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_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK 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 0.000 177.569 177.584 -0.025 0.000 1.274 0 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 0 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 1 V N 3.132 123.027 119.914 -0.032 0.000 2.555 1 V HA 0.385 4.505 4.120 0.000 0.000 0.286 1 V C -0.239 175.831 176.094 -0.040 0.000 1.044 1 V CA -0.145 62.134 62.300 -0.034 0.000 1.026 1 V CB 0.753 32.552 31.823 -0.041 0.000 0.981 1 V HN 0.435 nan 8.190 nan 0.000 0.480 2 K N 5.488 125.869 120.400 -0.032 0.000 2.297 2 K HA 0.480 4.801 4.320 0.000 0.000 0.286 2 K C -0.780 175.783 176.600 -0.063 0.000 1.053 2 K CA -0.306 55.963 56.287 -0.030 0.000 0.940 2 K CB 1.428 33.927 32.500 -0.003 0.000 1.019 2 K HN 0.574 nan 8.250 nan 0.000 0.475 3 V N 1.582 121.453 119.914 -0.072 0.000 2.769 3 V HA 0.616 4.736 4.120 0.000 0.000 0.312 3 V C 0.359 176.371 176.094 -0.137 0.000 1.058 3 V CA -0.864 61.360 62.300 -0.127 0.000 0.952 3 V CB 2.046 33.806 31.823 -0.106 0.000 1.019 3 V HN 0.933 nan 8.190 nan 0.000 0.445 4 G N 2.620 111.234 108.800 -0.310 0.000 2.591 4 G HA2 0.761 4.721 3.960 0.000 0.000 0.306 4 G HA3 0.761 4.721 3.960 0.000 0.000 0.306 4 G C -1.327 173.381 174.900 -0.320 0.000 1.334 4 G CA -0.549 44.331 45.100 -0.366 0.000 0.981 4 G HN 0.573 nan 8.290 nan 0.000 0.491 5 I N 1.579 122.139 120.570 -0.016 0.000 2.362 5 I HA 0.242 4.412 4.170 0.000 0.000 0.289 5 I C -0.676 175.578 176.117 0.228 0.000 0.994 5 I CA -0.892 60.462 61.300 0.089 0.000 1.158 5 I CB 2.157 40.293 38.000 0.227 0.000 1.315 5 I HN 0.315 nan 8.210 nan 0.000 0.451 6 N N 4.840 123.671 118.700 0.218 0.000 2.501 6 N HA 0.578 5.319 4.740 0.000 0.000 0.245 6 N C -0.254 175.437 175.510 0.302 0.000 0.974 6 N CA 0.029 53.292 53.050 0.355 0.000 0.941 6 N CB 1.188 39.958 38.487 0.471 0.000 1.122 6 N HN 0.848 nan 8.380 nan 0.000 0.507 7 G N 3.012 111.987 108.800 0.292 0.000 2.698 7 G HA2 -0.185 3.775 3.960 0.000 0.000 0.360 7 G HA3 -0.185 3.775 3.960 0.000 0.000 0.360 7 G C -0.704 174.373 174.900 0.295 0.000 1.005 7 G CA -0.820 44.428 45.100 0.245 0.000 1.293 7 G HN 0.469 nan 8.290 nan 0.000 0.590 8 F N 3.156 123.164 119.950 0.096 0.000 2.733 8 F HA 0.511 5.038 4.527 0.000 0.000 0.344 8 F C 1.171 177.005 175.800 0.058 0.000 1.179 8 F CA -0.066 57.975 58.000 0.070 0.000 1.316 8 F CB -0.181 38.845 39.000 0.044 0.000 1.577 8 F HN 0.532 nan 8.300 nan 0.000 0.591 9 G N 1.135 109.958 108.800 0.037 0.000 3.075 9 G HA2 0.130 4.090 3.960 0.000 0.000 0.156 9 G HA3 0.130 4.090 3.960 0.000 0.000 0.156 9 G C 1.141 176.002 174.900 -0.066 0.000 1.403 9 G CA -0.328 44.761 45.100 -0.019 0.000 1.033 9 G HN 0.105 nan 8.290 nan 0.000 0.589 10 R N -0.527 119.974 120.500 0.000 0.000 2.081 10 R HA 0.000 4.340 4.340 0.000 0.000 0.235 10 R C 2.328 178.652 176.300 0.039 0.000 1.131 10 R CA 0.804 56.919 56.100 0.025 0.000 0.960 10 R CB -0.829 29.506 30.300 0.057 0.000 0.856 10 R HN 0.367 nan 8.270 nan 0.000 0.436 11 I N -0.495 120.112 120.570 0.061 0.000 2.400 11 I HA 0.002 4.172 4.170 0.000 0.000 0.248 11 I C 2.351 178.521 176.117 0.087 0.000 1.109 11 I CA 1.098 62.461 61.300 0.105 0.000 1.425 11 I CB -1.746 36.343 38.000 0.149 0.000 1.094 11 I HN 0.157 nan 8.210 nan 0.000 0.425 12 G N 1.447 110.292 108.800 0.075 0.000 2.491 12 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 12 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 12 G C 1.870 176.773 174.900 0.005 0.000 1.180 12 G CA 0.503 45.679 45.100 0.127 0.000 0.774 12 G HN 0.309 nan 8.290 nan 0.000 0.562 13 R N -0.096 120.202 120.500 -0.337 0.000 2.090 13 R HA -0.012 4.328 4.340 0.000 0.000 0.228 13 R C 2.355 178.613 176.300 -0.069 0.000 1.110 13 R CA 0.857 56.673 56.100 -0.474 0.000 0.973 13 R CB -0.423 29.503 30.300 -0.624 0.000 0.869 13 R HN 0.279 nan 8.270 nan 0.000 0.440 14 N N 0.926 119.606 118.700 -0.034 0.000 2.188 14 N HA -0.113 4.627 4.740 0.000 0.000 0.184 14 N C 1.747 177.255 175.510 -0.003 0.000 1.018 14 N CA 0.984 54.027 53.050 -0.012 0.000 0.858 14 N CB 0.109 38.601 38.487 0.009 0.000 0.989 14 N HN -0.012 nan 8.380 nan 0.000 0.426 15 V N 0.926 120.864 119.914 0.039 0.000 2.343 15 V HA -0.204 3.917 4.120 0.000 0.000 0.247 15 V C 2.099 178.212 176.094 0.033 0.000 1.051 15 V CA 1.446 63.752 62.300 0.009 0.000 1.036 15 V CB -0.753 31.108 31.823 0.062 0.000 0.654 15 V HN 0.236 nan 8.190 nan 0.000 0.451 16 F N 1.315 121.278 119.950 0.023 0.000 2.095 16 F HA -0.213 4.314 4.527 0.000 0.000 0.298 16 F C 2.587 178.388 175.800 0.000 0.000 1.104 16 F CA 1.852 59.900 58.000 0.079 0.000 1.232 16 F CB -0.264 38.892 39.000 0.259 0.000 0.987 16 F HN -0.023 nan 8.300 nan 0.000 0.475 17 R N 0.121 120.720 120.500 0.166 0.000 2.096 17 R HA -0.115 4.225 4.340 0.000 0.000 0.235 17 R C 2.450 178.666 176.300 -0.141 0.000 1.127 17 R CA 1.148 57.267 56.100 0.032 0.000 0.968 17 R CB -0.870 29.468 30.300 0.064 0.000 0.861 17 R HN 0.419 nan 8.270 nan 0.000 0.440 18 A N 1.356 124.021 122.820 -0.258 0.000 1.898 18 A HA -0.084 4.236 4.320 0.000 0.000 0.216 18 A C 2.388 179.792 177.584 -0.300 0.000 1.181 18 A CA 1.564 53.311 52.037 -0.484 0.000 0.620 18 A CB -0.569 17.888 19.000 -0.904 0.000 0.819 18 A HN 0.379 nan 8.150 nan 0.000 0.442 19 A N -0.081 122.576 122.820 -0.272 0.000 1.978 19 A HA -0.083 4.237 4.320 0.000 0.000 0.220 19 A C 2.073 179.509 177.584 -0.248 0.000 1.170 19 A CA 1.464 53.354 52.037 -0.245 0.000 0.636 19 A CB -0.660 18.183 19.000 -0.262 0.000 0.810 19 A HN 0.497 nan 8.150 nan 0.000 0.448 20 L N -1.001 120.042 121.223 -0.301 0.000 2.187 20 L HA -0.215 4.125 4.340 0.000 0.000 0.213 20 L C 2.173 178.966 176.870 -0.128 0.000 1.100 20 L CA 1.640 56.341 54.840 -0.232 0.000 0.765 20 L CB -0.386 41.553 42.059 -0.200 0.000 0.904 20 L HN 0.413 nan 8.230 nan 0.000 0.437 21 K N -0.862 119.475 120.400 -0.105 0.000 2.400 21 K HA 0.016 4.336 4.320 0.000 0.000 0.194 21 K C 0.629 177.199 176.600 -0.049 0.000 1.033 21 K CA 0.005 56.261 56.287 -0.053 0.000 1.021 21 K CB 0.065 32.559 32.500 -0.010 0.000 0.808 21 K HN 0.087 nan 8.250 nan 0.000 0.505 22 N N 1.569 120.225 118.700 -0.074 0.000 2.511 22 N HA 0.107 4.847 4.740 0.000 0.000 0.249 22 N C -2.097 173.376 175.510 -0.062 0.000 0.971 22 N CA -2.010 51.005 53.050 -0.059 0.000 0.938 22 N CB 1.427 39.876 38.487 -0.063 0.000 1.131 22 N HN -0.133 nan 8.380 nan 0.000 0.505 23 P HA -0.044 nan 4.420 nan 0.000 0.228 23 P C 0.092 177.368 177.300 -0.040 0.000 1.151 23 P CA 0.818 63.892 63.100 -0.042 0.000 0.770 23 P CB 0.641 32.323 31.700 -0.029 0.000 0.786 24 D N 0.341 120.717 120.400 -0.040 0.000 2.289 24 D HA 0.050 4.690 4.640 0.000 0.000 0.207 24 D C 1.306 177.578 176.300 -0.045 0.000 0.966 24 D CA 0.511 54.489 54.000 -0.037 0.000 0.868 24 D CB 0.379 41.161 40.800 -0.031 0.000 0.943 24 D HN 0.390 nan 8.370 nan 0.000 0.514 25 I N -1.160 119.374 120.570 -0.059 0.000 2.474 25 I HA 0.567 4.737 4.170 0.000 0.000 0.294 25 I C -0.947 175.122 176.117 -0.079 0.000 1.005 25 I CA -0.914 60.345 61.300 -0.069 0.000 1.113 25 I CB 2.502 40.454 38.000 -0.080 0.000 1.289 25 I HN -0.413 nan 8.210 nan 0.000 0.436 26 E N 5.100 125.259 120.200 -0.067 0.000 2.182 26 E HA 0.416 4.766 4.350 0.000 0.000 0.258 26 E C -1.519 175.051 176.600 -0.051 0.000 0.879 26 E CA -0.648 55.714 56.400 -0.063 0.000 0.754 26 E CB 1.903 31.581 29.700 -0.038 0.000 1.162 26 E HN 0.593 nan 8.360 nan 0.000 0.419 27 V N 6.210 126.086 119.914 -0.063 0.000 2.405 27 V HA 0.073 4.193 4.120 0.000 0.000 0.264 27 V C 1.063 177.191 176.094 0.056 0.000 1.048 27 V CA 0.118 62.417 62.300 -0.001 0.000 0.966 27 V CB 0.790 32.632 31.823 0.032 0.000 1.015 27 V HN 0.724 nan 8.190 nan 0.000 0.477 28 V N 2.042 121.991 119.914 0.059 0.000 3.643 28 V HA 0.756 4.876 4.120 0.000 0.000 0.280 28 V C 0.596 176.749 176.094 0.099 0.000 1.351 28 V CA 0.562 62.907 62.300 0.076 0.000 1.073 28 V CB 0.023 31.883 31.823 0.062 0.000 0.863 28 V HN 0.838 nan 8.190 nan 0.000 0.436 29 A N 0.494 123.390 122.820 0.127 0.000 2.577 29 A HA 0.790 5.111 4.320 0.000 0.000 0.297 29 A C -0.924 176.752 177.584 0.153 0.000 1.060 29 A CA 0.042 52.169 52.037 0.150 0.000 0.697 29 A CB 1.895 21.057 19.000 0.269 0.000 1.281 29 A HN 1.369 nan 8.150 nan 0.000 0.402 30 V N -0.358 119.563 119.914 0.011 0.000 2.914 30 V HA 0.951 5.071 4.120 0.000 0.000 0.314 30 V C -0.749 175.344 176.094 -0.001 0.000 1.084 30 V CA -0.900 61.357 62.300 -0.071 0.000 0.963 30 V CB 1.942 33.379 31.823 -0.644 0.000 1.025 30 V HN 1.101 nan 8.190 nan 0.000 0.432 31 N N 1.119 119.884 118.700 0.108 0.000 2.225 31 N HA 0.715 5.455 4.740 0.000 0.000 0.298 31 N C -1.038 174.558 175.510 0.144 0.000 1.076 31 N CA -0.125 52.988 53.050 0.104 0.000 0.792 31 N CB 2.755 41.328 38.487 0.144 0.000 1.498 31 N HN 1.109 nan 8.380 nan 0.000 0.474 32 D N 0.667 121.134 120.400 0.110 0.000 3.557 32 D HA 0.439 5.080 4.640 0.000 0.000 0.331 32 D C -0.979 175.380 176.300 0.098 0.000 1.442 32 D CA -0.445 53.636 54.000 0.135 0.000 0.971 32 D CB 0.651 41.546 40.800 0.158 0.000 1.423 32 D HN 0.362 nan 8.370 nan 0.000 0.604 33 L N 0.653 121.929 121.223 0.088 0.000 3.255 33 L HA 0.438 4.778 4.340 0.000 0.000 0.293 33 L C 0.029 176.932 176.870 0.054 0.000 1.302 33 L CA -0.098 54.781 54.840 0.065 0.000 0.977 33 L CB 1.103 43.199 42.059 0.061 0.000 1.390 33 L HN 0.248 nan 8.230 nan 0.000 0.588 37 A N 0.686 123.518 122.820 0.020 0.000 1.908 37 A HA -0.246 4.074 4.320 0.000 0.000 0.218 37 A C 1.642 179.251 177.584 0.042 0.000 1.181 37 A CA 2.203 54.251 52.037 0.018 0.000 0.627 37 A CB -1.362 17.641 19.000 0.005 0.000 0.818 37 A HN 0.659 nan 8.150 nan 0.000 0.445 38 N N -0.850 117.876 118.700 0.043 0.000 2.036 38 N HA -0.156 4.584 4.740 0.000 0.000 0.195 38 N C 1.721 177.286 175.510 0.092 0.000 1.037 38 N CA 1.984 55.067 53.050 0.056 0.000 0.855 38 N CB -0.331 38.177 38.487 0.034 0.000 1.033 38 N HN 0.500 nan 8.380 nan 0.000 0.423 39 T N 1.484 116.089 114.554 0.085 0.000 2.777 39 T HA -0.034 4.316 4.350 0.000 0.000 0.266 39 T C 1.974 176.768 174.700 0.157 0.000 1.040 39 T CA 0.716 62.887 62.100 0.118 0.000 1.141 39 T CB -0.240 68.680 68.868 0.088 0.000 0.868 39 T HN 0.156 nan 8.240 nan 0.000 0.444 40 L N 0.721 122.029 121.223 0.141 0.000 2.131 40 L HA -0.053 4.287 4.340 0.000 0.000 0.210 40 L C 3.044 180.018 176.870 0.174 0.000 1.092 40 L CA 1.102 56.060 54.840 0.196 0.000 0.759 40 L CB -0.717 41.463 42.059 0.201 0.000 0.903 40 L HN 0.263 nan 8.230 nan 0.000 0.435 41 A N -0.544 122.352 122.820 0.126 0.000 1.930 41 A HA -0.274 4.046 4.320 0.000 0.000 0.217 41 A C 2.098 179.749 177.584 0.112 0.000 1.175 41 A CA 1.742 53.835 52.037 0.093 0.000 0.627 41 A CB -0.722 18.325 19.000 0.078 0.000 0.815 41 A HN 0.484 nan 8.150 nan 0.000 0.443 42 H N -0.284 118.835 119.070 0.082 0.000 2.389 42 H HA 0.089 4.645 4.556 0.000 0.000 0.299 42 H C 1.680 177.091 175.328 0.137 0.000 1.081 42 H CA 1.667 57.795 56.048 0.133 0.000 1.345 42 H CB -0.169 29.668 29.762 0.124 0.000 1.393 42 H HN 0.367 nan 8.280 nan 0.000 0.520 43 L N -0.681 120.581 121.223 0.065 0.000 2.109 43 L HA -0.096 4.244 4.340 0.000 0.000 0.207 43 L C 2.225 179.049 176.870 -0.077 0.000 1.086 43 L CA 0.651 55.486 54.840 -0.009 0.000 0.760 43 L CB -0.277 41.803 42.059 0.035 0.000 0.910 43 L HN 0.291 nan 8.230 nan 0.000 0.437 44 L N 0.003 121.183 121.223 -0.072 0.000 2.141 44 L HA -0.176 4.164 4.340 0.000 0.000 0.209 44 L C 2.439 179.226 176.870 -0.138 0.000 1.094 44 L CA 1.714 56.480 54.840 -0.123 0.000 0.763 44 L CB -0.482 41.520 42.059 -0.094 0.000 0.908 44 L HN 0.102 nan 8.230 nan 0.000 0.437 45 K N -1.638 118.646 120.400 -0.193 0.000 2.076 45 K HA -0.083 4.237 4.320 0.000 0.000 0.204 45 K C -0.429 175.816 176.600 -0.592 0.000 1.051 45 K CA 0.791 56.837 56.287 -0.402 0.000 0.949 45 K CB 0.096 32.299 32.500 -0.495 0.000 0.726 45 K HN 0.221 nan 8.250 nan 0.000 0.443 46 Y N 0.659 120.851 120.300 -0.180 0.000 2.338 46 Y HA 0.255 4.805 4.550 0.000 0.000 0.328 46 Y C -0.801 175.025 175.900 -0.123 0.000 0.965 46 Y CA -1.368 56.637 58.100 -0.159 0.000 1.208 46 Y CB 1.458 39.774 38.460 -0.239 0.000 1.132 46 Y HN -0.072 nan 8.280 nan 0.000 0.469 47 D N 1.437 121.875 120.400 0.064 0.000 2.391 47 D HA 0.208 4.848 4.640 0.000 0.000 0.245 47 D C 0.277 176.591 176.300 0.024 0.000 1.069 47 D CA -0.077 53.945 54.000 0.038 0.000 0.831 47 D CB 2.006 42.841 40.800 0.058 0.000 1.204 47 D HN 0.535 nan 8.370 nan 0.000 0.503 48 S N 1.859 117.560 115.700 0.002 0.000 2.399 48 S HA -0.090 4.380 4.470 0.000 0.000 0.231 48 S C 1.845 176.400 174.600 -0.075 0.000 1.022 48 S CA 0.606 58.795 58.200 -0.017 0.000 0.983 48 S CB 0.331 63.528 63.200 -0.004 0.000 0.803 48 S HN 0.468 nan 8.310 nan 0.000 0.480 49 V N 0.362 120.180 119.914 -0.159 0.000 2.492 49 V HA 0.040 4.160 4.120 0.000 0.000 0.241 49 V C 1.403 177.234 176.094 -0.438 0.000 1.041 49 V CA 0.939 63.026 62.300 -0.355 0.000 1.057 49 V CB -0.369 31.113 31.823 -0.568 0.000 0.711 49 V HN 0.504 nan 8.190 nan 0.000 0.468 50 H N 0.014 119.080 119.070 -0.006 0.000 2.594 50 H HA 0.470 5.026 4.556 0.000 0.000 0.279 50 H C 1.222 176.549 175.328 -0.001 0.000 1.042 50 H CA 0.777 56.822 56.048 -0.004 0.000 1.177 50 H CB 0.389 30.152 29.762 0.003 0.000 1.524 50 H HN 0.472 nan 8.280 nan 0.000 0.537 51 G N 1.740 110.580 108.800 0.067 0.000 2.681 51 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 51 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 51 G C -0.392 174.540 174.900 0.053 0.000 1.353 51 G CA -0.831 44.305 45.100 0.059 0.000 0.872 51 G HN 0.334 nan 8.290 nan 0.000 0.557 52 R N -0.606 119.919 120.500 0.041 0.000 2.491 52 R HA 0.378 4.718 4.340 0.000 0.000 0.283 52 R C 0.492 176.754 176.300 -0.063 0.000 1.072 52 R CA -0.659 55.416 56.100 -0.041 0.000 1.048 52 R CB 0.847 31.136 30.300 -0.018 0.000 0.983 52 R HN 0.566 nan 8.270 nan 0.000 0.450 53 L N 2.416 123.565 121.223 -0.124 0.000 2.455 53 L HA -0.022 4.319 4.340 0.000 0.000 0.272 53 L C 0.093 176.933 176.870 -0.050 0.000 1.174 53 L CA 0.486 55.288 54.840 -0.064 0.000 0.869 53 L CB 0.455 42.471 42.059 -0.071 0.000 1.130 53 L HN 0.485 nan 8.230 nan 0.000 0.474 54 D N 4.633 125.027 120.400 -0.010 0.000 2.619 54 D HA 0.574 5.214 4.640 0.000 0.000 0.224 54 D C -0.665 175.639 176.300 0.006 0.000 1.133 54 D CA 0.559 54.557 54.000 -0.004 0.000 1.017 54 D CB -0.149 40.654 40.800 0.005 0.000 1.077 54 D HN 0.770 nan 8.370 nan 0.000 0.503 55 A N 1.727 124.547 122.820 0.000 0.000 2.567 55 A HA 0.485 4.805 4.320 0.000 0.000 0.291 55 A C -1.030 176.557 177.584 0.006 0.000 1.048 55 A CA -0.929 51.118 52.037 0.017 0.000 0.661 55 A CB 0.848 19.879 19.000 0.051 0.000 1.288 55 A HN 0.192 nan 8.150 nan 0.000 0.424 56 E N 0.137 120.348 120.200 0.017 0.000 2.289 56 E HA 0.531 4.881 4.350 0.000 0.000 0.278 56 E C -1.016 175.596 176.600 0.020 0.000 1.032 56 E CA 0.203 56.611 56.400 0.013 0.000 0.854 56 E CB 1.026 30.738 29.700 0.020 0.000 1.046 56 E HN 0.612 nan 8.360 nan 0.000 0.409 57 V N 4.391 124.309 119.914 0.006 0.000 2.588 57 V HA 0.673 4.793 4.120 0.000 0.000 0.304 57 V C -0.408 175.699 176.094 0.021 0.000 1.042 57 V CA -0.305 62.002 62.300 0.011 0.000 0.877 57 V CB 1.561 33.372 31.823 -0.019 0.000 0.996 57 V HN 0.859 nan 8.190 nan 0.000 0.425 58 S N 3.288 119.005 115.700 0.028 0.000 2.688 58 S HA 0.841 5.312 4.470 0.000 0.000 0.275 58 S C -1.396 173.222 174.600 0.031 0.000 1.175 58 S CA -0.783 57.437 58.200 0.033 0.000 0.818 58 S CB 2.057 65.276 63.200 0.031 0.000 1.157 58 S HN 0.454 nan 8.310 nan 0.000 0.482 59 V N 2.262 122.195 119.914 0.031 0.000 2.540 59 V HA 0.633 4.753 4.120 0.000 0.000 0.302 59 V C -0.847 175.259 176.094 0.020 0.000 1.035 59 V CA -0.646 61.669 62.300 0.025 0.000 0.873 59 V CB 1.584 33.424 31.823 0.029 0.000 0.992 59 V HN 0.915 nan 8.190 nan 0.000 0.428 60 N N 3.103 121.812 118.700 0.016 0.000 2.491 60 N HA 0.509 5.249 4.740 0.000 0.000 0.274 60 N C 0.529 176.044 175.510 0.009 0.000 1.023 60 N CA 0.930 53.989 53.050 0.014 0.000 0.902 60 N CB 1.942 40.438 38.487 0.015 0.000 1.267 60 N HN 0.946 nan 8.380 nan 0.000 0.503 61 G N 4.221 113.026 108.800 0.009 0.000 2.889 61 G HA2 -0.345 3.615 3.960 0.000 0.000 0.308 61 G HA3 -0.345 3.615 3.960 0.000 0.000 0.308 61 G C 0.330 175.232 174.900 0.004 0.000 1.248 61 G CA 0.408 45.511 45.100 0.005 0.000 0.982 61 G HN 0.619 nan 8.290 nan 0.000 0.571 62 N N 2.174 120.875 118.700 0.000 0.000 2.305 62 N HA 0.171 4.911 4.740 0.000 0.000 0.248 62 N C -0.033 175.472 175.510 -0.008 0.000 1.290 62 N CA 0.337 53.385 53.050 -0.003 0.000 0.873 62 N CB -0.047 38.435 38.487 -0.007 0.000 1.261 62 N HN 0.722 nan 8.380 nan 0.000 0.504 63 N N -0.621 118.076 118.700 -0.005 0.000 2.577 63 N HA 0.486 5.226 4.740 0.000 0.000 0.285 63 N C -0.914 174.592 175.510 -0.008 0.000 1.309 63 N CA -0.674 52.369 53.050 -0.011 0.000 0.798 63 N CB 2.063 40.547 38.487 -0.005 0.000 1.463 63 N HN -0.101 nan 8.380 nan 0.000 0.518 64 L N 0.866 122.078 121.223 -0.019 0.000 2.375 64 L HA 0.657 4.997 4.340 0.000 0.000 0.268 64 L C -0.722 176.156 176.870 0.013 0.000 1.058 64 L CA -0.909 53.923 54.840 -0.013 0.000 0.803 64 L CB 1.476 43.502 42.059 -0.055 0.000 1.212 64 L HN 0.190 nan 8.230 nan 0.000 0.451 65 V N 2.203 122.133 119.914 0.027 0.000 2.524 65 V HA 0.330 4.450 4.120 0.000 0.000 0.297 65 V C -0.500 175.631 176.094 0.061 0.000 1.035 65 V CA -0.548 61.779 62.300 0.044 0.000 0.867 65 V CB 2.046 33.890 31.823 0.035 0.000 1.004 65 V HN 0.398 nan 8.190 nan 0.000 0.426 66 V N 4.813 124.788 119.914 0.102 0.000 2.350 66 V HA 0.477 4.597 4.120 0.000 0.000 0.285 66 V C 0.452 176.608 176.094 0.103 0.000 1.014 66 V CA -0.754 61.627 62.300 0.135 0.000 0.831 66 V CB 1.302 33.300 31.823 0.292 0.000 1.000 66 V HN 0.962 nan 8.190 nan 0.000 0.433 67 N N 4.326 123.068 118.700 0.070 0.000 2.714 67 N HA -0.229 4.511 4.740 0.000 0.000 0.252 67 N C 1.290 176.824 175.510 0.041 0.000 1.014 67 N CA 1.617 54.696 53.050 0.048 0.000 0.735 67 N CB -0.989 37.524 38.487 0.043 0.000 0.924 67 N HN 1.462 nan 8.380 nan 0.000 0.540 68 G N -1.701 107.124 108.800 0.041 0.000 2.267 68 G HA2 -0.365 3.596 3.960 0.000 0.000 0.257 68 G HA3 -0.365 3.596 3.960 0.000 0.000 0.257 68 G C 0.060 174.983 174.900 0.037 0.000 0.998 68 G CA 0.769 45.889 45.100 0.033 0.000 0.620 68 G HN 0.391 nan 8.290 nan 0.000 0.529 69 K N 1.462 121.891 120.400 0.049 0.000 2.276 69 K HA 0.387 4.707 4.320 0.000 0.000 0.283 69 K C 0.142 176.781 176.600 0.065 0.000 1.044 69 K CA -0.319 56.000 56.287 0.052 0.000 0.944 69 K CB 1.649 34.183 32.500 0.057 0.000 1.012 69 K HN 0.561 nan 8.250 nan 0.000 0.472 70 E N 3.187 123.417 120.200 0.051 0.000 2.227 70 E HA 0.209 4.559 4.350 0.000 0.000 0.282 70 E C -0.650 175.983 176.600 0.056 0.000 1.015 70 E CA -0.580 55.848 56.400 0.047 0.000 0.823 70 E CB 0.658 30.377 29.700 0.031 0.000 1.081 70 E HN 0.281 nan 8.360 nan 0.000 0.396 71 I N 5.816 126.416 120.570 0.051 0.000 2.389 71 I HA 0.277 4.447 4.170 0.000 0.000 0.288 71 I C 0.202 176.320 176.117 0.001 0.000 0.999 71 I CA -0.729 60.599 61.300 0.046 0.000 1.129 71 I CB 1.038 39.071 38.000 0.054 0.000 1.288 71 I HN 0.609 nan 8.210 nan 0.000 0.444 72 I N 5.851 126.429 120.570 0.013 0.000 2.648 72 I HA 0.079 4.249 4.170 0.000 0.000 0.284 72 I C 0.060 176.156 176.117 -0.036 0.000 1.153 72 I CA -0.029 61.270 61.300 -0.002 0.000 1.426 72 I CB 0.853 38.865 38.000 0.019 0.000 1.381 72 I HN 0.187 nan 8.210 nan 0.000 0.571 73 V N 7.460 127.345 119.914 -0.048 0.000 2.384 73 V HA 0.330 4.450 4.120 0.000 0.000 0.287 73 V C 0.033 176.095 176.094 -0.053 0.000 1.020 73 V CA -0.689 61.570 62.300 -0.069 0.000 0.850 73 V CB 1.450 33.234 31.823 -0.064 0.000 0.987 73 V HN 0.667 nan 8.190 nan 0.000 0.436 74 K N 2.825 123.191 120.400 -0.057 0.000 2.221 74 K HA 0.879 5.199 4.320 0.000 0.000 0.243 74 K C -0.228 176.353 176.600 -0.032 0.000 0.968 74 K CA -0.632 55.615 56.287 -0.066 0.000 0.846 74 K CB 2.250 34.672 32.500 -0.131 0.000 1.141 74 K HN 0.679 nan 8.250 nan 0.000 0.434 75 A N 2.135 124.938 122.820 -0.028 0.000 3.365 75 A HA 0.175 4.495 4.320 0.000 0.000 0.258 75 A C -1.033 176.551 177.584 -0.000 0.000 0.964 75 A CA -0.524 51.515 52.037 0.002 0.000 0.988 75 A CB 0.321 19.324 19.000 0.006 0.000 1.193 75 A HN 0.479 nan 8.150 nan 0.000 0.508 76 E N 0.678 120.872 120.200 -0.009 0.000 2.109 76 E HA 0.210 4.560 4.350 0.000 0.000 0.278 76 E C 0.823 177.447 176.600 0.041 0.000 0.954 76 E CA -0.474 55.917 56.400 -0.014 0.000 0.779 76 E CB 1.682 31.336 29.700 -0.077 0.000 1.093 76 E HN 0.610 nan 8.360 nan 0.000 0.401 77 R N 2.298 122.830 120.500 0.054 0.000 2.092 77 R HA -0.084 4.256 4.340 0.000 0.000 0.231 77 R C 0.254 176.636 176.300 0.136 0.000 1.119 77 R CA 0.871 57.037 56.100 0.111 0.000 0.970 77 R CB 0.358 30.709 30.300 0.085 0.000 0.864 77 R HN 0.319 nan 8.270 nan 0.000 0.440 78 D N 0.124 120.546 120.400 0.036 0.000 2.347 78 D HA 0.105 4.745 4.640 0.000 0.000 0.235 78 D C -1.898 174.324 176.300 -0.131 0.000 1.149 78 D CA -2.304 51.670 54.000 -0.043 0.000 0.850 78 D CB 1.858 42.627 40.800 -0.051 0.000 1.061 78 D HN 0.008 nan 8.370 nan 0.000 0.487 79 P HA -0.174 nan 4.420 nan 0.000 0.217 79 P C 1.139 178.278 177.300 -0.268 0.000 1.148 79 P CA 1.047 63.938 63.100 -0.348 0.000 0.828 79 P CB 0.097 31.308 31.700 -0.815 0.000 0.783 80 E N 0.037 120.097 120.200 -0.233 0.000 2.267 80 E HA -0.201 4.149 4.350 0.000 0.000 0.197 80 E C 0.725 177.245 176.600 -0.132 0.000 0.998 80 E CA 1.202 57.509 56.400 -0.154 0.000 0.830 80 E CB -1.147 28.480 29.700 -0.122 0.000 0.751 80 E HN 0.431 nan 8.360 nan 0.000 0.491 81 N N 0.386 118.997 118.700 -0.148 0.000 2.276 81 N HA 0.174 4.914 4.740 0.000 0.000 0.212 81 N C 1.090 176.468 175.510 -0.221 0.000 1.127 81 N CA -0.249 52.714 53.050 -0.145 0.000 0.834 81 N CB 0.314 38.736 38.487 -0.110 0.000 1.014 81 N HN 0.121 nan 8.380 nan 0.000 0.491 82 L N 0.670 121.694 121.223 -0.331 0.000 2.395 82 L HA 0.147 4.487 4.340 0.000 0.000 0.218 82 L C 1.042 177.539 176.870 -0.621 0.000 1.130 82 L CA -0.117 54.340 54.840 -0.638 0.000 0.826 82 L CB -0.254 41.145 42.059 -1.100 0.000 0.941 82 L HN 0.138 nan 8.230 nan 0.000 0.451 83 A N -0.480 122.145 122.820 -0.326 0.000 2.511 83 A HA -0.244 4.076 4.320 0.000 0.000 0.297 83 A C 0.889 178.429 177.584 -0.073 0.000 1.476 83 A CA 0.966 52.912 52.037 -0.150 0.000 0.757 83 A CB -2.250 16.680 19.000 -0.116 0.000 1.072 83 A HN 0.662 nan 8.150 nan 0.000 0.413 84 W N -0.642 120.676 121.300 0.031 0.000 2.342 84 W HA -0.000 4.660 4.660 0.000 0.000 0.297 84 W C 2.283 178.812 176.519 0.016 0.000 1.213 84 W CA 1.042 58.405 57.345 0.029 0.000 1.251 84 W CB -0.427 29.059 29.460 0.043 0.000 1.136 84 W HN 0.678 nan 8.180 nan 0.000 0.526 85 G N 0.239 109.184 108.800 0.242 0.000 2.446 85 G HA2 -0.335 3.625 3.960 0.000 0.000 0.217 85 G HA3 -0.335 3.625 3.960 0.000 0.000 0.217 85 G C 1.413 176.369 174.900 0.094 0.000 1.168 85 G CA 1.247 46.429 45.100 0.137 0.000 0.771 85 G HN 0.236 nan 8.290 nan 0.000 0.551 86 E N 0.927 121.169 120.200 0.070 0.000 2.171 86 E HA -0.172 4.179 4.350 0.000 0.000 0.197 86 E C 2.324 178.954 176.600 0.049 0.000 0.997 86 E CA 1.321 57.746 56.400 0.040 0.000 0.810 86 E CB -0.202 29.505 29.700 0.012 0.000 0.738 86 E HN 0.701 nan 8.360 nan 0.000 0.467 87 I N -4.284 116.335 120.570 0.080 0.000 3.976 87 I HA 0.404 4.574 4.170 0.000 0.000 0.337 87 I C 1.102 177.273 176.117 0.091 0.000 1.359 87 I CA 0.349 61.698 61.300 0.082 0.000 1.098 87 I CB 0.450 38.507 38.000 0.096 0.000 1.027 87 I HN 0.061 nan 8.210 nan 0.000 0.394 88 G N 1.843 110.699 108.800 0.092 0.000 2.160 88 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 88 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 88 G C 0.064 175.006 174.900 0.070 0.000 1.022 88 G CA 0.126 45.269 45.100 0.070 0.000 0.741 88 G HN 0.291 nan 8.290 nan 0.000 0.508 89 V N 0.933 120.917 119.914 0.116 0.000 2.455 89 V HA 0.262 4.382 4.120 0.000 0.000 0.273 89 V C 1.019 177.102 176.094 -0.018 0.000 1.045 89 V CA 0.356 62.684 62.300 0.047 0.000 0.976 89 V CB 1.396 33.278 31.823 0.097 0.000 0.993 89 V HN 0.313 nan 8.190 nan 0.000 0.475 90 D N 3.694 124.058 120.400 -0.060 0.000 2.323 90 D HA 0.229 4.869 4.640 0.000 0.000 0.218 90 D C 0.479 176.712 176.300 -0.112 0.000 0.973 90 D CA 0.941 54.907 54.000 -0.057 0.000 0.890 90 D CB 0.690 41.471 40.800 -0.032 0.000 1.011 90 D HN 0.409 nan 8.370 nan 0.000 0.499 91 I N 1.350 121.820 120.570 -0.166 0.000 2.433 91 I HA 0.240 4.410 4.170 0.000 0.000 0.292 91 I C -0.708 175.198 176.117 -0.353 0.000 1.001 91 I CA -0.729 60.450 61.300 -0.200 0.000 1.119 91 I CB 2.791 40.708 38.000 -0.139 0.000 1.289 91 I HN -0.386 nan 8.210 nan 0.000 0.438 92 V N 7.006 126.672 119.914 -0.413 0.000 2.448 92 V HA 0.304 4.424 4.120 0.000 0.000 0.295 92 V C -0.060 175.817 176.094 -0.361 0.000 1.025 92 V CA -0.725 61.212 62.300 -0.605 0.000 0.859 92 V CB 2.217 33.453 31.823 -0.980 0.000 0.988 92 V HN 0.376 nan 8.190 nan 0.000 0.431 93 V N 4.173 123.927 119.914 -0.268 0.000 2.368 93 V HA 0.270 4.391 4.120 0.000 0.000 0.266 93 V C 0.263 176.323 176.094 -0.056 0.000 1.045 93 V CA -0.396 61.840 62.300 -0.107 0.000 0.899 93 V CB 1.300 33.103 31.823 -0.033 0.000 1.006 93 V HN 0.919 nan 8.190 nan 0.000 0.470 94 E N 4.381 124.582 120.200 0.002 0.000 2.001 94 E HA 0.245 4.595 4.350 0.000 0.000 0.279 94 E C 0.429 177.130 176.600 0.169 0.000 1.045 94 E CA -0.155 56.324 56.400 0.131 0.000 0.833 94 E CB 0.555 30.390 29.700 0.226 0.000 1.077 94 E HN 0.652 nan 8.360 nan 0.000 0.397 95 S N 1.562 117.368 115.700 0.177 0.000 2.668 95 S HA 0.075 4.545 4.470 0.000 0.000 0.244 95 S C 0.862 175.540 174.600 0.130 0.000 1.140 95 S CA -0.029 58.263 58.200 0.152 0.000 1.134 95 S CB -0.051 63.242 63.200 0.156 0.000 0.954 95 S HN 0.444 nan 8.310 nan 0.000 0.490 96 T N -2.702 111.923 114.554 0.118 0.000 3.051 96 T HA 0.436 4.786 4.350 0.000 0.000 0.255 96 T C 1.788 176.453 174.700 -0.059 0.000 1.085 96 T CA 0.866 62.985 62.100 0.032 0.000 1.109 96 T CB -0.437 68.414 68.868 -0.029 0.000 0.921 96 T HN 1.356 nan 8.240 nan 0.000 0.488 97 G N 1.685 110.455 108.800 -0.049 0.000 2.179 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 97 G C 1.112 175.920 174.900 -0.153 0.000 0.977 97 G CA 0.281 45.343 45.100 -0.065 0.000 0.641 97 G HN 0.479 nan 8.290 nan 0.000 0.533 98 R N -0.831 119.457 120.500 -0.353 0.000 2.307 98 R HA 0.319 4.659 4.340 0.000 0.000 0.200 98 R C 0.333 176.316 176.300 -0.528 0.000 0.893 98 R CA 0.291 56.053 56.100 -0.563 0.000 1.042 98 R CB 0.006 29.742 30.300 -0.940 0.000 1.059 98 R HN 0.421 nan 8.270 nan 0.000 0.530 99 F N 0.996 120.993 119.950 0.079 0.000 2.627 99 F HA 0.241 4.768 4.527 0.000 0.000 0.329 99 F C 1.237 177.089 175.800 0.087 0.000 1.378 99 F CA -0.788 57.261 58.000 0.082 0.000 1.134 99 F CB 0.388 39.454 39.000 0.110 0.000 1.229 99 F HN -0.158 nan 8.300 nan 0.000 0.537 100 T N -3.273 111.388 114.554 0.177 0.000 3.081 100 T HA 0.116 4.466 4.350 0.000 0.000 0.255 100 T C 0.778 175.550 174.700 0.120 0.000 1.113 100 T CA 0.133 62.311 62.100 0.131 0.000 1.082 100 T CB 0.017 68.930 68.868 0.075 0.000 0.939 100 T HN 0.133 nan 8.240 nan 0.000 0.506 101 K N 1.162 121.640 120.400 0.130 0.000 2.185 101 K HA 0.355 4.675 4.320 0.000 0.000 0.271 101 K C 1.236 177.900 176.600 0.108 0.000 1.013 101 K CA -0.675 55.672 56.287 0.101 0.000 0.943 101 K CB 1.253 33.807 32.500 0.092 0.000 0.998 101 K HN -0.011 nan 8.250 nan 0.000 0.468 102 R N 2.234 122.785 120.500 0.084 0.000 2.096 102 R HA -0.183 4.157 4.340 0.000 0.000 0.235 102 R C 1.706 178.048 176.300 0.071 0.000 1.127 102 R CA 2.029 58.178 56.100 0.083 0.000 0.968 102 R CB 0.076 30.419 30.300 0.071 0.000 0.861 102 R HN 0.789 nan 8.270 nan 0.000 0.440 103 E N -0.267 119.967 120.200 0.058 0.000 2.209 103 E HA -0.205 4.145 4.350 0.000 0.000 0.196 103 E C 0.791 177.400 176.600 0.015 0.000 0.993 103 E CA 1.464 57.886 56.400 0.037 0.000 0.819 103 E CB -0.059 29.663 29.700 0.035 0.000 0.745 103 E HN 0.371 nan 8.360 nan 0.000 0.477 104 D N 1.040 121.464 120.400 0.040 0.000 2.269 104 D HA 0.060 4.700 4.640 0.000 0.000 0.220 104 D C 2.084 178.334 176.300 -0.083 0.000 0.962 104 D CA 1.263 55.249 54.000 -0.024 0.000 0.884 104 D CB -0.241 40.661 40.800 0.170 0.000 1.023 104 D HN 0.287 nan 8.370 nan 0.000 0.484 105 A N 1.426 124.294 122.820 0.079 0.000 1.978 105 A HA -0.070 4.250 4.320 0.000 0.000 0.220 105 A C 2.229 179.882 177.584 0.116 0.000 1.170 105 A CA 1.936 54.067 52.037 0.157 0.000 0.636 105 A CB -0.564 18.555 19.000 0.199 0.000 0.810 105 A HN 0.223 nan 8.150 nan 0.000 0.448 106 A N -0.414 122.443 122.820 0.061 0.000 2.172 106 A HA -0.068 4.252 4.320 0.000 0.000 0.216 106 A C 1.930 179.520 177.584 0.010 0.000 1.154 106 A CA 1.424 53.497 52.037 0.059 0.000 0.701 106 A CB -0.379 18.652 19.000 0.052 0.000 0.789 106 A HN 0.577 nan 8.150 nan 0.000 0.465 107 K N -0.823 119.518 120.400 -0.099 0.000 2.209 107 K HA -0.133 4.187 4.320 0.000 0.000 0.204 107 K C 1.609 178.150 176.600 -0.099 0.000 1.048 107 K CA 1.217 57.404 56.287 -0.167 0.000 0.940 107 K CB -0.258 32.037 32.500 -0.341 0.000 0.729 107 K HN 0.595 nan 8.250 nan 0.000 0.451 108 H N 0.702 119.825 119.070 0.090 0.000 2.423 108 H HA -0.044 4.512 4.556 0.000 0.000 0.297 108 H C 2.112 177.558 175.328 0.196 0.000 1.075 108 H CA 0.995 57.188 56.048 0.241 0.000 1.342 108 H CB -0.031 29.841 29.762 0.183 0.000 1.395 108 H HN 0.148 nan 8.280 nan 0.000 0.530 109 L N 0.415 121.759 121.223 0.201 0.000 2.056 109 L HA -0.125 4.215 4.340 0.000 0.000 0.207 109 L C 2.293 179.217 176.870 0.090 0.000 1.078 109 L CA 1.099 56.011 54.840 0.120 0.000 0.749 109 L CB -0.303 41.800 42.059 0.074 0.000 0.901 109 L HN 0.212 nan 8.230 nan 0.000 0.433 110 E N 0.313 120.552 120.200 0.064 0.000 2.204 110 E HA -0.152 4.198 4.350 0.000 0.000 0.194 110 E C 2.016 178.646 176.600 0.049 0.000 0.989 110 E CA 0.915 57.336 56.400 0.034 0.000 0.824 110 E CB -0.083 29.617 29.700 0.001 0.000 0.756 110 E HN 0.463 nan 8.360 nan 0.000 0.477 111 A N 0.053 122.932 122.820 0.099 0.000 2.235 111 A HA 0.236 4.556 4.320 0.000 0.000 0.208 111 A C 1.697 179.380 177.584 0.165 0.000 1.172 111 A CA 0.896 52.998 52.037 0.108 0.000 0.786 111 A CB -0.164 18.914 19.000 0.130 0.000 0.804 111 A HN 0.349 nan 8.150 nan 0.000 0.479 112 G N -2.417 106.479 108.800 0.160 0.000 2.201 112 G HA2 0.150 4.110 3.960 0.000 0.000 0.212 112 G HA3 0.150 4.110 3.960 0.000 0.000 0.212 112 G C 0.462 175.453 174.900 0.153 0.000 0.994 112 G CA 0.105 45.290 45.100 0.141 0.000 0.644 112 G HN 1.463 nan 8.290 nan 0.000 0.508 113 A N -0.009 122.928 122.820 0.195 0.000 2.332 113 A HA 0.762 5.082 4.320 0.000 0.000 0.258 113 A C 1.160 178.763 177.584 0.033 0.000 1.087 113 A CA 0.965 53.045 52.037 0.072 0.000 0.802 113 A CB 0.493 19.461 19.000 -0.055 0.000 1.042 113 A HN 0.316 nan 8.150 nan 0.000 0.489 114 K N -0.197 120.201 120.400 -0.003 0.000 2.287 114 K HA 0.128 4.448 4.320 0.000 0.000 0.199 114 K C -0.185 176.436 176.600 0.036 0.000 1.061 114 K CA 0.656 56.945 56.287 0.002 0.000 0.976 114 K CB 0.166 32.670 32.500 0.006 0.000 0.898 114 K HN 0.442 nan 8.250 nan 0.000 0.492 115 K N 1.148 121.563 120.400 0.025 0.000 2.426 115 K HA 0.426 4.746 4.320 0.000 0.000 0.251 115 K C -1.100 175.498 176.600 -0.003 0.000 0.941 115 K CA -0.718 55.608 56.287 0.065 0.000 0.808 115 K CB 2.776 35.318 32.500 0.070 0.000 1.265 115 K HN -0.249 nan 8.250 nan 0.000 0.432 116 V N 3.288 123.227 119.914 0.041 0.000 2.531 116 V HA 0.483 4.603 4.120 0.000 0.000 0.301 116 V C -0.186 175.918 176.094 0.017 0.000 1.034 116 V CA -0.812 61.490 62.300 0.004 0.000 0.865 116 V CB 1.742 33.618 31.823 0.088 0.000 0.995 116 V HN 0.604 nan 8.190 nan 0.000 0.424 117 I N 5.684 126.238 120.570 -0.026 0.000 2.328 117 I HA 0.422 4.592 4.170 0.000 0.000 0.287 117 I C -0.277 175.863 176.117 0.038 0.000 1.012 117 I CA -0.293 61.002 61.300 -0.008 0.000 1.195 117 I CB 1.327 39.298 38.000 -0.050 0.000 1.350 117 I HN 0.460 nan 8.210 nan 0.000 0.464 118 I N 5.731 126.347 120.570 0.077 0.000 2.379 118 I HA 0.032 4.202 4.170 0.000 0.000 0.290 118 I C 1.141 177.347 176.117 0.149 0.000 1.063 118 I CA -0.025 61.347 61.300 0.119 0.000 1.351 118 I CB 1.117 39.190 38.000 0.122 0.000 1.410 118 I HN 0.626 nan 8.210 nan 0.000 0.505 119 S N 5.317 121.128 115.700 0.185 0.000 3.227 119 S HA 0.567 5.037 4.470 0.000 0.000 0.249 119 S C 0.149 174.887 174.600 0.230 0.000 1.322 119 S CA -0.250 58.145 58.200 0.324 0.000 1.253 119 S CB -0.388 63.011 63.200 0.333 0.000 1.076 119 S HN 0.772 nan 8.310 nan 0.000 0.471 120 A N 0.478 123.402 122.820 0.174 0.000 2.522 120 A HA 0.715 5.035 4.320 0.000 0.000 0.291 120 A C -3.267 174.358 177.584 0.069 0.000 1.039 120 A CA -1.439 50.633 52.037 0.058 0.000 0.643 120 A CB -0.122 18.888 19.000 0.016 0.000 1.310 120 A HN 0.310 nan 8.150 nan 0.000 0.436 121 P HA 0.300 nan 4.420 nan 0.000 0.272 121 P C -0.788 176.535 177.300 0.039 0.000 1.248 121 P CA 0.153 63.272 63.100 0.031 0.000 0.799 121 P CB 0.371 32.078 31.700 0.011 0.000 0.997 122 K N 1.639 122.066 120.400 0.046 0.000 2.652 122 K HA 0.209 4.529 4.320 0.000 0.000 0.249 122 K C -0.786 175.839 176.600 0.042 0.000 0.986 122 K CA -0.386 55.924 56.287 0.039 0.000 0.867 122 K CB 0.277 32.803 32.500 0.042 0.000 1.201 122 K HN 0.414 nan 8.250 nan 0.000 0.450 123 N N 1.945 120.664 118.700 0.032 0.000 2.776 123 N HA -0.156 4.584 4.740 0.000 0.000 0.250 123 N C -0.365 175.167 175.510 0.036 0.000 1.112 123 N CA 1.299 54.368 53.050 0.032 0.000 0.733 123 N CB -0.544 37.965 38.487 0.037 0.000 1.097 123 N HN 0.824 nan 8.380 nan 0.000 0.558 124 E N 0.877 121.095 120.200 0.029 0.000 2.392 124 E HA 0.075 4.425 4.350 0.000 0.000 0.259 124 E C 0.387 176.988 176.600 0.000 0.000 1.108 124 E CA 0.043 56.459 56.400 0.027 0.000 0.916 124 E CB 0.748 30.460 29.700 0.020 0.000 0.989 124 E HN -0.019 nan 8.360 nan 0.000 0.432 125 D N 0.832 121.231 120.400 -0.003 0.000 2.219 125 D HA 0.115 4.755 4.640 0.000 0.000 0.205 125 D C 0.645 176.804 176.300 -0.235 0.000 0.970 125 D CA 0.951 54.932 54.000 -0.032 0.000 0.851 125 D CB 0.269 41.100 40.800 0.052 0.000 0.943 125 D HN 0.442 nan 8.370 nan 0.000 0.488 126 I N -1.098 119.329 120.570 -0.239 0.000 2.721 126 I HA 0.014 4.184 4.170 0.000 0.000 0.292 126 I C -1.595 174.443 176.117 -0.132 0.000 1.674 126 I CA -0.225 60.901 61.300 -0.291 0.000 0.993 126 I CB 2.132 39.727 38.000 -0.675 0.000 1.448 126 I HN -0.365 nan 8.210 nan 0.000 0.500 127 T N 7.008 121.509 114.554 -0.088 0.000 2.779 127 T HA 0.647 4.997 4.350 0.000 0.000 0.280 127 T C -0.489 174.185 174.700 -0.044 0.000 0.987 127 T CA -0.231 61.844 62.100 -0.043 0.000 0.966 127 T CB 0.814 69.667 68.868 -0.025 0.000 0.933 127 T HN 0.255 nan 8.240 nan 0.000 0.442 128 I N 2.791 123.336 120.570 -0.041 0.000 2.509 128 I HA 0.532 4.702 4.170 0.000 0.000 0.293 128 I C -0.686 175.389 176.117 -0.069 0.000 1.020 128 I CA -1.172 60.093 61.300 -0.058 0.000 1.088 128 I CB 2.233 40.187 38.000 -0.077 0.000 1.267 128 I HN 0.231 nan 8.210 nan 0.000 0.430 129 V N 6.348 126.215 119.914 -0.079 0.000 2.376 129 V HA 0.315 4.435 4.120 0.000 0.000 0.287 129 V C 0.262 176.288 176.094 -0.114 0.000 1.015 129 V CA -0.722 61.529 62.300 -0.081 0.000 0.834 129 V CB 1.522 33.307 31.823 -0.063 0.000 1.001 129 V HN 0.608 nan 8.190 nan 0.000 0.428 130 M N 3.301 122.817 119.600 -0.140 0.000 2.260 130 M HA 0.236 4.716 4.480 0.000 0.000 0.348 130 M C 1.440 177.670 176.300 -0.117 0.000 1.342 130 M CA 1.330 56.529 55.300 -0.169 0.000 1.040 130 M CB -0.405 32.095 32.600 -0.166 0.000 1.810 130 M HN 1.036 nan 8.290 nan 0.000 0.453 131 G N 2.524 111.251 108.800 -0.122 0.000 2.175 131 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 131 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 131 G C 0.449 175.312 174.900 -0.061 0.000 0.982 131 G CA 0.244 45.299 45.100 -0.074 0.000 0.641 131 G HN 0.556 nan 8.290 nan 0.000 0.527 132 V N 0.187 120.055 119.914 -0.076 0.000 3.103 132 V HA 0.257 4.378 4.120 0.000 0.000 0.229 132 V C 1.271 177.333 176.094 -0.053 0.000 1.304 132 V CA 1.505 63.770 62.300 -0.058 0.000 1.298 132 V CB 0.567 32.353 31.823 -0.062 0.000 1.093 132 V HN 0.700 nan 8.190 nan 0.000 0.489 133 N N 0.315 118.974 118.700 -0.068 0.000 2.381 133 N HA -0.027 4.713 4.740 0.000 0.000 0.257 133 N C 1.289 176.771 175.510 -0.046 0.000 1.409 133 N CA 0.142 53.167 53.050 -0.042 0.000 0.836 133 N CB -0.092 38.380 38.487 -0.025 0.000 1.384 133 N HN 0.503 nan 8.380 nan 0.000 0.490 134 Q N 1.030 120.743 119.800 -0.144 0.000 2.297 134 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 134 Q C 0.277 176.295 176.000 0.030 0.000 0.981 134 Q CA 2.025 57.676 55.803 -0.252 0.000 0.876 134 Q CB -0.593 27.630 28.738 -0.858 0.000 0.921 134 Q HN 0.563 nan 8.270 nan 0.000 0.446 135 D N 0.900 121.343 120.400 0.072 0.000 2.264 135 D HA -0.149 4.491 4.640 0.000 0.000 0.208 135 D C 1.291 177.695 176.300 0.173 0.000 0.966 135 D CA 0.780 54.886 54.000 0.176 0.000 0.864 135 D CB 0.071 40.932 40.800 0.102 0.000 0.933 135 D HN 0.035 nan 8.370 nan 0.000 0.499 136 K N -0.411 120.078 120.400 0.148 0.000 2.432 136 K HA -0.016 4.304 4.320 0.000 0.000 0.196 136 K C 0.577 177.337 176.600 0.267 0.000 1.038 136 K CA 0.011 56.390 56.287 0.155 0.000 0.986 136 K CB -0.650 31.914 32.500 0.106 0.000 0.782 136 K HN 0.385 nan 8.250 nan 0.000 0.485 137 Y N 3.316 123.742 120.300 0.210 0.000 2.153 137 Y HA -0.038 4.512 4.550 0.000 0.000 0.383 137 Y C -1.283 174.745 175.900 0.215 0.000 1.281 137 Y CA -0.463 57.832 58.100 0.324 0.000 1.804 137 Y CB 0.125 38.773 38.460 0.313 0.000 1.546 137 Y HN -0.092 nan 8.280 nan 0.000 0.694 138 P HA 0.121 nan 4.420 nan 0.000 0.332 138 P C 0.531 177.690 177.300 -0.235 0.000 1.067 138 P CA 0.442 63.265 63.100 -0.462 0.000 1.316 138 P CB 1.006 32.609 31.700 -0.163 0.000 1.222 139 K N 0.667 120.914 120.400 -0.255 0.000 2.217 139 K HA 0.151 4.471 4.320 0.000 0.000 0.202 139 K C 1.785 178.276 176.600 -0.181 0.000 1.051 139 K CA 1.419 57.627 56.287 -0.132 0.000 0.952 139 K CB -0.362 32.063 32.500 -0.126 0.000 0.736 139 K HN 0.133 nan 8.250 nan 0.000 0.453 140 A N -0.165 122.392 122.820 -0.437 0.000 2.312 140 A HA 0.099 4.419 4.320 0.000 0.000 0.215 140 A C 0.013 177.242 177.584 -0.591 0.000 1.256 140 A CA -0.173 51.584 52.037 -0.467 0.000 0.966 140 A CB -0.043 18.754 19.000 -0.338 0.000 1.053 140 A HN 0.279 nan 8.150 nan 0.000 0.510 141 H N 0.244 118.992 119.070 -0.538 0.000 2.741 141 H HA 0.355 4.911 4.556 0.000 0.000 0.282 141 H C 0.251 175.451 175.328 -0.213 0.000 1.122 141 H CA -0.581 55.291 56.048 -0.294 0.000 1.293 141 H CB 0.561 30.289 29.762 -0.056 0.000 1.415 141 H HN 0.383 nan 8.280 nan 0.000 0.472 142 H N 1.709 120.916 119.070 0.228 0.000 2.788 142 H HA 0.133 4.689 4.556 0.000 0.000 0.262 142 H C 0.186 175.598 175.328 0.140 0.000 0.968 142 H CA 0.231 56.380 56.048 0.168 0.000 1.218 142 H CB 0.984 30.811 29.762 0.110 0.000 1.443 142 H HN 0.264 nan 8.280 nan 0.000 0.478 143 V N 3.108 123.150 119.914 0.212 0.000 2.334 143 V HA 0.255 4.376 4.120 0.000 0.000 0.281 143 V C -0.451 175.703 176.094 0.101 0.000 1.016 143 V CA -0.473 61.915 62.300 0.146 0.000 0.832 143 V CB 1.206 33.108 31.823 0.132 0.000 0.999 143 V HN 0.015 nan 8.190 nan 0.000 0.439 144 I N 3.575 124.194 120.570 0.082 0.000 2.530 144 I HA 0.548 4.718 4.170 0.000 0.000 0.297 144 I C 0.241 176.376 176.117 0.030 0.000 1.011 144 I CA -0.063 61.261 61.300 0.040 0.000 1.107 144 I CB 2.175 40.189 38.000 0.024 0.000 1.285 144 I HN 0.529 nan 8.210 nan 0.000 0.436 145 S N 3.594 119.304 115.700 0.017 0.000 2.454 145 S HA 0.336 4.806 4.470 0.000 0.000 0.306 145 S C 0.305 174.924 174.600 0.031 0.000 1.100 145 S CA -0.613 57.612 58.200 0.041 0.000 1.087 145 S CB 0.561 63.786 63.200 0.041 0.000 1.019 145 S HN 0.748 nan 8.310 nan 0.000 0.480 146 N N 3.239 121.981 118.700 0.071 0.000 2.313 146 N HA 0.270 5.010 4.740 0.000 0.000 0.207 146 N C 0.619 176.238 175.510 0.182 0.000 1.141 146 N CA 0.471 53.545 53.050 0.040 0.000 0.830 146 N CB -0.143 38.284 38.487 -0.100 0.000 1.008 146 N HN 0.908 nan 8.380 nan 0.000 0.481 147 A N 0.391 123.309 122.820 0.163 0.000 6.226 147 A HA -0.230 4.090 4.320 0.000 0.000 0.254 147 A C 0.173 177.877 177.584 0.200 0.000 2.160 147 A CA 0.640 52.763 52.037 0.143 0.000 0.705 147 A CB -1.843 17.209 19.000 0.088 0.000 1.036 147 A HN 0.595 nan 8.150 nan 0.000 0.366 148 S N -0.955 114.797 115.700 0.087 0.000 2.681 148 S HA 0.661 5.131 4.470 0.000 0.000 0.299 148 S C 1.242 175.851 174.600 0.014 0.000 1.113 148 S CA 0.622 58.794 58.200 -0.047 0.000 1.013 148 S CB 1.615 64.791 63.200 -0.039 0.000 1.076 148 S HN 2.393 nan 8.310 nan 0.000 0.534 149 S N 0.974 116.627 115.700 -0.079 0.000 2.399 149 S HA -0.131 4.339 4.470 0.000 0.000 0.231 149 S C 1.628 176.211 174.600 -0.029 0.000 1.022 149 S CA 1.564 59.848 58.200 0.141 0.000 0.983 149 S CB -1.580 61.781 63.200 0.269 0.000 0.803 149 S HN 0.798 nan 8.310 nan 0.000 0.480 150 T N 2.325 116.876 114.554 -0.004 0.000 2.708 150 T HA -0.079 4.271 4.350 0.000 0.000 0.266 150 T C 1.993 176.549 174.700 -0.240 0.000 1.037 150 T CA 1.966 63.945 62.100 -0.202 0.000 1.146 150 T CB -1.049 67.858 68.868 0.065 0.000 0.865 150 T HN 0.586 nan 8.240 nan 0.000 0.435 151 T N 2.408 116.895 114.554 -0.112 0.000 2.821 151 T HA -0.064 4.286 4.350 0.000 0.000 0.267 151 T C 1.946 176.574 174.700 -0.121 0.000 1.046 151 T CA 0.726 62.761 62.100 -0.108 0.000 1.139 151 T CB -0.311 68.526 68.868 -0.052 0.000 0.871 151 T HN 0.354 nan 8.240 nan 0.000 0.454 152 N N 0.442 119.102 118.700 -0.067 0.000 2.364 152 N HA -0.078 4.662 4.740 0.000 0.000 0.183 152 N C 2.045 177.491 175.510 -0.107 0.000 1.022 152 N CA 0.739 53.767 53.050 -0.037 0.000 0.883 152 N CB -0.231 38.312 38.487 0.095 0.000 0.965 152 N HN 0.415 nan 8.380 nan 0.000 0.438 153 C N -0.087 119.061 119.300 -0.254 0.000 2.519 153 C HA 0.147 4.607 4.460 0.000 0.000 0.281 153 C C 2.573 177.466 174.990 -0.161 0.000 1.331 153 C CA -0.079 58.782 59.018 -0.262 0.000 1.725 153 C CB -0.977 26.315 27.740 -0.747 0.000 2.079 153 C HN 0.319 nan 8.230 nan 0.000 0.496 154 L N 2.345 123.389 121.223 -0.297 0.000 2.049 154 L HA 0.249 4.590 4.340 0.000 0.000 0.203 154 L C 2.706 179.188 176.870 -0.646 0.000 1.074 154 L CA 2.524 57.029 54.840 -0.560 0.000 0.749 154 L CB -1.237 40.593 42.059 -0.383 0.000 0.907 154 L HN 0.347 nan 8.230 nan 0.000 0.439 155 A N 0.355 122.967 122.820 -0.346 0.000 1.896 155 A HA -0.226 4.095 4.320 0.000 0.000 0.220 155 A C 0.162 177.612 177.584 -0.224 0.000 1.206 155 A CA 2.562 54.446 52.037 -0.254 0.000 0.647 155 A CB -2.269 16.640 19.000 -0.152 0.000 0.828 155 A HN 0.461 nan 8.150 nan 0.000 0.455 156 P HA -0.168 nan 4.420 nan 0.000 0.214 156 P C 1.461 178.765 177.300 0.008 0.000 1.163 156 P CA 1.643 64.714 63.100 -0.048 0.000 0.883 156 P CB -0.260 31.452 31.700 0.019 0.000 0.788 157 F N -1.407 118.542 119.950 -0.001 0.000 2.558 157 F HA 0.339 4.866 4.527 0.000 0.000 0.298 157 F C 1.870 177.686 175.800 0.026 0.000 1.119 157 F CA 0.419 58.431 58.000 0.019 0.000 1.451 157 F CB -1.462 37.557 39.000 0.031 0.000 1.091 157 F HN -0.184 nan 8.300 nan 0.000 0.563 158 A N 1.347 123.942 122.820 -0.374 0.000 1.930 158 A HA -0.092 4.228 4.320 0.000 0.000 0.215 158 A C 2.395 179.955 177.584 -0.039 0.000 1.176 158 A CA 1.354 53.256 52.037 -0.225 0.000 0.632 158 A CB -0.695 18.091 19.000 -0.356 0.000 0.819 158 A HN 0.475 nan 8.150 nan 0.000 0.445 159 K N 0.101 120.470 120.400 -0.051 0.000 2.026 159 K HA -0.118 4.202 4.320 0.000 0.000 0.208 159 K C 1.752 178.374 176.600 0.036 0.000 1.048 159 K CA 1.873 58.163 56.287 0.005 0.000 0.929 159 K CB -0.330 32.159 32.500 -0.018 0.000 0.713 159 K HN 0.203 nan 8.250 nan 0.000 0.439 160 V N 2.026 121.964 119.914 0.040 0.000 2.261 160 V HA -0.260 3.861 4.120 0.000 0.000 0.246 160 V C 2.446 178.525 176.094 -0.024 0.000 1.047 160 V CA 1.733 64.040 62.300 0.011 0.000 1.015 160 V CB -0.474 31.386 31.823 0.061 0.000 0.642 160 V HN 0.323 nan 8.190 nan 0.000 0.446 161 L N -0.549 120.737 121.223 0.105 0.000 2.042 161 L HA -0.227 4.113 4.340 0.000 0.000 0.210 161 L C 2.635 179.577 176.870 0.119 0.000 1.076 161 L CA 2.131 57.078 54.840 0.178 0.000 0.749 161 L CB -0.822 41.425 42.059 0.313 0.000 0.893 161 L HN 0.440 nan 8.230 nan 0.000 0.432 162 H N 0.421 119.501 119.070 0.017 0.000 2.326 162 H HA -0.128 4.428 4.556 0.000 0.000 0.301 162 H C 2.108 177.411 175.328 -0.041 0.000 1.081 162 H CA 1.730 57.780 56.048 0.003 0.000 1.334 162 H CB 0.163 29.920 29.762 -0.009 0.000 1.385 162 H HN 0.305 nan 8.280 nan 0.000 0.504 163 E N -0.706 119.418 120.200 -0.128 0.000 2.208 163 E HA -0.153 4.197 4.350 0.000 0.000 0.193 163 E C 1.889 178.335 176.600 -0.257 0.000 0.988 163 E CA 0.788 57.070 56.400 -0.197 0.000 0.828 163 E CB 0.168 29.807 29.700 -0.102 0.000 0.763 163 E HN 0.400 nan 8.360 nan 0.000 0.478 164 Q N -0.888 118.693 119.800 -0.365 0.000 2.259 164 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 164 Q C 0.768 176.357 176.000 -0.686 0.000 0.938 164 Q CA 1.022 56.442 55.803 -0.638 0.000 0.872 164 Q CB 0.412 28.535 28.738 -1.026 0.000 0.971 164 Q HN 0.209 nan 8.270 nan 0.000 0.494 165 F N -1.871 118.059 119.950 -0.032 0.000 2.834 165 F HA 0.505 5.032 4.527 0.000 0.000 0.332 165 F C 0.653 176.430 175.800 -0.040 0.000 1.056 165 F CA 0.191 58.178 58.000 -0.023 0.000 1.178 165 F CB 0.527 39.533 39.000 0.010 0.000 1.037 165 F HN -0.047 nan 8.300 nan 0.000 0.580 166 G N 2.223 111.047 108.800 0.040 0.000 3.295 166 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 166 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 166 G C -0.815 174.208 174.900 0.205 0.000 0.958 166 G CA -0.856 44.236 45.100 -0.013 0.000 0.787 166 G HN 0.188 nan 8.290 nan 0.000 0.523 167 I N 3.059 123.886 120.570 0.428 0.000 2.321 167 I HA 0.211 4.381 4.170 0.000 0.000 0.291 167 I C 1.670 177.888 176.117 0.169 0.000 0.998 167 I CA -0.934 60.523 61.300 0.261 0.000 1.227 167 I CB 1.517 39.633 38.000 0.192 0.000 1.368 167 I HN 0.350 nan 8.210 nan 0.000 0.466 168 V N 6.377 126.355 119.914 0.106 0.000 2.302 168 V HA 0.003 4.123 4.120 0.000 0.000 0.243 168 V C 0.675 176.793 176.094 0.040 0.000 1.036 168 V CA 1.294 63.635 62.300 0.069 0.000 1.020 168 V CB -0.572 31.281 31.823 0.051 0.000 0.657 168 V HN 0.902 nan 8.190 nan 0.000 0.453 169 R N -1.458 119.063 120.500 0.035 0.000 2.753 169 R HA 0.629 4.969 4.340 0.000 0.000 0.272 169 R C -0.729 175.583 176.300 0.019 0.000 1.034 169 R CA -0.338 55.771 56.100 0.015 0.000 0.869 169 R CB 1.313 31.619 30.300 0.010 0.000 1.264 169 R HN 0.217 nan 8.270 nan 0.000 0.481 170 G N 0.940 109.745 108.800 0.008 0.000 2.673 170 G HA2 0.601 4.561 3.960 0.000 0.000 0.292 170 G HA3 0.601 4.561 3.960 0.000 0.000 0.292 170 G C -1.426 173.477 174.900 0.005 0.000 1.450 170 G CA -1.084 44.025 45.100 0.015 0.000 0.837 170 G HN 0.370 nan 8.290 nan 0.000 0.505 171 M N 0.644 120.250 119.600 0.011 0.000 2.457 171 M HA 0.614 5.094 4.480 0.000 0.000 0.300 171 M C -0.419 175.889 176.300 0.014 0.000 1.141 171 M CA -0.836 54.468 55.300 0.006 0.000 0.901 171 M CB 2.634 35.236 32.600 0.004 0.000 1.687 171 M HN 0.750 nan 8.290 nan 0.000 0.449 172 M N 0.196 119.802 119.600 0.011 0.000 2.690 172 M HA 0.839 5.319 4.480 0.000 0.000 0.302 172 M C -1.130 175.181 176.300 0.019 0.000 1.234 172 M CA -0.220 55.093 55.300 0.022 0.000 0.853 172 M CB 2.433 35.048 32.600 0.026 0.000 1.748 172 M HN 0.413 nan 8.290 nan 0.000 0.469 173 T N 0.707 115.276 114.554 0.025 0.000 2.991 173 T HA 0.517 4.867 4.350 0.000 0.000 0.303 173 T C -1.387 173.339 174.700 0.044 0.000 1.015 173 T CA -0.588 61.528 62.100 0.026 0.000 1.007 173 T CB 1.599 70.474 68.868 0.012 0.000 1.034 173 T HN 0.854 nan 8.240 nan 0.000 0.446 174 T N 3.137 117.736 114.554 0.075 0.000 2.770 174 T HA 0.462 4.812 4.350 0.000 0.000 0.297 174 T C -0.130 174.640 174.700 0.118 0.000 0.997 174 T CA -0.471 61.708 62.100 0.131 0.000 0.949 174 T CB 0.130 69.150 68.868 0.252 0.000 0.941 174 T HN 0.339 nan 8.240 nan 0.000 0.457 175 V N 7.945 127.893 119.914 0.057 0.000 2.397 175 V HA 0.240 4.360 4.120 0.000 0.000 0.262 175 V C 0.501 176.627 176.094 0.053 0.000 1.047 175 V CA -0.424 61.900 62.300 0.039 0.000 1.003 175 V CB -0.314 31.500 31.823 -0.016 0.000 1.037 175 V HN 0.794 nan 8.190 nan 0.000 0.480 176 H N 3.243 122.306 119.070 -0.011 0.000 2.469 176 H HA 0.420 4.976 4.556 0.000 0.000 0.342 176 H C 0.027 175.328 175.328 -0.046 0.000 1.115 176 H CA -0.411 55.614 56.048 -0.038 0.000 1.204 176 H CB 2.050 31.818 29.762 0.010 0.000 1.492 176 H HN 0.578 nan 8.280 nan 0.000 0.499 177 S N 3.405 119.046 115.700 -0.099 0.000 2.573 177 S HA 0.032 4.502 4.470 0.000 0.000 0.277 177 S C -0.355 174.306 174.600 0.102 0.000 1.346 177 S CA -0.367 57.771 58.200 -0.103 0.000 1.034 177 S CB -0.049 62.974 63.200 -0.296 0.000 0.879 177 S HN 0.471 nan 8.310 nan 0.000 0.528 178 Y N 0.786 121.146 120.300 0.099 0.000 2.426 178 Y HA 0.504 5.054 4.550 0.000 0.000 0.344 178 Y C 0.766 176.719 175.900 0.089 0.000 1.256 178 Y CA -0.711 57.438 58.100 0.083 0.000 1.451 178 Y CB -0.359 38.123 38.460 0.038 0.000 1.342 178 Y HN 0.608 nan 8.280 nan 0.000 0.600 179 T N -2.219 112.523 114.554 0.313 0.000 2.831 179 T HA 0.322 4.672 4.350 0.000 0.000 0.287 179 T C 0.185 174.998 174.700 0.189 0.000 1.070 179 T CA -1.069 61.159 62.100 0.213 0.000 1.010 179 T CB 1.191 70.137 68.868 0.129 0.000 1.264 179 T HN 0.602 nan 8.240 nan 0.000 0.532 180 N N 0.386 119.164 118.700 0.130 0.000 2.571 180 N HA -0.008 4.732 4.740 0.000 0.000 0.189 180 N C 0.855 176.409 175.510 0.074 0.000 1.154 180 N CA 0.582 53.688 53.050 0.094 0.000 0.907 180 N CB -0.277 38.252 38.487 0.070 0.000 0.977 180 N HN 0.760 nan 8.380 nan 0.000 0.449 181 D N -0.240 120.211 120.400 0.085 0.000 2.347 181 D HA 0.005 4.646 4.640 0.000 0.000 0.213 181 D C 0.789 177.194 176.300 0.175 0.000 0.985 181 D CA 0.476 54.537 54.000 0.101 0.000 0.879 181 D CB 0.530 41.389 40.800 0.097 0.000 0.919 181 D HN 0.234 nan 8.370 nan 0.000 0.526 182 Q N -0.393 119.479 119.800 0.121 0.000 2.226 182 Q HA 0.403 4.743 4.340 0.000 0.000 0.171 182 Q C -0.110 175.939 176.000 0.080 0.000 1.077 182 Q CA -0.407 55.450 55.803 0.090 0.000 1.135 182 Q CB 0.712 29.472 28.738 0.037 0.000 1.413 182 Q HN -0.047 nan 8.270 nan 0.000 0.589 183 R N 0.183 120.696 120.500 0.020 0.000 2.673 183 R HA 0.341 4.681 4.340 0.000 0.000 0.281 183 R C 0.883 177.151 176.300 -0.054 0.000 0.991 183 R CA -0.321 55.782 56.100 0.005 0.000 0.896 183 R CB 0.982 31.302 30.300 0.033 0.000 1.201 183 R HN 0.631 nan 8.270 nan 0.000 0.457 184 I N 1.077 121.612 120.570 -0.057 0.000 2.163 184 I HA -0.126 4.044 4.170 0.000 0.000 0.240 184 I C 0.550 176.626 176.117 -0.068 0.000 1.081 184 I CA 1.533 62.782 61.300 -0.085 0.000 1.353 184 I CB 0.162 38.124 38.000 -0.064 0.000 1.054 184 I HN 0.224 nan 8.210 nan 0.000 0.407 185 L N 1.006 122.205 121.223 -0.041 0.000 2.504 185 L HA 0.250 4.590 4.340 0.000 0.000 0.265 185 L C -1.363 175.495 176.870 -0.019 0.000 0.975 185 L CA -0.844 53.977 54.840 -0.032 0.000 0.864 185 L CB 1.582 43.625 42.059 -0.027 0.000 1.212 185 L HN 0.061 nan 8.230 nan 0.000 0.416 186 D N 3.685 124.074 120.400 -0.018 0.000 4.554 186 D HA -0.184 4.456 4.640 0.000 0.000 0.185 186 D C -0.664 175.637 176.300 0.002 0.000 1.202 186 D CA 1.380 55.375 54.000 -0.009 0.000 0.870 186 D CB -0.243 40.551 40.800 -0.010 0.000 1.028 186 D HN 0.246 nan 8.370 nan 0.000 0.550 187 L N 1.831 123.063 121.223 0.014 0.000 2.283 187 L HA 0.574 4.914 4.340 0.000 0.000 0.259 187 L C -1.917 174.980 176.870 0.046 0.000 1.027 187 L CA -2.264 52.590 54.840 0.023 0.000 0.828 187 L CB 1.763 43.835 42.059 0.022 0.000 1.380 187 L HN 0.011 nan 8.230 nan 0.000 0.425 191 K N 0.772 121.292 120.400 0.200 0.000 2.152 191 K HA -0.119 4.201 4.320 0.000 0.000 0.206 191 K C 0.278 176.998 176.600 0.199 0.000 1.048 191 K CA 1.276 57.659 56.287 0.159 0.000 0.933 191 K CB 0.160 32.708 32.500 0.079 0.000 0.721 191 K HN 0.291 nan 8.250 nan 0.000 0.447 192 D N 0.774 121.379 120.400 0.340 0.000 2.396 192 D HA 0.061 4.702 4.640 0.000 0.000 0.225 192 D C 0.887 177.148 176.300 -0.064 0.000 1.121 192 D CA -0.099 53.921 54.000 0.033 0.000 0.853 192 D CB 0.826 41.554 40.800 -0.121 0.000 1.043 192 D HN -0.025 nan 8.370 nan 0.000 0.500 193 L N 3.386 124.597 121.223 -0.019 0.000 2.447 193 L HA -0.151 4.189 4.340 0.000 0.000 0.225 193 L C 2.340 179.171 176.870 -0.064 0.000 1.148 193 L CA 0.655 55.480 54.840 -0.025 0.000 0.808 193 L CB -0.130 41.924 42.059 -0.009 0.000 0.928 193 L HN 0.268 nan 8.230 nan 0.000 0.448 194 R N 0.239 120.680 120.500 -0.098 0.000 2.057 194 R HA -0.006 4.334 4.340 0.000 0.000 0.224 194 R C 2.079 178.286 176.300 -0.155 0.000 1.136 194 R CA 0.775 56.814 56.100 -0.101 0.000 0.968 194 R CB -0.411 29.837 30.300 -0.087 0.000 0.863 194 R HN 0.346 nan 8.270 nan 0.000 0.433 195 R N 0.907 121.230 120.500 -0.294 0.000 2.357 195 R HA 0.065 4.405 4.340 0.000 0.000 0.202 195 R C 1.853 177.959 176.300 -0.323 0.000 1.047 195 R CA 0.684 56.543 56.100 -0.402 0.000 1.034 195 R CB -0.105 29.734 30.300 -0.768 0.000 0.875 195 R HN 0.178 nan 8.270 nan 0.000 0.473 196 A N 1.105 123.803 122.820 -0.203 0.000 2.067 196 A HA -0.004 4.316 4.320 0.000 0.000 0.217 196 A C 0.702 178.269 177.584 -0.029 0.000 1.156 196 A CA 0.426 52.443 52.037 -0.032 0.000 0.683 196 A CB 0.124 19.134 19.000 0.017 0.000 0.808 196 A HN 0.018 nan 8.150 nan 0.000 0.455 197 R N 0.083 120.550 120.500 -0.054 0.000 2.539 197 R HA 0.436 4.776 4.340 0.000 0.000 0.275 197 R C 0.296 176.568 176.300 -0.047 0.000 1.077 197 R CA 0.185 56.260 56.100 -0.041 0.000 1.097 197 R CB -0.261 30.016 30.300 -0.039 0.000 1.018 197 R HN 0.232 nan 8.270 nan 0.000 0.483 198 A N 2.290 125.083 122.820 -0.044 0.000 2.522 198 A HA 0.053 4.373 4.320 0.000 0.000 0.275 198 A C 1.550 179.088 177.584 -0.078 0.000 1.058 198 A CA 0.833 52.833 52.037 -0.062 0.000 0.880 198 A CB -0.407 18.562 19.000 -0.051 0.000 0.946 198 A HN 0.854 nan 8.150 nan 0.000 0.526 199 A N 3.160 125.909 122.820 -0.118 0.000 1.948 199 A HA 0.070 4.390 4.320 0.000 0.000 0.220 199 A C 2.165 179.665 177.584 -0.140 0.000 1.177 199 A CA 2.141 54.095 52.037 -0.138 0.000 0.636 199 A CB -0.411 18.449 19.000 -0.234 0.000 0.815 199 A HN 1.820 nan 8.150 nan 0.000 0.449 200 A N -1.584 121.114 122.820 -0.203 0.000 2.275 200 A HA 0.213 4.533 4.320 0.000 0.000 0.212 200 A C 1.545 179.114 177.584 -0.026 0.000 1.201 200 A CA 0.603 52.574 52.037 -0.109 0.000 0.843 200 A CB -0.008 18.894 19.000 -0.163 0.000 0.873 200 A HN 0.364 nan 8.150 nan 0.000 0.492 201 E N -0.283 119.898 120.200 -0.032 0.000 2.473 201 E HA 0.195 4.545 4.350 0.000 0.000 0.204 201 E C -0.303 176.296 176.600 -0.002 0.000 0.994 201 E CA 0.344 56.736 56.400 -0.014 0.000 0.945 201 E CB 0.616 30.302 29.700 -0.023 0.000 0.990 201 E HN 0.412 nan 8.360 nan 0.000 0.493 202 S N -0.201 115.501 115.700 0.003 0.000 2.651 202 S HA 0.521 4.992 4.470 0.000 0.000 0.279 202 S C -0.256 174.357 174.600 0.022 0.000 1.148 202 S CA -0.684 57.521 58.200 0.008 0.000 0.837 202 S CB 1.773 64.971 63.200 -0.003 0.000 1.138 202 S HN -0.011 nan 8.310 nan 0.000 0.478 203 I N 1.909 122.490 120.570 0.018 0.000 2.325 203 I HA 0.366 4.536 4.170 0.000 0.000 0.291 203 I C -0.921 175.203 176.117 0.012 0.000 1.019 203 I CA -0.126 61.188 61.300 0.023 0.000 1.302 203 I CB 0.465 38.476 38.000 0.018 0.000 1.401 203 I HN 0.389 nan 8.210 nan 0.000 0.485 204 I N 8.818 129.396 120.570 0.014 0.000 2.390 204 I HA 0.319 4.489 4.170 0.000 0.000 0.283 204 I C -2.415 173.698 176.117 -0.008 0.000 1.016 204 I CA -2.000 59.298 61.300 -0.004 0.000 1.151 204 I CB 1.320 39.310 38.000 -0.015 0.000 1.293 204 I HN 0.214 nan 8.210 nan 0.000 0.458 205 P HA 0.183 nan 4.420 nan 0.000 0.276 205 P C -0.381 176.903 177.300 -0.026 0.000 1.230 205 P CA 0.058 63.151 63.100 -0.012 0.000 0.776 205 P CB 1.068 32.762 31.700 -0.010 0.000 0.888 206 T N 0.694 115.232 114.554 -0.026 0.000 2.853 206 T HA 0.529 4.879 4.350 0.000 0.000 0.311 206 T C -0.800 173.883 174.700 -0.028 0.000 1.307 206 T CA -0.510 61.566 62.100 -0.039 0.000 1.019 206 T CB 0.747 69.579 68.868 -0.060 0.000 1.264 206 T HN 0.378 nan 8.240 nan 0.000 0.497 207 T N 0.444 114.981 114.554 -0.027 0.000 2.913 207 T HA 0.662 5.012 4.350 0.000 0.000 0.287 207 T C 0.021 174.708 174.700 -0.023 0.000 1.008 207 T CA -0.551 61.538 62.100 -0.019 0.000 1.067 207 T CB 1.394 70.254 68.868 -0.014 0.000 0.996 207 T HN 0.666 nan 8.240 nan 0.000 0.513 208 T N -0.447 114.096 114.554 -0.018 0.000 2.923 208 T HA 0.605 4.955 4.350 0.000 0.000 0.311 208 T C 0.759 175.449 174.700 -0.017 0.000 1.183 208 T CA -0.187 61.901 62.100 -0.020 0.000 1.020 208 T CB 1.301 70.158 68.868 -0.018 0.000 1.165 208 T HN 0.911 nan 8.240 nan 0.000 0.482 209 G N 1.085 109.874 108.800 -0.018 0.000 3.393 209 G HA2 0.444 4.404 3.960 0.000 0.000 0.255 209 G HA3 0.444 4.404 3.960 0.000 0.000 0.255 209 G C 1.411 176.296 174.900 -0.025 0.000 1.097 209 G CA 0.564 45.653 45.100 -0.019 0.000 0.780 209 G HN 0.935 nan 8.290 nan 0.000 0.540 210 A N 1.060 123.864 122.820 -0.026 0.000 1.978 210 A HA 0.198 4.518 4.320 0.000 0.000 0.220 210 A C 2.691 180.243 177.584 -0.053 0.000 1.170 210 A CA 2.196 54.211 52.037 -0.037 0.000 0.636 210 A CB -0.442 18.539 19.000 -0.031 0.000 0.810 210 A HN 0.650 nan 8.150 nan 0.000 0.448 211 A N -0.089 122.703 122.820 -0.046 0.000 1.855 211 A HA -0.123 4.197 4.320 0.000 0.000 0.215 211 A C 2.114 179.663 177.584 -0.059 0.000 1.191 211 A CA 1.687 53.690 52.037 -0.057 0.000 0.613 211 A CB -0.424 18.552 19.000 -0.040 0.000 0.829 211 A HN 0.522 nan 8.150 nan 0.000 0.442 212 K N -0.159 120.214 120.400 -0.044 0.000 2.097 212 K HA 0.005 4.325 4.320 0.000 0.000 0.205 212 K C 2.148 178.721 176.600 -0.045 0.000 1.050 212 K CA 0.979 57.241 56.287 -0.042 0.000 0.938 212 K CB -0.311 32.171 32.500 -0.029 0.000 0.718 212 K HN 0.419 nan 8.250 nan 0.000 0.442 213 A N 1.221 124.016 122.820 -0.042 0.000 2.070 213 A HA -0.103 4.217 4.320 0.000 0.000 0.220 213 A C 2.253 179.805 177.584 -0.054 0.000 1.159 213 A CA 1.114 53.128 52.037 -0.040 0.000 0.656 213 A CB -0.578 18.404 19.000 -0.031 0.000 0.800 213 A HN 0.071 nan 8.150 nan 0.000 0.453 214 V N -0.300 119.570 119.914 -0.073 0.000 2.490 214 V HA -0.266 3.854 4.120 0.000 0.000 0.250 214 V C 2.939 178.982 176.094 -0.086 0.000 1.061 214 V CA 1.731 63.974 62.300 -0.094 0.000 1.064 214 V CB -1.143 30.604 31.823 -0.126 0.000 0.670 214 V HN 0.615 nan 8.190 nan 0.000 0.461 215 A N -0.249 122.526 122.820 -0.075 0.000 2.015 215 A HA -0.102 4.218 4.320 0.000 0.000 0.219 215 A C 2.191 179.744 177.584 -0.053 0.000 1.163 215 A CA 1.371 53.367 52.037 -0.069 0.000 0.646 215 A CB -0.434 18.530 19.000 -0.059 0.000 0.806 215 A HN 0.524 nan 8.150 nan 0.000 0.448 216 L N -0.268 120.928 121.223 -0.046 0.000 2.083 216 L HA -0.165 4.175 4.340 0.000 0.000 0.209 216 L C 2.461 179.308 176.870 -0.038 0.000 1.083 216 L CA 1.722 56.540 54.840 -0.037 0.000 0.752 216 L CB -0.445 41.595 42.059 -0.032 0.000 0.899 216 L HN 0.479 nan 8.230 nan 0.000 0.433 217 V N -4.151 115.735 119.914 -0.047 0.000 3.471 217 V HA 0.150 4.270 4.120 0.000 0.000 0.258 217 V C 0.943 177.009 176.094 -0.046 0.000 1.192 217 V CA 0.158 62.431 62.300 -0.045 0.000 1.116 217 V CB 0.196 31.987 31.823 -0.053 0.000 0.792 217 V HN 0.225 nan 8.190 nan 0.000 0.459 218 L N 0.947 122.135 121.223 -0.058 0.000 2.529 218 L HA 0.437 4.777 4.340 0.000 0.000 0.246 218 L C -1.888 174.940 176.870 -0.071 0.000 1.394 218 L CA -1.353 53.449 54.840 -0.063 0.000 0.906 218 L CB 1.771 43.775 42.059 -0.091 0.000 1.170 218 L HN 0.040 nan 8.230 nan 0.000 0.501 219 P HA -0.231 nan 4.420 nan 0.000 0.217 219 P C 0.895 178.164 177.300 -0.051 0.000 1.151 219 P CA 1.372 64.448 63.100 -0.039 0.000 0.849 219 P CB 0.318 32.007 31.700 -0.018 0.000 0.787 220 E N -0.741 119.427 120.200 -0.052 0.000 2.267 220 E HA -0.119 4.231 4.350 0.000 0.000 0.197 220 E C 1.364 177.864 176.600 -0.167 0.000 0.998 220 E CA 0.811 57.176 56.400 -0.058 0.000 0.830 220 E CB -0.908 28.809 29.700 0.027 0.000 0.751 220 E HN 0.324 nan 8.360 nan 0.000 0.491 221 L N 0.487 121.583 121.223 -0.212 0.000 2.653 221 L HA 0.169 4.509 4.340 0.000 0.000 0.231 221 L C 0.664 177.458 176.870 -0.126 0.000 1.153 221 L CA -0.392 54.310 54.840 -0.230 0.000 0.933 221 L CB -0.123 41.779 42.059 -0.261 0.000 1.175 221 L HN -0.040 nan 8.230 nan 0.000 0.473 222 K N 0.966 121.313 120.400 -0.088 0.000 2.484 222 K HA 0.155 4.475 4.320 0.000 0.000 0.280 222 K C 1.305 177.876 176.600 -0.048 0.000 1.013 222 K CA 1.023 57.275 56.287 -0.058 0.000 1.029 222 K CB 0.372 32.848 32.500 -0.040 0.000 0.902 222 K HN 0.225 nan 8.250 nan 0.000 0.481 223 G N 3.395 112.171 108.800 -0.040 0.000 2.175 223 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 223 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 223 G C 0.582 175.463 174.900 -0.032 0.000 0.979 223 G CA 0.874 45.956 45.100 -0.030 0.000 0.663 223 G HN 0.734 nan 8.290 nan 0.000 0.533 224 K N -0.962 119.410 120.400 -0.047 0.000 2.354 224 K HA 0.447 4.767 4.320 0.000 0.000 0.194 224 K C 0.750 177.326 176.600 -0.040 0.000 1.038 224 K CA 0.309 56.570 56.287 -0.044 0.000 1.052 224 K CB 0.450 32.909 32.500 -0.069 0.000 0.861 224 K HN 0.413 nan 8.250 nan 0.000 0.535 225 L N 0.066 121.262 121.223 -0.046 0.000 2.393 225 L HA 0.436 4.776 4.340 0.000 0.000 0.260 225 L C -0.829 176.021 176.870 -0.033 0.000 1.002 225 L CA -1.137 53.679 54.840 -0.041 0.000 0.818 225 L CB 1.964 43.987 42.059 -0.060 0.000 1.369 225 L HN -0.100 nan 8.230 nan 0.000 0.412 226 N N -0.409 118.275 118.700 -0.025 0.000 3.046 226 N HA 0.821 5.561 4.740 0.000 0.000 0.243 226 N C -1.111 174.390 175.510 -0.014 0.000 1.452 226 N CA 0.255 53.293 53.050 -0.020 0.000 0.882 226 N CB 2.456 40.934 38.487 -0.015 0.000 1.425 226 N HN 0.874 nan 8.380 nan 0.000 0.517 227 G N -0.401 108.392 108.800 -0.011 0.000 2.341 227 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 227 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 227 G C -1.528 173.371 174.900 -0.003 0.000 1.274 227 G CA -0.070 45.027 45.100 -0.005 0.000 0.853 227 G HN 0.799 nan 8.290 nan 0.000 0.493 228 M N -1.591 118.011 119.600 0.003 0.000 3.079 228 M HA 0.912 5.392 4.480 0.000 0.000 0.277 228 M C -1.043 175.265 176.300 0.013 0.000 1.317 228 M CA -0.998 54.304 55.300 0.002 0.000 0.793 228 M CB 1.736 34.336 32.600 -0.000 0.000 1.690 228 M HN 1.772 nan 8.290 nan 0.000 0.451 229 A N 1.007 123.832 122.820 0.009 0.000 2.469 229 A HA 0.926 5.246 4.320 0.000 0.000 0.299 229 A C -1.424 176.171 177.584 0.019 0.000 1.098 229 A CA -0.857 51.194 52.037 0.024 0.000 0.737 229 A CB 2.251 21.253 19.000 0.003 0.000 1.312 229 A HN 0.930 nan 8.150 nan 0.000 0.414 230 M N 2.407 122.032 119.600 0.041 0.000 2.067 230 M HA 0.327 4.807 4.480 0.000 0.000 0.286 230 M C -0.711 175.627 176.300 0.063 0.000 0.922 230 M CA -0.556 54.766 55.300 0.036 0.000 0.937 230 M CB 1.496 34.114 32.600 0.029 0.000 1.550 230 M HN 0.605 nan 8.290 nan 0.000 0.433 231 R N 2.382 122.914 120.500 0.054 0.000 2.298 231 R HA 0.572 4.912 4.340 0.000 0.000 0.310 231 R C -0.468 175.889 176.300 0.094 0.000 1.068 231 R CA -0.231 55.924 56.100 0.092 0.000 0.957 231 R CB 0.601 30.943 30.300 0.070 0.000 1.003 231 R HN 0.589 nan 8.270 nan 0.000 0.454 232 V N 0.541 120.525 119.914 0.117 0.000 3.126 232 V HA 0.567 4.687 4.120 0.000 0.000 0.314 232 V C -2.389 173.811 176.094 0.177 0.000 1.138 232 V CA -2.731 59.634 62.300 0.109 0.000 1.034 232 V CB 2.296 34.161 31.823 0.070 0.000 1.075 232 V HN 0.431 nan 8.190 nan 0.000 0.442 233 P HA 0.194 nan 4.420 nan 0.000 0.237 233 P C -0.366 177.046 177.300 0.187 0.000 1.701 233 P CA 0.591 63.837 63.100 0.243 0.000 0.955 233 P CB -0.803 30.980 31.700 0.139 0.000 1.937 234 T N -2.959 111.622 114.554 0.044 0.000 2.886 234 T HA 0.392 4.742 4.350 0.000 0.000 0.292 234 T C -2.271 172.041 174.700 -0.646 0.000 1.012 234 T CA -2.423 59.585 62.100 -0.155 0.000 0.982 234 T CB 2.488 71.290 68.868 -0.111 0.000 1.018 234 T HN -0.158 nan 8.240 nan 0.000 0.451 235 P HA 0.065 nan 4.420 nan 0.000 0.225 235 P C 0.032 177.029 177.300 -0.505 0.000 1.156 235 P CA 0.645 63.266 63.100 -0.798 0.000 0.787 235 P CB 0.127 31.658 31.700 -0.282 0.000 0.802 236 N N -1.707 116.784 118.700 -0.349 0.000 2.935 236 N HA 0.326 5.066 4.740 0.000 0.000 0.248 236 N C -1.979 173.409 175.510 -0.204 0.000 1.276 236 N CA -0.364 52.539 53.050 -0.245 0.000 0.906 236 N CB 1.164 39.537 38.487 -0.189 0.000 1.564 236 N HN -0.270 nan 8.380 nan 0.000 0.500 237 V N 0.356 120.139 119.914 -0.219 0.000 3.231 237 V HA -0.058 4.062 4.120 0.000 0.000 0.466 237 V C -0.690 175.220 176.094 -0.307 0.000 0.682 237 V CA 0.167 62.341 62.300 -0.210 0.000 2.006 237 V CB -1.364 30.410 31.823 -0.082 0.000 2.469 237 V HN 0.818 nan 8.190 nan 0.000 0.497 238 S N 2.369 117.732 115.700 -0.561 0.000 2.745 238 S HA 0.946 5.416 4.470 0.000 0.000 0.306 238 S C -0.558 173.778 174.600 -0.440 0.000 1.137 238 S CA -0.353 57.456 58.200 -0.652 0.000 0.900 238 S CB 2.581 65.054 63.200 -1.210 0.000 1.176 238 S HN 1.691 nan 8.310 nan 0.000 0.520 239 V N 1.319 121.101 119.914 -0.220 0.000 2.851 239 V HA 0.576 4.696 4.120 0.000 0.000 0.307 239 V C -1.496 174.626 176.094 0.047 0.000 1.129 239 V CA -0.482 61.724 62.300 -0.156 0.000 0.932 239 V CB 1.883 33.274 31.823 -0.719 0.000 1.024 239 V HN 0.687 nan 8.190 nan 0.000 0.426 240 V N 4.931 124.914 119.914 0.113 0.000 2.481 240 V HA 0.505 4.625 4.120 0.000 0.000 0.286 240 V C -0.479 175.614 176.094 -0.002 0.000 1.042 240 V CA -0.268 62.098 62.300 0.109 0.000 0.928 240 V CB 1.775 33.699 31.823 0.169 0.000 0.986 240 V HN 0.971 nan 8.190 nan 0.000 0.462 241 D N 4.182 124.588 120.400 0.012 0.000 2.454 241 D HA 0.419 5.059 4.640 0.000 0.000 0.247 241 D C -1.040 175.284 176.300 0.040 0.000 1.129 241 D CA -0.353 53.634 54.000 -0.021 0.000 0.877 241 D CB 1.397 42.166 40.800 -0.052 0.000 1.082 241 D HN 0.353 nan 8.370 nan 0.000 0.537 242 L N 4.493 125.767 121.223 0.085 0.000 2.296 242 L HA 0.611 4.951 4.340 0.000 0.000 0.286 242 L C -1.431 175.484 176.870 0.075 0.000 1.023 242 L CA -0.637 54.275 54.840 0.121 0.000 0.812 242 L CB 1.709 43.936 42.059 0.279 0.000 1.223 242 L HN 0.229 nan 8.230 nan 0.000 0.421 243 V N 5.448 125.393 119.914 0.051 0.000 2.378 243 V HA 0.891 5.011 4.120 0.000 0.000 0.288 243 V C 0.002 176.121 176.094 0.041 0.000 1.016 243 V CA -0.098 62.222 62.300 0.034 0.000 0.840 243 V CB 0.909 32.741 31.823 0.015 0.000 0.994 243 V HN 0.989 nan 8.190 nan 0.000 0.431 244 A N 4.084 126.933 122.820 0.048 0.000 2.475 244 A HA 0.829 5.149 4.320 0.000 0.000 0.301 244 A C -0.741 176.869 177.584 0.044 0.000 1.059 244 A CA -0.696 51.372 52.037 0.052 0.000 0.710 244 A CB 1.612 20.660 19.000 0.079 0.000 1.288 244 A HN 0.583 nan 8.150 nan 0.000 0.408 245 E N 1.145 121.370 120.200 0.040 0.000 2.194 245 E HA 0.428 4.778 4.350 0.000 0.000 0.284 245 E C -1.069 175.564 176.600 0.054 0.000 1.035 245 E CA -0.265 56.155 56.400 0.034 0.000 0.836 245 E CB 1.261 30.977 29.700 0.027 0.000 1.070 245 E HN 0.417 nan 8.360 nan 0.000 0.401 246 L N 2.639 123.890 121.223 0.046 0.000 2.352 246 L HA 0.204 4.544 4.340 0.000 0.000 0.269 246 L C 1.635 178.540 176.870 0.058 0.000 1.034 246 L CA -0.005 54.879 54.840 0.074 0.000 0.806 246 L CB 0.898 42.992 42.059 0.057 0.000 1.244 246 L HN 0.505 nan 8.230 nan 0.000 0.447 247 E N 0.766 121.015 120.200 0.082 0.000 2.014 247 E HA -0.084 4.266 4.350 0.000 0.000 0.190 247 E C 0.318 176.947 176.600 0.048 0.000 0.980 247 E CA 0.619 57.054 56.400 0.059 0.000 0.807 247 E CB 0.051 29.787 29.700 0.060 0.000 0.770 247 E HN 0.392 nan 8.360 nan 0.000 0.451 248 K N 1.997 122.443 120.400 0.076 0.000 2.355 248 K HA -0.015 4.305 4.320 0.000 0.000 0.270 248 K C -0.212 176.386 176.600 -0.004 0.000 1.003 248 K CA -0.008 56.316 56.287 0.062 0.000 0.957 248 K CB 0.730 33.318 32.500 0.146 0.000 0.939 248 K HN -0.074 nan 8.250 nan 0.000 0.482 249 E N 2.790 122.978 120.200 -0.018 0.000 2.289 249 E HA 0.204 4.554 4.350 0.000 0.000 0.278 249 E C -0.903 175.633 176.600 -0.106 0.000 1.032 249 E CA -0.708 55.659 56.400 -0.055 0.000 0.854 249 E CB 0.897 30.579 29.700 -0.030 0.000 1.046 249 E HN 0.418 nan 8.360 nan 0.000 0.409 250 V N 0.719 120.528 119.914 -0.174 0.000 3.181 250 V HA 0.692 4.812 4.120 0.000 0.000 0.308 250 V C -0.296 175.691 176.094 -0.179 0.000 1.214 250 V CA -0.539 61.613 62.300 -0.248 0.000 1.053 250 V CB 1.500 32.965 31.823 -0.598 0.000 1.069 250 V HN 0.772 nan 8.190 nan 0.000 0.441 251 T N -1.726 112.737 114.554 -0.152 0.000 2.949 251 T HA 0.613 4.963 4.350 0.000 0.000 0.287 251 T C 0.896 175.542 174.700 -0.090 0.000 1.034 251 T CA 0.016 62.061 62.100 -0.093 0.000 1.018 251 T CB 1.538 70.376 68.868 -0.050 0.000 1.135 251 T HN 0.783 nan 8.240 nan 0.000 0.532 252 V N 1.398 121.280 119.914 -0.052 0.000 2.255 252 V HA -0.163 3.957 4.120 0.000 0.000 0.247 252 V C 2.725 178.820 176.094 0.001 0.000 1.051 252 V CA 2.285 64.568 62.300 -0.028 0.000 1.018 252 V CB -1.110 30.706 31.823 -0.012 0.000 0.641 252 V HN 0.914 nan 8.190 nan 0.000 0.445 253 E N 0.187 120.392 120.200 0.008 0.000 2.070 253 E HA -0.242 4.108 4.350 0.000 0.000 0.197 253 E C 2.130 178.754 176.600 0.039 0.000 1.004 253 E CA 1.683 58.102 56.400 0.030 0.000 0.805 253 E CB -0.366 29.347 29.700 0.021 0.000 0.744 253 E HN 0.691 nan 8.360 nan 0.000 0.451 254 E N 0.043 120.255 120.200 0.020 0.000 2.038 254 E HA -0.172 4.178 4.350 0.000 0.000 0.195 254 E C 2.151 178.841 176.600 0.150 0.000 1.000 254 E CA 1.418 57.856 56.400 0.064 0.000 0.803 254 E CB -0.133 29.567 29.700 -0.001 0.000 0.750 254 E HN 0.053 nan 8.360 nan 0.000 0.448 255 V N 2.086 122.029 119.914 0.049 0.000 2.255 255 V HA -0.298 3.822 4.120 0.000 0.000 0.247 255 V C 1.955 178.166 176.094 0.194 0.000 1.051 255 V CA 1.946 64.336 62.300 0.149 0.000 1.018 255 V CB -0.570 31.260 31.823 0.012 0.000 0.641 255 V HN 0.277 nan 8.190 nan 0.000 0.445 256 N N 0.174 118.960 118.700 0.144 0.000 2.166 256 N HA -0.104 4.636 4.740 0.000 0.000 0.186 256 N C 1.832 177.370 175.510 0.046 0.000 1.019 256 N CA 1.592 54.767 53.050 0.207 0.000 0.856 256 N CB -0.490 38.161 38.487 0.273 0.000 0.993 256 N HN 0.509 nan 8.380 nan 0.000 0.426 257 A N 0.775 123.613 122.820 0.030 0.000 1.933 257 A HA 0.027 4.347 4.320 0.000 0.000 0.218 257 A C 2.341 179.897 177.584 -0.046 0.000 1.175 257 A CA 1.853 53.862 52.037 -0.045 0.000 0.628 257 A CB -0.723 18.284 19.000 0.011 0.000 0.814 257 A HN 0.312 nan 8.150 nan 0.000 0.444 258 A N -0.242 122.613 122.820 0.058 0.000 1.898 258 A HA 0.017 4.337 4.320 0.000 0.000 0.216 258 A C 2.159 179.743 177.584 -0.001 0.000 1.181 258 A CA 1.400 53.456 52.037 0.031 0.000 0.620 258 A CB -0.576 18.472 19.000 0.080 0.000 0.819 258 A HN 0.461 nan 8.150 nan 0.000 0.442 259 L N -0.607 120.644 121.223 0.047 0.000 2.046 259 L HA -0.180 4.160 4.340 0.000 0.000 0.208 259 L C 2.637 179.482 176.870 -0.042 0.000 1.077 259 L CA 1.890 56.773 54.840 0.071 0.000 0.747 259 L CB -0.433 41.736 42.059 0.184 0.000 0.896 259 L HN 0.444 nan 8.230 nan 0.000 0.432 260 K N 0.471 120.662 120.400 -0.349 0.000 2.097 260 K HA -0.171 4.149 4.320 0.000 0.000 0.206 260 K C 2.142 178.592 176.600 -0.249 0.000 1.049 260 K CA 1.290 57.200 56.287 -0.627 0.000 0.933 260 K CB -0.046 31.733 32.500 -1.201 0.000 0.717 260 K HN 0.265 nan 8.250 nan 0.000 0.442 261 A N 0.987 123.703 122.820 -0.172 0.000 1.930 261 A HA -0.063 4.257 4.320 0.000 0.000 0.217 261 A C 2.285 179.836 177.584 -0.054 0.000 1.175 261 A CA 1.716 53.697 52.037 -0.095 0.000 0.627 261 A CB -0.647 18.308 19.000 -0.075 0.000 0.815 261 A HN 0.466 nan 8.150 nan 0.000 0.443 262 A N -0.172 122.625 122.820 -0.039 0.000 1.930 262 A HA 0.216 4.536 4.320 0.000 0.000 0.217 262 A C 2.462 180.053 177.584 0.012 0.000 1.175 262 A CA 1.866 53.898 52.037 -0.008 0.000 0.627 262 A CB -0.900 18.107 19.000 0.011 0.000 0.815 262 A HN 1.009 nan 8.150 nan 0.000 0.443 263 A N -0.206 122.628 122.820 0.024 0.000 1.969 263 A HA -0.120 4.200 4.320 0.000 0.000 0.218 263 A C 1.826 179.431 177.584 0.035 0.000 1.169 263 A CA 1.515 53.585 52.037 0.055 0.000 0.635 263 A CB -0.370 18.696 19.000 0.110 0.000 0.810 263 A HN 0.630 nan 8.150 nan 0.000 0.445 264 E N -0.761 119.443 120.200 0.006 0.000 2.447 264 E HA 0.140 4.490 4.350 0.000 0.000 0.195 264 E C 1.407 178.007 176.600 -0.001 0.000 1.028 264 E CA 0.188 56.590 56.400 0.003 0.000 0.876 264 E CB 0.192 29.883 29.700 -0.014 0.000 0.885 264 E HN 0.573 nan 8.360 nan 0.000 0.500 265 G N 1.828 110.626 108.800 -0.004 0.000 3.441 265 G HA2 -0.091 3.870 3.960 0.000 0.000 0.195 265 G HA3 -0.091 3.870 3.960 0.000 0.000 0.195 265 G C 0.885 175.785 174.900 0.000 0.000 1.633 265 G CA 0.104 45.201 45.100 -0.006 0.000 0.895 265 G HN 0.193 nan 8.290 nan 0.000 0.654 266 E N -0.037 120.161 120.200 -0.003 0.000 2.273 266 E HA -0.075 4.275 4.350 0.000 0.000 0.198 266 E C 1.599 178.201 176.600 0.003 0.000 1.002 266 E CA 0.958 57.357 56.400 -0.001 0.000 0.828 266 E CB -0.209 29.487 29.700 -0.006 0.000 0.747 266 E HN 0.322 nan 8.360 nan 0.000 0.491 267 L N 0.656 121.885 121.223 0.010 0.000 2.857 267 L HA 0.213 4.553 4.340 0.000 0.000 0.249 267 L C 0.689 177.575 176.870 0.026 0.000 1.172 267 L CA -0.537 54.315 54.840 0.018 0.000 0.980 267 L CB 0.208 42.286 42.059 0.032 0.000 1.299 267 L HN 0.003 nan 8.230 nan 0.000 0.535 268 K N 1.064 121.478 120.400 0.022 0.000 2.491 268 K HA 0.103 4.423 4.320 0.000 0.000 0.279 268 K C 1.219 177.834 176.600 0.024 0.000 1.026 268 K CA 1.183 57.486 56.287 0.026 0.000 1.070 268 K CB 0.282 32.794 32.500 0.019 0.000 0.887 268 K HN 0.279 nan 8.250 nan 0.000 0.481 269 G N 3.684 112.502 108.800 0.030 0.000 2.241 269 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 269 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 269 G C 0.536 175.451 174.900 0.026 0.000 0.998 269 G CA 0.226 45.340 45.100 0.023 0.000 0.621 269 G HN 0.542 nan 8.290 nan 0.000 0.519 270 I N -0.766 119.823 120.570 0.032 0.000 3.366 270 I HA 0.445 4.615 4.170 0.000 0.000 0.267 270 I C 0.924 177.078 176.117 0.062 0.000 1.149 270 I CA 0.318 61.638 61.300 0.034 0.000 1.436 270 I CB -0.694 37.316 38.000 0.015 0.000 1.379 270 I HN 0.237 nan 8.210 nan 0.000 0.460 271 L N 1.294 122.561 121.223 0.074 0.000 2.317 271 L HA 0.770 5.110 4.340 0.000 0.000 0.281 271 L C -0.288 176.653 176.870 0.117 0.000 1.024 271 L CA -0.290 54.616 54.840 0.109 0.000 0.810 271 L CB 1.312 43.443 42.059 0.120 0.000 1.240 271 L HN 0.175 nan 8.230 nan 0.000 0.427 272 A N 3.989 126.894 122.820 0.143 0.000 2.386 272 A HA 0.691 5.011 4.320 0.000 0.000 0.308 272 A C -2.007 175.708 177.584 0.217 0.000 1.128 272 A CA -0.462 51.673 52.037 0.164 0.000 0.789 272 A CB 1.119 20.213 19.000 0.156 0.000 1.325 272 A HN 0.729 nan 8.150 nan 0.000 0.437 273 Y N 0.804 121.150 120.300 0.078 0.000 2.329 273 Y HA 0.591 5.141 4.550 0.000 0.000 0.328 273 Y C -0.230 175.722 175.900 0.086 0.000 0.992 273 Y CA -0.212 57.929 58.100 0.069 0.000 1.151 273 Y CB 1.803 40.291 38.460 0.047 0.000 1.150 273 Y HN 0.741 nan 8.280 nan 0.000 0.450 274 S N 4.370 119.894 115.700 -0.293 0.000 2.521 274 S HA 0.417 4.887 4.470 0.000 0.000 0.295 274 S C -0.444 173.967 174.600 -0.315 0.000 1.098 274 S CA -0.586 57.512 58.200 -0.171 0.000 0.999 274 S CB 1.217 64.455 63.200 0.064 0.000 1.034 274 S HN 0.860 nan 8.310 nan 0.000 0.483 275 E N 2.025 122.121 120.200 -0.173 0.000 2.558 275 E HA 0.171 4.521 4.350 0.000 0.000 0.205 275 E C -0.463 176.118 176.600 -0.031 0.000 1.006 275 E CA -0.199 56.132 56.400 -0.116 0.000 0.961 275 E CB 0.507 30.190 29.700 -0.029 0.000 1.044 275 E HN 0.572 nan 8.360 nan 0.000 0.465 276 E N 2.322 122.515 120.200 -0.013 0.000 2.231 276 E HA 0.169 4.519 4.350 0.000 0.000 0.277 276 E C -2.188 174.432 176.600 0.032 0.000 0.999 276 E CA -2.202 54.199 56.400 0.001 0.000 0.827 276 E CB 1.265 30.952 29.700 -0.022 0.000 1.101 276 E HN -0.020 nan 8.360 nan 0.000 0.393 277 P HA 0.212 nan 4.420 nan 0.000 0.238 277 P C -0.392 176.937 177.300 0.048 0.000 1.794 277 P CA 0.091 63.222 63.100 0.052 0.000 1.088 277 P CB 0.013 31.732 31.700 0.031 0.000 1.923 278 L N 2.160 123.431 121.223 0.079 0.000 2.397 278 L HA 0.682 5.022 4.340 0.000 0.000 0.266 278 L C 0.925 177.817 176.870 0.036 0.000 1.040 278 L CA -1.283 53.553 54.840 -0.006 0.000 0.800 278 L CB 1.382 43.362 42.059 -0.132 0.000 1.324 278 L HN 0.048 nan 8.230 nan 0.000 0.469 279 V N -3.390 116.443 119.914 -0.135 0.000 3.126 279 V HA 0.384 4.504 4.120 0.000 0.000 0.314 279 V C 0.859 176.670 176.094 -0.472 0.000 1.138 279 V CA -0.046 62.173 62.300 -0.134 0.000 1.034 279 V CB 1.424 33.234 31.823 -0.021 0.000 1.075 279 V HN 0.897 nan 8.190 nan 0.000 0.442 280 S N 0.560 116.031 115.700 -0.381 0.000 2.380 280 S HA -0.237 4.233 4.470 0.000 0.000 0.229 280 S C 1.769 176.234 174.600 -0.225 0.000 1.043 280 S CA 1.739 59.729 58.200 -0.350 0.000 1.038 280 S CB -0.716 62.518 63.200 0.058 0.000 0.872 280 S HN 0.809 nan 8.310 nan 0.000 0.456 281 R N 1.619 122.018 120.500 -0.168 0.000 2.127 281 R HA -0.024 4.316 4.340 0.000 0.000 0.238 281 R C 1.513 177.698 176.300 -0.191 0.000 1.134 281 R CA 1.414 57.428 56.100 -0.143 0.000 0.975 281 R CB -1.096 29.138 30.300 -0.110 0.000 0.865 281 R HN 0.575 nan 8.270 nan 0.000 0.447 282 D N -0.635 119.592 120.400 -0.287 0.000 2.350 282 D HA -0.138 4.502 4.640 0.000 0.000 0.216 282 D C 0.842 176.798 176.300 -0.573 0.000 0.968 282 D CA 0.971 54.719 54.000 -0.419 0.000 0.894 282 D CB -0.040 40.442 40.800 -0.529 0.000 0.909 282 D HN 0.312 nan 8.370 nan 0.000 0.520 283 Y N -0.104 119.995 120.300 -0.334 0.000 2.485 283 Y HA 0.138 4.688 4.550 0.000 0.000 0.260 283 Y C 0.553 176.374 175.900 -0.131 0.000 1.173 283 Y CA -0.709 57.240 58.100 -0.252 0.000 1.252 283 Y CB -0.047 38.213 38.460 -0.332 0.000 1.123 283 Y HN -0.231 nan 8.280 nan 0.000 0.524 284 N N 0.871 119.556 118.700 -0.026 0.000 2.431 284 N HA 0.308 5.048 4.740 0.000 0.000 0.265 284 N C 0.951 176.499 175.510 0.064 0.000 1.184 284 N CA 1.482 54.550 53.050 0.030 0.000 0.943 284 N CB 0.395 38.870 38.487 -0.020 0.000 1.080 284 N HN 0.498 nan 8.380 nan 0.000 0.477 285 G N 1.473 110.343 108.800 0.117 0.000 2.201 285 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 285 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 285 G C 0.173 175.064 174.900 -0.016 0.000 0.994 285 G CA 0.105 45.232 45.100 0.045 0.000 0.644 285 G HN 0.792 nan 8.290 nan 0.000 0.508 286 S N 1.201 116.916 115.700 0.025 0.000 2.544 286 S HA 0.405 4.875 4.470 0.000 0.000 0.290 286 S C 1.891 176.470 174.600 -0.034 0.000 1.276 286 S CA 1.375 59.594 58.200 0.031 0.000 1.075 286 S CB 0.719 64.023 63.200 0.175 0.000 0.849 286 S HN 1.179 nan 8.310 nan 0.000 0.494 287 T N 2.202 116.671 114.554 -0.140 0.000 3.067 287 T HA 0.115 4.466 4.350 0.000 0.000 0.257 287 T C 0.981 175.612 174.700 -0.114 0.000 1.105 287 T CA 0.435 62.347 62.100 -0.314 0.000 1.104 287 T CB -0.664 67.854 68.868 -0.584 0.000 0.925 287 T HN 0.626 nan 8.240 nan 0.000 0.498 288 V N 0.021 119.929 119.914 -0.010 0.000 3.441 288 V HA 0.455 4.575 4.120 0.000 0.000 0.300 288 V C 1.211 177.358 176.094 0.089 0.000 1.091 288 V CA -0.202 62.125 62.300 0.045 0.000 1.099 288 V CB 0.863 32.732 31.823 0.077 0.000 1.138 288 V HN 0.226 nan 8.190 nan 0.000 0.471 289 S N 0.063 115.818 115.700 0.091 0.000 2.486 289 S HA 0.214 4.684 4.470 0.000 0.000 0.220 289 S C 0.786 175.460 174.600 0.124 0.000 1.011 289 S CA 0.784 59.047 58.200 0.106 0.000 0.921 289 S CB 0.126 63.361 63.200 0.058 0.000 0.785 289 S HN 1.118 nan 8.310 nan 0.000 0.517 290 S N 0.964 116.745 115.700 0.134 0.000 2.605 290 S HA 0.422 4.892 4.470 0.000 0.000 0.279 290 S C -1.412 173.276 174.600 0.147 0.000 1.166 290 S CA -0.496 57.799 58.200 0.157 0.000 0.975 290 S CB 1.337 64.650 63.200 0.187 0.000 1.111 290 S HN 0.046 nan 8.310 nan 0.000 0.465 291 T N 5.848 120.478 114.554 0.127 0.000 2.791 291 T HA 0.435 4.785 4.350 0.000 0.000 0.288 291 T C -0.038 174.689 174.700 0.046 0.000 0.999 291 T CA -0.542 61.630 62.100 0.120 0.000 0.952 291 T CB 0.400 69.374 68.868 0.177 0.000 0.938 291 T HN 0.575 nan 8.240 nan 0.000 0.444 292 I N 3.307 123.880 120.570 0.005 0.000 2.533 292 I HA 0.070 4.240 4.170 0.000 0.000 0.284 292 I C 0.953 176.987 176.117 -0.139 0.000 1.109 292 I CA -0.094 61.132 61.300 -0.124 0.000 1.412 292 I CB 0.313 38.269 38.000 -0.073 0.000 1.396 292 I HN 0.693 nan 8.210 nan 0.000 0.543 293 D N 6.626 126.935 120.400 -0.151 0.000 2.522 293 D HA 0.245 4.885 4.640 0.000 0.000 0.218 293 D C 1.037 177.245 176.300 -0.153 0.000 1.149 293 D CA -0.156 53.804 54.000 -0.067 0.000 0.981 293 D CB 1.057 41.815 40.800 -0.070 0.000 1.041 293 D HN 0.668 nan 8.370 nan 0.000 0.518 294 A N 4.084 126.749 122.820 -0.260 0.000 1.948 294 A HA -0.189 4.131 4.320 0.000 0.000 0.220 294 A C 2.248 179.775 177.584 -0.096 0.000 1.177 294 A CA 0.955 52.854 52.037 -0.230 0.000 0.636 294 A CB -0.384 18.339 19.000 -0.461 0.000 0.815 294 A HN 0.694 nan 8.150 nan 0.000 0.449 295 L N -0.407 120.773 121.223 -0.073 0.000 2.265 295 L HA -0.136 4.204 4.340 0.000 0.000 0.215 295 L C 2.324 179.176 176.870 -0.030 0.000 1.117 295 L CA 1.259 56.082 54.840 -0.029 0.000 0.782 295 L CB -0.298 41.758 42.059 -0.006 0.000 0.914 295 L HN 0.296 nan 8.230 nan 0.000 0.441 296 S N -1.554 114.115 115.700 -0.052 0.000 2.528 296 S HA -0.002 4.468 4.470 0.000 0.000 0.219 296 S C 0.909 175.468 174.600 -0.068 0.000 0.985 296 S CA 0.063 58.225 58.200 -0.064 0.000 0.914 296 S CB -0.101 63.037 63.200 -0.103 0.000 0.776 296 S HN 0.349 nan 8.310 nan 0.000 0.526 297 T N 3.079 117.596 114.554 -0.062 0.000 2.908 297 T HA 0.216 4.566 4.350 0.000 0.000 0.301 297 T C -0.314 174.365 174.700 -0.035 0.000 1.019 297 T CA 0.728 62.799 62.100 -0.049 0.000 1.152 297 T CB 0.169 69.025 68.868 -0.020 0.000 0.966 297 T HN 0.277 nan 8.240 nan 0.000 0.540 298 M N 3.595 123.174 119.600 -0.036 0.000 2.371 298 M HA 0.594 5.074 4.480 0.000 0.000 0.287 298 M C -2.087 174.193 176.300 -0.033 0.000 1.149 298 M CA -0.700 54.582 55.300 -0.031 0.000 0.929 298 M CB 1.752 34.334 32.600 -0.030 0.000 1.683 298 M HN 0.374 nan 8.290 nan 0.000 0.470 299 V N 5.184 125.077 119.914 -0.035 0.000 2.841 299 V HA 0.621 4.741 4.120 0.000 0.000 0.310 299 V C -0.856 175.217 176.094 -0.034 0.000 1.090 299 V CA -0.605 61.670 62.300 -0.042 0.000 0.930 299 V CB 2.357 34.142 31.823 -0.063 0.000 1.014 299 V HN 0.799 nan 8.190 nan 0.000 0.425 300 I N 2.664 123.215 120.570 -0.032 0.000 2.465 300 I HA 0.481 4.651 4.170 0.000 0.000 0.291 300 I C 0.087 176.188 176.117 -0.027 0.000 1.014 300 I CA -0.459 60.826 61.300 -0.025 0.000 1.093 300 I CB 1.876 39.865 38.000 -0.018 0.000 1.267 300 I HN 0.645 nan 8.210 nan 0.000 0.431 301 D N 4.426 124.811 120.400 -0.024 0.000 3.018 301 D HA -0.213 4.427 4.640 0.000 0.000 0.224 301 D C 1.289 177.569 176.300 -0.032 0.000 1.185 301 D CA 1.699 55.685 54.000 -0.023 0.000 0.858 301 D CB -0.927 39.863 40.800 -0.017 0.000 1.112 301 D HN 1.161 nan 8.370 nan 0.000 0.415 302 G N -0.491 108.282 108.800 -0.045 0.000 2.186 302 G HA2 -0.417 3.543 3.960 0.000 0.000 0.266 302 G HA3 -0.417 3.543 3.960 0.000 0.000 0.266 302 G C 1.194 176.050 174.900 -0.072 0.000 0.982 302 G CA 1.264 46.325 45.100 -0.066 0.000 0.670 302 G HN 0.420 nan 8.290 nan 0.000 0.533 303 K N -1.353 119.017 120.400 -0.049 0.000 2.436 303 K HA 0.341 4.661 4.320 0.000 0.000 0.198 303 K C 1.092 177.676 176.600 -0.026 0.000 1.174 303 K CA 0.203 56.468 56.287 -0.036 0.000 0.951 303 K CB 0.379 32.869 32.500 -0.017 0.000 1.040 303 K HN 0.529 nan 8.250 nan 0.000 0.536 304 M N 1.736 121.321 119.600 -0.026 0.000 2.238 304 M HA 0.297 4.777 4.480 0.000 0.000 0.350 304 M C -1.200 175.086 176.300 -0.023 0.000 1.138 304 M CA -0.510 54.781 55.300 -0.015 0.000 1.040 304 M CB 1.644 34.238 32.600 -0.009 0.000 1.639 304 M HN -0.193 nan 8.290 nan 0.000 0.451 305 V N 5.124 125.032 119.914 -0.010 0.000 2.914 305 V HA 0.632 4.752 4.120 0.000 0.000 0.314 305 V C -1.546 174.549 176.094 0.003 0.000 1.084 305 V CA -0.679 61.613 62.300 -0.014 0.000 0.963 305 V CB 2.399 34.212 31.823 -0.015 0.000 1.025 305 V HN 0.932 nan 8.190 nan 0.000 0.432 306 K N 4.416 124.809 120.400 -0.013 0.000 2.413 306 K HA 0.745 5.065 4.320 0.000 0.000 0.257 306 K C -2.041 174.531 176.600 -0.047 0.000 0.946 306 K CA -0.510 55.765 56.287 -0.019 0.000 0.823 306 K CB 1.936 34.417 32.500 -0.032 0.000 1.109 306 K HN 0.545 nan 8.250 nan 0.000 0.427 307 V N 4.600 124.477 119.914 -0.060 0.000 2.487 307 V HA 0.374 4.494 4.120 0.000 0.000 0.298 307 V C -0.671 175.264 176.094 -0.264 0.000 1.028 307 V CA -0.906 61.282 62.300 -0.186 0.000 0.860 307 V CB 1.787 33.458 31.823 -0.252 0.000 0.991 307 V HN 0.526 nan 8.190 nan 0.000 0.427 308 V N 3.725 123.453 119.914 -0.311 0.000 2.417 308 V HA 0.651 4.771 4.120 0.000 0.000 0.291 308 V C 0.012 175.843 176.094 -0.439 0.000 1.024 308 V CA -0.145 61.951 62.300 -0.339 0.000 0.861 308 V CB 1.879 33.509 31.823 -0.321 0.000 0.985 308 V HN 0.857 nan 8.190 nan 0.000 0.436 309 S N 3.844 119.303 115.700 -0.403 0.000 2.538 309 S HA 0.676 5.146 4.470 0.000 0.000 0.288 309 S C -1.397 173.071 174.600 -0.220 0.000 1.108 309 S CA -0.581 57.437 58.200 -0.304 0.000 0.971 309 S CB 0.921 64.015 63.200 -0.177 0.000 1.041 309 S HN 0.554 nan 8.310 nan 0.000 0.483 310 W N 3.780 124.971 121.300 -0.182 0.000 2.381 310 W HA 0.608 5.268 4.660 0.000 0.000 0.329 310 W C -0.629 175.881 176.519 -0.015 0.000 1.157 310 W CA -0.418 56.761 57.345 -0.276 0.000 1.240 310 W CB 0.895 29.749 29.460 -1.011 0.000 1.199 310 W HN 0.657 nan 8.180 nan 0.000 0.579 311 Y N -0.137 120.223 120.300 0.101 0.000 2.390 311 Y HA 0.229 4.779 4.550 0.000 0.000 0.324 311 Y C -1.087 174.858 175.900 0.075 0.000 1.151 311 Y CA -2.193 55.954 58.100 0.078 0.000 1.053 311 Y CB 0.447 38.950 38.460 0.073 0.000 1.277 311 Y HN 0.350 nan 8.280 nan 0.000 0.432 312 D N 4.553 125.030 120.400 0.128 0.000 2.359 312 D HA 0.008 4.648 4.640 0.000 0.000 0.250 312 D C 0.789 177.148 176.300 0.099 0.000 1.264 312 D CA 0.258 54.293 54.000 0.059 0.000 0.911 312 D CB 0.549 41.419 40.800 0.118 0.000 1.056 312 D HN 0.855 nan 8.370 nan 0.000 0.499 313 N N 3.611 122.282 118.700 -0.050 0.000 2.205 313 N HA -0.220 4.520 4.740 0.000 0.000 0.186 313 N C 0.824 176.429 175.510 0.158 0.000 1.015 313 N CA 1.107 54.208 53.050 0.086 0.000 0.862 313 N CB 0.019 38.438 38.487 -0.113 0.000 0.986 313 N HN 0.567 nan 8.380 nan 0.000 0.429 314 E N 0.226 120.509 120.200 0.137 0.000 2.042 314 E HA -0.011 4.339 4.350 0.000 0.000 0.189 314 E C 1.815 178.530 176.600 0.191 0.000 0.974 314 E CA 1.305 57.809 56.400 0.174 0.000 0.806 314 E CB -0.069 29.758 29.700 0.213 0.000 0.769 314 E HN 0.361 nan 8.360 nan 0.000 0.451 315 T N 0.636 115.282 114.554 0.153 0.000 2.668 315 T HA -0.100 4.250 4.350 0.000 0.000 0.262 315 T C 1.969 176.806 174.700 0.228 0.000 1.045 315 T CA 1.203 63.389 62.100 0.143 0.000 1.152 315 T CB -0.802 68.086 68.868 0.033 0.000 0.864 315 T HN 0.332 nan 8.240 nan 0.000 0.419 316 G N 0.356 109.267 108.800 0.185 0.000 2.553 316 G HA2 -0.318 3.642 3.960 0.000 0.000 0.218 316 G HA3 -0.318 3.642 3.960 0.000 0.000 0.218 316 G C 1.403 176.437 174.900 0.223 0.000 1.195 316 G CA 1.235 46.443 45.100 0.180 0.000 0.779 316 G HN 0.534 nan 8.290 nan 0.000 0.577 317 Y N 1.859 122.241 120.300 0.138 0.000 2.165 317 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 317 Y C 3.171 179.124 175.900 0.090 0.000 1.155 317 Y CA 1.969 60.133 58.100 0.107 0.000 1.164 317 Y CB -0.165 38.364 38.460 0.115 0.000 0.978 317 Y HN 0.237 nan 8.280 nan 0.000 0.513 318 S N -0.907 114.924 115.700 0.217 0.000 2.402 318 S HA -0.186 4.285 4.470 0.000 0.000 0.229 318 S C 1.719 176.291 174.600 -0.046 0.000 1.021 318 S CA 1.174 59.421 58.200 0.077 0.000 0.974 318 S CB -0.468 62.789 63.200 0.095 0.000 0.800 318 S HN 0.621 nan 8.310 nan 0.000 0.484 319 H N 0.671 119.720 119.070 -0.036 0.000 2.462 319 H HA 0.131 4.687 4.556 0.000 0.000 0.292 319 H C 2.051 177.323 175.328 -0.092 0.000 1.049 319 H CA 0.776 56.793 56.048 -0.051 0.000 1.334 319 H CB 0.172 29.919 29.762 -0.025 0.000 1.404 319 H HN 0.140 nan 8.280 nan 0.000 0.544 320 R N 0.545 121.023 120.500 -0.036 0.000 2.115 320 R HA -0.044 4.296 4.340 0.000 0.000 0.226 320 R C 2.383 178.549 176.300 -0.223 0.000 1.100 320 R CA 0.297 56.313 56.100 -0.140 0.000 0.980 320 R CB -0.739 29.439 30.300 -0.204 0.000 0.875 320 R HN 0.164 nan 8.270 nan 0.000 0.445 321 V N 0.559 120.300 119.914 -0.288 0.000 2.343 321 V HA -0.179 3.941 4.120 0.000 0.000 0.247 321 V C 2.464 178.464 176.094 -0.157 0.000 1.051 321 V CA 1.431 63.579 62.300 -0.254 0.000 1.036 321 V CB -0.366 31.330 31.823 -0.211 0.000 0.654 321 V HN 0.004 nan 8.190 nan 0.000 0.451 322 V N 0.039 119.870 119.914 -0.139 0.000 2.427 322 V HA -0.212 3.908 4.120 0.000 0.000 0.248 322 V C 2.256 178.299 176.094 -0.084 0.000 1.051 322 V CA 1.967 64.197 62.300 -0.117 0.000 1.048 322 V CB -0.670 31.065 31.823 -0.147 0.000 0.666 322 V HN 0.543 nan 8.190 nan 0.000 0.456 323 D N 0.080 120.436 120.400 -0.073 0.000 2.104 323 D HA -0.170 4.470 4.640 0.000 0.000 0.194 323 D C 1.969 178.248 176.300 -0.036 0.000 0.994 323 D CA 1.261 55.236 54.000 -0.042 0.000 0.830 323 D CB -0.380 40.391 40.800 -0.049 0.000 0.959 323 D HN 0.342 nan 8.370 nan 0.000 0.452 324 L N 0.780 121.949 121.223 -0.091 0.000 2.083 324 L HA -0.092 4.248 4.340 0.000 0.000 0.209 324 L C 2.079 178.909 176.870 -0.067 0.000 1.083 324 L CA 1.787 56.569 54.840 -0.097 0.000 0.752 324 L CB -0.700 41.264 42.059 -0.159 0.000 0.899 324 L HN -0.015 nan 8.230 nan 0.000 0.433 325 A N -0.594 122.176 122.820 -0.083 0.000 1.902 325 A HA -0.074 4.246 4.320 0.000 0.000 0.217 325 A C 2.442 179.992 177.584 -0.056 0.000 1.181 325 A CA 1.742 53.730 52.037 -0.083 0.000 0.623 325 A CB -1.116 17.830 19.000 -0.091 0.000 0.818 325 A HN 0.566 nan 8.150 nan 0.000 0.443 326 A N -1.608 121.194 122.820 -0.031 0.000 1.898 326 A HA -0.070 4.250 4.320 0.000 0.000 0.216 326 A C 2.136 179.725 177.584 0.009 0.000 1.181 326 A CA 1.578 53.605 52.037 -0.015 0.000 0.620 326 A CB -0.841 18.156 19.000 -0.005 0.000 0.819 326 A HN 0.673 nan 8.150 nan 0.000 0.442 327 Y N 0.648 120.894 120.300 -0.090 0.000 2.128 327 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 327 Y C 2.057 177.899 175.900 -0.095 0.000 1.154 327 Y CA 1.993 60.044 58.100 -0.081 0.000 1.149 327 Y CB -0.269 38.130 38.460 -0.103 0.000 0.976 327 Y HN 0.278 nan 8.280 nan 0.000 0.505 328 I N -0.184 120.340 120.570 -0.077 0.000 2.226 328 I HA -0.352 3.818 4.170 0.000 0.000 0.245 328 I C 2.658 178.735 176.117 -0.066 0.000 1.100 328 I CA 1.215 62.398 61.300 -0.196 0.000 1.374 328 I CB -0.809 37.028 38.000 -0.272 0.000 1.057 328 I HN 0.340 nan 8.210 nan 0.000 0.413 329 A N 0.868 123.650 122.820 -0.062 0.000 1.902 329 A HA -0.243 4.077 4.320 0.000 0.000 0.217 329 A C 2.471 180.025 177.584 -0.050 0.000 1.181 329 A CA 2.238 54.251 52.037 -0.040 0.000 0.623 329 A CB -0.926 18.048 19.000 -0.043 0.000 0.818 329 A HN 0.535 nan 8.150 nan 0.000 0.443 330 S N -0.937 114.710 115.700 -0.088 0.000 2.469 330 S HA -0.101 4.369 4.470 0.000 0.000 0.238 330 S C 1.582 176.112 174.600 -0.115 0.000 0.998 330 S CA 1.639 59.776 58.200 -0.105 0.000 0.957 330 S CB -0.188 62.929 63.200 -0.137 0.000 0.764 330 S HN 0.390 nan 8.310 nan 0.000 0.514 331 K N 1.408 121.744 120.400 -0.106 0.000 2.426 331 K HA 0.375 4.695 4.320 0.000 0.000 0.193 331 K C 0.688 177.290 176.600 0.003 0.000 1.028 331 K CA 0.575 56.833 56.287 -0.048 0.000 1.047 331 K CB -0.001 32.549 32.500 0.084 0.000 0.821 331 K HN 0.618 nan 8.250 nan 0.000 0.513 332 G N 0.528 109.331 108.800 0.005 0.000 3.055 332 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 332 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 332 G C -1.235 173.689 174.900 0.040 0.000 1.087 332 G CA -0.856 44.251 45.100 0.012 0.000 0.779 332 G HN -0.017 nan 8.290 nan 0.000 0.599 333 L N 0.000 121.239 121.223 0.027 0.000 2.949 333 L HA 0.000 4.340 4.340 0.000 0.000 0.249 333 L CA 0.000 54.861 54.840 0.036 0.000 0.813 333 L CB 0.000 42.072 42.059 0.021 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502