007 nan 8.150 nan 0.000 0.471 197 R N -0.092 120.366 120.500 -0.070 0.000 2.457 197 R HA 0.514 4.852 4.340 -0.002 0.000 0.284 197 R C 0.191 176.457 176.300 -0.057 0.000 1.024 197 R CA 0.051 56.122 56.100 -0.049 0.000 1.025 197 R CB 0.087 30.363 30.300 -0.040 0.000 1.063 197 R HN 0.177 nan 8.270 nan 0.000 0.493 198 A N 1.898 124.689 122.820 -0.047 0.000 2.558 198 A HA 0.123 4.442 4.320 -0.002 0.000 0.262 198 A C 1.469 179.011 177.584 -0.071 0.000 1.049 198 A CA 0.783 52.783 52.037 -0.061 0.000 0.804 198 A CB -0.263 18.709 19.000 -0.046 0.000 0.957 198 A HN 0.872 nan 8.150 nan 0.000 0.520 199 A N 3.483 126.232 122.820 -0.119 0.000 1.902 199 A HA 0.120 4.438 4.320 -0.002 0.000 0.217 199 A C 2.173 179.711 177.584 -0.077 0.000 1.181 199 A CA 1.952 53.911 52.037 -0.129 0.000 0.623 199 A CB -0.588 18.242 19.000 -0.282 0.000 0.818 199 A HN 1.825 nan 8.150 nan 0.000 0.443 200 A N -1.259 121.473 122.820 -0.147 0.000 2.259 200 A HA 0.168 4.487 4.320 -0.002 0.000 0.208 200 A C 1.503 179.100 177.584 0.022 0.000 1.201 200 A CA 0.773 52.800 52.037 -0.018 0.000 0.824 200 A CB -0.136 18.823 19.000 -0.068 0.000 0.838 200 A HN 0.417 nan 8.150 nan 0.000 0.485 201 E N -0.610 119.592 120.200 0.002 0.000 2.465 201 E HA 0.193 4.542 4.350 -0.002 0.000 0.209 201 E C -0.263 176.346 176.600 0.015 0.000 0.951 201 E CA 0.398 56.802 56.400 0.006 0.000 0.997 201 E CB 0.656 30.350 29.700 -0.010 0.000 1.025 201 E HN 0.408 nan 8.360 nan 0.000 0.500 202 S N -0.211 115.502 115.700 0.021 0.000 2.671 202 S HA 0.499 4.968 4.470 -0.002 0.000 0.277 202 S C -0.403 174.216 174.600 0.031 0.000 1.165 202 S CA -0.688 57.524 58.200 0.020 0.000 0.822 202 S CB 1.668 64.872 63.200 0.006 0.000 1.150 202 S HN -0.020 nan 8.310 nan 0.000 0.479 203 I N 1.826 122.410 120.570 0.024 0.000 2.352 203 I HA 0.340 4.509 4.170 -0.002 0.000 0.290 203 I C -0.816 175.311 176.117 0.017 0.000 1.036 203 I CA 0.050 61.366 61.300 0.026 0.000 1.336 203 I CB 0.373 38.384 38.000 0.019 0.000 1.407 203 I HN 0.386 nan 8.210 nan 0.000 0.497 204 I N 9.165 129.746 120.570 0.019 0.000 2.390 204 I HA 0.316 4.485 4.170 -0.002 0.000 0.283 204 I C -2.323 173.794 176.117 -0.001 0.000 1.016 204 I CA -2.010 59.291 61.300 0.002 0.000 1.151 204 I CB 1.286 39.281 38.000 -0.009 0.000 1.293 204 I HN 0.234 nan 8.210 nan 0.000 0.458 205 P HA 0.201 nan 4.420 nan 0.000 0.271 205 P C -0.306 176.986 177.300 -0.012 0.000 1.218 205 P CA 0.032 63.131 63.100 -0.003 0.000 0.780 205 P CB 1.084 32.782 31.700 -0.002 0.000 0.901 206 T N -0.244 114.303 114.554 -0.011 0.000 2.739 206 T HA 0.554 4.902 4.350 -0.002 0.000 0.303 206 T C -0.888 173.805 174.700 -0.012 0.000 1.389 206 T CA -0.483 61.605 62.100 -0.019 0.000 1.001 206 T CB 0.510 69.356 68.868 -0.035 0.000 1.436 206 T HN 0.378 nan 8.240 nan 0.000 0.500 207 T N 0.181 114.728 114.554 -0.012 0.000 2.912 207 T HA 0.736 5.084 4.350 -0.002 0.000 0.280 207 T C -0.134 174.557 174.700 -0.014 0.000 0.989 207 T CA -0.729 61.366 62.100 -0.008 0.000 0.995 207 T CB 1.457 70.323 68.868 -0.004 0.000 1.077 207 T HN 0.773 nan 8.240 nan 0.000 0.531 208 T N -1.497 113.051 114.554 -0.011 0.000 2.982 208 T HA 0.581 4.930 4.350 -0.002 0.000 0.321 208 T C 0.763 175.455 174.700 -0.013 0.000 1.229 208 T CA -0.118 61.973 62.100 -0.015 0.000 1.044 208 T CB 1.248 70.111 68.868 -0.007 0.000 1.184 208 T HN 0.858 nan 8.240 nan 0.000 0.477 209 G N 1.143 109.934 108.800 -0.015 0.000 3.020 209 G HA2 0.404 4.362 3.960 -0.002 0.000 0.217 209 G HA3 0.404 4.362 3.960 -0.002 0.000 0.217 209 G C 1.632 176.519 174.900 -0.021 0.000 1.144 209 G CA 0.745 45.836 45.100 -0.015 0.000 0.760 209 G HN 1.012 nan 8.290 nan 0.000 0.548 210 A N 1.488 124.295 122.820 -0.022 0.000 1.940 210 A HA 0.016 4.335 4.320 -0.002 0.000 0.221 210 A C 2.710 180.265 177.584 -0.048 0.000 1.190 210 A CA 2.582 54.600 52.037 -0.031 0.000 0.647 210 A CB -0.675 18.311 19.000 -0.024 0.000 0.821 210 A HN 0.807 nan 8.150 nan 0.000 0.457 211 A N -0.818 121.976 122.820 -0.043 0.000 1.968 211 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 211 A C 2.039 179.590 177.584 -0.055 0.000 1.169 211 A CA 1.725 53.728 52.037 -0.055 0.000 0.638 211 A CB -0.246 18.730 19.000 -0.040 0.000 0.812 211 A HN 0.556 nan 8.150 nan 0.000 0.446 212 K N -0.100 120.276 120.400 -0.041 0.000 2.262 212 K HA 0.299 4.618 4.320 -0.002 0.000 0.200 212 K C 1.983 178.559 176.600 -0.041 0.000 1.049 212 K CA 0.771 57.035 56.287 -0.039 0.000 0.979 212 K CB -0.173 32.311 32.500 -0.027 0.000 0.773 212 K HN 0.328 nan 8.250 nan 0.000 0.474 213 A N 1.057 123.854 122.820 -0.039 0.000 2.019 213 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 213 A C 2.247 179.802 177.584 -0.050 0.000 1.164 213 A CA 1.109 53.124 52.037 -0.036 0.000 0.644 213 A CB -0.680 18.304 19.000 -0.027 0.000 0.805 213 A HN 0.075 nan 8.150 nan 0.000 0.449 214 V N -0.177 119.697 119.914 -0.068 0.000 2.392 214 V HA -0.306 3.813 4.120 -0.002 0.000 0.249 214 V C 3.022 179.065 176.094 -0.085 0.000 1.059 214 V CA 1.884 64.130 62.300 -0.090 0.000 1.051 214 V CB -1.030 30.723 31.823 -0.118 0.000 0.658 214 V HN 0.638 nan 8.190 nan 0.000 0.455 215 A N -0.416 122.360 122.820 -0.075 0.000 1.986 215 A HA -0.211 4.107 4.320 -0.002 0.000 0.220 215 A C 2.158 179.708 177.584 -0.058 0.000 1.171 215 A CA 1.860 53.855 52.037 -0.070 0.000 0.640 215 A CB -0.524 18.443 19.000 -0.055 0.000 0.811 215 A HN 0.553 nan 8.150 nan 0.000 0.451 216 L N -0.373 120.820 121.223 -0.049 0.000 2.131 216 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 216 L C 2.461 179.303 176.870 -0.046 0.000 1.092 216 L CA 1.632 56.447 54.840 -0.042 0.000 0.759 216 L CB -0.508 41.531 42.059 -0.034 0.000 0.903 216 L HN 0.496 nan 8.230 nan 0.000 0.435 217 V N -4.058 115.823 119.914 -0.055 0.000 3.471 217 V HA 0.150 4.268 4.120 -0.002 0.000 0.258 217 V C 0.930 176.987 176.094 -0.060 0.000 1.192 217 V CA 0.173 62.440 62.300 -0.056 0.000 1.116 217 V CB 0.199 31.985 31.823 -0.061 0.000 0.792 217 V HN 0.234 nan 8.190 nan 0.000 0.459 218 L N 2.005 123.182 121.223 -0.075 0.000 2.502 218 L HA 0.433 4.772 4.340 -0.002 0.000 0.249 218 L C -1.664 175.147 176.870 -0.098 0.000 1.446 218 L CA -1.173 53.614 54.840 -0.089 0.000 0.887 218 L CB 2.047 44.030 42.059 -0.126 0.000 1.126 218 L HN -0.014 nan 8.230 nan 0.000 0.509 219 P HA -0.228 nan 4.420 nan 0.000 0.220 219 P C 0.782 178.042 177.300 -0.068 0.000 1.144 219 P CA 1.329 64.395 63.100 -0.057 0.000 0.800 219 P CB 0.278 31.958 31.700 -0.033 0.000 0.772 220 E N 0.311 120.460 120.200 -0.086 0.000 2.204 220 E HA -0.121 4.227 4.350 -0.002 0.000 0.195 220 E C 1.500 177.989 176.600 -0.184 0.000 0.990 220 E CA 0.750 57.094 56.400 -0.094 0.000 0.821 220 E CB -0.801 28.861 29.700 -0.063 0.000 0.750 220 E HN 0.321 nan 8.360 nan 0.000 0.477 221 L N 0.988 122.068 121.223 -0.238 0.000 2.685 221 L HA 0.141 4.479 4.340 -0.002 0.000 0.233 221 L C 0.727 177.527 176.870 -0.117 0.000 1.173 221 L CA -0.245 54.461 54.840 -0.224 0.000 0.961 221 L CB 0.086 41.984 42.059 -0.269 0.000 1.217 221 L HN -0.036 nan 8.230 nan 0.000 0.478 222 K N 1.021 121.371 120.400 -0.083 0.000 2.412 222 K HA 0.192 4.511 4.320 -0.002 0.000 0.281 222 K C 1.186 177.763 176.600 -0.038 0.000 1.027 222 K CA 0.875 57.130 56.287 -0.053 0.000 0.989 222 K CB 0.415 32.892 32.500 -0.038 0.000 0.935 222 K HN 0.254 nan 8.250 nan 0.000 0.475 223 G N 3.610 112.390 108.800 -0.032 0.000 2.155 223 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.257 223 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.257 223 G C 0.606 175.494 174.900 -0.019 0.000 0.983 223 G CA 0.822 45.909 45.100 -0.021 0.000 0.676 223 G HN 0.766 nan 8.290 nan 0.000 0.528 224 K N -1.035 119.348 120.400 -0.029 0.000 2.276 224 K HA 0.378 4.697 4.320 -0.002 0.000 0.198 224 K C 1.117 177.706 176.600 -0.019 0.000 1.052 224 K CA 0.375 56.649 56.287 -0.021 0.000 0.984 224 K CB 0.330 32.812 32.500 -0.030 0.000 0.836 224 K HN 0.409 nan 8.250 nan 0.000 0.490 225 L N 0.725 121.928 121.223 -0.032 0.000 2.322 225 L HA 0.422 4.761 4.340 -0.002 0.000 0.269 225 L C -0.234 176.622 176.870 -0.024 0.000 1.012 225 L CA -1.031 53.791 54.840 -0.029 0.000 0.815 225 L CB 1.282 43.312 42.059 -0.049 0.000 1.295 225 L HN 0.012 nan 8.230 nan 0.000 0.438 226 N N -0.713 117.977 118.700 -0.018 0.000 3.116 226 N HA 0.748 5.487 4.740 -0.002 0.000 0.244 226 N C -1.193 174.312 175.510 -0.009 0.000 1.485 226 N CA 0.110 53.151 53.050 -0.014 0.000 0.884 226 N CB 2.729 41.211 38.487 -0.009 0.000 1.415 226 N HN 0.839 nan 8.380 nan 0.000 0.524 227 G N -0.336 108.460 108.800 -0.006 0.000 2.320 227 G HA2 0.480 4.439 3.960 -0.002 0.000 0.296 227 G HA3 0.480 4.439 3.960 -0.002 0.000 0.296 227 G C -1.343 173.558 174.900 0.001 0.000 1.306 227 G CA -0.184 44.916 45.100 -0.001 0.000 0.836 227 G HN 0.671 nan 8.290 nan 0.000 0.517 228 M N -1.433 118.171 119.600 0.007 0.000 2.907 228 M HA 0.968 5.446 4.480 -0.002 0.000 0.282 228 M C -0.536 175.775 176.300 0.017 0.000 1.259 228 M CA -0.929 54.376 55.300 0.008 0.000 0.753 228 M CB 1.766 34.370 32.600 0.006 0.000 1.744 228 M HN 1.908 nan 8.290 nan 0.000 0.434 229 A N 0.547 123.377 122.820 0.016 0.000 2.594 229 A HA 0.909 5.228 4.320 -0.002 0.000 0.291 229 A C -1.664 175.935 177.584 0.026 0.000 1.105 229 A CA -0.760 51.295 52.037 0.030 0.000 0.694 229 A CB 2.327 21.338 19.000 0.019 0.000 1.291 229 A HN 0.899 nan 8.150 nan 0.000 0.410 230 M N 1.857 121.484 119.600 0.043 0.000 2.149 230 M HA 0.352 4.831 4.480 -0.002 0.000 0.273 230 M C -0.690 175.646 176.300 0.061 0.000 0.972 230 M CA -0.244 55.079 55.300 0.037 0.000 0.984 230 M CB 1.805 34.422 32.600 0.028 0.000 1.699 230 M HN 0.662 nan 8.290 nan 0.000 0.462 231 R N 2.314 122.849 120.500 0.057 0.000 2.340 231 R HA 0.673 5.011 4.340 -0.002 0.000 0.300 231 R C -0.543 175.809 176.300 0.088 0.000 1.069 231 R CA -0.266 55.889 56.100 0.091 0.000 0.984 231 R CB 0.769 31.114 30.300 0.074 0.000 1.003 231 R HN 0.587 nan 8.270 nan 0.000 0.459 232 V N 0.434 120.407 119.914 0.097 0.000 3.126 232 V HA 0.506 4.624 4.120 -0.002 0.000 0.314 232 V C -2.395 173.781 176.094 0.136 0.000 1.138 232 V CA -2.574 59.779 62.300 0.087 0.000 1.034 232 V CB 2.205 34.055 31.823 0.044 0.000 1.075 232 V HN 0.446 nan 8.190 nan 0.000 0.442 233 P HA 0.170 nan 4.420 nan 0.000 0.249 233 P C -0.226 177.119 177.300 0.075 0.000 1.686 233 P CA 0.529 63.763 63.100 0.224 0.000 0.873 233 P CB -0.819 30.979 31.700 0.164 0.000 1.828 234 T N -3.182 111.259 114.554 -0.189 0.000 2.841 234 T HA 0.369 4.717 4.350 -0.002 0.000 0.283 234 T C -2.049 172.146 174.700 -0.841 0.000 1.000 234 T CA -2.513 59.389 62.100 -0.330 0.000 0.977 234 T CB 2.241 70.993 68.868 -0.193 0.000 0.979 234 T HN -0.138 nan 8.240 nan 0.000 0.446 235 P HA 0.038 nan 4.420 nan 0.000 0.226 235 P C 0.016 177.082 177.300 -0.391 0.000 1.153 235 P CA 0.662 63.346 63.100 -0.693 0.000 0.777 235 P CB 0.143 31.721 31.700 -0.203 0.000 0.794 236 N N -1.727 116.786 118.700 -0.312 0.000 3.127 236 N HA 0.320 5.059 4.740 -0.002 0.000 0.239 236 N C -1.862 173.526 175.510 -0.205 0.000 1.407 236 N CA -0.341 52.580 53.050 -0.215 0.000 0.891 236 N CB 1.152 39.546 38.487 -0.156 0.000 1.447 236 N HN -0.283 nan 8.380 nan 0.000 0.507 237 V N -0.055 119.731 119.914 -0.214 0.000 3.393 237 V HA -0.077 4.042 4.120 -0.002 0.000 0.487 237 V C -0.615 175.277 176.094 -0.336 0.000 0.682 237 V CA 0.313 62.489 62.300 -0.208 0.000 2.033 237 V CB -1.413 30.378 31.823 -0.055 0.000 2.477 237 V HN 0.802 nan 8.190 nan 0.000 0.503 238 S N 1.673 117.054 115.700 -0.532 0.000 2.704 238 S HA 0.923 5.392 4.470 -0.002 0.000 0.296 238 S C -0.643 173.805 174.600 -0.253 0.000 1.138 238 S CA -0.229 57.620 58.200 -0.585 0.000 0.875 238 S CB 2.503 64.995 63.200 -1.180 0.000 1.151 238 S HN 1.820 nan 8.310 nan 0.000 0.500 239 V N 1.655 121.522 119.914 -0.079 0.000 2.655 239 V HA 0.545 4.664 4.120 -0.002 0.000 0.301 239 V C -1.275 174.850 176.094 0.052 0.000 1.082 239 V CA -0.427 61.819 62.300 -0.090 0.000 0.899 239 V CB 1.585 33.059 31.823 -0.582 0.000 1.014 239 V HN 0.674 nan 8.190 nan 0.000 0.429 240 V N 5.472 125.467 119.914 0.135 0.000 2.546 240 V HA 0.442 4.561 4.120 -0.002 0.000 0.284 240 V C -0.187 175.916 176.094 0.015 0.000 1.050 240 V CA -0.146 62.222 62.300 0.114 0.000 0.981 240 V CB 1.750 33.655 31.823 0.138 0.000 0.990 240 V HN 0.944 nan 8.190 nan 0.000 0.474 241 D N 4.500 124.913 120.400 0.021 0.000 2.464 241 D HA 0.325 4.964 4.640 -0.002 0.000 0.243 241 D C -0.961 175.365 176.300 0.043 0.000 1.104 241 D CA -0.361 53.630 54.000 -0.014 0.000 0.883 241 D CB 1.298 42.077 40.800 -0.036 0.000 1.050 241 D HN 0.307 nan 8.370 nan 0.000 0.524 242 L N 4.602 125.878 121.223 0.090 0.000 2.272 242 L HA 0.483 4.822 4.340 -0.002 0.000 0.289 242 L C -1.220 175.696 176.870 0.077 0.000 1.032 242 L CA -0.562 54.357 54.840 0.133 0.000 0.810 242 L CB 1.599 43.854 42.059 0.326 0.000 1.205 242 L HN 0.129 nan 8.230 nan 0.000 0.422 243 V N 5.218 125.162 119.914 0.051 0.000 2.417 243 V HA 0.923 5.042 4.120 -0.002 0.000 0.291 243 V C -0.016 176.102 176.094 0.040 0.000 1.024 243 V CA -0.135 62.183 62.300 0.031 0.000 0.861 243 V CB 1.117 32.947 31.823 0.012 0.000 0.985 243 V HN 0.965 nan 8.190 nan 0.000 0.436 244 A N 3.892 126.738 122.820 0.042 0.000 2.587 244 A HA 0.822 5.141 4.320 -0.002 0.000 0.293 244 A C -0.929 176.676 177.584 0.036 0.000 1.087 244 A CA -0.672 51.393 52.037 0.046 0.000 0.692 244 A CB 1.729 20.773 19.000 0.074 0.000 1.291 244 A HN 0.575 nan 8.150 nan 0.000 0.407 245 E N 0.877 121.099 120.200 0.036 0.000 2.167 245 E HA 0.425 4.773 4.350 -0.002 0.000 0.284 245 E C -1.131 175.496 176.600 0.045 0.000 1.016 245 E CA -0.290 56.127 56.400 0.029 0.000 0.817 245 E CB 1.175 30.890 29.700 0.026 0.000 1.080 245 E HN 0.435 nan 8.360 nan 0.000 0.397 246 L N 2.769 124.011 121.223 0.031 0.000 2.379 246 L HA 0.168 4.507 4.340 -0.002 0.000 0.269 246 L C 1.587 178.484 176.870 0.045 0.000 1.084 246 L CA 0.284 55.153 54.840 0.049 0.000 0.802 246 L CB 0.880 42.944 42.059 0.008 0.000 1.175 246 L HN 0.546 nan 8.230 nan 0.000 0.448 247 E N 0.542 120.783 120.200 0.068 0.000 2.158 247 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 247 E C -0.271 176.356 176.600 0.045 0.000 0.982 247 E CA 0.933 57.363 56.400 0.049 0.000 0.823 247 E CB 0.300 30.025 29.700 0.042 0.000 0.766 247 E HN 0.434 nan 8.360 nan 0.000 0.468 248 K N 0.867 121.306 120.400 0.065 0.000 2.203 248 K HA 0.263 4.582 4.320 -0.002 0.000 0.251 248 K C -0.618 175.961 176.600 -0.036 0.000 0.944 248 K CA -0.521 55.794 56.287 0.046 0.000 0.829 248 K CB 2.090 34.672 32.500 0.138 0.000 1.125 248 K HN -0.112 nan 8.250 nan 0.000 0.430 249 E N 2.171 122.346 120.200 -0.042 0.000 2.289 249 E HA 0.236 4.585 4.350 -0.002 0.000 0.278 249 E C -0.747 175.774 176.600 -0.132 0.000 1.032 249 E CA -0.635 55.719 56.400 -0.076 0.000 0.854 249 E CB 0.839 30.514 29.700 -0.042 0.000 1.046 249 E HN 0.424 nan 8.360 nan 0.000 0.409 250 V N 0.585 120.378 119.914 -0.200 0.000 3.165 250 V HA 0.695 4.814 4.120 -0.002 0.000 0.309 250 V C -0.300 175.688 176.094 -0.178 0.000 1.267 250 V CA -0.611 61.528 62.300 -0.269 0.000 1.067 250 V CB 1.499 32.958 31.823 -0.607 0.000 1.082 250 V HN 0.765 nan 8.190 nan 0.000 0.451 251 T N -2.370 112.095 114.554 -0.149 0.000 2.932 251 T HA 0.609 4.958 4.350 -0.002 0.000 0.289 251 T C 0.827 175.476 174.700 -0.084 0.000 1.039 251 T CA -0.043 62.005 62.100 -0.087 0.000 1.024 251 T CB 1.566 70.407 68.868 -0.044 0.000 1.090 251 T HN 0.743 nan 8.240 nan 0.000 0.496 252 V N 1.582 121.465 119.914 -0.052 0.000 2.324 252 V HA -0.195 3.924 4.120 -0.002 0.000 0.250 252 V C 2.612 178.707 176.094 0.002 0.000 1.060 252 V CA 2.328 64.610 62.300 -0.030 0.000 1.042 252 V CB -1.066 30.747 31.823 -0.017 0.000 0.650 252 V HN 0.963 nan 8.190 nan 0.000 0.450 253 E N -0.039 120.165 120.200 0.007 0.000 2.160 253 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 253 E C 2.122 178.748 176.600 0.043 0.000 0.991 253 E CA 1.518 57.936 56.400 0.030 0.000 0.810 253 E CB -0.209 29.504 29.700 0.021 0.000 0.742 253 E HN 0.716 nan 8.360 nan 0.000 0.466 254 E N 0.174 120.391 120.200 0.028 0.000 2.051 254 E HA -0.092 4.257 4.350 -0.002 0.000 0.189 254 E C 2.170 178.872 176.600 0.171 0.000 0.979 254 E CA 0.910 57.357 56.400 0.080 0.000 0.803 254 E CB -0.027 29.698 29.700 0.042 0.000 0.761 254 E HN 0.028 nan 8.360 nan 0.000 0.451 255 V N 1.977 121.939 119.914 0.080 0.000 2.332 255 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 255 V C 1.785 177.993 176.094 0.191 0.000 1.055 255 V CA 2.026 64.425 62.300 0.166 0.000 1.038 255 V CB -0.594 31.229 31.823 0.001 0.000 0.651 255 V HN 0.300 nan 8.190 nan 0.000 0.450 256 N N -0.467 118.318 118.700 0.142 0.000 2.331 256 N HA -0.073 4.665 4.740 -0.002 0.000 0.180 256 N C 1.852 177.418 175.510 0.094 0.000 1.019 256 N CA 0.967 54.140 53.050 0.205 0.000 0.881 256 N CB -0.165 38.459 38.487 0.228 0.000 0.972 256 N HN 0.498 nan 8.380 nan 0.000 0.435 257 A N 1.094 123.949 122.820 0.058 0.000 1.897 257 A HA 0.087 4.406 4.320 -0.002 0.000 0.215 257 A C 2.295 179.861 177.584 -0.029 0.000 1.181 257 A CA 1.363 53.389 52.037 -0.019 0.000 0.620 257 A CB -0.646 18.366 19.000 0.020 0.000 0.821 257 A HN 0.313 nan 8.150 nan 0.000 0.443 258 A N 0.218 123.075 122.820 0.062 0.000 1.865 258 A HA -0.092 4.226 4.320 -0.002 0.000 0.217 258 A C 2.165 179.748 177.584 -0.001 0.000 1.191 258 A CA 1.610 53.662 52.037 0.026 0.000 0.623 258 A CB -0.792 18.247 19.000 0.064 0.000 0.826 258 A HN 0.473 nan 8.150 nan 0.000 0.444 259 L N -0.523 120.732 121.223 0.054 0.000 2.012 259 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 259 L C 2.660 179.499 176.870 -0.051 0.000 1.073 259 L CA 2.096 56.980 54.840 0.074 0.000 0.748 259 L CB -0.528 41.645 42.059 0.190 0.000 0.891 259 L HN 0.478 nan 8.230 nan 0.000 0.431 260 K N 0.429 120.621 120.400 -0.346 0.000 2.147 260 K HA -0.179 4.140 4.320 -0.002 0.000 0.205 260 K C 2.122 178.557 176.600 -0.275 0.000 1.049 260 K CA 1.270 57.160 56.287 -0.663 0.000 0.936 260 K CB -0.039 31.780 32.500 -1.135 0.000 0.722 260 K HN 0.290 nan 8.250 nan 0.000 0.446 261 A N 1.030 123.745 122.820 -0.174 0.000 1.898 261 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 261 A C 2.322 179.870 177.584 -0.061 0.000 1.181 261 A CA 1.585 53.562 52.037 -0.100 0.000 0.620 261 A CB -0.713 18.242 19.000 -0.076 0.000 0.819 261 A HN 0.452 nan 8.150 nan 0.000 0.442 262 A N -0.007 122.787 122.820 -0.043 0.000 1.902 262 A HA 0.134 4.452 4.320 -0.002 0.000 0.217 262 A C 2.473 180.057 177.584 -0.001 0.000 1.181 262 A CA 2.110 54.138 52.037 -0.015 0.000 0.623 262 A CB -0.981 18.023 19.000 0.007 0.000 0.818 262 A HN 1.068 nan 8.150 nan 0.000 0.443 263 A N -0.331 122.494 122.820 0.007 0.000 1.972 263 A HA -0.133 4.185 4.320 -0.002 0.000 0.219 263 A C 1.846 179.438 177.584 0.014 0.000 1.169 263 A CA 1.574 53.630 52.037 0.032 0.000 0.635 263 A CB -0.394 18.652 19.000 0.078 0.000 0.810 263 A HN 0.656 nan 8.150 nan 0.000 0.446 264 E N -0.929 119.262 120.200 -0.015 0.000 2.385 264 E HA 0.142 4.490 4.350 -0.002 0.000 0.194 264 E C 1.481 178.073 176.600 -0.013 0.000 1.013 264 E CA 0.269 56.660 56.400 -0.014 0.000 0.866 264 E CB 0.149 29.828 29.700 -0.033 0.000 0.832 264 E HN 0.575 nan 8.360 nan 0.000 0.500 265 G N 0.801 109.592 108.800 -0.015 0.000 3.110 265 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.207 265 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.207 265 G C 0.857 175.751 174.900 -0.009 0.000 1.841 265 G CA 0.031 45.123 45.100 -0.014 0.000 0.751 265 G HN 0.111 nan 8.290 nan 0.000 0.771 266 E N -0.115 120.077 120.200 -0.012 0.000 2.082 266 E HA -0.203 4.145 4.350 -0.002 0.000 0.215 266 E C 2.000 178.594 176.600 -0.009 0.000 1.048 266 E CA 1.415 57.808 56.400 -0.011 0.000 0.869 266 E CB -0.379 29.312 29.700 -0.015 0.000 0.773 266 E HN 0.288 nan 8.360 nan 0.000 0.466 267 L N 1.162 122.383 121.223 -0.003 0.000 2.660 267 L HA 0.056 4.395 4.340 -0.002 0.000 0.238 267 L C 0.556 177.432 176.870 0.010 0.000 1.161 267 L CA -0.309 54.533 54.840 0.003 0.000 0.937 267 L CB -0.118 41.951 42.059 0.017 0.000 1.122 267 L HN -0.024 nan 8.230 nan 0.000 0.435 268 K N 1.153 121.557 120.400 0.006 0.000 2.491 268 K HA 0.155 4.474 4.320 -0.002 0.000 0.279 268 K C 1.148 177.753 176.600 0.008 0.000 1.026 268 K CA 1.110 57.403 56.287 0.011 0.000 1.070 268 K CB 0.151 32.654 32.500 0.006 0.000 0.887 268 K HN 0.253 nan 8.250 nan 0.000 0.481 269 G N 3.355 112.164 108.800 0.015 0.000 2.217 269 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.246 269 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.246 269 G C 0.706 175.611 174.900 0.007 0.000 0.990 269 G CA 0.386 45.489 45.100 0.006 0.000 0.627 269 G HN 0.573 nan 8.290 nan 0.000 0.522 270 I N -1.025 119.555 120.570 0.016 0.000 4.033 270 I HA 0.427 4.596 4.170 -0.002 0.000 0.296 270 I C 0.485 176.632 176.117 0.050 0.000 1.210 270 I CA -0.026 61.285 61.300 0.018 0.000 1.341 270 I CB 0.505 38.501 38.000 -0.006 0.000 1.369 270 I HN 0.145 nan 8.210 nan 0.000 0.453 271 L N 1.389 122.649 121.223 0.060 0.000 2.322 271 L HA 0.832 5.170 4.340 -0.002 0.000 0.281 271 L C -0.380 176.555 176.870 0.108 0.000 1.014 271 L CA -0.436 54.463 54.840 0.097 0.000 0.815 271 L CB 1.107 43.226 42.059 0.101 0.000 1.247 271 L HN 0.085 nan 8.230 nan 0.000 0.421 272 A N 4.168 127.072 122.820 0.139 0.000 2.435 272 A HA 0.756 5.074 4.320 -0.002 0.000 0.296 272 A C -2.037 175.687 177.584 0.234 0.000 1.147 272 A CA -0.488 51.647 52.037 0.164 0.000 0.775 272 A CB 1.227 20.317 19.000 0.150 0.000 1.340 272 A HN 0.723 nan 8.150 nan 0.000 0.427 273 Y N 0.209 120.554 120.300 0.076 0.000 2.457 273 Y HA 0.630 5.179 4.550 -0.002 0.000 0.343 273 Y C -0.273 175.681 175.900 0.090 0.000 0.994 273 Y CA -0.191 57.952 58.100 0.071 0.000 1.031 273 Y CB 2.061 40.549 38.460 0.047 0.000 1.246 273 Y HN 0.867 nan 8.280 nan 0.000 0.449 274 S N 3.642 119.188 115.700 -0.258 0.000 2.549 274 S HA 0.450 4.919 4.470 -0.002 0.000 0.280 274 S C -0.725 173.713 174.600 -0.272 0.000 1.109 274 S CA -0.562 57.568 58.200 -0.117 0.000 0.905 274 S CB 1.529 64.781 63.200 0.087 0.000 1.081 274 S HN 0.871 nan 8.310 nan 0.000 0.477 275 E N 1.241 121.382 120.200 -0.099 0.000 2.660 275 E HA 0.169 4.518 4.350 -0.002 0.000 0.216 275 E C -0.548 176.048 176.600 -0.008 0.000 0.986 275 E CA -0.209 56.151 56.400 -0.067 0.000 1.037 275 E CB 0.610 30.317 29.700 0.012 0.000 1.041 275 E HN 0.574 nan 8.360 nan 0.000 0.480 276 E N 2.356 122.561 120.200 0.008 0.000 2.277 276 E HA 0.169 4.518 4.350 -0.002 0.000 0.274 276 E C -2.205 174.417 176.600 0.038 0.000 1.022 276 E CA -2.077 54.331 56.400 0.012 0.000 0.853 276 E CB 1.033 30.727 29.700 -0.010 0.000 1.086 276 E HN -0.026 nan 8.360 nan 0.000 0.397 277 P HA 0.238 nan 4.420 nan 0.000 0.241 277 P C -0.430 176.897 177.300 0.046 0.000 1.780 277 P CA 0.055 63.187 63.100 0.052 0.000 1.111 277 P CB 0.074 31.793 31.700 0.031 0.000 1.852 278 L N 2.627 123.898 121.223 0.080 0.000 2.365 278 L HA 0.643 4.982 4.340 -0.002 0.000 0.267 278 L C 0.943 177.847 176.870 0.058 0.000 1.033 278 L CA -1.227 53.612 54.840 -0.002 0.000 0.802 278 L CB 1.759 43.745 42.059 -0.122 0.000 1.267 278 L HN 0.086 nan 8.230 nan 0.000 0.457 279 V N -2.661 117.192 119.914 -0.102 0.000 3.113 279 V HA 0.419 4.537 4.120 -0.002 0.000 0.316 279 V C 0.923 176.810 176.094 -0.344 0.000 1.125 279 V CA 0.005 62.268 62.300 -0.062 0.000 1.026 279 V CB 1.442 33.265 31.823 -0.001 0.000 1.080 279 V HN 0.925 nan 8.190 nan 0.000 0.444 280 S N 0.796 116.389 115.700 -0.179 0.000 2.368 280 S HA -0.255 4.214 4.470 -0.002 0.000 0.226 280 S C 1.838 176.332 174.600 -0.178 0.000 1.044 280 S CA 1.905 59.998 58.200 -0.180 0.000 1.062 280 S CB -0.794 62.454 63.200 0.080 0.000 0.931 280 S HN 0.816 nan 8.310 nan 0.000 0.440 281 R N 1.694 122.111 120.500 -0.139 0.000 2.185 281 R HA -0.087 4.252 4.340 -0.002 0.000 0.247 281 R C 1.628 177.809 176.300 -0.199 0.000 1.159 281 R CA 1.518 57.533 56.100 -0.142 0.000 0.988 281 R CB -1.313 28.919 30.300 -0.114 0.000 0.871 281 R HN 0.601 nan 8.270 nan 0.000 0.458 282 D N -0.832 119.387 120.400 -0.301 0.000 2.264 282 D HA -0.127 4.511 4.640 -0.002 0.000 0.208 282 D C 0.920 176.830 176.300 -0.651 0.000 0.966 282 D CA 0.967 54.690 54.000 -0.462 0.000 0.864 282 D CB -0.080 40.385 40.800 -0.559 0.000 0.933 282 D HN 0.314 nan 8.370 nan 0.000 0.499 283 Y N -0.108 119.983 120.300 -0.348 0.000 2.485 283 Y HA 0.139 4.688 4.550 -0.003 0.000 0.260 283 Y C 0.475 176.297 175.900 -0.130 0.000 1.173 283 Y CA -0.619 57.324 58.100 -0.262 0.000 1.252 283 Y CB -0.166 38.089 38.460 -0.342 0.000 1.123 283 Y HN -0.223 nan 8.280 nan 0.000 0.524 284 N N 0.884 119.556 118.700 -0.047 0.000 2.402 284 N HA 0.339 5.077 4.740 -0.002 0.000 0.259 284 N C 0.850 176.391 175.510 0.052 0.000 1.167 284 N CA 1.228 54.280 53.050 0.004 0.000 0.949 284 N CB 0.090 38.536 38.487 -0.068 0.000 1.212 284 N HN 0.478 nan 8.380 nan 0.000 0.493 285 G N 1.399 110.276 108.800 0.128 0.000 2.296 285 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.188 285 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.188 285 G C 0.135 175.058 174.900 0.038 0.000 1.000 285 G CA -0.057 45.107 45.100 0.106 0.000 0.672 285 G HN 0.734 nan 8.290 nan 0.000 0.483 286 S N 1.159 116.889 115.700 0.051 0.000 2.563 286 S HA 0.380 4.848 4.470 -0.002 0.000 0.294 286 S C 1.861 176.460 174.600 -0.001 0.000 1.279 286 S CA 1.610 59.840 58.200 0.051 0.000 1.069 286 S CB 0.843 64.151 63.200 0.180 0.000 0.828 286 S HN 1.239 nan 8.310 nan 0.000 0.497 287 T N 1.912 116.406 114.554 -0.099 0.000 3.037 287 T HA 0.167 4.516 4.350 -0.002 0.000 0.251 287 T C 0.871 175.508 174.700 -0.104 0.000 1.079 287 T CA 0.384 62.324 62.100 -0.266 0.000 1.067 287 T CB -0.618 67.869 68.868 -0.634 0.000 0.948 287 T HN 0.651 nan 8.240 nan 0.000 0.496 288 V N 0.347 120.256 119.914 -0.008 0.000 3.319 288 V HA 0.469 4.587 4.120 -0.002 0.000 0.303 288 V C 1.225 177.371 176.094 0.088 0.000 1.094 288 V CA -0.192 62.131 62.300 0.039 0.000 1.106 288 V CB 0.890 32.755 31.823 0.070 0.000 1.099 288 V HN 0.238 nan 8.190 nan 0.000 0.476 289 S N 0.372 116.123 115.700 0.086 0.000 2.458 289 S HA 0.154 4.623 4.470 -0.002 0.000 0.223 289 S C 0.868 175.548 174.600 0.132 0.000 1.019 289 S CA 0.861 59.127 58.200 0.110 0.000 0.937 289 S CB 0.109 63.340 63.200 0.051 0.000 0.788 289 S HN 1.015 nan 8.310 nan 0.000 0.511 290 S N 1.074 116.851 115.700 0.129 0.000 2.668 290 S HA 0.471 4.940 4.470 -0.002 0.000 0.277 290 S C -1.295 173.395 174.600 0.149 0.000 1.170 290 S CA -0.496 57.793 58.200 0.149 0.000 0.994 290 S CB 1.411 64.707 63.200 0.160 0.000 1.051 290 S HN 0.073 nan 8.310 nan 0.000 0.484 291 T N 5.982 120.616 114.554 0.133 0.000 2.809 291 T HA 0.414 4.762 4.350 -0.002 0.000 0.296 291 T C 0.038 174.769 174.700 0.052 0.000 1.015 291 T CA -0.518 61.654 62.100 0.119 0.000 0.954 291 T CB 0.268 69.218 68.868 0.136 0.000 0.950 291 T HN 0.564 nan 8.240 nan 0.000 0.450 292 I N 3.181 123.756 120.570 0.008 0.000 2.618 292 I HA 0.065 4.233 4.170 -0.002 0.000 0.284 292 I C 0.920 176.938 176.117 -0.165 0.000 1.146 292 I CA 0.175 61.394 61.300 -0.135 0.000 1.425 292 I CB 0.319 38.271 38.000 -0.080 0.000 1.383 292 I HN 0.687 nan 8.210 nan 0.000 0.562 293 D N 6.413 126.704 120.400 -0.182 0.000 2.500 293 D HA 0.286 4.924 4.640 -0.002 0.000 0.219 293 D C 0.972 177.157 176.300 -0.192 0.000 1.137 293 D CA -0.231 53.715 54.000 -0.090 0.000 0.946 293 D CB 1.158 41.917 40.800 -0.069 0.000 1.022 293 D HN 0.673 nan 8.370 nan 0.000 0.518 294 A N 4.121 126.747 122.820 -0.323 0.000 1.986 294 A HA -0.166 4.152 4.320 -0.002 0.000 0.220 294 A C 2.211 179.724 177.584 -0.118 0.000 1.171 294 A CA 0.859 52.730 52.037 -0.277 0.000 0.640 294 A CB -0.289 18.430 19.000 -0.469 0.000 0.811 294 A HN 0.695 nan 8.150 nan 0.000 0.451 295 L N -0.495 120.675 121.223 -0.088 0.000 2.191 295 L HA -0.119 4.219 4.340 -0.002 0.000 0.212 295 L C 2.269 179.113 176.870 -0.042 0.000 1.103 295 L CA 1.346 56.163 54.840 -0.039 0.000 0.769 295 L CB -0.359 41.694 42.059 -0.011 0.000 0.908 295 L HN 0.311 nan 8.230 nan 0.000 0.438 296 S N -1.439 114.220 115.700 -0.068 0.000 2.558 296 S HA -0.004 4.465 4.470 -0.002 0.000 0.217 296 S C 0.882 175.431 174.600 -0.086 0.000 0.975 296 S CA 0.062 58.214 58.200 -0.081 0.000 0.912 296 S CB -0.087 63.038 63.200 -0.125 0.000 0.776 296 S HN 0.352 nan 8.310 nan 0.000 0.526 297 T N 3.095 117.600 114.554 -0.082 0.000 2.902 297 T HA 0.278 4.627 4.350 -0.002 0.000 0.301 297 T C -0.210 174.461 174.700 -0.048 0.000 1.012 297 T CA 0.757 62.816 62.100 -0.068 0.000 1.151 297 T CB 0.224 69.066 68.868 -0.044 0.000 0.946 297 T HN 0.204 nan 8.240 nan 0.000 0.542 298 M N 2.619 122.189 119.600 -0.050 0.000 2.631 298 M HA 0.675 5.154 4.480 -0.002 0.000 0.288 298 M C -1.358 174.916 176.300 -0.044 0.000 1.260 298 M CA -0.886 54.389 55.300 -0.041 0.000 0.842 298 M CB 2.714 35.291 32.600 -0.039 0.000 1.743 298 M HN 0.328 nan 8.290 nan 0.000 0.461 299 V N 2.180 122.069 119.914 -0.043 0.000 2.932 299 V HA 0.605 4.724 4.120 -0.002 0.000 0.307 299 V C -1.646 174.424 176.094 -0.040 0.000 1.147 299 V CA -0.647 61.623 62.300 -0.050 0.000 0.951 299 V CB 2.578 34.361 31.823 -0.067 0.000 1.031 299 V HN 0.761 nan 8.190 nan 0.000 0.426 300 I N 3.055 123.602 120.570 -0.038 0.000 2.533 300 I HA 0.477 4.646 4.170 -0.002 0.000 0.290 300 I C 0.224 176.323 176.117 -0.030 0.000 1.056 300 I CA -0.104 61.179 61.300 -0.029 0.000 1.057 300 I CB 1.588 39.575 38.000 -0.023 0.000 1.240 300 I HN 0.831 nan 8.210 nan 0.000 0.423 301 D N 4.969 125.353 120.400 -0.027 0.000 3.039 301 D HA -0.210 4.429 4.640 -0.002 0.000 0.222 301 D C 1.137 177.416 176.300 -0.034 0.000 1.179 301 D CA 1.485 55.470 54.000 -0.026 0.000 0.880 301 D CB -0.668 40.120 40.800 -0.020 0.000 1.115 301 D HN 1.202 nan 8.370 nan 0.000 0.416 302 G N -0.200 108.572 108.800 -0.046 0.000 2.205 302 G HA2 -0.413 3.545 3.960 -0.002 0.000 0.269 302 G HA3 -0.413 3.545 3.960 -0.002 0.000 0.269 302 G C 1.266 176.120 174.900 -0.077 0.000 0.977 302 G CA 1.347 46.407 45.100 -0.066 0.000 0.652 302 G HN 0.402 nan 8.290 nan 0.000 0.539 303 K N -1.113 119.254 120.400 -0.055 0.000 2.367 303 K HA 0.333 4.652 4.320 -0.002 0.000 0.198 303 K C 1.250 177.828 176.600 -0.037 0.000 1.132 303 K CA 0.343 56.603 56.287 -0.046 0.000 0.941 303 K CB 0.215 32.700 32.500 -0.025 0.000 1.052 303 K HN 0.537 nan 8.250 nan 0.000 0.507 304 M N 2.191 121.772 119.600 -0.031 0.000 2.113 304 M HA 0.221 4.700 4.480 -0.002 0.000 0.352 304 M C -0.742 175.540 176.300 -0.030 0.000 1.170 304 M CA -0.316 54.972 55.300 -0.020 0.000 1.053 304 M CB 1.239 33.831 32.600 -0.013 0.000 1.601 304 M HN -0.172 nan 8.290 nan 0.000 0.459 305 V N 5.246 125.147 119.914 -0.021 0.000 3.096 305 V HA 0.696 4.814 4.120 -0.002 0.000 0.319 305 V C -1.309 174.778 176.094 -0.011 0.000 1.103 305 V CA -0.612 61.672 62.300 -0.027 0.000 1.016 305 V CB 2.233 34.038 31.823 -0.030 0.000 1.090 305 V HN 0.951 nan 8.190 nan 0.000 0.449 306 K N 2.610 122.996 120.400 -0.023 0.000 2.535 306 K HA 0.699 5.018 4.320 -0.002 0.000 0.250 306 K C -2.353 174.208 176.600 -0.064 0.000 0.948 306 K CA -0.524 55.744 56.287 -0.031 0.000 0.796 306 K CB 2.170 34.645 32.500 -0.042 0.000 1.216 306 K HN 0.541 nan 8.250 nan 0.000 0.432 307 V N 3.879 123.741 119.914 -0.087 0.000 2.638 307 V HA 0.417 4.536 4.120 -0.002 0.000 0.306 307 V C -0.740 175.168 176.094 -0.310 0.000 1.052 307 V CA -0.922 61.241 62.300 -0.228 0.000 0.885 307 V CB 1.909 33.539 31.823 -0.321 0.000 0.999 307 V HN 0.536 nan 8.190 nan 0.000 0.424 308 V N 3.272 122.971 119.914 -0.358 0.000 2.459 308 V HA 0.727 4.846 4.120 -0.002 0.000 0.295 308 V C -0.019 175.785 176.094 -0.484 0.000 1.029 308 V CA -0.159 61.911 62.300 -0.383 0.000 0.874 308 V CB 1.900 33.508 31.823 -0.359 0.000 0.985 308 V HN 0.880 nan 8.190 nan 0.000 0.438 309 S N 3.649 119.087 115.700 -0.438 0.000 2.548 309 S HA 0.674 5.142 4.470 -0.002 0.000 0.276 309 S C -1.520 172.955 174.600 -0.209 0.000 1.129 309 S CA -0.588 57.424 58.200 -0.314 0.000 0.931 309 S CB 0.919 64.016 63.200 -0.172 0.000 1.068 309 S HN 0.549 nan 8.310 nan 0.000 0.480 310 W N 3.591 124.783 121.300 -0.181 0.000 2.448 310 W HA 0.653 5.311 4.660 -0.003 0.000 0.339 310 W C -0.661 175.882 176.519 0.039 0.000 1.124 310 W CA -0.447 56.757 57.345 -0.235 0.000 1.262 310 W CB 0.905 29.788 29.460 -0.962 0.000 1.251 310 W HN 0.657 nan 8.180 nan 0.000 0.597 311 Y N -0.443 119.933 120.300 0.127 0.000 2.376 311 Y HA 0.237 4.786 4.550 -0.002 0.000 0.321 311 Y C -1.158 174.804 175.900 0.104 0.000 1.189 311 Y CA -2.194 55.969 58.100 0.106 0.000 1.069 311 Y CB 0.282 38.804 38.460 0.103 0.000 1.292 311 Y HN 0.340 nan 8.280 nan 0.000 0.430 312 D N 4.380 124.873 120.400 0.156 0.000 2.344 312 D HA 0.020 4.658 4.640 -0.002 0.000 0.253 312 D C 0.868 177.230 176.300 0.104 0.000 1.255 312 D CA 0.311 54.358 54.000 0.078 0.000 0.894 312 D CB 0.639 41.526 40.800 0.145 0.000 1.067 312 D HN 0.842 nan 8.370 nan 0.000 0.492 313 N N 3.452 122.115 118.700 -0.061 0.000 2.272 313 N HA -0.197 4.542 4.740 -0.002 0.000 0.185 313 N C 0.750 176.366 175.510 0.177 0.000 1.014 313 N CA 1.033 54.124 53.050 0.068 0.000 0.870 313 N CB 0.114 38.548 38.487 -0.089 0.000 0.975 313 N HN 0.569 nan 8.380 nan 0.000 0.433 314 E N 0.183 120.478 120.200 0.159 0.000 2.079 314 E HA 0.025 4.373 4.350 -0.002 0.000 0.191 314 E C 1.682 178.376 176.600 0.157 0.000 0.961 314 E CA 1.013 57.519 56.400 0.175 0.000 0.823 314 E CB 0.001 29.826 29.700 0.208 0.000 0.789 314 E HN 0.316 nan 8.360 nan 0.000 0.459 315 T N 0.635 115.262 114.554 0.122 0.000 2.732 315 T HA -0.078 4.271 4.350 -0.002 0.000 0.261 315 T C 1.982 176.824 174.700 0.237 0.000 1.040 315 T CA 1.188 63.361 62.100 0.122 0.000 1.145 315 T CB -0.671 68.235 68.868 0.063 0.000 0.866 315 T HN 0.309 nan 8.240 nan 0.000 0.427 316 G N 0.092 109.012 108.800 0.200 0.000 2.446 316 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.217 316 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.217 316 G C 1.426 176.446 174.900 0.200 0.000 1.168 316 G CA 0.875 46.085 45.100 0.184 0.000 0.771 316 G HN 0.522 nan 8.290 nan 0.000 0.551 317 Y N 1.755 122.144 120.300 0.149 0.000 2.200 317 Y HA -0.081 4.468 4.550 -0.002 0.000 0.290 317 Y C 3.129 179.081 175.900 0.086 0.000 1.137 317 Y CA 1.755 59.926 58.100 0.118 0.000 1.163 317 Y CB -0.063 38.475 38.460 0.129 0.000 0.988 317 Y HN 0.224 nan 8.280 nan 0.000 0.518 318 S N -0.841 114.959 115.700 0.168 0.000 2.399 318 S HA -0.184 4.284 4.470 -0.002 0.000 0.231 318 S C 1.715 176.261 174.600 -0.090 0.000 1.022 318 S CA 1.144 59.366 58.200 0.038 0.000 0.983 318 S CB -0.442 62.776 63.200 0.030 0.000 0.803 318 S HN 0.611 nan 8.310 nan 0.000 0.480 319 H N 0.730 119.763 119.070 -0.060 0.000 2.428 319 H HA 0.128 4.683 4.556 -0.002 0.000 0.296 319 H C 2.055 177.314 175.328 -0.114 0.000 1.062 319 H CA 0.802 56.808 56.048 -0.070 0.000 1.350 319 H CB 0.161 29.899 29.762 -0.040 0.000 1.403 319 H HN 0.164 nan 8.280 nan 0.000 0.533 320 R N 0.615 121.073 120.500 -0.071 0.000 2.148 320 R HA -0.049 4.290 4.340 -0.002 0.000 0.223 320 R C 2.374 178.543 176.300 -0.219 0.000 1.088 320 R CA 0.340 56.342 56.100 -0.163 0.000 0.985 320 R CB -0.778 29.378 30.300 -0.241 0.000 0.880 320 R HN 0.172 nan 8.270 nan 0.000 0.451 321 V N 0.535 120.285 119.914 -0.273 0.000 2.343 321 V HA -0.178 3.941 4.120 -0.002 0.000 0.247 321 V C 2.523 178.533 176.094 -0.139 0.000 1.051 321 V CA 1.423 63.597 62.300 -0.210 0.000 1.036 321 V CB -0.471 31.259 31.823 -0.156 0.000 0.654 321 V HN 0.002 nan 8.190 nan 0.000 0.451 322 V N 0.249 120.083 119.914 -0.134 0.000 2.358 322 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 322 V C 2.277 178.322 176.094 -0.081 0.000 1.047 322 V CA 2.179 64.410 62.300 -0.115 0.000 1.035 322 V CB -0.666 31.067 31.823 -0.150 0.000 0.658 322 V HN 0.545 nan 8.190 nan 0.000 0.452 323 D N -0.117 120.240 120.400 -0.071 0.000 2.123 323 D HA -0.162 4.477 4.640 -0.002 0.000 0.196 323 D C 1.882 178.152 176.300 -0.050 0.000 0.992 323 D CA 1.117 55.087 54.000 -0.049 0.000 0.833 323 D CB -0.368 40.398 40.800 -0.057 0.000 0.954 323 D HN 0.323 nan 8.370 nan 0.000 0.455 324 L N 0.676 121.845 121.223 -0.091 0.000 2.093 324 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 324 L C 2.038 178.868 176.870 -0.066 0.000 1.085 324 L CA 1.508 56.294 54.840 -0.091 0.000 0.755 324 L CB -0.883 41.096 42.059 -0.133 0.000 0.904 324 L HN -0.015 nan 8.230 nan 0.000 0.435 325 A N -0.346 122.428 122.820 -0.076 0.000 1.865 325 A HA -0.159 4.159 4.320 -0.002 0.000 0.217 325 A C 2.456 180.011 177.584 -0.049 0.000 1.191 325 A CA 2.113 54.106 52.037 -0.074 0.000 0.623 325 A CB -1.238 17.713 19.000 -0.082 0.000 0.826 325 A HN 0.558 nan 8.150 nan 0.000 0.444 326 A N -1.866 120.939 122.820 -0.026 0.000 1.930 326 A HA -0.040 4.278 4.320 -0.002 0.000 0.217 326 A C 2.139 179.738 177.584 0.025 0.000 1.175 326 A CA 1.634 53.667 52.037 -0.006 0.000 0.627 326 A CB -0.780 18.220 19.000 0.000 0.000 0.815 326 A HN 0.698 nan 8.150 nan 0.000 0.443 327 Y N 0.444 120.688 120.300 -0.093 0.000 2.089 327 Y HA -0.219 4.329 4.550 -0.002 0.000 0.282 327 Y C 2.079 177.913 175.900 -0.109 0.000 1.139 327 Y CA 1.758 59.803 58.100 -0.092 0.000 1.123 327 Y CB -0.460 37.927 38.460 -0.122 0.000 0.980 327 Y HN 0.258 nan 8.280 nan 0.000 0.493 328 I N 0.022 120.505 120.570 -0.145 0.000 2.087 328 I HA -0.467 3.702 4.170 -0.002 0.000 0.240 328 I C 2.668 178.726 176.117 -0.098 0.000 1.054 328 I CA 1.579 62.708 61.300 -0.286 0.000 1.311 328 I CB -0.915 36.908 38.000 -0.294 0.000 1.024 328 I HN 0.426 nan 8.210 nan 0.000 0.402 329 A N 0.821 123.600 122.820 -0.067 0.000 1.859 329 A HA -0.351 3.968 4.320 -0.002 0.000 0.218 329 A C 2.461 180.018 177.584 -0.044 0.000 1.209 329 A CA 3.205 55.220 52.037 -0.037 0.000 0.639 329 A CB -1.396 17.584 19.000 -0.034 0.000 0.835 329 A HN 0.585 nan 8.150 nan 0.000 0.450 330 S N -0.308 115.352 115.700 -0.068 0.000 2.428 330 S HA -0.212 4.257 4.470 -0.002 0.000 0.240 330 S C 1.324 175.870 174.600 -0.089 0.000 1.036 330 S CA 1.709 59.865 58.200 -0.074 0.000 1.009 330 S CB -0.437 62.716 63.200 -0.079 0.000 0.803 330 S HN 0.486 nan 8.310 nan 0.000 0.486 331 K N 2.122 122.454 120.400 -0.113 0.000 2.546 331 K HA 0.312 4.630 4.320 -0.002 0.000 0.198 331 K C 0.932 177.523 176.600 -0.015 0.000 1.028 331 K CA 0.582 56.824 56.287 -0.074 0.000 1.150 331 K CB -0.731 31.739 32.500 -0.050 0.000 0.876 331 K HN 0.674 nan 8.250 nan 0.000 0.508 332 G N 1.050 109.844 108.800 -0.010 0.000 3.039 332 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 332 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 332 G C -1.281 173.637 174.900 0.029 0.000 1.066 332 G CA -0.884 44.218 45.100 0.002 0.000 0.774 332 G HN 0.122 nan 8.290 nan 0.000 0.591 333 L N 0.000 121.238 121.223 0.025 0.000 2.949 333 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 333 L CA 0.000 54.864 54.840 0.040 0.000 0.813 333 L CB 0.000 42.078 42.059 0.031 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502