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 3mx3_1_A DATA FIRST_RESID 35 DATA SEQUENCE KVTSSLLATG LLLDITSSSA SKSFIYDELL AKQXAWGESX EDYQYNVFGR DATA SEQUENCE SGFGGYTTLI NAQKXVESVS DDNVNAYDGL AHFIKAYKIF YXSXEXGDLP DATA SEQUENCE YEEALQGELG LVRPKYNTQK EVXNFILSDL ETAYELFSTA KDFDGDPILG DATA SEQUENCE GSISKWKKAT TAFQLKVLXH LSKKESDADL KVKERFARIV ASGSLXESNE DATA SEQUENCE DNLQXKYAXX ANTVYPFHNT NTKHAGYAXL STXLIDKFKA TGDIRXFYYA DATA SEQUENCE KPAKAKLNEG VTADSWDAYI GTDPSLPFEQ IEKAYATEQY SGFNARYTDY DATA SEQUENCE PSGEPVVRLG YAEQNFILAE AAVRGWISGD ASAYYKKAIR AHXEFIASNT DATA SEQUENCE PDEEVYHHGH PITEEAIAAF LETPAIQLSG EKEEDIEKIL TQRYLASFXQ DATA SEQUENCE HPYDVYYDYR RTGYPVLPIN PATNRNTXND RLPXRWXYPK SESDYNLEHQ DATA SEQUENCE NEALERQFGG VDDVNKLXWI LQ 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 35 K HA 0.000 nan 4.320 nan 0.000 0.191 35 K C 0.000 176.588 176.600 -0.019 0.000 0.988 35 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 35 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 36 V N 3.216 123.114 119.914 -0.026 0.000 2.524 36 V HA 0.677 4.796 4.120 -0.001 0.000 0.297 36 V C -0.359 175.706 176.094 -0.048 0.000 1.035 36 V CA 0.006 62.285 62.300 -0.034 0.000 0.867 36 V CB 1.057 32.860 31.823 -0.033 0.000 1.004 36 V HN 1.169 nan 8.190 nan 0.000 0.426 37 T N 0.274 114.795 114.554 -0.056 0.000 2.907 37 T HA 0.444 4.794 4.350 -0.001 0.000 0.290 37 T C 1.004 175.629 174.700 -0.124 0.000 1.066 37 T CA -0.134 61.915 62.100 -0.084 0.000 1.012 37 T CB 1.918 70.748 68.868 -0.064 0.000 1.184 37 T HN 0.282 nan 8.240 nan 0.000 0.522 38 S N 0.825 116.390 115.700 -0.225 0.000 2.359 38 S HA -0.135 4.335 4.470 -0.001 0.000 0.224 38 S C 2.229 176.677 174.600 -0.252 0.000 1.035 38 S CA 1.611 59.580 58.200 -0.384 0.000 1.018 38 S CB -0.752 61.952 63.200 -0.826 0.000 0.876 38 S HN 0.796 nan 8.310 nan 0.000 0.448 39 S N 1.280 116.894 115.700 -0.143 0.000 2.359 39 S HA -0.078 4.392 4.470 -0.001 0.000 0.223 39 S C 1.815 176.455 174.600 0.067 0.000 1.039 39 S CA 1.244 59.489 58.200 0.075 0.000 1.042 39 S CB -0.534 62.716 63.200 0.084 0.000 0.915 39 S HN 0.428 nan 8.310 nan 0.000 0.439 40 L N 0.780 122.012 121.223 0.015 0.000 2.046 40 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 40 L C 2.426 179.307 176.870 0.018 0.000 1.077 40 L CA 1.083 55.933 54.840 0.016 0.000 0.747 40 L CB -0.477 41.581 42.059 -0.002 0.000 0.896 40 L HN 0.347 nan 8.230 nan 0.000 0.432 41 L N -0.713 120.509 121.223 -0.002 0.000 2.093 41 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 41 L C 2.861 179.754 176.870 0.037 0.000 1.085 41 L CA 1.034 55.875 54.840 0.002 0.000 0.755 41 L CB -0.727 41.314 42.059 -0.030 0.000 0.904 41 L HN 0.233 nan 8.230 nan 0.000 0.435 42 A N -0.203 122.665 122.820 0.080 0.000 1.883 42 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 42 A C 2.383 180.043 177.584 0.126 0.000 1.186 42 A CA 2.495 54.621 52.037 0.148 0.000 0.624 42 A CB -1.040 18.148 19.000 0.314 0.000 0.822 42 A HN 0.388 nan 8.150 nan 0.000 0.444 43 T N -0.144 114.476 114.554 0.109 0.000 2.684 43 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 43 T C 1.984 176.717 174.700 0.055 0.000 1.036 43 T CA 1.659 63.806 62.100 0.078 0.000 1.148 43 T CB -0.833 68.069 68.868 0.057 0.000 0.863 43 T HN 0.624 nan 8.240 nan 0.000 0.436 44 G N 1.412 110.238 108.800 0.043 0.000 2.476 44 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.218 44 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.218 44 G C 1.503 176.425 174.900 0.036 0.000 1.164 44 G CA 0.752 45.870 45.100 0.031 0.000 0.768 44 G HN 0.457 nan 8.290 nan 0.000 0.560 45 L N -0.288 120.961 121.223 0.045 0.000 2.056 45 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 45 L C 2.911 179.817 176.870 0.059 0.000 1.078 45 L CA 0.492 55.360 54.840 0.048 0.000 0.749 45 L CB -0.366 41.723 42.059 0.049 0.000 0.901 45 L HN 0.171 nan 8.230 nan 0.000 0.433 46 L N -0.671 120.598 121.223 0.077 0.000 2.093 46 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 46 L C 2.457 179.357 176.870 0.051 0.000 1.085 46 L CA 1.017 55.912 54.840 0.091 0.000 0.755 46 L CB -0.339 41.803 42.059 0.139 0.000 0.904 46 L HN 0.238 nan 8.230 nan 0.000 0.435 47 L N -0.472 120.774 121.223 0.037 0.000 2.083 47 L HA -0.249 4.090 4.340 -0.001 0.000 0.209 47 L C 2.153 179.034 176.870 0.017 0.000 1.083 47 L CA 1.387 56.237 54.840 0.016 0.000 0.752 47 L CB -0.600 41.465 42.059 0.011 0.000 0.899 47 L HN 0.312 nan 8.230 nan 0.000 0.433 48 D N 0.453 120.868 120.400 0.025 0.000 2.104 48 D HA -0.213 4.426 4.640 -0.001 0.000 0.194 48 D C 2.088 178.407 176.300 0.033 0.000 0.994 48 D CA 1.187 55.204 54.000 0.027 0.000 0.830 48 D CB 0.171 40.990 40.800 0.032 0.000 0.959 48 D HN 0.084 nan 8.370 nan 0.000 0.452 49 I N 0.285 120.871 120.570 0.025 0.000 2.676 49 I HA -0.090 4.079 4.170 -0.001 0.000 0.259 49 I C 2.079 178.203 176.117 0.011 0.000 1.194 49 I CA 1.369 62.671 61.300 0.003 0.000 1.473 49 I CB -1.119 36.819 38.000 -0.103 0.000 1.096 49 I HN 0.295 nan 8.210 nan 0.000 0.443 50 T N -3.253 111.308 114.554 0.012 0.000 2.985 50 T HA 0.128 4.477 4.350 -0.001 0.000 0.254 50 T C 0.947 175.659 174.700 0.019 0.000 1.021 50 T CA 0.008 62.116 62.100 0.012 0.000 0.957 50 T CB -0.192 68.668 68.868 -0.013 0.000 1.047 50 T HN 0.254 nan 8.240 nan 0.000 0.511 51 S N 1.430 117.141 115.700 0.017 0.000 2.593 51 S HA 0.611 5.081 4.470 -0.001 0.000 0.269 51 S C -0.123 174.491 174.600 0.024 0.000 1.334 51 S CA -0.589 57.621 58.200 0.017 0.000 1.015 51 S CB 0.996 64.199 63.200 0.005 0.000 0.912 51 S HN 0.328 nan 8.310 nan 0.000 0.541 52 S N 0.877 116.572 115.700 -0.007 0.000 2.599 52 S HA 0.597 5.066 4.470 -0.001 0.000 0.294 52 S C -0.409 174.098 174.600 -0.155 0.000 1.094 52 S CA -0.770 57.398 58.200 -0.055 0.000 0.931 52 S CB 1.734 64.859 63.200 -0.126 0.000 1.093 52 S HN 0.853 nan 8.310 nan 0.000 0.488 53 S N 1.079 116.697 115.700 -0.137 0.000 2.545 53 S HA 0.463 4.933 4.470 -0.001 0.000 0.275 53 S C 0.429 174.875 174.600 -0.257 0.000 1.299 53 S CA -0.627 57.484 58.200 -0.148 0.000 1.048 53 S CB 0.496 63.642 63.200 -0.090 0.000 0.938 53 S HN 0.832 nan 8.310 nan 0.000 0.496 54 A N 4.074 126.780 122.820 -0.189 0.000 2.916 54 A HA 0.501 4.821 4.320 -0.001 0.000 0.254 54 A C 0.526 178.100 177.584 -0.016 0.000 1.544 54 A CA -0.101 51.845 52.037 -0.151 0.000 1.224 54 A CB -1.098 17.830 19.000 -0.121 0.000 1.012 54 A HN 0.997 nan 8.150 nan 0.000 0.636 55 S N -1.221 114.507 115.700 0.046 0.000 2.688 55 S HA 0.404 4.873 4.470 -0.001 0.000 0.275 55 S C 0.678 175.383 174.600 0.175 0.000 1.175 55 S CA -0.190 58.051 58.200 0.067 0.000 0.818 55 S CB 0.856 64.032 63.200 -0.040 0.000 1.157 55 S HN 0.419 nan 8.310 nan 0.000 0.482 56 K N 0.454 120.895 120.400 0.068 0.000 2.360 56 K HA -0.072 4.248 4.320 -0.001 0.000 0.201 56 K C 1.790 178.098 176.600 -0.486 0.000 1.046 56 K CA 1.810 58.079 56.287 -0.030 0.000 0.945 56 K CB -0.685 31.747 32.500 -0.113 0.000 0.750 56 K HN 0.631 nan 8.250 nan 0.000 0.464 57 S N 0.946 116.211 115.700 -0.725 0.000 2.420 57 S HA -0.214 4.255 4.470 -0.001 0.000 0.237 57 S C 1.751 176.022 174.600 -0.548 0.000 1.023 57 S CA 0.773 58.250 58.200 -1.206 0.000 0.991 57 S CB -0.794 62.035 63.200 -0.618 0.000 0.792 57 S HN 0.406 nan 8.310 nan 0.000 0.488 58 F N 3.380 123.056 119.950 -0.456 0.000 2.184 58 F HA -0.090 4.437 4.527 -0.001 0.000 0.301 58 F C 1.491 177.021 175.800 -0.451 0.000 1.076 58 F CA 1.137 58.863 58.000 -0.456 0.000 1.295 58 F CB -0.410 38.210 39.000 -0.633 0.000 1.026 58 F HN 0.396 nan 8.300 nan 0.000 0.494 59 I N -3.915 116.434 120.570 -0.367 0.000 4.018 59 I HA 0.111 4.280 4.170 -0.001 0.000 0.337 59 I C 1.376 177.393 176.117 -0.168 0.000 1.327 59 I CA -0.065 61.047 61.300 -0.313 0.000 1.100 59 I CB -1.588 36.390 38.000 -0.036 0.000 1.025 59 I HN -0.119 nan 8.210 nan 0.000 0.396 60 Y N 2.856 122.978 120.300 -0.296 0.000 2.151 60 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 60 Y C 2.353 177.959 175.900 -0.490 0.000 1.166 60 Y CA 1.525 59.441 58.100 -0.307 0.000 1.163 60 Y CB -0.998 37.293 38.460 -0.282 0.000 0.974 60 Y HN 0.502 nan 8.280 nan 0.000 0.511 61 D N -0.346 119.699 120.400 -0.592 0.000 2.183 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.203 61 D C 1.516 177.583 176.300 -0.389 0.000 0.969 61 D CA 1.099 54.607 54.000 -0.820 0.000 0.842 61 D CB -0.394 39.540 40.800 -1.443 0.000 0.957 61 D HN 0.243 nan 8.370 nan 0.000 0.484 62 E N 0.560 120.579 120.200 -0.302 0.000 2.106 62 E HA 0.001 4.350 4.350 -0.001 0.000 0.192 62 E C 2.348 178.927 176.600 -0.034 0.000 0.984 62 E CA 0.460 56.780 56.400 -0.133 0.000 0.806 62 E CB -0.308 29.341 29.700 -0.085 0.000 0.750 62 E HN 0.330 nan 8.360 nan 0.000 0.458 63 L N -0.122 121.088 121.223 -0.021 0.000 2.056 63 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 63 L C 2.295 179.179 176.870 0.024 0.000 1.078 63 L CA 0.568 55.430 54.840 0.038 0.000 0.749 63 L CB -0.439 41.670 42.059 0.084 0.000 0.901 63 L HN 0.217 nan 8.230 nan 0.000 0.433 64 L N 0.584 121.808 121.223 0.003 0.000 2.017 64 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 64 L C 2.447 179.331 176.870 0.022 0.000 1.073 64 L CA 2.085 56.945 54.840 0.033 0.000 0.745 64 L CB -0.715 41.324 42.059 -0.033 0.000 0.894 64 L HN 0.142 nan 8.230 nan 0.000 0.432 65 A N -1.315 121.516 122.820 0.019 0.000 2.239 65 A HA -0.022 4.298 4.320 -0.001 0.000 0.209 65 A C 0.862 178.510 177.584 0.108 0.000 1.171 65 A CA 0.438 52.522 52.037 0.078 0.000 0.768 65 A CB -0.395 18.633 19.000 0.047 0.000 0.790 65 A HN 0.479 nan 8.150 nan 0.000 0.478 66 K N -0.672 119.758 120.400 0.049 0.000 3.129 66 K HA -0.176 4.143 4.320 -0.001 0.000 0.273 66 K C -0.190 176.476 176.600 0.110 0.000 1.123 66 K CA 1.051 57.370 56.287 0.053 0.000 0.800 66 K CB -2.188 30.322 32.500 0.015 0.000 1.238 66 K HN 0.832 nan 8.250 nan 0.000 0.492 70 W N 1.242 122.593 121.300 0.085 0.000 2.715 70 W HA 0.501 5.160 4.660 -0.001 0.000 0.331 70 W C 0.350 176.899 176.519 0.049 0.000 1.031 70 W CA 0.030 57.416 57.345 0.067 0.000 1.237 70 W CB 2.069 31.587 29.460 0.097 0.000 1.378 70 W HN 1.132 nan 8.180 nan 0.000 0.454 71 G N 1.718 110.175 108.800 -0.571 0.000 2.777 71 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.211 71 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.211 71 G C 0.941 175.475 174.900 -0.610 0.000 1.149 71 G CA 0.303 44.997 45.100 -0.676 0.000 0.785 71 G HN 0.670 nan 8.290 nan 0.000 0.536 72 E N 0.278 119.927 120.200 -0.920 0.000 2.107 72 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 72 E C 0.905 177.353 176.600 -0.252 0.000 0.982 72 E CA 1.132 56.928 56.400 -1.006 0.000 0.809 72 E CB 0.201 29.035 29.700 -1.443 0.000 0.756 72 E HN 0.464 nan 8.360 nan 0.000 0.459 76 D N 0.547 120.873 120.400 -0.122 0.000 2.116 76 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 76 D C 1.404 177.600 176.300 -0.174 0.000 0.998 76 D CA 1.674 55.562 54.000 -0.186 0.000 0.836 76 D CB 0.080 40.655 40.800 -0.374 0.000 0.951 76 D HN 0.427 nan 8.370 nan 0.000 0.449 77 Y N 0.679 120.904 120.300 -0.126 0.000 2.439 77 Y HA -0.038 4.512 4.550 -0.001 0.000 0.292 77 Y C 2.515 178.386 175.900 -0.047 0.000 1.130 77 Y CA 0.564 58.616 58.100 -0.081 0.000 1.254 77 Y CB -0.221 38.144 38.460 -0.159 0.000 1.000 77 Y HN 0.028 nan 8.280 nan 0.000 0.554 78 Q N -0.869 118.970 119.800 0.066 0.000 2.049 78 Q HA -0.177 4.163 4.340 -0.001 0.000 0.198 78 Q C 0.647 176.490 176.000 -0.262 0.000 0.971 78 Q CA 1.578 57.324 55.803 -0.095 0.000 0.833 78 Q CB -0.166 28.500 28.738 -0.120 0.000 0.896 78 Q HN 0.549 nan 8.270 nan 0.000 0.434 79 Y N 0.633 120.942 120.300 0.015 0.000 2.532 79 Y HA 0.244 4.794 4.550 -0.001 0.000 0.283 79 Y C -0.338 175.548 175.900 -0.024 0.000 1.181 79 Y CA -0.275 57.824 58.100 -0.001 0.000 1.256 79 Y CB 0.490 38.943 38.460 -0.013 0.000 1.112 79 Y HN 0.169 nan 8.280 nan 0.000 0.521 80 N N -0.713 118.026 118.700 0.065 0.000 2.816 80 N HA -0.140 4.600 4.740 -0.001 0.000 0.247 80 N C -1.208 174.289 175.510 -0.022 0.000 1.100 80 N CA 0.428 53.488 53.050 0.016 0.000 0.687 80 N CB -1.696 36.769 38.487 -0.036 0.000 1.003 80 N HN 0.054 nan 8.380 nan 0.000 0.554 81 V N 1.538 121.448 119.914 -0.007 0.000 2.350 81 V HA 0.518 4.637 4.120 -0.001 0.000 0.276 81 V C 0.185 176.300 176.094 0.036 0.000 1.028 81 V CA -0.383 61.899 62.300 -0.031 0.000 0.860 81 V CB 0.856 32.630 31.823 -0.080 0.000 0.990 81 V HN 0.066 nan 8.190 nan 0.000 0.453 82 F N 2.633 122.441 119.950 -0.237 0.000 2.507 82 F HA 0.875 5.402 4.527 -0.001 0.000 0.327 82 F C 0.819 176.570 175.800 -0.080 0.000 1.068 82 F CA -0.656 57.217 58.000 -0.212 0.000 0.965 82 F CB 2.155 40.935 39.000 -0.367 0.000 1.192 82 F HN 0.565 nan 8.300 nan 0.000 0.476 83 G N 1.733 110.652 108.800 0.199 0.000 3.302 83 G HA2 0.487 4.446 3.960 -0.001 0.000 0.170 83 G HA3 0.487 4.446 3.960 -0.001 0.000 0.170 83 G C -0.821 174.235 174.900 0.260 0.000 1.119 83 G CA -0.844 44.351 45.100 0.159 0.000 0.826 83 G HN 0.420 nan 8.290 nan 0.000 0.646 84 R N -0.015 120.593 120.500 0.180 0.000 2.457 84 R HA 0.621 4.960 4.340 -0.001 0.000 0.284 84 R C -0.038 176.322 176.300 0.101 0.000 1.024 84 R CA -0.283 55.916 56.100 0.166 0.000 1.025 84 R CB 1.736 32.098 30.300 0.104 0.000 1.063 84 R HN 0.406 nan 8.270 nan 0.000 0.493 85 S N -0.305 115.433 115.700 0.062 0.000 2.647 85 S HA 0.706 5.175 4.470 -0.001 0.000 0.284 85 S C -0.160 174.458 174.600 0.030 0.000 1.134 85 S CA -0.473 57.664 58.200 -0.104 0.000 1.027 85 S CB 1.255 64.305 63.200 -0.250 0.000 1.180 85 S HN 0.675 nan 8.310 nan 0.000 0.521 86 G N -0.235 108.599 108.800 0.058 0.000 2.569 86 G HA2 0.620 4.579 3.960 -0.001 0.000 0.300 86 G HA3 0.620 4.579 3.960 -0.001 0.000 0.300 86 G C -1.225 173.912 174.900 0.395 0.000 1.269 86 G CA -0.395 44.798 45.100 0.155 0.000 0.959 86 G HN 0.516 nan 8.290 nan 0.000 0.478 87 F N 1.335 121.357 119.950 0.119 0.000 2.684 87 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 87 F C 2.112 178.001 175.800 0.148 0.000 1.120 87 F CA -0.749 57.367 58.000 0.194 0.000 1.332 87 F CB 0.603 39.788 39.000 0.309 0.000 0.986 87 F HN 0.569 nan 8.300 nan 0.000 0.524 88 G N 0.371 109.301 108.800 0.216 0.000 2.475 88 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.220 88 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.220 88 G C 2.060 176.994 174.900 0.057 0.000 1.125 88 G CA 0.950 46.123 45.100 0.121 0.000 0.755 88 G HN 0.494 nan 8.290 nan 0.000 0.565 89 G N -0.039 108.742 108.800 -0.032 0.000 2.475 89 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.220 89 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.220 89 G C 1.542 176.343 174.900 -0.164 0.000 1.125 89 G CA 0.997 46.017 45.100 -0.133 0.000 0.755 89 G HN 0.480 nan 8.290 nan 0.000 0.565 90 Y N 1.511 121.768 120.300 -0.072 0.000 2.421 90 Y HA -0.087 4.462 4.550 -0.001 0.000 0.292 90 Y C 3.211 179.074 175.900 -0.062 0.000 1.136 90 Y CA 1.383 59.420 58.100 -0.104 0.000 1.255 90 Y CB -0.621 37.759 38.460 -0.133 0.000 0.991 90 Y HN 0.307 nan 8.280 nan 0.000 0.552 91 T N -3.452 111.170 114.554 0.112 0.000 2.977 91 T HA -0.190 4.159 4.350 -0.001 0.000 0.271 91 T C 1.815 176.531 174.700 0.026 0.000 1.105 91 T CA 1.496 63.633 62.100 0.062 0.000 1.116 91 T CB -0.899 68.002 68.868 0.056 0.000 0.878 91 T HN 0.487 nan 8.240 nan 0.000 0.509 92 T N 0.319 114.881 114.554 0.014 0.000 2.995 92 T HA 0.180 4.529 4.350 -0.001 0.000 0.269 92 T C 1.940 176.630 174.700 -0.016 0.000 1.091 92 T CA 0.346 62.446 62.100 -0.001 0.000 1.128 92 T CB -0.680 68.188 68.868 0.000 0.000 0.891 92 T HN 0.417 nan 8.240 nan 0.000 0.492 93 L N 0.067 121.278 121.223 -0.019 0.000 2.046 93 L HA 0.023 4.363 4.340 -0.001 0.000 0.208 93 L C 2.718 179.559 176.870 -0.050 0.000 1.077 93 L CA 1.389 56.202 54.840 -0.046 0.000 0.747 93 L CB -0.608 41.425 42.059 -0.043 0.000 0.896 93 L HN 0.241 nan 8.230 nan 0.000 0.432 94 I N 0.024 120.573 120.570 -0.034 0.000 2.252 94 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 94 I C 2.217 178.311 176.117 -0.038 0.000 1.102 94 I CA 1.012 62.290 61.300 -0.037 0.000 1.385 94 I CB -0.302 37.681 38.000 -0.028 0.000 1.064 94 I HN 0.344 nan 8.210 nan 0.000 0.414 95 N N 1.124 119.806 118.700 -0.029 0.000 2.166 95 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 95 N C 1.856 177.343 175.510 -0.038 0.000 1.019 95 N CA 1.594 54.627 53.050 -0.029 0.000 0.856 95 N CB -0.438 38.040 38.487 -0.015 0.000 0.993 95 N HN 0.353 nan 8.380 nan 0.000 0.426 96 A N 0.997 123.791 122.820 -0.043 0.000 1.898 96 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 96 A C 2.175 179.716 177.584 -0.072 0.000 1.181 96 A CA 1.350 53.354 52.037 -0.055 0.000 0.620 96 A CB -0.628 18.333 19.000 -0.066 0.000 0.819 96 A HN 0.362 nan 8.150 nan 0.000 0.442 97 Q N 0.216 119.971 119.800 -0.075 0.000 2.084 97 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 97 Q C 0.586 176.546 176.000 -0.067 0.000 0.978 97 Q CA 1.087 56.845 55.803 -0.075 0.000 0.844 97 Q CB -0.110 28.585 28.738 -0.071 0.000 0.898 97 Q HN 0.630 nan 8.270 nan 0.000 0.426 101 E N 1.222 121.379 120.200 -0.072 0.000 2.160 101 E HA -0.163 4.186 4.350 -0.001 0.000 0.195 101 E C 1.737 178.293 176.600 -0.074 0.000 0.991 101 E CA 1.718 58.081 56.400 -0.063 0.000 0.810 101 E CB -0.064 29.604 29.700 -0.054 0.000 0.742 101 E HN 0.566 nan 8.360 nan 0.000 0.466 102 S N 0.316 115.954 115.700 -0.103 0.000 2.603 102 S HA 0.038 4.507 4.470 -0.001 0.000 0.220 102 S C 0.476 174.990 174.600 -0.143 0.000 0.967 102 S CA -0.189 57.942 58.200 -0.115 0.000 0.920 102 S CB 0.404 63.527 63.200 -0.129 0.000 0.773 102 S HN -0.029 nan 8.310 nan 0.000 0.529 103 V N 3.639 123.459 119.914 -0.157 0.000 2.493 103 V HA 0.021 4.141 4.120 -0.001 0.000 0.292 103 V C 1.293 177.337 176.094 -0.083 0.000 1.016 103 V CA 0.469 62.670 62.300 -0.164 0.000 1.097 103 V CB 0.878 32.643 31.823 -0.098 0.000 0.947 103 V HN 0.557 nan 8.190 nan 0.000 0.479 104 S N 1.879 117.537 115.700 -0.070 0.000 2.502 104 S HA 0.065 4.535 4.470 -0.001 0.000 0.215 104 S C 0.463 175.059 174.600 -0.007 0.000 1.009 104 S CA -0.035 58.144 58.200 -0.036 0.000 0.908 104 S CB 0.032 63.210 63.200 -0.036 0.000 0.801 104 S HN 0.872 nan 8.310 nan 0.000 0.505 105 D N 2.162 122.570 120.400 0.013 0.000 2.530 105 D HA 0.195 4.834 4.640 -0.001 0.000 0.282 105 D C 0.246 176.566 176.300 0.034 0.000 1.204 105 D CA -0.243 53.776 54.000 0.033 0.000 1.093 105 D CB -0.068 40.767 40.800 0.059 0.000 1.154 105 D HN 0.117 nan 8.370 nan 0.000 0.593 106 D N -2.103 118.321 120.400 0.039 0.000 2.328 106 D HA -0.044 4.596 4.640 -0.001 0.000 0.221 106 D C 0.190 176.516 176.300 0.043 0.000 1.072 106 D CA -0.173 53.846 54.000 0.033 0.000 0.850 106 D CB -0.765 40.049 40.800 0.024 0.000 0.922 106 D HN 0.202 nan 8.370 nan 0.000 0.516 107 N N 0.608 119.353 118.700 0.075 0.000 2.455 107 N HA -0.016 4.723 4.740 -0.001 0.000 0.258 107 N C 1.186 176.757 175.510 0.101 0.000 1.158 107 N CA -0.191 52.910 53.050 0.086 0.000 0.893 107 N CB 0.112 38.674 38.487 0.125 0.000 1.173 107 N HN 0.026 nan 8.380 nan 0.000 0.503 108 V N 0.437 120.392 119.914 0.068 0.000 2.392 108 V HA -0.252 3.867 4.120 -0.001 0.000 0.249 108 V C 1.494 177.584 176.094 -0.007 0.000 1.059 108 V CA 1.783 64.116 62.300 0.055 0.000 1.051 108 V CB -0.368 31.464 31.823 0.015 0.000 0.658 108 V HN 0.422 nan 8.190 nan 0.000 0.455 109 N N 0.750 119.420 118.700 -0.050 0.000 2.205 109 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 109 N C 1.831 177.191 175.510 -0.251 0.000 1.015 109 N CA 1.653 54.628 53.050 -0.125 0.000 0.862 109 N CB -0.661 37.770 38.487 -0.093 0.000 0.986 109 N HN 0.620 nan 8.380 nan 0.000 0.429 110 A N 0.207 122.869 122.820 -0.263 0.000 1.858 110 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 110 A C 1.853 178.928 177.584 -0.849 0.000 1.190 110 A CA 1.256 52.980 52.037 -0.521 0.000 0.617 110 A CB -1.015 17.627 19.000 -0.598 0.000 0.827 110 A HN 0.328 nan 8.150 nan 0.000 0.443 111 Y N -0.443 119.544 120.300 -0.521 0.000 2.314 111 Y HA -0.102 4.448 4.550 -0.001 0.000 0.293 111 Y C 2.279 177.962 175.900 -0.362 0.000 1.129 111 Y CA 1.198 59.004 58.100 -0.491 0.000 1.201 111 Y CB -0.271 38.007 38.460 -0.304 0.000 0.999 111 Y HN 0.377 nan 8.280 nan 0.000 0.541 112 D N -0.490 119.819 120.400 -0.152 0.000 2.149 112 D HA -0.101 4.539 4.640 -0.001 0.000 0.201 112 D C 2.422 178.634 176.300 -0.148 0.000 0.972 112 D CA 1.338 55.291 54.000 -0.079 0.000 0.835 112 D CB -0.480 40.299 40.800 -0.035 0.000 0.966 112 D HN 0.305 nan 8.370 nan 0.000 0.476 113 G N 0.738 109.218 108.800 -0.533 0.000 2.446 113 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 113 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 113 G C 1.593 176.015 174.900 -0.797 0.000 1.168 113 G CA 0.931 45.413 45.100 -1.032 0.000 0.771 113 G HN 0.355 nan 8.290 nan 0.000 0.551 114 L N 1.509 122.330 121.223 -0.670 0.000 2.012 114 L HA 0.044 4.383 4.340 -0.001 0.000 0.210 114 L C 3.136 179.958 176.870 -0.080 0.000 1.073 114 L CA 2.251 56.899 54.840 -0.320 0.000 0.748 114 L CB -0.848 40.934 42.059 -0.461 0.000 0.891 114 L HN 0.265 nan 8.230 nan 0.000 0.431 115 A N -1.147 121.616 122.820 -0.095 0.000 1.892 115 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 115 A C 2.149 179.700 177.584 -0.054 0.000 1.188 115 A CA 2.299 54.294 52.037 -0.071 0.000 0.631 115 A CB -1.174 17.752 19.000 -0.123 0.000 0.822 115 A HN 0.694 nan 8.150 nan 0.000 0.447 116 H N -2.492 116.567 119.070 -0.018 0.000 2.389 116 H HA -0.026 4.529 4.556 -0.001 0.000 0.299 116 H C 1.703 177.126 175.328 0.159 0.000 1.081 116 H CA 1.725 57.806 56.048 0.055 0.000 1.345 116 H CB -0.308 29.470 29.762 0.027 0.000 1.393 116 H HN 0.595 nan 8.280 nan 0.000 0.520 117 F N 0.793 120.854 119.950 0.185 0.000 2.134 117 F HA -0.175 4.352 4.527 -0.001 0.000 0.299 117 F C 1.884 177.814 175.800 0.218 0.000 1.097 117 F CA 1.085 59.243 58.000 0.265 0.000 1.264 117 F CB -0.179 39.022 39.000 0.335 0.000 1.001 117 F HN 0.042 nan 8.300 nan 0.000 0.479 118 I N 0.591 121.334 120.570 0.288 0.000 2.286 118 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 118 I C 2.380 178.559 176.117 0.103 0.000 1.104 118 I CA 1.290 62.699 61.300 0.183 0.000 1.397 118 I CB -1.307 36.778 38.000 0.141 0.000 1.072 118 I HN 0.221 nan 8.210 nan 0.000 0.417 119 K N 1.481 121.916 120.400 0.058 0.000 1.991 119 K HA -0.205 4.114 4.320 -0.001 0.000 0.212 119 K C 2.252 178.908 176.600 0.094 0.000 1.049 119 K CA 1.986 58.278 56.287 0.008 0.000 0.932 119 K CB -0.103 32.358 32.500 -0.065 0.000 0.717 119 K HN 0.215 nan 8.250 nan 0.000 0.441 120 A N 0.231 123.164 122.820 0.188 0.000 1.917 120 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 120 A C 2.129 179.918 177.584 0.340 0.000 1.182 120 A CA 1.739 53.959 52.037 0.305 0.000 0.633 120 A CB -0.999 18.182 19.000 0.302 0.000 0.819 120 A HN 0.619 nan 8.150 nan 0.000 0.448 121 Y N 0.656 120.968 120.300 0.021 0.000 2.133 121 Y HA -0.168 4.382 4.550 -0.001 0.000 0.287 121 Y C 2.384 178.408 175.900 0.207 0.000 1.134 121 Y CA 2.214 60.271 58.100 -0.072 0.000 1.133 121 Y CB -0.052 38.125 38.460 -0.471 0.000 0.987 121 Y HN 0.203 nan 8.280 nan 0.000 0.502 122 K N 0.010 120.600 120.400 0.316 0.000 2.026 122 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 122 K C 2.051 178.668 176.600 0.028 0.000 1.048 122 K CA 1.978 58.371 56.287 0.177 0.000 0.929 122 K CB -0.457 32.070 32.500 0.044 0.000 0.713 122 K HN 0.414 nan 8.250 nan 0.000 0.439 123 I N 0.399 120.969 120.570 -0.000 0.000 2.353 123 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 123 I C 2.321 178.464 176.117 0.044 0.000 1.119 123 I CA 0.625 61.885 61.300 -0.067 0.000 1.417 123 I CB -0.274 37.715 38.000 -0.018 0.000 1.078 123 I HN -0.026 nan 8.210 nan 0.000 0.421 124 F N 1.543 121.495 119.950 0.003 0.000 2.065 124 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 124 F C 1.309 176.955 175.800 -0.257 0.000 1.112 124 F CA 1.185 59.116 58.000 -0.115 0.000 1.212 124 F CB -0.481 38.457 39.000 -0.104 0.000 0.975 124 F HN -0.132 nan 8.300 nan 0.000 0.476 132 D N 1.059 121.688 120.400 0.382 0.000 2.449 132 D HA 0.495 5.135 4.640 -0.001 0.000 0.236 132 D C 0.242 176.840 176.300 0.497 0.000 1.149 132 D CA 0.912 55.133 54.000 0.368 0.000 0.878 132 D CB 1.072 42.083 40.800 0.352 0.000 1.198 132 D HN 0.675 nan 8.370 nan 0.000 0.446 133 L N -1.315 120.061 121.223 0.256 0.000 2.999 133 L HA 0.534 4.873 4.340 -0.001 0.000 0.274 133 L C -3.037 173.769 176.870 -0.107 0.000 1.044 133 L CA -2.178 52.617 54.840 -0.075 0.000 0.943 133 L CB 0.195 42.292 42.059 0.064 0.000 1.522 133 L HN 0.029 nan 8.230 nan 0.000 0.400 134 P HA 0.254 nan 4.420 nan 0.000 0.268 134 P C -0.949 176.364 177.300 0.022 0.000 1.205 134 P CA 0.513 63.508 63.100 -0.176 0.000 0.771 134 P CB 0.538 31.995 31.700 -0.404 0.000 0.858 135 Y N 1.476 121.741 120.300 -0.059 0.000 3.280 135 Y HA 0.111 4.660 4.550 -0.001 0.000 0.195 135 Y C 2.074 177.846 175.900 -0.213 0.000 0.916 135 Y CA 0.490 58.549 58.100 -0.068 0.000 1.655 135 Y CB -0.077 38.390 38.460 0.012 0.000 1.472 135 Y HN 0.269 nan 8.280 nan 0.000 0.384 136 E N 0.692 120.860 120.200 -0.053 0.000 2.097 136 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 136 E C 0.898 177.415 176.600 -0.139 0.000 1.000 136 E CA 1.957 58.247 56.400 -0.184 0.000 0.804 136 E CB -0.071 29.550 29.700 -0.131 0.000 0.740 136 E HN 0.573 nan 8.360 nan 0.000 0.454 137 E N -0.576 119.552 120.200 -0.120 0.000 2.476 137 E HA 0.160 4.510 4.350 -0.001 0.000 0.196 137 E C 1.440 177.941 176.600 -0.164 0.000 1.029 137 E CA 0.077 56.405 56.400 -0.120 0.000 0.896 137 E CB 0.643 30.287 29.700 -0.094 0.000 1.012 137 E HN 0.179 nan 8.360 nan 0.000 0.475 138 A N 1.383 124.072 122.820 -0.219 0.000 1.877 138 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 138 A C 2.121 179.577 177.584 -0.214 0.000 1.186 138 A CA 1.095 52.949 52.037 -0.305 0.000 0.620 138 A CB -0.408 18.430 19.000 -0.270 0.000 0.822 138 A HN 0.291 nan 8.150 nan 0.000 0.443 139 L N -0.155 120.972 121.223 -0.160 0.000 2.017 139 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 139 L C 2.487 179.298 176.870 -0.098 0.000 1.073 139 L CA 2.409 57.180 54.840 -0.115 0.000 0.745 139 L CB -0.826 41.168 42.059 -0.108 0.000 0.894 139 L HN 0.523 nan 8.230 nan 0.000 0.432 140 Q N -0.620 119.122 119.800 -0.096 0.000 2.096 140 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 140 Q C 2.104 178.061 176.000 -0.072 0.000 0.982 140 Q CA 1.592 57.352 55.803 -0.072 0.000 0.850 140 Q CB -0.665 28.036 28.738 -0.061 0.000 0.901 140 Q HN 0.718 nan 8.270 nan 0.000 0.422 141 G N 0.819 109.561 108.800 -0.097 0.000 2.418 141 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 141 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 141 G C 1.249 176.096 174.900 -0.089 0.000 1.158 141 G CA 0.630 45.674 45.100 -0.092 0.000 0.771 141 G HN 0.191 nan 8.290 nan 0.000 0.545 142 E N 0.473 120.612 120.200 -0.101 0.000 2.110 142 E HA -0.027 4.323 4.350 -0.001 0.000 0.193 142 E C 2.545 179.113 176.600 -0.054 0.000 0.988 142 E CA 0.460 56.820 56.400 -0.066 0.000 0.804 142 E CB -0.323 29.349 29.700 -0.046 0.000 0.745 142 E HN 0.447 nan 8.360 nan 0.000 0.458 143 L N -0.392 120.798 121.223 -0.055 0.000 2.552 143 L HA 0.030 4.369 4.340 -0.001 0.000 0.227 143 L C 1.426 178.268 176.870 -0.046 0.000 1.146 143 L CA 0.576 55.388 54.840 -0.047 0.000 0.858 143 L CB -0.267 41.765 42.059 -0.045 0.000 0.969 143 L HN 0.258 nan 8.230 nan 0.000 0.451 144 G N -0.304 108.465 108.800 -0.051 0.000 2.159 144 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.256 144 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.256 144 G C 0.809 175.689 174.900 -0.034 0.000 0.977 144 G CA 0.371 45.442 45.100 -0.049 0.000 0.652 144 G HN 0.328 nan 8.290 nan 0.000 0.531 145 L N -0.429 120.775 121.223 -0.031 0.000 2.313 145 L HA 0.313 4.653 4.340 -0.001 0.000 0.214 145 L C 1.463 178.327 176.870 -0.009 0.000 1.119 145 L CA 1.338 56.165 54.840 -0.021 0.000 0.809 145 L CB -0.180 41.864 42.059 -0.025 0.000 0.933 145 L HN 0.597 nan 8.230 nan 0.000 0.449 146 V N -4.027 115.884 119.914 -0.005 0.000 3.188 146 V HA 0.444 4.564 4.120 -0.001 0.000 0.305 146 V C -0.664 175.454 176.094 0.040 0.000 1.232 146 V CA -1.216 61.097 62.300 0.023 0.000 1.043 146 V CB 2.036 33.876 31.823 0.028 0.000 1.068 146 V HN -0.004 nan 8.190 nan 0.000 0.439 147 R N 2.790 123.342 120.500 0.088 0.000 2.210 147 R HA 0.439 4.778 4.340 -0.001 0.000 0.338 147 R C -2.577 173.884 176.300 0.269 0.000 1.062 147 R CA -1.508 54.682 56.100 0.149 0.000 0.902 147 R CB 1.050 31.415 30.300 0.108 0.000 1.050 147 R HN 0.613 nan 8.270 nan 0.000 0.461 148 P HA 0.083 nan 4.420 nan 0.000 0.286 148 P C -0.867 176.424 177.300 -0.016 0.000 1.269 148 P CA -0.579 62.542 63.100 0.036 0.000 0.787 148 P CB 0.838 32.488 31.700 -0.083 0.000 0.920 149 K N 2.736 122.939 120.400 -0.327 0.000 2.355 149 K HA 0.126 4.445 4.320 -0.001 0.000 0.270 149 K C -0.787 175.803 176.600 -0.017 0.000 1.003 149 K CA -0.049 55.938 56.287 -0.500 0.000 0.957 149 K CB 0.002 32.211 32.500 -0.485 0.000 0.939 149 K HN 0.240 nan 8.250 nan 0.000 0.482 150 Y N 1.852 122.069 120.300 -0.139 0.000 2.365 150 Y HA 0.159 4.708 4.550 -0.000 0.000 0.340 150 Y C 0.018 175.921 175.900 0.004 0.000 1.016 150 Y CA -0.768 57.328 58.100 -0.007 0.000 1.196 150 Y CB 0.571 39.047 38.460 0.026 0.000 1.167 150 Y HN 0.695 nan 8.280 nan 0.000 0.509 151 N N 0.700 119.499 118.700 0.165 0.000 2.482 151 N HA 0.160 4.900 4.740 -0.001 0.000 0.260 151 N C -0.089 175.483 175.510 0.104 0.000 1.236 151 N CA -0.268 52.868 53.050 0.143 0.000 0.938 151 N CB 0.548 39.174 38.487 0.231 0.000 1.128 151 N HN 0.623 nan 8.380 nan 0.000 0.448 152 T N -1.668 112.887 114.554 0.002 0.000 2.900 152 T HA -0.054 4.296 4.350 -0.001 0.000 0.307 152 T C 1.023 175.649 174.700 -0.123 0.000 1.065 152 T CA -0.305 61.742 62.100 -0.088 0.000 1.105 152 T CB 1.045 69.781 68.868 -0.220 0.000 0.979 152 T HN 0.578 nan 8.240 nan 0.000 0.544 153 Q N 0.736 120.457 119.800 -0.133 0.000 2.170 153 Q HA -0.161 4.178 4.340 -0.001 0.000 0.203 153 Q C 2.262 178.097 176.000 -0.276 0.000 0.976 153 Q CA 1.567 57.329 55.803 -0.068 0.000 0.858 153 Q CB -0.136 28.677 28.738 0.124 0.000 0.907 153 Q HN 0.868 nan 8.270 nan 0.000 0.433 154 K N 0.419 120.341 120.400 -0.797 0.000 2.026 154 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 154 K C 1.722 178.024 176.600 -0.497 0.000 1.048 154 K CA 1.749 57.429 56.287 -1.013 0.000 0.929 154 K CB -0.005 31.641 32.500 -1.423 0.000 0.713 154 K HN 0.231 nan 8.250 nan 0.000 0.439 155 E N 0.417 120.354 120.200 -0.438 0.000 2.058 155 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 155 E C 0.916 177.273 176.600 -0.405 0.000 0.997 155 E CA 1.037 57.161 56.400 -0.459 0.000 0.801 155 E CB -0.064 29.462 29.700 -0.288 0.000 0.746 155 E HN 0.073 nan 8.360 nan 0.000 0.450 159 F N 2.403 122.170 119.950 -0.305 0.000 2.171 159 F HA 0.179 4.706 4.527 -0.001 0.000 0.300 159 F C 2.311 177.901 175.800 -0.351 0.000 1.090 159 F CA 0.716 58.444 58.000 -0.454 0.000 1.293 159 F CB -0.494 37.865 39.000 -1.068 0.000 1.013 159 F HN 0.032 nan 8.300 nan 0.000 0.486 160 I N -0.526 119.983 120.570 -0.102 0.000 2.179 160 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 160 I C 2.298 178.463 176.117 0.080 0.000 1.088 160 I CA 1.248 62.600 61.300 0.086 0.000 1.357 160 I CB -0.483 37.599 38.000 0.136 0.000 1.051 160 I HN 0.073 nan 8.210 nan 0.000 0.409 161 L N -0.277 120.953 121.223 0.012 0.000 2.083 161 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 161 L C 2.618 179.514 176.870 0.044 0.000 1.083 161 L CA 1.195 56.037 54.840 0.004 0.000 0.752 161 L CB -0.526 41.514 42.059 -0.031 0.000 0.899 161 L HN 0.176 nan 8.230 nan 0.000 0.433 162 S N -0.611 115.122 115.700 0.055 0.000 2.383 162 S HA -0.167 4.302 4.470 -0.001 0.000 0.227 162 S C 1.506 176.187 174.600 0.134 0.000 1.026 162 S CA 1.159 59.410 58.200 0.086 0.000 0.981 162 S CB -0.236 63.030 63.200 0.109 0.000 0.818 162 S HN 0.412 nan 8.310 nan 0.000 0.472 163 D N 1.386 121.902 120.400 0.193 0.000 2.183 163 D HA 0.049 4.689 4.640 -0.001 0.000 0.203 163 D C 1.791 178.234 176.300 0.239 0.000 0.969 163 D CA 0.581 54.748 54.000 0.278 0.000 0.842 163 D CB -0.209 40.822 40.800 0.384 0.000 0.957 163 D HN 0.303 nan 8.370 nan 0.000 0.484 164 L N 0.581 121.931 121.223 0.212 0.000 2.109 164 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 164 L C 2.235 179.239 176.870 0.223 0.000 1.086 164 L CA 0.917 55.906 54.840 0.248 0.000 0.760 164 L CB -0.220 41.969 42.059 0.217 0.000 0.910 164 L HN -0.021 nan 8.230 nan 0.000 0.437 165 E N -0.420 119.866 120.200 0.143 0.000 2.077 165 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 165 E C 2.086 178.757 176.600 0.119 0.000 0.989 165 E CA 1.789 58.264 56.400 0.126 0.000 0.800 165 E CB -0.128 29.614 29.700 0.069 0.000 0.746 165 E HN 0.432 nan 8.360 nan 0.000 0.452 166 T N 0.952 115.531 114.554 0.042 0.000 2.746 166 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 166 T C 2.023 176.640 174.700 -0.138 0.000 1.039 166 T CA 1.236 63.277 62.100 -0.099 0.000 1.142 166 T CB -0.269 68.443 68.868 -0.260 0.000 0.866 166 T HN 0.261 nan 8.240 nan 0.000 0.444 167 A N 0.522 123.324 122.820 -0.030 0.000 1.883 167 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 167 A C 2.110 179.759 177.584 0.109 0.000 1.186 167 A CA 1.655 53.683 52.037 -0.014 0.000 0.624 167 A CB -1.106 18.057 19.000 0.272 0.000 0.822 167 A HN 0.586 nan 8.150 nan 0.000 0.444 168 Y N 0.364 120.775 120.300 0.185 0.000 2.181 168 Y HA -0.190 4.360 4.550 -0.001 0.000 0.288 168 Y C 2.411 178.403 175.900 0.153 0.000 1.146 168 Y CA 2.292 60.542 58.100 0.250 0.000 1.164 168 Y CB -0.133 38.446 38.460 0.198 0.000 0.982 168 Y HN 0.441 nan 8.280 nan 0.000 0.515 169 E N 0.166 120.453 120.200 0.145 0.000 2.072 169 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 169 E C 2.025 178.595 176.600 -0.049 0.000 0.985 169 E CA 1.494 57.923 56.400 0.048 0.000 0.801 169 E CB -0.520 29.210 29.700 0.050 0.000 0.750 169 E HN 0.562 nan 8.360 nan 0.000 0.452 170 L N -0.455 120.693 121.223 -0.124 0.000 1.970 170 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 170 L C 2.269 179.041 176.870 -0.164 0.000 1.071 170 L CA 1.380 56.096 54.840 -0.207 0.000 0.751 170 L CB -0.565 41.275 42.059 -0.365 0.000 0.889 170 L HN 0.169 nan 8.230 nan 0.000 0.432 171 F N 0.056 119.940 119.950 -0.111 0.000 2.120 171 F HA -0.269 4.258 4.527 -0.001 0.000 0.300 171 F C 2.819 178.539 175.800 -0.133 0.000 1.095 171 F CA 1.564 59.497 58.000 -0.112 0.000 1.249 171 F CB -1.140 37.815 39.000 -0.075 0.000 0.995 171 F HN -0.009 nan 8.300 nan 0.000 0.480 172 S N -1.058 114.629 115.700 -0.021 0.000 2.419 172 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 172 S C 1.656 176.244 174.600 -0.019 0.000 1.019 172 S CA 1.667 59.816 58.200 -0.084 0.000 0.982 172 S CB -0.727 62.386 63.200 -0.146 0.000 0.789 172 S HN 0.546 nan 8.310 nan 0.000 0.490 173 T N -1.233 113.314 114.554 -0.012 0.000 3.248 173 T HA 0.749 5.098 4.350 -0.001 0.000 0.271 173 T C -0.075 174.625 174.700 0.000 0.000 1.005 173 T CA -0.088 62.008 62.100 -0.006 0.000 0.902 173 T CB 0.428 69.287 68.868 -0.014 0.000 1.102 173 T HN 0.234 nan 8.240 nan 0.000 0.548 174 A N 1.194 124.028 122.820 0.023 0.000 2.347 174 A HA 0.908 5.228 4.320 -0.001 0.000 0.301 174 A C -0.601 177.021 177.584 0.064 0.000 1.163 174 A CA -0.948 51.110 52.037 0.035 0.000 0.860 174 A CB 1.382 20.399 19.000 0.028 0.000 1.367 174 A HN 0.204 nan 8.150 nan 0.000 0.461 175 K N 0.456 120.900 120.400 0.073 0.000 2.295 175 K HA 0.410 4.729 4.320 -0.001 0.000 0.239 175 K C -1.300 175.380 176.600 0.134 0.000 0.991 175 K CA -0.778 55.558 56.287 0.082 0.000 0.845 175 K CB 0.945 33.482 32.500 0.063 0.000 1.197 175 K HN 0.673 nan 8.250 nan 0.000 0.441 176 D N 1.391 121.851 120.400 0.099 0.000 2.449 176 D HA 0.133 4.773 4.640 -0.001 0.000 0.236 176 D C -0.006 176.367 176.300 0.122 0.000 1.149 176 D CA 0.561 54.607 54.000 0.077 0.000 0.878 176 D CB 0.080 40.870 40.800 -0.017 0.000 1.198 176 D HN 0.258 nan 8.370 nan 0.000 0.446 177 F N -1.203 118.700 119.950 -0.078 0.000 2.631 177 F HA 0.564 5.091 4.527 -0.001 0.000 0.328 177 F C -0.411 175.381 175.800 -0.013 0.000 1.067 177 F CA -1.231 56.699 58.000 -0.117 0.000 0.969 177 F CB 1.072 39.768 39.000 -0.507 0.000 1.332 177 F HN -0.057 nan 8.300 nan 0.000 0.490 178 D N -0.292 120.277 120.400 0.281 0.000 2.229 178 D HA 0.502 5.141 4.640 -0.001 0.000 0.249 178 D C 0.831 177.317 176.300 0.310 0.000 1.027 178 D CA 0.592 54.706 54.000 0.190 0.000 0.923 178 D CB 1.487 42.406 40.800 0.198 0.000 1.174 178 D HN 1.097 nan 8.370 nan 0.000 0.443 179 G N 1.091 109.985 108.800 0.157 0.000 2.184 179 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.206 179 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.206 179 G C -0.135 174.855 174.900 0.151 0.000 0.995 179 G CA -0.090 45.118 45.100 0.180 0.000 0.651 179 G HN 0.557 nan 8.290 nan 0.000 0.511 180 D N 0.887 121.325 120.400 0.064 0.000 2.472 180 D HA 0.523 5.162 4.640 -0.001 0.000 0.234 180 D C -0.604 175.697 176.300 0.002 0.000 1.088 180 D CA -2.042 51.998 54.000 0.066 0.000 0.882 180 D CB 1.471 42.269 40.800 -0.003 0.000 1.037 180 D HN 0.124 nan 8.370 nan 0.000 0.520 181 P HA 0.019 nan 4.420 nan 0.000 0.245 181 P C 0.926 178.198 177.300 -0.047 0.000 1.212 181 P CA 0.082 63.166 63.100 -0.025 0.000 0.774 181 P CB 0.650 32.337 31.700 -0.021 0.000 0.999 182 I N -0.815 119.738 120.570 -0.028 0.000 2.729 182 I HA 0.074 4.243 4.170 -0.001 0.000 0.256 182 I C 1.987 178.018 176.117 -0.143 0.000 1.115 182 I CA 0.839 62.095 61.300 -0.073 0.000 1.446 182 I CB -0.682 37.293 38.000 -0.042 0.000 1.176 182 I HN -0.062 nan 8.210 nan 0.000 0.446 183 L N 0.180 121.302 121.223 -0.169 0.000 2.959 183 L HA 0.350 4.690 4.340 -0.001 0.000 0.259 183 L C 1.164 177.902 176.870 -0.220 0.000 1.185 183 L CA 0.210 54.869 54.840 -0.303 0.000 0.998 183 L CB 0.454 42.083 42.059 -0.717 0.000 1.337 183 L HN 0.424 nan 8.230 nan 0.000 0.555 184 G N 0.358 109.066 108.800 -0.154 0.000 2.180 184 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.263 184 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.263 184 G C 1.022 175.754 174.900 -0.280 0.000 0.989 184 G CA 0.435 45.431 45.100 -0.173 0.000 0.692 184 G HN 0.716 nan 8.290 nan 0.000 0.526 185 G N -1.424 107.122 108.800 -0.422 0.000 2.160 185 G HA2 0.033 3.992 3.960 -0.001 0.000 0.251 185 G HA3 0.033 3.992 3.960 -0.001 0.000 0.251 185 G C 0.451 175.044 174.900 -0.513 0.000 1.008 185 G CA 1.311 45.783 45.100 -1.047 0.000 0.724 185 G HN 2.207 nan 8.290 nan 0.000 0.514 186 S N -0.067 115.514 115.700 -0.199 0.000 2.465 186 S HA 0.541 5.010 4.470 -0.001 0.000 0.279 186 S C 1.887 176.489 174.600 0.004 0.000 1.201 186 S CA -0.690 57.449 58.200 -0.103 0.000 1.053 186 S CB 0.256 63.369 63.200 -0.145 0.000 0.953 186 S HN 0.216 nan 8.310 nan 0.000 0.488 187 I N 4.894 125.488 120.570 0.040 0.000 2.226 187 I HA -0.134 4.035 4.170 -0.001 0.000 0.245 187 I C 2.689 178.780 176.117 -0.044 0.000 1.100 187 I CA 1.637 62.970 61.300 0.055 0.000 1.374 187 I CB -1.923 36.130 38.000 0.088 0.000 1.057 187 I HN 0.852 nan 8.210 nan 0.000 0.413 188 S N 1.035 116.705 115.700 -0.050 0.000 2.370 188 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 188 S C 1.899 176.432 174.600 -0.111 0.000 1.033 188 S CA 0.871 59.034 58.200 -0.062 0.000 1.011 188 S CB -0.391 62.778 63.200 -0.050 0.000 0.852 188 S HN 0.358 nan 8.310 nan 0.000 0.457 189 K N 0.385 120.677 120.400 -0.181 0.000 2.097 189 K HA -0.024 4.296 4.320 -0.001 0.000 0.205 189 K C 1.740 178.060 176.600 -0.467 0.000 1.050 189 K CA 1.079 57.177 56.287 -0.315 0.000 0.938 189 K CB -0.415 31.845 32.500 -0.401 0.000 0.718 189 K HN 0.595 nan 8.250 nan 0.000 0.442 190 W N 1.827 122.878 121.300 -0.414 0.000 2.436 190 W HA -0.044 4.615 4.660 -0.001 0.000 0.284 190 W C 2.191 178.363 176.519 -0.580 0.000 1.225 190 W CA 0.611 57.506 57.345 -0.749 0.000 1.271 190 W CB 0.077 28.649 29.460 -1.479 0.000 1.114 190 W HN 0.054 nan 8.180 nan 0.000 0.559 191 K N 0.408 120.710 120.400 -0.162 0.000 2.057 191 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 191 K C 1.780 178.519 176.600 0.232 0.000 1.049 191 K CA 1.405 57.720 56.287 0.046 0.000 0.931 191 K CB -0.204 32.262 32.500 -0.056 0.000 0.714 191 K HN 0.075 nan 8.250 nan 0.000 0.440 192 K N 0.399 120.843 120.400 0.073 0.000 2.057 192 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 192 K C 2.162 178.817 176.600 0.092 0.000 1.050 192 K CA 1.142 57.478 56.287 0.081 0.000 0.935 192 K CB -0.088 32.411 32.500 -0.001 0.000 0.715 192 K HN 0.109 nan 8.250 nan 0.000 0.439 193 A N 0.851 123.656 122.820 -0.025 0.000 1.902 193 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 193 A C 2.176 179.992 177.584 0.386 0.000 1.181 193 A CA 2.044 54.095 52.037 0.024 0.000 0.623 193 A CB -0.945 17.796 19.000 -0.432 0.000 0.818 193 A HN 0.251 nan 8.150 nan 0.000 0.443 194 T N -0.290 114.544 114.554 0.467 0.000 2.737 194 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 194 T C 2.047 177.043 174.700 0.493 0.000 1.038 194 T CA 1.902 64.428 62.100 0.710 0.000 1.144 194 T CB -0.634 68.706 68.868 0.787 0.000 0.866 194 T HN 0.539 nan 8.240 nan 0.000 0.434 195 T N 2.184 116.947 114.554 0.349 0.000 2.665 195 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 195 T C 2.374 177.149 174.700 0.125 0.000 1.035 195 T CA 1.374 63.556 62.100 0.136 0.000 1.151 195 T CB -0.668 68.243 68.868 0.073 0.000 0.862 195 T HN 0.446 nan 8.240 nan 0.000 0.438 196 A N 1.060 124.001 122.820 0.201 0.000 1.883 196 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 196 A C 2.044 179.794 177.584 0.276 0.000 1.186 196 A CA 1.617 53.777 52.037 0.205 0.000 0.624 196 A CB -1.038 18.105 19.000 0.238 0.000 0.822 196 A HN 0.455 nan 8.150 nan 0.000 0.444 197 F N 0.745 120.834 119.950 0.232 0.000 2.134 197 F HA -0.160 4.367 4.527 -0.001 0.000 0.299 197 F C 2.499 178.317 175.800 0.031 0.000 1.097 197 F CA 1.896 60.003 58.000 0.178 0.000 1.264 197 F CB -0.675 38.498 39.000 0.287 0.000 1.001 197 F HN 0.355 nan 8.300 nan 0.000 0.479 198 Q N 0.052 119.866 119.800 0.023 0.000 2.077 198 Q HA -0.243 4.097 4.340 -0.001 0.000 0.206 198 Q C 2.320 178.220 176.000 -0.166 0.000 0.989 198 Q CA 2.315 58.040 55.803 -0.130 0.000 0.853 198 Q CB -0.492 28.216 28.738 -0.050 0.000 0.907 198 Q HN 0.447 nan 8.270 nan 0.000 0.418 199 L N 0.297 121.443 121.223 -0.128 0.000 2.141 199 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 199 L C 2.472 179.383 176.870 0.069 0.000 1.094 199 L CA 1.014 55.782 54.840 -0.120 0.000 0.763 199 L CB -0.316 41.570 42.059 -0.287 0.000 0.908 199 L HN 0.151 nan 8.230 nan 0.000 0.437 200 K N 0.174 120.563 120.400 -0.017 0.000 2.057 200 K HA -0.139 4.180 4.320 -0.001 0.000 0.206 200 K C 2.005 178.534 176.600 -0.118 0.000 1.050 200 K CA 1.222 57.502 56.287 -0.013 0.000 0.935 200 K CB 0.005 32.556 32.500 0.084 0.000 0.715 200 K HN 0.020 nan 8.250 nan 0.000 0.439 201 V N 1.710 121.332 119.914 -0.487 0.000 2.295 201 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 201 V C 1.653 177.706 176.094 -0.068 0.000 1.049 201 V CA 1.228 63.184 62.300 -0.574 0.000 1.024 201 V CB -0.372 30.867 31.823 -0.974 0.000 0.648 201 V HN 0.227 nan 8.190 nan 0.000 0.447 205 L N 2.308 123.663 121.223 0.219 0.000 2.688 205 L HA 0.086 4.426 4.340 -0.001 0.000 0.234 205 L C 2.023 178.969 176.870 0.127 0.000 1.192 205 L CA 0.600 55.520 54.840 0.134 0.000 0.984 205 L CB -0.013 42.117 42.059 0.119 0.000 1.232 205 L HN 0.122 nan 8.230 nan 0.000 0.465 206 S N -0.361 115.457 115.700 0.196 0.000 2.382 206 S HA -0.200 4.269 4.470 -0.001 0.000 0.228 206 S C 1.765 176.430 174.600 0.109 0.000 1.027 206 S CA 0.827 59.190 58.200 0.270 0.000 0.991 206 S CB -0.216 63.052 63.200 0.114 0.000 0.823 206 S HN 0.450 nan 8.310 nan 0.000 0.469 207 K N 1.026 121.424 120.400 -0.003 0.000 2.519 207 K HA 0.061 4.380 4.320 -0.001 0.000 0.196 207 K C 0.742 177.258 176.600 -0.140 0.000 1.041 207 K CA 0.668 56.906 56.287 -0.082 0.000 0.954 207 K CB -0.005 32.415 32.500 -0.133 0.000 0.774 207 K HN 0.314 nan 8.250 nan 0.000 0.480 208 K N 0.818 121.135 120.400 -0.139 0.000 2.618 208 K HA 0.015 4.334 4.320 -0.001 0.000 0.207 208 K C 0.796 177.334 176.600 -0.103 0.000 1.058 208 K CA 0.192 56.365 56.287 -0.191 0.000 1.086 208 K CB 0.982 33.306 32.500 -0.294 0.000 0.827 208 K HN 0.228 nan 8.250 nan 0.000 0.481 209 E N 0.414 120.572 120.200 -0.070 0.000 2.171 209 E HA -0.157 4.193 4.350 -0.001 0.000 0.197 209 E C 1.246 177.783 176.600 -0.106 0.000 0.997 209 E CA 1.816 58.148 56.400 -0.113 0.000 0.810 209 E CB -0.296 29.383 29.700 -0.035 0.000 0.738 209 E HN -0.043 nan 8.360 nan 0.000 0.467 210 S N 0.533 116.193 115.700 -0.067 0.000 2.461 210 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 210 S C 0.641 175.223 174.600 -0.031 0.000 1.005 210 S CA 0.467 58.638 58.200 -0.049 0.000 0.942 210 S CB -0.476 62.703 63.200 -0.036 0.000 0.776 210 S HN 0.403 nan 8.310 nan 0.000 0.514 211 D N 1.555 121.945 120.400 -0.017 0.000 2.583 211 D HA 0.015 4.655 4.640 -0.001 0.000 0.232 211 D C 1.149 177.453 176.300 0.007 0.000 1.128 211 D CA 0.356 54.378 54.000 0.037 0.000 0.859 211 D CB 0.810 41.686 40.800 0.126 0.000 1.169 211 D HN 0.213 nan 8.370 nan 0.000 0.481 212 A N 4.525 127.352 122.820 0.011 0.000 1.930 212 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 212 A C 1.637 179.209 177.584 -0.019 0.000 1.175 212 A CA 1.216 53.248 52.037 -0.010 0.000 0.627 212 A CB 0.111 19.107 19.000 -0.005 0.000 0.815 212 A HN 0.669 nan 8.150 nan 0.000 0.443 213 D N -1.162 119.230 120.400 -0.012 0.000 2.355 213 D HA 0.061 4.701 4.640 -0.001 0.000 0.206 213 D C 1.463 177.740 176.300 -0.037 0.000 1.010 213 D CA 0.302 54.283 54.000 -0.032 0.000 0.875 213 D CB 0.173 40.945 40.800 -0.046 0.000 0.966 213 D HN 0.285 nan 8.370 nan 0.000 0.512 214 L N 0.955 122.171 121.223 -0.012 0.000 2.270 214 L HA 0.084 4.423 4.340 -0.001 0.000 0.210 214 L C 0.450 177.292 176.870 -0.046 0.000 1.104 214 L CA 0.845 55.679 54.840 -0.009 0.000 0.804 214 L CB -0.282 41.819 42.059 0.071 0.000 0.937 214 L HN -0.131 nan 8.230 nan 0.000 0.450 215 K N -1.114 119.247 120.400 -0.065 0.000 3.451 215 K HA -0.192 4.127 4.320 -0.001 0.000 0.273 215 K C 1.119 177.632 176.600 -0.146 0.000 0.944 215 K CA 0.287 56.514 56.287 -0.099 0.000 0.734 215 K CB -1.550 30.905 32.500 -0.075 0.000 1.437 215 K HN 0.133 nan 8.250 nan 0.000 0.454 216 V N 0.334 120.121 119.914 -0.211 0.000 2.244 216 V HA -0.285 3.834 4.120 -0.001 0.000 0.244 216 V C 2.306 178.103 176.094 -0.495 0.000 1.042 216 V CA 1.880 64.000 62.300 -0.300 0.000 1.006 216 V CB -0.197 31.425 31.823 -0.336 0.000 0.641 216 V HN 0.469 nan 8.190 nan 0.000 0.446 217 K N 0.041 119.984 120.400 -0.760 0.000 2.032 217 K HA -0.251 4.068 4.320 -0.001 0.000 0.209 217 K C 2.139 178.557 176.600 -0.303 0.000 1.048 217 K CA 2.035 57.794 56.287 -0.880 0.000 0.927 217 K CB -0.275 31.739 32.500 -0.809 0.000 0.712 217 K HN 0.498 nan 8.250 nan 0.000 0.441 218 E N 0.537 120.611 120.200 -0.210 0.000 2.077 218 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 218 E C 2.000 178.574 176.600 -0.045 0.000 0.989 218 E CA 1.186 57.530 56.400 -0.092 0.000 0.800 218 E CB -0.015 29.634 29.700 -0.085 0.000 0.746 218 E HN 0.211 nan 8.360 nan 0.000 0.452 219 R N -0.601 119.865 120.500 -0.056 0.000 2.115 219 R HA -0.032 4.307 4.340 -0.001 0.000 0.226 219 R C 2.084 178.393 176.300 0.016 0.000 1.100 219 R CA 0.926 57.009 56.100 -0.028 0.000 0.980 219 R CB -0.302 29.974 30.300 -0.040 0.000 0.875 219 R HN 0.156 nan 8.270 nan 0.000 0.445 220 F N 1.535 121.429 119.950 -0.094 0.000 2.113 220 F HA -0.123 4.404 4.527 -0.001 0.000 0.297 220 F C 2.298 178.113 175.800 0.024 0.000 1.103 220 F CA 1.410 59.410 58.000 0.000 0.000 1.248 220 F CB -0.376 38.691 39.000 0.112 0.000 0.999 220 F HN -0.023 nan 8.300 nan 0.000 0.475 221 A N 0.064 123.065 122.820 0.302 0.000 1.908 221 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 221 A C 2.313 179.928 177.584 0.051 0.000 1.181 221 A CA 2.019 54.171 52.037 0.191 0.000 0.627 221 A CB -1.107 17.987 19.000 0.156 0.000 0.818 221 A HN 0.339 nan 8.150 nan 0.000 0.445 222 R N -0.233 120.273 120.500 0.010 0.000 2.075 222 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 222 R C 2.093 178.353 176.300 -0.066 0.000 1.126 222 R CA 1.422 57.509 56.100 -0.022 0.000 0.963 222 R CB -1.188 29.096 30.300 -0.027 0.000 0.858 222 R HN 0.756 nan 8.270 nan 0.000 0.435 223 I N 0.050 120.548 120.570 -0.119 0.000 2.315 223 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 223 I C 2.041 178.047 176.117 -0.184 0.000 1.117 223 I CA 1.636 62.822 61.300 -0.191 0.000 1.404 223 I CB -0.153 37.700 38.000 -0.245 0.000 1.071 223 I HN 0.186 nan 8.210 nan 0.000 0.419 224 V N 1.635 121.436 119.914 -0.189 0.000 2.407 224 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 224 V C 2.749 178.825 176.094 -0.030 0.000 1.055 224 V CA 1.943 64.171 62.300 -0.120 0.000 1.049 224 V CB -1.163 30.618 31.823 -0.070 0.000 0.662 224 V HN 0.616 nan 8.190 nan 0.000 0.455 225 A N -0.054 122.758 122.820 -0.013 0.000 1.970 225 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 225 A C 2.373 179.959 177.584 0.003 0.000 1.170 225 A CA 1.793 53.838 52.037 0.013 0.000 0.645 225 A CB -0.276 18.738 19.000 0.023 0.000 0.816 225 A HN 0.663 nan 8.150 nan 0.000 0.447 226 S N -1.775 113.908 115.700 -0.029 0.000 2.520 226 S HA 0.410 4.880 4.470 -0.001 0.000 0.219 226 S C 1.167 175.739 174.600 -0.047 0.000 1.028 226 S CA 0.562 58.749 58.200 -0.022 0.000 0.921 226 S CB -0.277 62.904 63.200 -0.031 0.000 0.844 226 S HN 0.613 nan 8.310 nan 0.000 0.495 227 G N 1.010 109.734 108.800 -0.127 0.000 2.574 227 G HA2 0.531 4.491 3.960 -0.001 0.000 0.248 227 G HA3 0.531 4.491 3.960 -0.001 0.000 0.248 227 G C -0.856 174.063 174.900 0.030 0.000 1.422 227 G CA -0.642 44.331 45.100 -0.213 0.000 1.051 227 G HN 0.321 nan 8.290 nan 0.000 0.560 228 S N 0.289 116.058 115.700 0.115 0.000 2.577 228 S HA 0.409 4.878 4.470 -0.001 0.000 0.294 228 S C 0.324 174.987 174.600 0.104 0.000 1.161 228 S CA -0.406 57.890 58.200 0.160 0.000 1.143 228 S CB 0.383 63.733 63.200 0.251 0.000 0.991 228 S HN 0.375 nan 8.310 nan 0.000 0.475 232 S N -0.924 114.194 115.700 -0.970 0.000 2.636 232 S HA 0.290 4.760 4.470 -0.001 0.000 0.268 232 S C -0.106 174.155 174.600 -0.566 0.000 1.159 232 S CA -0.687 56.818 58.200 -1.159 0.000 0.815 232 S CB 0.831 63.754 63.200 -0.462 0.000 1.130 232 S HN -0.052 nan 8.310 nan 0.000 0.471 233 N N 1.265 119.872 118.700 -0.156 0.000 2.334 233 N HA -0.089 4.650 4.740 -0.001 0.000 0.187 233 N C 1.192 176.736 175.510 0.056 0.000 1.016 233 N CA 1.299 54.425 53.050 0.126 0.000 0.879 233 N CB -0.464 38.175 38.487 0.253 0.000 0.965 233 N HN 0.602 nan 8.380 nan 0.000 0.438 234 E N 0.651 120.827 120.200 -0.040 0.000 2.265 234 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 234 E C 0.405 176.965 176.600 -0.067 0.000 0.996 234 E CA 0.718 57.088 56.400 -0.050 0.000 0.832 234 E CB -0.082 29.570 29.700 -0.079 0.000 0.756 234 E HN 0.424 nan 8.360 nan 0.000 0.491 235 D N 0.561 120.917 120.400 -0.074 0.000 2.340 235 D HA -0.016 4.623 4.640 -0.001 0.000 0.220 235 D C 0.044 176.309 176.300 -0.058 0.000 1.039 235 D CA 0.022 53.972 54.000 -0.083 0.000 0.866 235 D CB -0.188 40.569 40.800 -0.072 0.000 0.913 235 D HN 0.016 nan 8.370 nan 0.000 0.523 236 N N 1.037 119.741 118.700 0.007 0.000 2.412 236 N HA -0.010 4.729 4.740 -0.001 0.000 0.258 236 N C -0.021 175.463 175.510 -0.044 0.000 1.236 236 N CA 0.040 53.113 53.050 0.038 0.000 0.882 236 N CB 0.767 39.318 38.487 0.107 0.000 1.066 236 N HN 0.172 nan 8.380 nan 0.000 0.465 237 L N 2.976 124.167 121.223 -0.054 0.000 2.312 237 L HA 0.142 4.481 4.340 -0.001 0.000 0.287 237 L C 0.192 177.050 176.870 -0.021 0.000 1.091 237 L CA -0.092 54.681 54.840 -0.112 0.000 0.846 237 L CB -0.329 41.643 42.059 -0.144 0.000 1.219 237 L HN 0.649 nan 8.230 nan 0.000 0.439 241 Y N 0.381 120.669 120.300 -0.021 0.000 2.587 241 Y HA 0.627 5.176 4.550 -0.001 0.000 0.337 241 Y C 0.659 176.495 175.900 -0.106 0.000 1.065 241 Y CA 0.420 58.489 58.100 -0.051 0.000 1.126 241 Y CB 1.886 40.339 38.460 -0.012 0.000 1.279 241 Y HN 0.956 nan 8.280 nan 0.000 0.489 246 N N 1.103 119.789 118.700 -0.023 0.000 3.114 246 N HA 0.558 5.298 4.740 -0.001 0.000 0.289 246 N C -0.378 175.126 175.510 -0.009 0.000 1.519 246 N CA 0.646 53.684 53.050 -0.020 0.000 1.026 246 N CB 0.349 38.825 38.487 -0.017 0.000 1.306 246 N HN 1.421 nan 8.380 nan 0.000 0.495 247 T N -2.496 112.060 114.554 0.003 0.000 3.041 247 T HA 0.648 4.997 4.350 -0.001 0.000 0.321 247 T C -0.348 174.399 174.700 0.079 0.000 1.184 247 T CA -0.359 61.770 62.100 0.049 0.000 1.050 247 T CB 0.554 69.478 68.868 0.093 0.000 1.159 247 T HN 0.933 nan 8.240 nan 0.000 0.469 248 V N 1.017 120.938 119.914 0.012 0.000 2.994 248 V HA 0.747 4.867 4.120 -0.001 0.000 0.318 248 V C -0.058 175.855 176.094 -0.302 0.000 1.085 248 V CA -1.492 60.742 62.300 -0.109 0.000 0.998 248 V CB 1.258 32.942 31.823 -0.232 0.000 1.063 248 V HN 0.968 nan 8.190 nan 0.000 0.447 249 Y N 4.001 123.946 120.300 -0.591 0.000 2.805 249 Y HA 0.224 4.774 4.550 -0.001 0.000 0.337 249 Y C -1.682 173.852 175.900 -0.609 0.000 1.252 249 Y CA -0.643 56.876 58.100 -0.968 0.000 1.515 249 Y CB 0.936 39.117 38.460 -0.466 0.000 1.305 249 Y HN 0.575 nan 8.280 nan 0.000 0.600 250 P HA -0.205 nan 4.420 nan 0.000 0.217 250 P C 0.524 177.658 177.300 -0.277 0.000 1.148 250 P CA 1.697 64.266 63.100 -0.886 0.000 0.828 250 P CB 0.039 30.749 31.700 -1.650 0.000 0.783 251 F N -2.673 117.039 119.950 -0.396 0.000 2.639 251 F HA 0.149 4.675 4.527 -0.001 0.000 0.300 251 F C 1.207 177.082 175.800 0.125 0.000 1.109 251 F CA -1.306 56.680 58.000 -0.023 0.000 1.335 251 F CB -1.399 37.648 39.000 0.078 0.000 1.014 251 F HN 0.035 nan 8.300 nan 0.000 0.537 252 H N 1.153 120.330 119.070 0.179 0.000 2.929 252 H HA -0.083 4.473 4.556 -0.001 0.000 0.358 252 H C 1.225 176.586 175.328 0.056 0.000 1.111 252 H CA 0.899 57.011 56.048 0.107 0.000 1.409 252 H CB 0.925 30.713 29.762 0.043 0.000 1.373 252 H HN 0.259 nan 8.280 nan 0.000 0.610 253 N N 1.081 119.499 118.700 -0.470 0.000 2.364 253 N HA -0.191 4.549 4.740 -0.001 0.000 0.183 253 N C 1.454 176.896 175.510 -0.113 0.000 1.022 253 N CA 1.734 54.630 53.050 -0.256 0.000 0.883 253 N CB -0.398 37.932 38.487 -0.262 0.000 0.965 253 N HN 0.593 nan 8.380 nan 0.000 0.438 254 T N -4.014 110.538 114.554 -0.003 0.000 3.035 254 T HA 0.070 4.420 4.350 -0.001 0.000 0.268 254 T C 1.359 176.096 174.700 0.061 0.000 1.109 254 T CA 0.609 62.767 62.100 0.096 0.000 1.119 254 T CB -0.149 68.844 68.868 0.209 0.000 0.900 254 T HN 0.120 nan 8.240 nan 0.000 0.503 255 N N 0.610 119.343 118.700 0.055 0.000 2.432 255 N HA 0.145 4.884 4.740 -0.001 0.000 0.174 255 N C 0.410 175.908 175.510 -0.020 0.000 1.037 255 N CA 0.632 53.689 53.050 0.012 0.000 0.892 255 N CB 0.978 39.464 38.487 -0.001 0.000 1.049 255 N HN 0.493 nan 8.380 nan 0.000 0.442 256 T N -1.294 113.240 114.554 -0.034 0.000 2.894 256 T HA 0.498 4.848 4.350 -0.001 0.000 0.309 256 T C 0.049 174.723 174.700 -0.044 0.000 1.208 256 T CA -0.406 61.651 62.100 -0.072 0.000 1.016 256 T CB 1.619 70.401 68.868 -0.142 0.000 1.192 256 T HN 0.019 nan 8.240 nan 0.000 0.491 257 K N 1.005 121.417 120.400 0.020 0.000 2.374 257 K HA 0.207 4.526 4.320 -0.001 0.000 0.196 257 K C 1.266 177.996 176.600 0.217 0.000 1.023 257 K CA 0.708 57.062 56.287 0.111 0.000 1.103 257 K CB -0.647 31.952 32.500 0.165 0.000 0.848 257 K HN 0.905 nan 8.250 nan 0.000 0.528 258 H N -1.359 117.702 119.070 -0.015 0.000 2.586 258 H HA 0.292 4.848 4.556 -0.001 0.000 0.273 258 H C 2.233 177.593 175.328 0.055 0.000 0.997 258 H CA 0.339 56.469 56.048 0.137 0.000 1.177 258 H CB 0.933 30.941 29.762 0.410 0.000 1.471 258 H HN 0.500 nan 8.280 nan 0.000 0.538 259 A N 0.915 123.682 122.820 -0.089 0.000 2.019 259 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 259 A C 2.574 180.286 177.584 0.214 0.000 1.164 259 A CA 1.336 53.367 52.037 -0.009 0.000 0.644 259 A CB -0.935 17.993 19.000 -0.121 0.000 0.805 259 A HN 0.467 nan 8.150 nan 0.000 0.449 260 G N -1.795 106.999 108.800 -0.009 0.000 2.479 260 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.220 260 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.220 260 G C 1.212 176.018 174.900 -0.157 0.000 1.115 260 G CA 1.076 46.135 45.100 -0.069 0.000 0.757 260 G HN 0.592 nan 8.290 nan 0.000 0.560 261 Y N 1.066 121.140 120.300 -0.376 0.000 2.544 261 Y HA 0.454 5.004 4.550 -0.001 0.000 0.286 261 Y C 2.187 177.587 175.900 -0.834 0.000 1.141 261 Y CA -0.694 56.839 58.100 -0.945 0.000 1.299 261 Y CB -0.389 36.994 38.460 -1.796 0.000 1.030 261 Y HN 0.273 nan 8.280 nan 0.000 0.543 265 S N 0.140 115.849 115.700 0.014 0.000 2.603 265 S HA 0.653 5.123 4.470 -0.001 0.000 0.268 265 S C 0.539 175.151 174.600 0.019 0.000 1.317 265 S CA 0.202 58.419 58.200 0.028 0.000 1.012 265 S CB 0.651 63.870 63.200 0.030 0.000 0.926 265 S HN 0.785 nan 8.310 nan 0.000 0.539 269 I N 1.574 122.114 120.570 -0.050 0.000 2.252 269 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 269 I C 1.946 178.107 176.117 0.074 0.000 1.102 269 I CA 1.830 63.189 61.300 0.099 0.000 1.385 269 I CB -0.967 37.105 38.000 0.120 0.000 1.064 269 I HN 0.318 nan 8.210 nan 0.000 0.414 270 D N 0.930 121.337 120.400 0.012 0.000 2.144 270 D HA -0.129 4.511 4.640 -0.001 0.000 0.200 270 D C 2.188 178.483 176.300 -0.008 0.000 0.978 270 D CA 0.953 54.960 54.000 0.012 0.000 0.833 270 D CB -0.166 40.633 40.800 -0.001 0.000 0.961 270 D HN 0.329 nan 8.370 nan 0.000 0.470 271 K N -0.236 120.117 120.400 -0.078 0.000 2.097 271 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 271 K C 1.972 178.595 176.600 0.038 0.000 1.049 271 K CA 0.670 56.910 56.287 -0.079 0.000 0.933 271 K CB -0.133 32.257 32.500 -0.184 0.000 0.717 271 K HN 0.071 nan 8.250 nan 0.000 0.442 272 F N 1.852 121.826 119.950 0.040 0.000 2.084 272 F HA -0.119 4.407 4.527 -0.001 0.000 0.296 272 F C 2.115 177.936 175.800 0.034 0.000 1.111 272 F CA 1.175 59.205 58.000 0.050 0.000 1.224 272 F CB -0.594 38.415 39.000 0.016 0.000 0.991 272 F HN -0.095 nan 8.300 nan 0.000 0.471 273 K N -0.059 120.461 120.400 0.201 0.000 2.103 273 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 273 K C 2.205 178.718 176.600 -0.144 0.000 1.048 273 K CA 1.295 57.556 56.287 -0.042 0.000 0.930 273 K CB -0.489 32.031 32.500 0.033 0.000 0.716 273 K HN 0.209 nan 8.250 nan 0.000 0.444 274 A N 0.983 123.784 122.820 -0.031 0.000 2.015 274 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 274 A C 1.940 179.513 177.584 -0.017 0.000 1.163 274 A CA 1.833 53.849 52.037 -0.035 0.000 0.646 274 A CB -0.433 18.562 19.000 -0.008 0.000 0.806 274 A HN 0.445 nan 8.150 nan 0.000 0.448 275 T N -4.958 109.627 114.554 0.052 0.000 3.129 275 T HA 0.434 4.783 4.350 -0.001 0.000 0.267 275 T C 1.087 175.908 174.700 0.201 0.000 1.018 275 T CA 0.816 63.002 62.100 0.144 0.000 0.903 275 T CB -0.018 69.020 68.868 0.283 0.000 1.067 275 T HN 1.574 nan 8.240 nan 0.000 0.549 276 G N 2.131 110.903 108.800 -0.046 0.000 2.356 276 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.296 276 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.296 276 G C -0.297 174.759 174.900 0.260 0.000 1.022 276 G CA 0.191 45.203 45.100 -0.147 0.000 0.961 276 G HN 0.668 nan 8.290 nan 0.000 0.510 277 D N 0.152 120.708 120.400 0.259 0.000 2.365 277 D HA 0.294 4.934 4.640 -0.001 0.000 0.237 277 D C 1.982 178.222 176.300 -0.100 0.000 1.190 277 D CA -0.518 53.432 54.000 -0.084 0.000 0.867 277 D CB 0.100 40.925 40.800 0.042 0.000 1.050 277 D HN 0.496 nan 8.370 nan 0.000 0.491 278 I N 0.908 121.406 120.570 -0.121 0.000 3.334 278 I HA 0.065 4.234 4.170 -0.001 0.000 0.282 278 I C 1.070 177.062 176.117 -0.207 0.000 1.313 278 I CA -0.224 61.053 61.300 -0.039 0.000 1.396 278 I CB -0.052 38.006 38.000 0.095 0.000 1.054 278 I HN -0.012 nan 8.210 nan 0.000 0.495 282 Y N -1.387 119.040 120.300 0.213 0.000 2.503 282 Y HA 0.106 4.656 4.550 -0.001 0.000 0.278 282 Y C 1.953 178.185 175.900 0.553 0.000 1.111 282 Y CA 0.851 59.135 58.100 0.306 0.000 1.270 282 Y CB -0.113 38.464 38.460 0.195 0.000 1.063 282 Y HN 0.026 nan 8.280 nan 0.000 0.548 283 Y N -0.576 120.006 120.300 0.470 0.000 2.314 283 Y HA 0.324 4.873 4.550 -0.001 0.000 0.294 283 Y C 1.264 177.560 175.900 0.659 0.000 1.119 283 Y CA -0.159 58.346 58.100 0.674 0.000 1.179 283 Y CB -0.570 38.177 38.460 0.477 0.000 1.025 283 Y HN -0.090 nan 8.280 nan 0.000 0.541 284 A N 0.621 123.804 122.820 0.605 0.000 2.350 284 A HA 0.662 4.982 4.320 -0.001 0.000 0.318 284 A C -0.309 177.590 177.584 0.526 0.000 1.132 284 A CA -0.742 51.594 52.037 0.499 0.000 0.811 284 A CB 1.374 20.611 19.000 0.395 0.000 1.313 284 A HN 0.150 nan 8.150 nan 0.000 0.454 285 K N -0.006 120.620 120.400 0.377 0.000 2.350 285 K HA 0.740 5.060 4.320 -0.001 0.000 0.241 285 K C -3.134 173.334 176.600 -0.220 0.000 0.994 285 K CA -1.998 54.377 56.287 0.147 0.000 0.839 285 K CB 1.513 34.123 32.500 0.183 0.000 1.244 285 K HN 0.267 nan 8.250 nan 0.000 0.443 286 P HA 0.002 nan 4.420 nan 0.000 0.269 286 P C -0.869 176.126 177.300 -0.508 0.000 1.215 286 P CA -0.231 62.330 63.100 -0.899 0.000 0.780 286 P CB 0.609 31.905 31.700 -0.674 0.000 0.898 287 A N 2.394 124.932 122.820 -0.470 0.000 2.492 287 A HA 0.035 4.355 4.320 -0.001 0.000 0.254 287 A C 1.521 178.914 177.584 -0.317 0.000 1.091 287 A CA 0.114 51.925 52.037 -0.378 0.000 0.768 287 A CB -0.177 18.667 19.000 -0.260 0.000 1.028 287 A HN 0.497 nan 8.150 nan 0.000 0.498 288 K N 3.034 123.238 120.400 -0.327 0.000 2.148 288 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 288 K C 1.811 178.310 176.600 -0.169 0.000 1.050 288 K CA 2.076 58.226 56.287 -0.228 0.000 0.942 288 K CB -0.241 32.128 32.500 -0.217 0.000 0.724 288 K HN 0.742 nan 8.250 nan 0.000 0.446 289 A N 0.831 123.553 122.820 -0.163 0.000 1.969 289 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 289 A C 1.799 179.327 177.584 -0.093 0.000 1.169 289 A CA 1.264 53.238 52.037 -0.106 0.000 0.635 289 A CB -0.337 18.615 19.000 -0.080 0.000 0.810 289 A HN 0.155 nan 8.150 nan 0.000 0.445 290 K N -0.009 120.321 120.400 -0.116 0.000 2.031 290 K HA 0.024 4.344 4.320 -0.001 0.000 0.205 290 K C 1.918 178.462 176.600 -0.092 0.000 1.049 290 K CA 1.006 57.235 56.287 -0.096 0.000 0.939 290 K CB -0.747 31.683 32.500 -0.116 0.000 0.717 290 K HN 0.534 nan 8.250 nan 0.000 0.438 291 L N 1.632 122.782 121.223 -0.123 0.000 2.043 291 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 291 L C 1.852 178.681 176.870 -0.070 0.000 1.075 291 L CA 1.229 56.010 54.840 -0.099 0.000 0.752 291 L CB -0.664 41.325 42.059 -0.116 0.000 0.891 291 L HN 0.197 nan 8.230 nan 0.000 0.432 292 N N 0.061 118.718 118.700 -0.072 0.000 2.364 292 N HA -0.157 4.582 4.740 -0.001 0.000 0.183 292 N C 1.512 176.998 175.510 -0.040 0.000 1.022 292 N CA 0.974 53.992 53.050 -0.054 0.000 0.883 292 N CB -0.121 38.333 38.487 -0.056 0.000 0.965 292 N HN 0.481 nan 8.380 nan 0.000 0.438 293 E N -0.525 119.652 120.200 -0.038 0.000 2.481 293 E HA 0.106 4.455 4.350 -0.001 0.000 0.195 293 E C 0.728 177.317 176.600 -0.018 0.000 1.047 293 E CA 0.264 56.649 56.400 -0.025 0.000 0.867 293 E CB 0.123 29.811 29.700 -0.020 0.000 0.858 293 E HN 0.388 nan 8.360 nan 0.000 0.513 294 G N 1.057 109.842 108.800 -0.024 0.000 2.157 294 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.239 294 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.239 294 G C 0.318 175.213 174.900 -0.009 0.000 0.982 294 G CA 0.085 45.176 45.100 -0.016 0.000 0.650 294 G HN 0.137 nan 8.290 nan 0.000 0.527 295 V N 2.403 122.309 119.914 -0.014 0.000 2.555 295 V HA 0.523 4.643 4.120 -0.001 0.000 0.286 295 V C 1.318 177.406 176.094 -0.010 0.000 1.044 295 V CA 0.421 62.721 62.300 0.000 0.000 1.026 295 V CB 0.958 32.781 31.823 -0.001 0.000 0.981 295 V HN 0.723 nan 8.190 nan 0.000 0.480 296 T N 2.142 116.707 114.554 0.019 0.000 2.899 296 T HA 0.542 4.892 4.350 -0.001 0.000 0.284 296 T C 1.226 175.949 174.700 0.037 0.000 1.004 296 T CA -0.082 62.029 62.100 0.018 0.000 1.043 296 T CB 1.671 70.557 68.868 0.029 0.000 1.013 296 T HN 0.754 nan 8.240 nan 0.000 0.518 297 A N 1.229 124.069 122.820 0.033 0.000 2.015 297 A HA -0.064 4.256 4.320 -0.001 0.000 0.219 297 A C 2.019 179.750 177.584 0.245 0.000 1.163 297 A CA 1.457 53.534 52.037 0.067 0.000 0.646 297 A CB -0.856 18.196 19.000 0.088 0.000 0.806 297 A HN 0.995 nan 8.150 nan 0.000 0.448 298 D N -0.075 120.415 120.400 0.150 0.000 2.371 298 D HA -0.012 4.627 4.640 -0.001 0.000 0.221 298 D C 0.124 176.559 176.300 0.225 0.000 0.986 298 D CA 0.505 54.566 54.000 0.103 0.000 0.899 298 D CB -0.218 40.549 40.800 -0.056 0.000 0.902 298 D HN 0.256 nan 8.370 nan 0.000 0.530 299 S N 0.233 116.097 115.700 0.274 0.000 2.537 299 S HA 0.148 4.618 4.470 -0.001 0.000 0.275 299 S C 0.307 175.149 174.600 0.404 0.000 1.272 299 S CA -0.889 57.489 58.200 0.296 0.000 1.050 299 S CB 0.938 64.269 63.200 0.219 0.000 0.961 299 S HN 0.255 nan 8.310 nan 0.000 0.496 300 W N 1.522 123.032 121.300 0.351 0.000 2.350 300 W HA -0.115 4.544 4.660 -0.001 0.000 0.289 300 W C 1.910 178.556 176.519 0.211 0.000 1.215 300 W CA 1.008 58.484 57.345 0.218 0.000 1.236 300 W CB -0.316 29.211 29.460 0.111 0.000 1.130 300 W HN 0.717 nan 8.180 nan 0.000 0.541 301 D N -0.255 120.364 120.400 0.365 0.000 2.312 301 D HA -0.079 4.560 4.640 -0.001 0.000 0.211 301 D C 2.106 178.491 176.300 0.142 0.000 0.964 301 D CA 1.233 55.365 54.000 0.221 0.000 0.877 301 D CB -0.192 40.703 40.800 0.158 0.000 0.924 301 D HN 0.010 nan 8.370 nan 0.000 0.515 302 A N -0.811 122.088 122.820 0.132 0.000 2.121 302 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 302 A C 0.039 177.434 177.584 -0.314 0.000 1.154 302 A CA 0.549 52.520 52.037 -0.111 0.000 0.679 302 A CB -0.463 18.411 19.000 -0.210 0.000 0.795 302 A HN 0.269 nan 8.150 nan 0.000 0.458 303 Y N -0.641 119.642 120.300 -0.030 0.000 2.330 303 Y HA 0.628 5.177 4.550 -0.001 0.000 0.336 303 Y C -0.002 175.896 175.900 -0.003 0.000 1.036 303 Y CA -0.842 57.228 58.100 -0.049 0.000 1.125 303 Y CB 0.942 39.337 38.460 -0.107 0.000 1.194 303 Y HN 0.002 nan 8.280 nan 0.000 0.469 304 I N 2.782 123.409 120.570 0.096 0.000 2.447 304 I HA 0.426 4.596 4.170 -0.001 0.000 0.287 304 I C 0.422 176.605 176.117 0.109 0.000 1.023 304 I CA -0.812 60.538 61.300 0.083 0.000 1.083 304 I CB 1.834 39.859 38.000 0.042 0.000 1.245 304 I HN 0.781 nan 8.210 nan 0.000 0.434 305 G N 3.576 112.437 108.800 0.101 0.000 2.444 305 G HA2 0.469 4.428 3.960 -0.001 0.000 0.268 305 G HA3 0.469 4.428 3.960 -0.001 0.000 0.268 305 G C -0.402 174.550 174.900 0.086 0.000 1.203 305 G CA -0.084 45.070 45.100 0.090 0.000 0.835 305 G HN 0.491 nan 8.290 nan 0.000 0.543 306 T N 1.512 116.119 114.554 0.089 0.000 2.758 306 T HA 0.217 4.566 4.350 -0.001 0.000 0.285 306 T C -0.375 174.358 174.700 0.056 0.000 0.981 306 T CA -0.336 61.813 62.100 0.082 0.000 0.965 306 T CB 1.394 70.321 68.868 0.099 0.000 0.927 306 T HN 0.560 nan 8.240 nan 0.000 0.448 307 D N 4.766 125.193 120.400 0.046 0.000 2.338 307 D HA 0.151 4.790 4.640 -0.001 0.000 0.255 307 D C -1.475 174.840 176.300 0.025 0.000 1.237 307 D CA -2.203 51.815 54.000 0.030 0.000 0.883 307 D CB 1.382 42.199 40.800 0.029 0.000 1.087 307 D HN 0.142 nan 8.370 nan 0.000 0.485 308 P HA -0.034 nan 4.420 nan 0.000 0.245 308 P C 0.935 178.155 177.300 -0.132 0.000 1.212 308 P CA 0.411 63.482 63.100 -0.049 0.000 0.774 308 P CB 0.062 31.721 31.700 -0.067 0.000 0.999 309 S N -1.517 114.153 115.700 -0.050 0.000 2.562 309 S HA 0.065 4.535 4.470 -0.001 0.000 0.221 309 S C 0.815 175.487 174.600 0.121 0.000 0.975 309 S CA -0.184 58.015 58.200 -0.002 0.000 0.918 309 S CB -1.022 62.181 63.200 0.005 0.000 0.772 309 S HN 0.026 nan 8.310 nan 0.000 0.531 310 L N 2.153 123.449 121.223 0.121 0.000 2.467 310 L HA 0.304 4.644 4.340 -0.001 0.000 0.270 310 L C -2.242 174.774 176.870 0.243 0.000 1.205 310 L CA -2.192 52.732 54.840 0.140 0.000 0.828 310 L CB -0.080 42.033 42.059 0.090 0.000 1.101 310 L HN 0.034 nan 8.230 nan 0.000 0.479 311 P HA -0.141 nan 4.420 nan 0.000 0.263 311 P C 0.269 177.662 177.300 0.155 0.000 1.175 311 P CA 0.240 63.425 63.100 0.142 0.000 0.761 311 P CB 0.271 32.011 31.700 0.066 0.000 0.794 312 F N 4.327 124.290 119.950 0.021 0.000 2.202 312 F HA -0.226 4.300 4.527 -0.001 0.000 0.301 312 F C 1.965 177.782 175.800 0.028 0.000 1.082 312 F CA 1.851 59.879 58.000 0.047 0.000 1.313 312 F CB -0.306 38.649 39.000 -0.075 0.000 1.024 312 F HN 0.450 nan 8.300 nan 0.000 0.495 313 E N -0.493 119.654 120.200 -0.088 0.000 2.150 313 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 313 E C 1.933 178.433 176.600 -0.167 0.000 0.985 313 E CA 1.348 57.659 56.400 -0.147 0.000 0.814 313 E CB -0.735 28.945 29.700 -0.032 0.000 0.752 313 E HN 0.590 nan 8.360 nan 0.000 0.466 314 Q N 0.348 120.086 119.800 -0.103 0.000 2.079 314 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 314 Q C 2.375 178.311 176.000 -0.108 0.000 0.974 314 Q CA 1.118 56.879 55.803 -0.070 0.000 0.840 314 Q CB 0.008 28.737 28.738 -0.014 0.000 0.898 314 Q HN 0.382 nan 8.270 nan 0.000 0.430 315 I N 1.187 121.658 120.570 -0.166 0.000 2.208 315 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 315 I C 2.441 178.381 176.117 -0.296 0.000 1.097 315 I CA 1.347 62.531 61.300 -0.194 0.000 1.363 315 I CB -1.021 36.859 38.000 -0.200 0.000 1.051 315 I HN 0.366 nan 8.210 nan 0.000 0.413 316 E N 1.730 121.597 120.200 -0.555 0.000 2.077 316 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 316 E C 2.139 178.663 176.600 -0.127 0.000 0.989 316 E CA 1.665 57.819 56.400 -0.410 0.000 0.800 316 E CB -0.001 29.423 29.700 -0.460 0.000 0.746 316 E HN 0.405 nan 8.360 nan 0.000 0.452 317 K N 0.127 120.458 120.400 -0.114 0.000 2.097 317 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 317 K C 1.989 178.586 176.600 -0.004 0.000 1.050 317 K CA 1.253 57.516 56.287 -0.040 0.000 0.938 317 K CB -0.227 32.252 32.500 -0.036 0.000 0.718 317 K HN 0.109 nan 8.250 nan 0.000 0.442 318 A N -0.113 122.707 122.820 -0.001 0.000 1.930 318 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 318 A C 2.076 179.726 177.584 0.111 0.000 1.175 318 A CA 1.315 53.385 52.037 0.054 0.000 0.627 318 A CB -0.846 18.190 19.000 0.059 0.000 0.815 318 A HN 0.569 nan 8.150 nan 0.000 0.443 319 Y N 0.530 120.771 120.300 -0.098 0.000 2.200 319 Y HA -0.022 4.528 4.550 -0.001 0.000 0.290 319 Y C 2.621 178.524 175.900 0.004 0.000 1.137 319 Y CA 1.180 59.167 58.100 -0.187 0.000 1.163 319 Y CB -0.440 37.816 38.460 -0.341 0.000 0.988 319 Y HN 0.296 nan 8.280 nan 0.000 0.518 320 A N -0.732 122.101 122.820 0.023 0.000 1.933 320 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 320 A C 2.095 179.651 177.584 -0.047 0.000 1.175 320 A CA 2.198 54.224 52.037 -0.018 0.000 0.628 320 A CB -1.360 17.658 19.000 0.030 0.000 0.814 320 A HN 0.563 nan 8.150 nan 0.000 0.444 321 T N -3.185 111.359 114.554 -0.016 0.000 3.144 321 T HA 0.267 4.617 4.350 -0.001 0.000 0.249 321 T C 0.232 174.919 174.700 -0.021 0.000 1.089 321 T CA 0.603 62.693 62.100 -0.017 0.000 0.989 321 T CB -0.427 68.438 68.868 -0.004 0.000 0.992 321 T HN 0.601 nan 8.240 nan 0.000 0.540 322 E N 0.671 120.873 120.200 0.004 0.000 2.586 322 E HA -0.208 4.141 4.350 -0.001 0.000 0.259 322 E C -0.338 176.216 176.600 -0.077 0.000 1.107 322 E CA 0.339 56.722 56.400 -0.029 0.000 0.754 322 E CB -1.767 27.838 29.700 -0.158 0.000 1.335 322 E HN 0.718 nan 8.360 nan 0.000 0.411 323 Q N 0.176 120.020 119.800 0.073 0.000 3.207 323 Q HA 0.268 4.607 4.340 -0.001 0.000 0.335 323 Q C -0.589 175.498 176.000 0.144 0.000 1.374 323 Q CA -0.041 55.788 55.803 0.044 0.000 1.023 323 Q CB -0.144 28.620 28.738 0.043 0.000 1.576 323 Q HN 0.405 nan 8.270 nan 0.000 0.515 324 Y N -4.026 116.254 120.300 -0.032 0.000 2.641 324 Y HA 0.511 5.061 4.550 -0.001 0.000 0.333 324 Y C -1.245 174.645 175.900 -0.017 0.000 1.174 324 Y CA -1.272 56.828 58.100 -0.000 0.000 1.057 324 Y CB 0.831 39.316 38.460 0.040 0.000 1.322 324 Y HN -0.154 nan 8.280 nan 0.000 0.457 325 S N 1.720 117.419 115.700 -0.002 0.000 2.433 325 S HA 0.707 5.176 4.470 -0.001 0.000 0.310 325 S C 0.221 174.907 174.600 0.144 0.000 1.097 325 S CA -0.222 57.946 58.200 -0.053 0.000 1.103 325 S CB 1.053 64.297 63.200 0.074 0.000 0.992 325 S HN 1.122 nan 8.310 nan 0.000 0.469 326 G N 1.480 110.338 108.800 0.095 0.000 2.532 326 G HA2 0.594 4.554 3.960 -0.001 0.000 0.291 326 G HA3 0.594 4.554 3.960 -0.001 0.000 0.291 326 G C -0.594 174.445 174.900 0.232 0.000 1.349 326 G CA -0.681 44.554 45.100 0.225 0.000 1.038 326 G HN 0.502 nan 8.290 nan 0.000 0.518 327 F N 0.831 120.989 119.950 0.347 0.000 2.602 327 F HA 0.078 4.605 4.527 -0.001 0.000 0.367 327 F C 1.471 177.544 175.800 0.455 0.000 1.126 327 F CA -0.398 57.849 58.000 0.411 0.000 1.321 327 F CB 0.259 39.506 39.000 0.411 0.000 1.094 327 F HN 0.306 nan 8.300 nan 0.000 0.594 328 N N 1.726 120.934 118.700 0.847 0.000 2.344 328 N HA -0.025 4.714 4.740 -0.001 0.000 0.236 328 N C 0.799 176.656 175.510 0.578 0.000 1.279 328 N CA 0.491 53.946 53.050 0.675 0.000 0.882 328 N CB 0.986 39.868 38.487 0.660 0.000 1.110 328 N HN 0.726 nan 8.380 nan 0.000 0.436 329 A N 3.805 126.884 122.820 0.431 0.000 2.067 329 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 329 A C 2.071 179.879 177.584 0.373 0.000 1.158 329 A CA 1.208 53.469 52.037 0.373 0.000 0.661 329 A CB -0.380 18.781 19.000 0.269 0.000 0.801 329 A HN 0.890 nan 8.150 nan 0.000 0.452 330 R N -1.700 118.935 120.500 0.226 0.000 2.152 330 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 330 R C 1.282 177.482 176.300 -0.167 0.000 1.117 330 R CA 1.768 57.767 56.100 -0.169 0.000 0.981 330 R CB -0.651 29.342 30.300 -0.512 0.000 0.870 330 R HN 0.517 nan 8.270 nan 0.000 0.451 331 Y N 1.527 121.842 120.300 0.026 0.000 2.475 331 Y HA 0.010 4.559 4.550 -0.001 0.000 0.289 331 Y C 2.391 178.329 175.900 0.064 0.000 1.121 331 Y CA 1.438 59.461 58.100 -0.128 0.000 1.257 331 Y CB 0.452 38.787 38.460 -0.208 0.000 1.026 331 Y HN 0.355 nan 8.280 nan 0.000 0.555 332 T N -5.923 108.800 114.554 0.282 0.000 2.989 332 T HA 0.100 4.449 4.350 -0.001 0.000 0.250 332 T C 0.820 175.588 174.700 0.113 0.000 0.981 332 T CA 0.351 62.583 62.100 0.220 0.000 0.980 332 T CB 0.093 69.093 68.868 0.221 0.000 1.133 332 T HN -0.024 nan 8.240 nan 0.000 0.489 333 D N -0.081 120.447 120.400 0.213 0.000 2.469 333 D HA 0.220 4.859 4.640 -0.001 0.000 0.213 333 D C -0.856 175.706 176.300 0.438 0.000 1.135 333 D CA -0.195 53.923 54.000 0.197 0.000 0.834 333 D CB 0.508 41.413 40.800 0.174 0.000 1.009 333 D HN 0.423 nan 8.370 nan 0.000 0.507 334 Y N 1.672 122.136 120.300 0.273 0.000 2.356 334 Y HA 0.339 4.888 4.550 -0.001 0.000 0.334 334 Y C -2.013 173.907 175.900 0.032 0.000 0.958 334 Y CA -2.710 55.463 58.100 0.121 0.000 1.196 334 Y CB 1.859 40.256 38.460 -0.105 0.000 1.137 334 Y HN -0.244 nan 8.280 nan 0.000 0.485 335 P HA -0.210 nan 4.420 nan 0.000 0.216 335 P C 1.458 178.465 177.300 -0.488 0.000 1.153 335 P CA 2.542 65.246 63.100 -0.660 0.000 0.858 335 P CB 0.218 31.598 31.700 -0.533 0.000 0.789 336 S N -2.069 113.222 115.700 -0.681 0.000 2.522 336 S HA 0.148 4.617 4.470 -0.001 0.000 0.227 336 S C 1.690 176.137 174.600 -0.255 0.000 0.986 336 S CA 0.580 58.546 58.200 -0.390 0.000 0.929 336 S CB -1.477 61.472 63.200 -0.418 0.000 0.769 336 S HN 0.340 nan 8.310 nan 0.000 0.529 337 G N 2.598 111.159 108.800 -0.398 0.000 2.690 337 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.334 337 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.334 337 G C -0.172 174.507 174.900 -0.369 0.000 1.250 337 G CA 0.925 45.691 45.100 -0.558 0.000 0.994 337 G HN 1.065 nan 8.290 nan 0.000 0.549 338 E N 0.159 120.141 120.200 -0.364 0.000 2.367 338 E HA 0.638 4.987 4.350 -0.001 0.000 0.273 338 E C -3.194 173.590 176.600 0.306 0.000 0.903 338 E CA -2.383 53.996 56.400 -0.034 0.000 0.764 338 E CB 2.384 32.087 29.700 0.005 0.000 1.252 338 E HN 0.363 nan 8.360 nan 0.000 0.446 339 P HA -0.034 nan 4.420 nan 0.000 0.266 339 P C -0.698 176.892 177.300 0.483 0.000 1.193 339 P CA -0.232 63.105 63.100 0.396 0.000 0.770 339 P CB 0.493 32.407 31.700 0.358 0.000 0.836 340 V N 4.400 124.537 119.914 0.372 0.000 2.350 340 V HA 0.168 4.287 4.120 -0.001 0.000 0.276 340 V C 0.297 176.446 176.094 0.092 0.000 1.028 340 V CA -0.440 62.011 62.300 0.252 0.000 0.860 340 V CB 1.394 33.391 31.823 0.290 0.000 0.990 340 V HN 0.230 nan 8.190 nan 0.000 0.453 341 V N 6.825 126.705 119.914 -0.056 0.000 2.472 341 V HA 0.491 4.611 4.120 -0.001 0.000 0.290 341 V C 0.895 176.841 176.094 -0.247 0.000 1.037 341 V CA -0.660 61.548 62.300 -0.152 0.000 0.908 341 V CB 1.718 33.385 31.823 -0.260 0.000 0.985 341 V HN 0.791 nan 8.190 nan 0.000 0.454 342 R N 2.860 123.386 120.500 0.045 0.000 2.142 342 R HA 0.415 4.754 4.340 -0.001 0.000 0.204 342 R C -0.247 176.372 176.300 0.531 0.000 1.059 342 R CA 0.625 56.901 56.100 0.294 0.000 1.055 342 R CB 0.148 30.613 30.300 0.275 0.000 0.976 342 R HN 0.509 nan 8.270 nan 0.000 0.483 343 L N 0.485 121.939 121.223 0.385 0.000 2.406 343 L HA 0.609 4.948 4.340 -0.001 0.000 0.272 343 L C -0.142 176.908 176.870 0.300 0.000 0.980 343 L CA -0.789 54.288 54.840 0.394 0.000 0.831 343 L CB 2.327 44.588 42.059 0.337 0.000 1.253 343 L HN 0.102 nan 8.230 nan 0.000 0.406 344 G N -0.181 108.818 108.800 0.331 0.000 2.658 344 G HA2 0.299 4.259 3.960 -0.001 0.000 0.292 344 G HA3 0.299 4.259 3.960 -0.001 0.000 0.292 344 G C -0.566 174.474 174.900 0.233 0.000 1.320 344 G CA -0.275 44.976 45.100 0.252 0.000 0.933 344 G HN 0.444 nan 8.290 nan 0.000 0.476 345 Y N 1.103 121.458 120.300 0.091 0.000 2.163 345 Y HA 0.012 4.561 4.550 -0.001 0.000 0.288 345 Y C 2.803 178.732 175.900 0.048 0.000 1.136 345 Y CA 2.596 60.736 58.100 0.067 0.000 1.147 345 Y CB -0.359 38.138 38.460 0.062 0.000 0.987 345 Y HN 0.492 nan 8.280 nan 0.000 0.509 346 A N 0.328 123.131 122.820 -0.029 0.000 1.865 346 A HA -0.278 4.042 4.320 -0.001 0.000 0.217 346 A C 2.288 179.825 177.584 -0.078 0.000 1.191 346 A CA 2.019 53.969 52.037 -0.144 0.000 0.623 346 A CB -1.120 17.927 19.000 0.079 0.000 0.826 346 A HN 0.650 nan 8.150 nan 0.000 0.444 347 E N -0.461 119.825 120.200 0.144 0.000 2.070 347 E HA -0.346 4.004 4.350 -0.001 0.000 0.197 347 E C 2.219 178.889 176.600 0.116 0.000 1.004 347 E CA 1.762 58.284 56.400 0.204 0.000 0.805 347 E CB -0.259 29.493 29.700 0.087 0.000 0.744 347 E HN 0.769 nan 8.360 nan 0.000 0.451 348 Q N 0.119 119.946 119.800 0.045 0.000 2.124 348 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 348 Q C 1.945 177.904 176.000 -0.068 0.000 0.977 348 Q CA 1.676 57.489 55.803 0.016 0.000 0.850 348 Q CB -0.031 28.727 28.738 0.033 0.000 0.901 348 Q HN 0.310 nan 8.270 nan 0.000 0.429 349 N N -0.526 118.064 118.700 -0.184 0.000 2.244 349 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 349 N C 1.392 176.812 175.510 -0.150 0.000 1.016 349 N CA 0.972 53.882 53.050 -0.233 0.000 0.866 349 N CB -0.115 38.150 38.487 -0.370 0.000 0.980 349 N HN 0.253 nan 8.380 nan 0.000 0.430 350 F N 1.596 121.540 119.950 -0.010 0.000 2.186 350 F HA 0.026 4.552 4.527 -0.001 0.000 0.299 350 F C 2.302 178.083 175.800 -0.031 0.000 1.090 350 F CA 0.410 58.426 58.000 0.026 0.000 1.307 350 F CB -0.524 38.500 39.000 0.040 0.000 1.019 350 F HN -0.048 nan 8.300 nan 0.000 0.489 351 I N -0.338 120.311 120.570 0.133 0.000 2.142 351 I HA -0.317 3.852 4.170 -0.001 0.000 0.240 351 I C 2.312 178.420 176.117 -0.016 0.000 1.078 351 I CA 1.316 62.644 61.300 0.047 0.000 1.343 351 I CB -0.595 37.465 38.000 0.100 0.000 1.046 351 I HN 0.083 nan 8.210 nan 0.000 0.405 352 L N 0.481 121.645 121.223 -0.098 0.000 2.042 352 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 352 L C 2.852 179.520 176.870 -0.337 0.000 1.076 352 L CA 1.396 56.009 54.840 -0.377 0.000 0.749 352 L CB -0.819 40.641 42.059 -1.000 0.000 0.893 352 L HN 0.273 nan 8.230 nan 0.000 0.432 353 A N -0.104 122.654 122.820 -0.104 0.000 1.877 353 A HA -0.279 4.041 4.320 -0.001 0.000 0.216 353 A C 2.290 179.851 177.584 -0.039 0.000 1.186 353 A CA 1.981 54.070 52.037 0.087 0.000 0.620 353 A CB -0.581 18.546 19.000 0.211 0.000 0.822 353 A HN 0.488 nan 8.150 nan 0.000 0.443 354 E N -0.220 119.915 120.200 -0.109 0.000 2.110 354 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 354 E C 2.077 178.402 176.600 -0.458 0.000 0.988 354 E CA 0.981 57.234 56.400 -0.245 0.000 0.804 354 E CB -0.249 29.302 29.700 -0.247 0.000 0.745 354 E HN 0.540 nan 8.360 nan 0.000 0.458 355 A N 1.068 123.570 122.820 -0.531 0.000 1.933 355 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 355 A C 2.351 179.722 177.584 -0.356 0.000 1.175 355 A CA 1.677 53.265 52.037 -0.748 0.000 0.628 355 A CB -0.645 17.964 19.000 -0.651 0.000 0.814 355 A HN 0.415 nan 8.150 nan 0.000 0.444 356 A N -0.573 122.164 122.820 -0.138 0.000 1.873 356 A HA 0.029 4.349 4.320 -0.001 0.000 0.215 356 A C 2.194 179.747 177.584 -0.051 0.000 1.186 356 A CA 1.671 53.718 52.037 0.017 0.000 0.616 356 A CB -0.943 18.165 19.000 0.181 0.000 0.823 356 A HN 0.387 nan 8.150 nan 0.000 0.442 357 V N 0.184 120.032 119.914 -0.109 0.000 2.407 357 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 357 V C 2.489 178.499 176.094 -0.140 0.000 1.055 357 V CA 2.120 64.348 62.300 -0.119 0.000 1.049 357 V CB -0.834 30.901 31.823 -0.146 0.000 0.662 357 V HN 0.500 nan 8.190 nan 0.000 0.455 358 R N -0.153 120.194 120.500 -0.254 0.000 2.276 358 R HA 0.124 4.463 4.340 -0.001 0.000 0.203 358 R C 1.741 178.017 176.300 -0.041 0.000 1.017 358 R CA 0.713 56.660 56.100 -0.256 0.000 1.010 358 R CB -0.104 29.791 30.300 -0.675 0.000 0.900 358 R HN 0.614 nan 8.270 nan 0.000 0.469 359 G N -0.240 108.554 108.800 -0.010 0.000 2.143 359 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.249 359 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.249 359 G C 0.299 175.342 174.900 0.238 0.000 0.981 359 G CA 0.140 45.302 45.100 0.103 0.000 0.665 359 G HN 0.296 nan 8.290 nan 0.000 0.528 360 W N 0.456 121.707 121.300 -0.082 0.000 2.388 360 W HA 0.350 5.009 4.660 -0.001 0.000 0.294 360 W C 1.869 178.398 176.519 0.015 0.000 1.212 360 W CA 1.062 58.356 57.345 -0.084 0.000 1.271 360 W CB -0.364 28.935 29.460 -0.268 0.000 1.126 360 W HN 0.621 nan 8.180 nan 0.000 0.535 361 I N -2.830 117.901 120.570 0.269 0.000 2.892 361 I HA 0.450 4.620 4.170 -0.001 0.000 0.306 361 I C 1.158 177.383 176.117 0.180 0.000 1.078 361 I CA -0.589 60.854 61.300 0.237 0.000 1.032 361 I CB 1.980 40.158 38.000 0.297 0.000 1.229 361 I HN -0.202 nan 8.210 nan 0.000 0.435 362 S N 1.539 117.336 115.700 0.161 0.000 2.558 362 S HA 0.230 4.700 4.470 -0.001 0.000 0.217 362 S C 1.003 175.673 174.600 0.117 0.000 0.975 362 S CA 0.073 58.344 58.200 0.118 0.000 0.912 362 S CB -0.448 62.805 63.200 0.089 0.000 0.776 362 S HN 0.996 nan 8.310 nan 0.000 0.526 363 G N 1.127 110.037 108.800 0.184 0.000 2.667 363 G HA2 0.291 4.251 3.960 -0.001 0.000 0.250 363 G HA3 0.291 4.251 3.960 -0.001 0.000 0.250 363 G C -0.799 174.131 174.900 0.050 0.000 1.212 363 G CA -0.469 44.701 45.100 0.116 0.000 0.874 363 G HN 0.352 nan 8.290 nan 0.000 0.561 364 D N -0.064 120.265 120.400 -0.119 0.000 2.338 364 D HA 0.398 5.038 4.640 -0.001 0.000 0.255 364 D C 1.356 177.614 176.300 -0.069 0.000 1.237 364 D CA 0.478 54.421 54.000 -0.095 0.000 0.883 364 D CB 1.047 41.777 40.800 -0.117 0.000 1.087 364 D HN 0.362 nan 8.370 nan 0.000 0.485 365 A N 3.109 125.961 122.820 0.052 0.000 1.892 365 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 365 A C 2.277 179.916 177.584 0.092 0.000 1.188 365 A CA 1.784 53.890 52.037 0.115 0.000 0.631 365 A CB -0.679 18.333 19.000 0.019 0.000 0.822 365 A HN 0.578 nan 8.150 nan 0.000 0.447 366 S N -0.752 114.965 115.700 0.029 0.000 2.382 366 S HA -0.028 4.442 4.470 -0.001 0.000 0.228 366 S C 2.241 176.905 174.600 0.106 0.000 1.027 366 S CA 1.189 59.438 58.200 0.081 0.000 0.991 366 S CB -0.405 62.820 63.200 0.041 0.000 0.823 366 S HN 0.810 nan 8.310 nan 0.000 0.469 367 A N 0.174 122.986 122.820 -0.014 0.000 1.898 367 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 367 A C 1.846 179.404 177.584 -0.044 0.000 1.181 367 A CA 1.249 53.241 52.037 -0.075 0.000 0.620 367 A CB -0.812 18.073 19.000 -0.190 0.000 0.819 367 A HN 0.527 nan 8.150 nan 0.000 0.442 368 Y N -1.739 118.580 120.300 0.031 0.000 2.145 368 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 368 Y C 2.330 178.218 175.900 -0.021 0.000 1.145 368 Y CA 1.203 59.298 58.100 -0.008 0.000 1.148 368 Y CB -1.187 37.280 38.460 0.011 0.000 0.981 368 Y HN 0.501 nan 8.280 nan 0.000 0.507 369 Y N 1.266 121.614 120.300 0.080 0.000 2.081 369 Y HA -0.291 4.258 4.550 -0.001 0.000 0.280 369 Y C 2.112 177.989 175.900 -0.039 0.000 1.163 369 Y CA 1.940 60.056 58.100 0.026 0.000 1.135 369 Y CB -0.424 38.086 38.460 0.084 0.000 0.970 369 Y HN 0.024 nan 8.280 nan 0.000 0.498 370 K N -0.006 120.401 120.400 0.010 0.000 2.148 370 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 370 K C 2.197 178.740 176.600 -0.095 0.000 1.050 370 K CA 1.394 57.621 56.287 -0.101 0.000 0.942 370 K CB -0.165 32.322 32.500 -0.021 0.000 0.724 370 K HN 0.233 nan 8.250 nan 0.000 0.446 371 K N 1.124 121.477 120.400 -0.078 0.000 2.097 371 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 371 K C 2.091 178.553 176.600 -0.229 0.000 1.049 371 K CA 1.240 57.468 56.287 -0.098 0.000 0.933 371 K CB -0.071 32.387 32.500 -0.070 0.000 0.717 371 K HN 0.132 nan 8.250 nan 0.000 0.442 372 A N 1.168 123.749 122.820 -0.398 0.000 1.873 372 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 372 A C 2.071 179.368 177.584 -0.479 0.000 1.186 372 A CA 1.505 53.095 52.037 -0.746 0.000 0.616 372 A CB -0.560 17.405 19.000 -1.725 0.000 0.823 372 A HN 0.330 nan 8.150 nan 0.000 0.442 373 I N -0.803 119.586 120.570 -0.303 0.000 2.226 373 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 373 I C 2.688 178.869 176.117 0.106 0.000 1.100 373 I CA 1.724 63.047 61.300 0.038 0.000 1.374 373 I CB -0.336 37.687 38.000 0.039 0.000 1.057 373 I HN 0.402 nan 8.210 nan 0.000 0.413 374 R N 1.580 122.101 120.500 0.035 0.000 2.081 374 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 374 R C 2.364 178.723 176.300 0.098 0.000 1.131 374 R CA 1.692 57.834 56.100 0.070 0.000 0.960 374 R CB -0.307 30.025 30.300 0.052 0.000 0.856 374 R HN 0.333 nan 8.270 nan 0.000 0.436 375 A N 1.321 124.194 122.820 0.087 0.000 1.933 375 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 375 A C 1.343 179.069 177.584 0.237 0.000 1.175 375 A CA 1.062 53.205 52.037 0.177 0.000 0.628 375 A CB -0.825 18.253 19.000 0.130 0.000 0.814 375 A HN 0.601 nan 8.150 nan 0.000 0.444 379 F N 2.930 122.858 119.950 -0.036 0.000 2.069 379 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 379 F C 2.033 177.781 175.800 -0.086 0.000 1.113 379 F CA 2.054 60.043 58.000 -0.018 0.000 1.214 379 F CB -0.088 38.948 39.000 0.060 0.000 0.978 379 F HN -0.063 nan 8.300 nan 0.000 0.474 380 I N 0.485 121.011 120.570 -0.073 0.000 2.118 380 I HA -0.390 3.780 4.170 -0.001 0.000 0.241 380 I C 2.761 178.701 176.117 -0.295 0.000 1.070 380 I CA 1.491 62.645 61.300 -0.244 0.000 1.327 380 I CB -1.200 36.587 38.000 -0.355 0.000 1.034 380 I HN 0.292 nan 8.210 nan 0.000 0.405 381 A N 0.105 122.767 122.820 -0.264 0.000 1.908 381 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 381 A C 2.466 179.974 177.584 -0.126 0.000 1.181 381 A CA 2.387 54.323 52.037 -0.169 0.000 0.627 381 A CB -0.831 18.098 19.000 -0.119 0.000 0.818 381 A HN 0.421 nan 8.150 nan 0.000 0.445 382 S N 0.095 115.707 115.700 -0.148 0.000 2.419 382 S HA -0.074 4.396 4.470 -0.001 0.000 0.233 382 S C 1.259 175.751 174.600 -0.179 0.000 1.016 382 S CA 1.116 59.232 58.200 -0.140 0.000 0.974 382 S CB -0.245 62.873 63.200 -0.138 0.000 0.786 382 S HN 0.669 nan 8.310 nan 0.000 0.492 383 N N 0.922 119.461 118.700 -0.268 0.000 2.234 383 N HA 0.137 4.876 4.740 -0.001 0.000 0.227 383 N C -0.877 174.535 175.510 -0.164 0.000 1.151 383 N CA 0.214 53.116 53.050 -0.246 0.000 0.865 383 N CB 1.203 39.419 38.487 -0.452 0.000 1.066 383 N HN 0.186 nan 8.380 nan 0.000 0.515 384 T N 1.476 115.929 114.554 -0.169 0.000 2.881 384 T HA 0.381 4.731 4.350 -0.001 0.000 0.290 384 T C -2.657 171.930 174.700 -0.188 0.000 1.000 384 T CA -1.117 60.831 62.100 -0.253 0.000 0.978 384 T CB 2.759 71.587 68.868 -0.066 0.000 0.997 384 T HN -0.141 nan 8.240 nan 0.000 0.443 385 P HA 0.150 nan 4.420 nan 0.000 0.269 385 P C -0.350 176.971 177.300 0.035 0.000 1.215 385 P CA -0.317 62.718 63.100 -0.109 0.000 0.780 385 P CB 0.426 32.062 31.700 -0.107 0.000 0.898 386 D N 2.634 123.066 120.400 0.054 0.000 2.551 386 D HA 0.063 4.703 4.640 -0.001 0.000 0.223 386 D C -0.526 175.780 176.300 0.011 0.000 1.144 386 D CA 0.184 54.260 54.000 0.127 0.000 1.025 386 D CB -0.468 40.398 40.800 0.110 0.000 1.085 386 D HN 0.248 nan 8.370 nan 0.000 0.506 387 E N 0.716 120.778 120.200 -0.230 0.000 2.367 387 E HA 0.084 4.434 4.350 -0.001 0.000 0.273 387 E C 0.476 176.508 176.600 -0.947 0.000 0.903 387 E CA -0.751 55.393 56.400 -0.427 0.000 0.764 387 E CB 1.785 31.283 29.700 -0.337 0.000 1.252 387 E HN 0.045 nan 8.360 nan 0.000 0.446 388 E N 1.671 121.441 120.200 -0.716 0.000 2.150 388 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 388 E C 1.638 177.817 176.600 -0.703 0.000 0.985 388 E CA 0.920 56.922 56.400 -0.662 0.000 0.814 388 E CB 0.221 29.761 29.700 -0.266 0.000 0.752 388 E HN 0.399 nan 8.360 nan 0.000 0.466 389 V N 0.503 119.991 119.914 -0.710 0.000 2.568 389 V HA -0.254 3.866 4.120 -0.001 0.000 0.253 389 V C 1.529 177.075 176.094 -0.912 0.000 1.072 389 V CA 1.828 63.675 62.300 -0.755 0.000 1.084 389 V CB -0.411 30.938 31.823 -0.789 0.000 0.676 389 V HN 0.288 nan 8.190 nan 0.000 0.469 390 Y N -0.098 119.807 120.300 -0.659 0.000 2.464 390 Y HA 0.143 4.692 4.550 -0.001 0.000 0.288 390 Y C 2.363 177.757 175.900 -0.844 0.000 1.133 390 Y CA 1.005 58.731 58.100 -0.623 0.000 1.223 390 Y CB -0.691 37.482 38.460 -0.477 0.000 1.187 390 Y HN 0.706 nan 8.280 nan 0.000 0.539 391 H N -3.361 115.307 119.070 -0.671 0.000 2.622 391 H HA 0.230 4.786 4.556 -0.001 0.000 0.269 391 H C -0.026 175.098 175.328 -0.341 0.000 0.977 391 H CA -0.043 55.546 56.048 -0.764 0.000 1.179 391 H CB -1.128 28.272 29.762 -0.603 0.000 1.458 391 H HN 0.333 nan 8.280 nan 0.000 0.531 392 H N -0.109 118.962 119.070 0.002 0.000 2.861 392 H HA -0.145 4.410 4.556 -0.001 0.000 0.289 392 H C 1.574 176.862 175.328 -0.066 0.000 1.176 392 H CA 1.194 57.259 56.048 0.029 0.000 1.146 392 H CB -1.359 28.523 29.762 0.202 0.000 1.330 392 H HN 0.834 nan 8.280 nan 0.000 0.379 393 G N -0.753 108.094 108.800 0.079 0.000 2.179 393 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 393 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 393 G C -0.042 174.423 174.900 -0.724 0.000 0.990 393 G CA 0.160 45.077 45.100 -0.304 0.000 0.646 393 G HN 0.655 nan 8.290 nan 0.000 0.517 394 H N 1.403 120.189 119.070 -0.474 0.000 2.328 394 H HA 0.259 4.814 4.556 -0.001 0.000 0.230 394 H C -2.487 172.680 175.328 -0.269 0.000 1.481 394 H CA -1.141 54.643 56.048 -0.439 0.000 1.306 394 H CB 1.129 30.523 29.762 -0.613 0.000 1.531 394 H HN 0.316 nan 8.280 nan 0.000 0.533 395 P HA -0.010 nan 4.420 nan 0.000 0.265 395 P C 0.526 177.847 177.300 0.036 0.000 1.193 395 P CA 0.100 63.070 63.100 -0.215 0.000 0.765 395 P CB 1.308 32.763 31.700 -0.407 0.000 0.823 396 I N 3.253 123.906 120.570 0.139 0.000 2.406 396 I HA 0.050 4.219 4.170 -0.001 0.000 0.293 396 I C 1.381 177.487 176.117 -0.019 0.000 1.101 396 I CA 0.452 61.739 61.300 -0.022 0.000 1.334 396 I CB -0.165 37.704 38.000 -0.218 0.000 1.421 396 I HN 0.393 nan 8.210 nan 0.000 0.513 397 T N 0.556 115.102 114.554 -0.013 0.000 2.950 397 T HA 0.292 4.641 4.350 -0.001 0.000 0.288 397 T C 0.816 175.518 174.700 0.004 0.000 1.035 397 T CA -0.754 61.340 62.100 -0.009 0.000 1.028 397 T CB 2.164 71.024 68.868 -0.013 0.000 1.109 397 T HN 0.474 nan 8.240 nan 0.000 0.514 398 E N 0.827 121.031 120.200 0.007 0.000 2.085 398 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 398 E C 1.939 178.556 176.600 0.028 0.000 0.994 398 E CA 2.315 58.726 56.400 0.018 0.000 0.801 398 E CB -0.369 29.340 29.700 0.014 0.000 0.743 398 E HN 0.909 nan 8.360 nan 0.000 0.453 399 E N -0.324 119.890 120.200 0.024 0.000 2.106 399 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 399 E C 2.015 178.648 176.600 0.054 0.000 0.984 399 E CA 1.158 57.578 56.400 0.034 0.000 0.806 399 E CB -0.346 29.369 29.700 0.024 0.000 0.750 399 E HN 0.246 nan 8.360 nan 0.000 0.458 400 A N 1.405 124.256 122.820 0.053 0.000 1.930 400 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 400 A C 2.219 179.874 177.584 0.117 0.000 1.175 400 A CA 1.267 53.353 52.037 0.082 0.000 0.627 400 A CB -0.555 18.479 19.000 0.057 0.000 0.815 400 A HN 0.336 nan 8.150 nan 0.000 0.443 401 I N -0.346 120.277 120.570 0.088 0.000 2.163 401 I HA -0.249 3.920 4.170 -0.001 0.000 0.240 401 I C 3.010 179.207 176.117 0.133 0.000 1.081 401 I CA 1.069 62.439 61.300 0.116 0.000 1.353 401 I CB -0.433 37.610 38.000 0.071 0.000 1.054 401 I HN 0.337 nan 8.210 nan 0.000 0.407 402 A N 0.781 123.653 122.820 0.087 0.000 1.940 402 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 402 A C 2.505 180.134 177.584 0.075 0.000 1.176 402 A CA 2.104 54.181 52.037 0.067 0.000 0.631 402 A CB -0.870 18.158 19.000 0.046 0.000 0.814 402 A HN 0.470 nan 8.150 nan 0.000 0.446 403 A N -1.361 121.519 122.820 0.100 0.000 1.873 403 A HA -0.001 4.318 4.320 -0.001 0.000 0.215 403 A C 2.048 179.707 177.584 0.125 0.000 1.186 403 A CA 1.547 53.646 52.037 0.103 0.000 0.616 403 A CB -0.716 18.353 19.000 0.116 0.000 0.823 403 A HN 0.668 nan 8.150 nan 0.000 0.442 404 F N 0.691 120.667 119.950 0.044 0.000 2.171 404 F HA -0.095 4.431 4.527 -0.001 0.000 0.300 404 F C 1.799 177.620 175.800 0.035 0.000 1.090 404 F CA 1.397 59.426 58.000 0.048 0.000 1.293 404 F CB -0.239 38.796 39.000 0.058 0.000 1.013 404 F HN 0.125 nan 8.300 nan 0.000 0.486 405 L N -0.208 120.989 121.223 -0.043 0.000 2.265 405 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 405 L C 1.449 178.236 176.870 -0.137 0.000 1.117 405 L CA 1.015 55.784 54.840 -0.119 0.000 0.782 405 L CB -0.488 41.565 42.059 -0.011 0.000 0.914 405 L HN 0.061 nan 8.230 nan 0.000 0.441 406 E N -0.720 119.422 120.200 -0.097 0.000 2.499 406 E HA 0.109 4.459 4.350 -0.001 0.000 0.199 406 E C 0.194 176.742 176.600 -0.088 0.000 1.016 406 E CA 0.006 56.365 56.400 -0.069 0.000 0.933 406 E CB 0.182 29.867 29.700 -0.024 0.000 1.050 406 E HN 0.192 nan 8.360 nan 0.000 0.462 407 T N 3.176 117.628 114.554 -0.170 0.000 2.831 407 T HA 0.024 4.374 4.350 -0.001 0.000 0.291 407 T C -1.615 173.018 174.700 -0.112 0.000 0.981 407 T CA -0.861 61.146 62.100 -0.155 0.000 1.174 407 T CB 0.925 69.610 68.868 -0.305 0.000 0.929 407 T HN -0.024 nan 8.240 nan 0.000 0.532 408 P HA -0.087 nan 4.420 nan 0.000 0.216 408 P C 1.450 178.725 177.300 -0.041 0.000 1.150 408 P CA 0.744 63.818 63.100 -0.043 0.000 0.837 408 P CB 0.060 31.743 31.700 -0.029 0.000 0.786 409 A N 0.131 122.925 122.820 -0.044 0.000 1.972 409 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 409 A C 1.993 179.566 177.584 -0.019 0.000 1.169 409 A CA 1.638 53.658 52.037 -0.029 0.000 0.635 409 A CB -1.517 17.473 19.000 -0.018 0.000 0.810 409 A HN 0.397 nan 8.150 nan 0.000 0.446 410 I N -3.650 116.898 120.570 -0.037 0.000 3.883 410 I HA 0.118 4.287 4.170 -0.001 0.000 0.326 410 I C -0.184 176.002 176.117 0.115 0.000 1.283 410 I CA -0.352 60.970 61.300 0.035 0.000 1.161 410 I CB -0.065 37.907 38.000 -0.047 0.000 1.012 410 I HN 0.034 nan 8.210 nan 0.000 0.421 411 Q N 2.526 122.348 119.800 0.038 0.000 2.352 411 Q HA 0.359 4.698 4.340 -0.001 0.000 0.260 411 Q C -0.202 175.786 176.000 -0.019 0.000 0.976 411 Q CA -0.023 55.807 55.803 0.046 0.000 0.881 411 Q CB 1.799 30.539 28.738 0.004 0.000 1.235 411 Q HN 0.433 nan 8.270 nan 0.000 0.419 412 L N 1.479 122.658 121.223 -0.073 0.000 2.456 412 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 412 L C 1.349 178.162 176.870 -0.094 0.000 1.189 412 L CA 0.132 54.876 54.840 -0.160 0.000 0.846 412 L CB 0.398 42.319 42.059 -0.231 0.000 1.111 412 L HN 0.779 nan 8.230 nan 0.000 0.475 413 S N -0.223 115.420 115.700 -0.096 0.000 2.511 413 S HA 0.164 4.633 4.470 -0.001 0.000 0.214 413 S C 1.291 175.854 174.600 -0.062 0.000 0.997 413 S CA 0.210 58.370 58.200 -0.067 0.000 0.908 413 S CB 0.741 63.903 63.200 -0.063 0.000 0.803 413 S HN 1.056 nan 8.310 nan 0.000 0.504 414 G N 1.185 109.941 108.800 -0.074 0.000 2.179 414 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 414 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 414 G C -0.265 174.600 174.900 -0.058 0.000 0.977 414 G CA 0.204 45.268 45.100 -0.061 0.000 0.641 414 G HN 0.609 nan 8.290 nan 0.000 0.533 415 E N 0.398 120.560 120.200 -0.064 0.000 2.194 415 E HA 0.343 4.692 4.350 -0.001 0.000 0.284 415 E C 1.249 177.806 176.600 -0.072 0.000 1.035 415 E CA -0.063 56.302 56.400 -0.058 0.000 0.836 415 E CB 1.330 30.999 29.700 -0.052 0.000 1.070 415 E HN 0.382 nan 8.360 nan 0.000 0.401 416 K N 3.432 123.796 120.400 -0.061 0.000 2.020 416 K HA -0.234 4.085 4.320 -0.001 0.000 0.212 416 K C 1.402 177.955 176.600 -0.078 0.000 1.050 416 K CA 1.474 57.719 56.287 -0.069 0.000 0.929 416 K CB 0.220 32.690 32.500 -0.050 0.000 0.714 416 K HN 0.335 nan 8.250 nan 0.000 0.443 417 E N 0.543 120.713 120.200 -0.050 0.000 2.107 417 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 417 E C 1.901 178.422 176.600 -0.131 0.000 0.982 417 E CA 0.994 57.377 56.400 -0.028 0.000 0.809 417 E CB -0.022 29.705 29.700 0.045 0.000 0.756 417 E HN 0.508 nan 8.360 nan 0.000 0.459 418 E N 0.626 120.750 120.200 -0.127 0.000 2.110 418 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 418 E C 1.121 177.587 176.600 -0.224 0.000 0.988 418 E CA 1.148 57.444 56.400 -0.172 0.000 0.804 418 E CB 0.205 29.836 29.700 -0.116 0.000 0.745 418 E HN 0.073 nan 8.360 nan 0.000 0.458 419 D N 0.186 120.466 120.400 -0.200 0.000 2.137 419 D HA -0.075 4.564 4.640 -0.001 0.000 0.202 419 D C 1.979 178.126 176.300 -0.255 0.000 0.970 419 D CA 0.705 54.565 54.000 -0.233 0.000 0.837 419 D CB -0.101 40.581 40.800 -0.197 0.000 0.981 419 D HN 0.266 nan 8.370 nan 0.000 0.475 420 I N 0.959 121.393 120.570 -0.226 0.000 2.226 420 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 420 I C 2.411 178.318 176.117 -0.349 0.000 1.100 420 I CA 1.104 62.280 61.300 -0.208 0.000 1.374 420 I CB -0.155 37.790 38.000 -0.092 0.000 1.057 420 I HN 0.019 nan 8.210 nan 0.000 0.413 421 E N 1.379 121.180 120.200 -0.665 0.000 2.085 421 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 421 E C 2.161 178.519 176.600 -0.404 0.000 0.994 421 E CA 1.431 57.264 56.400 -0.945 0.000 0.801 421 E CB 0.104 29.182 29.700 -1.036 0.000 0.743 421 E HN 0.374 nan 8.360 nan 0.000 0.453 422 K N 0.064 120.296 120.400 -0.279 0.000 2.057 422 K HA -0.127 4.193 4.320 -0.001 0.000 0.207 422 K C 2.200 178.805 176.600 0.008 0.000 1.049 422 K CA 1.497 57.713 56.287 -0.118 0.000 0.931 422 K CB -0.118 32.294 32.500 -0.147 0.000 0.714 422 K HN 0.215 nan 8.250 nan 0.000 0.440 423 I N 1.011 121.541 120.570 -0.067 0.000 2.202 423 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 423 I C 2.133 178.237 176.117 -0.021 0.000 1.091 423 I CA 0.879 62.239 61.300 0.100 0.000 1.368 423 I CB -0.232 37.788 38.000 0.034 0.000 1.058 423 I HN 0.132 nan 8.210 nan 0.000 0.410 424 L N 0.341 121.524 121.223 -0.067 0.000 2.079 424 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 424 L C 2.558 179.404 176.870 -0.039 0.000 1.081 424 L CA 2.057 56.871 54.840 -0.042 0.000 0.752 424 L CB -1.568 40.522 42.059 0.052 0.000 0.896 424 L HN 0.337 nan 8.230 nan 0.000 0.433 425 T N -1.349 113.172 114.554 -0.055 0.000 2.812 425 T HA -0.124 4.225 4.350 -0.001 0.000 0.264 425 T C 1.929 176.639 174.700 0.017 0.000 1.042 425 T CA 0.684 62.760 62.100 -0.039 0.000 1.140 425 T CB 0.048 68.873 68.868 -0.071 0.000 0.870 425 T HN 0.242 nan 8.240 nan 0.000 0.445 426 Q N 0.982 120.789 119.800 0.010 0.000 2.084 426 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 426 Q C 2.415 178.183 176.000 -0.387 0.000 0.978 426 Q CA 1.241 57.045 55.803 0.001 0.000 0.844 426 Q CB -0.352 28.524 28.738 0.230 0.000 0.898 426 Q HN 0.454 nan 8.270 nan 0.000 0.426 427 R N -0.338 119.653 120.500 -0.849 0.000 2.083 427 R HA -0.202 4.137 4.340 -0.001 0.000 0.237 427 R C 2.251 178.404 176.300 -0.245 0.000 1.137 427 R CA 1.406 56.925 56.100 -0.967 0.000 0.951 427 R CB -0.396 29.463 30.300 -0.736 0.000 0.851 427 R HN 0.242 nan 8.270 nan 0.000 0.434 428 Y N 1.129 121.319 120.300 -0.183 0.000 2.114 428 Y HA -0.265 4.284 4.550 -0.001 0.000 0.282 428 Y C 1.835 177.749 175.900 0.023 0.000 1.165 428 Y CA 2.020 60.099 58.100 -0.035 0.000 1.148 428 Y CB -0.265 38.187 38.460 -0.013 0.000 0.972 428 Y HN 0.058 nan 8.280 nan 0.000 0.504 429 L N -0.422 120.935 121.223 0.224 0.000 2.109 429 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 429 L C 2.672 179.699 176.870 0.261 0.000 1.086 429 L CA 1.019 56.001 54.840 0.235 0.000 0.760 429 L CB -0.848 41.344 42.059 0.222 0.000 0.910 429 L HN 0.303 nan 8.230 nan 0.000 0.437 430 A N -1.453 121.381 122.820 0.023 0.000 2.209 430 A HA -0.051 4.268 4.320 -0.001 0.000 0.212 430 A C 2.128 179.647 177.584 -0.109 0.000 1.158 430 A CA 1.235 53.064 52.037 -0.347 0.000 0.742 430 A CB -0.216 18.629 19.000 -0.258 0.000 0.790 430 A HN 0.325 nan 8.150 nan 0.000 0.472 431 S N -1.184 114.553 115.700 0.062 0.000 2.578 431 S HA 0.292 4.762 4.470 -0.001 0.000 0.231 431 S C 0.214 174.868 174.600 0.089 0.000 0.994 431 S CA -0.727 57.550 58.200 0.128 0.000 0.956 431 S CB -0.327 62.956 63.200 0.139 0.000 0.870 431 S HN 0.541 nan 8.310 nan 0.000 0.494 435 H N -1.689 117.405 119.070 0.041 0.000 2.604 435 H HA -0.112 4.444 4.556 -0.001 0.000 0.324 435 H C -2.339 173.023 175.328 0.056 0.000 1.068 435 H CA 0.481 56.590 56.048 0.102 0.000 1.091 435 H CB -1.542 28.316 29.762 0.160 0.000 1.611 435 H HN 0.189 nan 8.280 nan 0.000 0.387 436 P HA -0.099 nan 4.420 nan 0.000 0.258 436 P C 0.253 177.621 177.300 0.115 0.000 1.172 436 P CA 0.732 63.814 63.100 -0.030 0.000 0.762 436 P CB 0.009 31.716 31.700 0.013 0.000 0.764 437 Y N 0.575 120.852 120.300 -0.038 0.000 4.782 437 Y HA -0.329 4.220 4.550 -0.001 0.000 0.273 437 Y C 1.660 177.494 175.900 -0.109 0.000 0.984 437 Y CA 1.482 59.515 58.100 -0.111 0.000 1.897 437 Y CB -2.355 35.986 38.460 -0.200 0.000 1.230 437 Y HN 0.352 nan 8.280 nan 0.000 0.470 438 D N 0.289 120.871 120.400 0.304 0.000 2.149 438 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 438 D C 2.096 178.609 176.300 0.356 0.000 0.990 438 D CA 1.667 55.955 54.000 0.480 0.000 0.839 438 D CB -0.301 40.794 40.800 0.492 0.000 0.948 438 D HN 0.348 nan 8.370 nan 0.000 0.460 439 V N 0.593 120.645 119.914 0.229 0.000 2.295 439 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 439 V C 2.223 178.495 176.094 0.298 0.000 1.049 439 V CA 1.569 64.004 62.300 0.224 0.000 1.024 439 V CB -0.716 31.165 31.823 0.097 0.000 0.648 439 V HN 0.215 nan 8.190 nan 0.000 0.447 440 Y N 0.130 120.503 120.300 0.121 0.000 2.181 440 Y HA -0.278 4.271 4.550 -0.001 0.000 0.288 440 Y C 2.374 178.438 175.900 0.274 0.000 1.146 440 Y CA 1.595 59.792 58.100 0.163 0.000 1.164 440 Y CB -0.526 37.979 38.460 0.075 0.000 0.982 440 Y HN 0.306 nan 8.280 nan 0.000 0.515 441 Y N 0.717 121.124 120.300 0.178 0.000 2.181 441 Y HA -0.203 4.346 4.550 -0.001 0.000 0.288 441 Y C 2.393 178.384 175.900 0.151 0.000 1.146 441 Y CA 1.311 59.436 58.100 0.041 0.000 1.164 441 Y CB -0.960 37.562 38.460 0.103 0.000 0.982 441 Y HN 0.201 nan 8.280 nan 0.000 0.515 442 D N -1.296 119.365 120.400 0.434 0.000 2.178 442 D HA -0.207 4.432 4.640 -0.001 0.000 0.201 442 D C 1.999 178.408 176.300 0.181 0.000 0.980 442 D CA 1.098 55.274 54.000 0.294 0.000 0.842 442 D CB -0.534 40.410 40.800 0.239 0.000 0.948 442 D HN 0.399 nan 8.370 nan 0.000 0.472 443 Y N 2.193 122.539 120.300 0.077 0.000 2.145 443 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 443 Y C 2.303 178.159 175.900 -0.074 0.000 1.145 443 Y CA 1.560 59.668 58.100 0.014 0.000 1.148 443 Y CB -0.092 38.404 38.460 0.060 0.000 0.981 443 Y HN -0.192 nan 8.280 nan 0.000 0.507 444 R N -0.089 120.273 120.500 -0.230 0.000 2.083 444 R HA -0.222 4.117 4.340 -0.001 0.000 0.237 444 R C 2.518 178.672 176.300 -0.244 0.000 1.137 444 R CA 1.912 57.824 56.100 -0.313 0.000 0.951 444 R CB -0.485 29.681 30.300 -0.224 0.000 0.851 444 R HN 0.337 nan 8.270 nan 0.000 0.434 445 R N 0.453 120.892 120.500 -0.102 0.000 2.096 445 R HA -0.112 4.228 4.340 -0.001 0.000 0.235 445 R C 1.768 177.993 176.300 -0.126 0.000 1.127 445 R CA 2.042 58.106 56.100 -0.060 0.000 0.968 445 R CB 0.046 30.386 30.300 0.066 0.000 0.861 445 R HN 0.390 nan 8.270 nan 0.000 0.440 446 T N -5.672 108.784 114.554 -0.164 0.000 2.954 446 T HA 0.251 4.601 4.350 -0.001 0.000 0.252 446 T C 1.187 175.603 174.700 -0.473 0.000 0.983 446 T CA 0.445 62.426 62.100 -0.198 0.000 0.941 446 T CB 0.991 69.856 68.868 -0.004 0.000 1.141 446 T HN 0.336 nan 8.240 nan 0.000 0.500 447 G N 0.935 109.416 108.800 -0.531 0.000 2.148 447 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 447 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 447 G C -0.313 174.304 174.900 -0.472 0.000 0.981 447 G CA 0.376 45.063 45.100 -0.687 0.000 0.670 447 G HN 0.639 nan 8.290 nan 0.000 0.528 448 Y N 0.448 120.745 120.300 -0.005 0.000 2.485 448 Y HA 0.623 5.173 4.550 -0.001 0.000 0.345 448 Y C -1.904 174.063 175.900 0.113 0.000 0.998 448 Y CA -2.778 55.351 58.100 0.049 0.000 1.059 448 Y CB 1.891 40.335 38.460 -0.026 0.000 1.234 448 Y HN -0.033 nan 8.280 nan 0.000 0.461 449 P HA 0.099 nan 4.420 nan 0.000 0.274 449 P C -0.532 176.835 177.300 0.111 0.000 1.246 449 P CA -0.259 62.865 63.100 0.041 0.000 0.795 449 P CB 1.160 32.646 31.700 -0.358 0.000 1.006 450 V N 2.638 122.625 119.914 0.121 0.000 2.529 450 V HA -0.025 4.095 4.120 -0.001 0.000 0.292 450 V C 0.914 177.007 176.094 -0.003 0.000 1.028 450 V CA 0.408 62.773 62.300 0.109 0.000 1.074 450 V CB -0.646 31.224 31.823 0.079 0.000 0.958 450 V HN 0.299 nan 8.190 nan 0.000 0.481 451 L N 7.435 128.649 121.223 -0.014 0.000 2.360 451 L HA 0.491 4.830 4.340 -0.001 0.000 0.271 451 L C -1.948 174.891 176.870 -0.053 0.000 1.057 451 L CA -1.852 52.919 54.840 -0.114 0.000 0.803 451 L CB 1.409 43.294 42.059 -0.290 0.000 1.207 451 L HN 0.461 nan 8.230 nan 0.000 0.445 452 P HA 0.321 nan 4.420 nan 0.000 0.276 452 P C -0.906 176.379 177.300 -0.025 0.000 1.253 452 P CA 0.190 63.274 63.100 -0.027 0.000 0.766 452 P CB 0.730 32.416 31.700 -0.023 0.000 0.845 453 I N 3.264 123.831 120.570 -0.004 0.000 2.499 453 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 453 I C -0.169 175.960 176.117 0.021 0.000 1.048 453 I CA -0.646 60.658 61.300 0.006 0.000 1.062 453 I CB 2.291 40.300 38.000 0.014 0.000 1.238 453 I HN 0.241 nan 8.210 nan 0.000 0.426 454 N N 8.251 126.973 118.700 0.036 0.000 2.531 454 N HA 0.389 5.128 4.740 -0.001 0.000 0.268 454 N C -2.245 173.297 175.510 0.052 0.000 1.023 454 N CA -2.311 50.768 53.050 0.047 0.000 0.896 454 N CB 2.397 40.923 38.487 0.066 0.000 1.233 454 N HN 0.116 nan 8.380 nan 0.000 0.512 455 P HA -0.156 nan 4.420 nan 0.000 0.218 455 P C 0.764 178.083 177.300 0.032 0.000 1.154 455 P CA 1.613 64.729 63.100 0.027 0.000 0.872 455 P CB 0.272 31.982 31.700 0.017 0.000 0.790 456 A N -1.278 121.564 122.820 0.036 0.000 2.119 456 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 456 A C 1.963 179.573 177.584 0.045 0.000 1.153 456 A CA 1.968 54.025 52.037 0.033 0.000 0.692 456 A CB -1.296 17.722 19.000 0.030 0.000 0.799 456 A HN 0.378 nan 8.150 nan 0.000 0.458 457 T N -3.921 110.683 114.554 0.083 0.000 2.959 457 T HA 0.109 4.458 4.350 -0.001 0.000 0.254 457 T C 0.546 175.357 174.700 0.184 0.000 1.003 457 T CA 0.091 62.267 62.100 0.127 0.000 0.950 457 T CB -0.457 68.567 68.868 0.259 0.000 1.090 457 T HN 0.214 nan 8.240 nan 0.000 0.503 458 N N 2.161 120.944 118.700 0.139 0.000 2.440 458 N HA 0.120 4.859 4.740 -0.001 0.000 0.265 458 N C 0.651 176.207 175.510 0.075 0.000 1.239 458 N CA -0.039 53.084 53.050 0.122 0.000 0.909 458 N CB 0.602 39.124 38.487 0.058 0.000 1.066 458 N HN 0.337 nan 8.380 nan 0.000 0.474 459 R N 1.744 122.297 120.500 0.088 0.000 2.317 459 R HA 0.081 4.420 4.340 -0.001 0.000 0.208 459 R C 0.013 176.308 176.300 -0.010 0.000 0.914 459 R CA -0.357 55.757 56.100 0.024 0.000 1.060 459 R CB -0.109 30.200 30.300 0.015 0.000 1.015 459 R HN 0.535 nan 8.270 nan 0.000 0.498 460 N N 1.553 120.241 118.700 -0.021 0.000 2.453 460 N HA -0.049 4.691 4.740 -0.001 0.000 0.253 460 N C 0.097 175.577 175.510 -0.051 0.000 1.252 460 N CA 0.185 53.197 53.050 -0.063 0.000 0.917 460 N CB 0.793 39.222 38.487 -0.096 0.000 1.117 460 N HN 0.023 nan 8.380 nan 0.000 0.442 464 D N 1.272 121.667 120.400 -0.009 0.000 2.340 464 D HA 0.078 4.717 4.640 -0.001 0.000 0.217 464 D C 0.549 176.849 176.300 0.001 0.000 1.081 464 D CA 0.165 54.163 54.000 -0.003 0.000 0.842 464 D CB 0.695 41.490 40.800 -0.008 0.000 0.934 464 D HN 0.446 nan 8.370 nan 0.000 0.511 465 R N -1.425 119.071 120.500 -0.007 0.000 2.733 465 R HA 0.484 4.824 4.340 -0.001 0.000 0.272 465 R C -1.537 174.752 176.300 -0.019 0.000 1.029 465 R CA -0.991 55.111 56.100 0.003 0.000 0.888 465 R CB 0.336 30.626 30.300 -0.016 0.000 1.251 465 R HN -0.153 nan 8.270 nan 0.000 0.464 466 L N 1.901 123.134 121.223 0.016 0.000 2.418 466 L HA 0.468 4.807 4.340 -0.001 0.000 0.265 466 L C -1.856 174.907 176.870 -0.178 0.000 1.143 466 L CA -1.687 53.120 54.840 -0.055 0.000 0.809 466 L CB 0.130 42.248 42.059 0.097 0.000 1.124 466 L HN 0.615 nan 8.230 nan 0.000 0.456 473 P HA 0.104 nan 4.420 nan 0.000 0.269 473 P C 0.254 177.551 177.300 -0.004 0.000 1.209 473 P CA -0.194 62.907 63.100 0.002 0.000 0.776 473 P CB 1.392 33.047 31.700 -0.075 0.000 0.876 474 K N 2.377 122.785 120.400 0.012 0.000 2.152 474 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 474 K C 1.968 178.545 176.600 -0.039 0.000 1.048 474 K CA 2.073 58.356 56.287 -0.006 0.000 0.933 474 K CB -0.947 31.550 32.500 -0.005 0.000 0.721 474 K HN 0.504 nan 8.250 nan 0.000 0.447 475 S N 0.334 116.028 115.700 -0.010 0.000 2.402 475 S HA -0.176 4.293 4.470 -0.001 0.000 0.233 475 S C 1.628 176.246 174.600 0.029 0.000 1.030 475 S CA 1.106 59.331 58.200 0.042 0.000 1.003 475 S CB -0.379 62.919 63.200 0.165 0.000 0.813 475 S HN 0.284 nan 8.310 nan 0.000 0.477 476 E N 1.884 122.051 120.200 -0.055 0.000 2.106 476 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 476 E C 2.475 179.051 176.600 -0.039 0.000 0.984 476 E CA 1.443 57.816 56.400 -0.045 0.000 0.806 476 E CB -0.470 29.139 29.700 -0.152 0.000 0.750 476 E HN 0.856 nan 8.360 nan 0.000 0.458 477 S N 0.698 116.357 115.700 -0.067 0.000 2.496 477 S HA -0.048 4.421 4.470 -0.001 0.000 0.224 477 S C 1.322 175.840 174.600 -0.136 0.000 0.996 477 S CA 0.494 58.646 58.200 -0.081 0.000 0.927 477 S CB 0.083 63.249 63.200 -0.056 0.000 0.774 477 S HN 0.037 nan 8.310 nan 0.000 0.524 478 D N 0.946 121.211 120.400 -0.225 0.000 2.123 478 D HA 0.007 4.647 4.640 -0.001 0.000 0.200 478 D C 0.785 176.762 176.300 -0.538 0.000 0.976 478 D CA 1.241 54.952 54.000 -0.481 0.000 0.831 478 D CB -0.163 40.121 40.800 -0.861 0.000 0.974 478 D HN 0.580 nan 8.370 nan 0.000 0.469 479 Y N -1.184 119.108 120.300 -0.012 0.000 2.471 479 Y HA 0.266 4.816 4.550 -0.000 0.000 0.249 479 Y C 0.769 176.667 175.900 -0.004 0.000 1.116 479 Y CA -0.340 57.756 58.100 -0.007 0.000 1.240 479 Y CB 0.533 38.996 38.460 0.004 0.000 1.251 479 Y HN -0.196 nan 8.280 nan 0.000 0.527 480 N N 0.235 119.000 118.700 0.109 0.000 2.598 480 N HA 0.075 4.814 4.740 -0.001 0.000 0.295 480 N C 0.769 176.280 175.510 0.002 0.000 1.729 480 N CA 0.083 53.188 53.050 0.092 0.000 0.877 480 N CB -0.060 38.550 38.487 0.205 0.000 1.405 480 N HN 0.164 nan 8.380 nan 0.000 0.491 481 L N 0.708 121.899 121.223 -0.052 0.000 2.042 481 L HA -0.008 4.331 4.340 -0.001 0.000 0.210 481 L C 2.010 178.809 176.870 -0.118 0.000 1.076 481 L CA 2.029 56.818 54.840 -0.086 0.000 0.749 481 L CB -0.327 41.684 42.059 -0.081 0.000 0.893 481 L HN 0.413 nan 8.230 nan 0.000 0.432 482 E N -1.528 118.582 120.200 -0.149 0.000 2.051 482 E HA -0.256 4.094 4.350 -0.001 0.000 0.192 482 E C 2.104 178.624 176.600 -0.133 0.000 0.991 482 E CA 1.538 57.838 56.400 -0.167 0.000 0.799 482 E CB -0.210 29.348 29.700 -0.237 0.000 0.748 482 E HN 0.741 nan 8.360 nan 0.000 0.449 483 H N -0.396 118.608 119.070 -0.110 0.000 2.389 483 H HA -0.074 4.481 4.556 -0.001 0.000 0.299 483 H C 2.345 177.346 175.328 -0.545 0.000 1.081 483 H CA 1.137 57.084 56.048 -0.168 0.000 1.345 483 H CB 0.129 29.908 29.762 0.028 0.000 1.393 483 H HN 0.204 nan 8.280 nan 0.000 0.520 484 Q N 0.826 120.321 119.800 -0.508 0.000 2.084 484 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 484 Q C 1.600 177.319 176.000 -0.469 0.000 0.978 484 Q CA 1.266 56.551 55.803 -0.864 0.000 0.844 484 Q CB 0.138 28.593 28.738 -0.472 0.000 0.898 484 Q HN 0.433 nan 8.270 nan 0.000 0.426 485 N N 0.770 119.324 118.700 -0.243 0.000 2.188 485 N HA -0.142 4.597 4.740 -0.001 0.000 0.184 485 N C 1.455 176.899 175.510 -0.110 0.000 1.018 485 N CA 1.223 54.196 53.050 -0.127 0.000 0.858 485 N CB -0.144 38.296 38.487 -0.079 0.000 0.989 485 N HN 0.352 nan 8.380 nan 0.000 0.426 486 E N 0.545 120.673 120.200 -0.120 0.000 2.085 486 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 486 E C 1.820 178.359 176.600 -0.102 0.000 0.994 486 E CA 1.312 57.665 56.400 -0.078 0.000 0.801 486 E CB -0.084 29.596 29.700 -0.034 0.000 0.743 486 E HN 0.373 nan 8.360 nan 0.000 0.453 487 A N 0.746 123.450 122.820 -0.193 0.000 1.929 487 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 487 A C 2.135 179.667 177.584 -0.086 0.000 1.176 487 A CA 0.764 52.714 52.037 -0.145 0.000 0.628 487 A CB -0.391 18.478 19.000 -0.220 0.000 0.816 487 A HN 0.114 nan 8.150 nan 0.000 0.444 488 L N -0.970 120.230 121.223 -0.039 0.000 2.156 488 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 488 L C 2.572 179.480 176.870 0.063 0.000 1.095 488 L CA 1.478 56.391 54.840 0.121 0.000 0.770 488 L CB -0.301 41.868 42.059 0.184 0.000 0.914 488 L HN 0.398 nan 8.230 nan 0.000 0.439 489 E N 0.546 120.750 120.200 0.007 0.000 2.072 489 E HA -0.217 4.132 4.350 -0.001 0.000 0.190 489 E C 2.250 178.835 176.600 -0.024 0.000 0.982 489 E CA 1.140 57.544 56.400 0.007 0.000 0.803 489 E CB 0.008 29.706 29.700 -0.004 0.000 0.755 489 E HN 0.176 nan 8.360 nan 0.000 0.453 490 R N -0.168 120.295 120.500 -0.062 0.000 2.073 490 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 490 R C 2.309 178.524 176.300 -0.141 0.000 1.134 490 R CA 1.928 57.979 56.100 -0.081 0.000 0.952 490 R CB -0.067 30.185 30.300 -0.080 0.000 0.850 490 R HN 0.251 nan 8.270 nan 0.000 0.433 491 Q N -1.454 118.162 119.800 -0.308 0.000 2.096 491 Q HA -0.046 4.293 4.340 -0.001 0.000 0.197 491 Q C 0.717 176.409 176.000 -0.514 0.000 0.964 491 Q CA 1.117 56.542 55.803 -0.630 0.000 0.838 491 Q CB 0.369 28.260 28.738 -1.411 0.000 0.906 491 Q HN 0.335 nan 8.270 nan 0.000 0.444 492 F N -1.993 118.009 119.950 0.088 0.000 2.798 492 F HA 0.381 4.907 4.527 -0.001 0.000 0.328 492 F C 0.981 176.812 175.800 0.053 0.000 1.098 492 F CA 0.050 58.094 58.000 0.073 0.000 1.172 492 F CB 0.872 39.923 39.000 0.086 0.000 1.072 492 F HN 0.063 nan 8.300 nan 0.000 0.555 493 G N 0.557 109.448 108.800 0.153 0.000 2.160 493 G HA2 0.028 3.987 3.960 -0.001 0.000 0.251 493 G HA3 0.028 3.987 3.960 -0.001 0.000 0.251 493 G C 1.270 176.236 174.900 0.110 0.000 1.008 493 G CA 0.507 45.671 45.100 0.106 0.000 0.724 493 G HN 1.313 nan 8.290 nan 0.000 0.514 494 G N -2.876 106.010 108.800 0.145 0.000 2.316 494 G HA2 0.101 4.060 3.960 -0.001 0.000 0.203 494 G HA3 0.101 4.060 3.960 -0.001 0.000 0.203 494 G C 0.551 175.535 174.900 0.139 0.000 0.999 494 G CA 0.766 45.934 45.100 0.113 0.000 0.649 494 G HN 1.868 nan 8.290 nan 0.000 0.489 495 V N 1.871 121.886 119.914 0.167 0.000 2.427 495 V HA 0.617 4.736 4.120 -0.001 0.000 0.286 495 V C -0.645 175.534 176.094 0.141 0.000 1.034 495 V CA -0.570 61.802 62.300 0.121 0.000 0.893 495 V CB 1.693 33.553 31.823 0.062 0.000 0.982 495 V HN 0.240 nan 8.190 nan 0.000 0.452 496 D N 5.269 125.745 120.400 0.126 0.000 2.383 496 D HA 0.189 4.828 4.640 -0.001 0.000 0.245 496 D C -0.518 175.751 176.300 -0.051 0.000 1.263 496 D CA 0.404 54.461 54.000 0.094 0.000 0.936 496 D CB 0.183 41.102 40.800 0.198 0.000 1.053 496 D HN 0.693 nan 8.370 nan 0.000 0.507 497 D N 2.648 122.911 120.400 -0.229 0.000 2.649 497 D HA 0.044 4.684 4.640 -0.001 0.000 0.249 497 D C 1.358 177.496 176.300 -0.270 0.000 1.112 497 D CA -0.646 53.231 54.000 -0.206 0.000 0.850 497 D CB 2.239 42.929 40.800 -0.183 0.000 1.399 497 D HN 0.182 nan 8.370 nan 0.000 0.503 498 V N 1.855 121.668 119.914 -0.169 0.000 2.970 498 V HA 0.015 4.134 4.120 -0.001 0.000 0.260 498 V C 0.948 176.911 176.094 -0.219 0.000 1.100 498 V CA 0.883 63.079 62.300 -0.174 0.000 1.122 498 V CB -0.385 31.349 31.823 -0.147 0.000 0.721 498 V HN 0.451 nan 8.190 nan 0.000 0.483 499 N N 0.233 118.819 118.700 -0.190 0.000 2.270 499 N HA 0.148 4.887 4.740 -0.001 0.000 0.198 499 N C 0.206 175.635 175.510 -0.135 0.000 1.117 499 N CA 0.076 53.032 53.050 -0.157 0.000 0.845 499 N CB 0.254 38.668 38.487 -0.122 0.000 0.980 499 N HN 0.485 nan 8.380 nan 0.000 0.486 500 K N 0.986 121.263 120.400 -0.204 0.000 2.118 500 K HA 0.359 4.678 4.320 -0.001 0.000 0.264 500 K C 0.637 177.214 176.600 -0.038 0.000 1.000 500 K CA -0.356 55.838 56.287 -0.156 0.000 0.929 500 K CB 1.664 33.927 32.500 -0.395 0.000 1.021 500 K HN -0.026 nan 8.250 nan 0.000 0.463 504 I N 0.754 121.310 120.570 -0.023 0.000 2.756 504 I HA -0.039 4.130 4.170 -0.001 0.000 0.262 504 I C 1.337 177.318 176.117 -0.227 0.000 1.225 504 I CA 1.331 62.467 61.300 -0.273 0.000 1.472 504 I CB -0.528 37.469 38.000 -0.005 0.000 1.094 504 I HN 0.110 nan 8.210 nan 0.000 0.454 505 L N 0.310 121.456 121.223 -0.128 0.000 2.567 505 L HA 0.210 4.549 4.340 -0.001 0.000 0.225 505 L C 1.281 178.072 176.870 -0.131 0.000 1.119 505 L CA 0.034 54.809 54.840 -0.108 0.000 0.871 505 L CB -0.280 41.751 42.059 -0.048 0.000 1.036 505 L HN 0.351 nan 8.230 nan 0.000 0.459 506 Q N 0.000 119.694 119.800 -0.177 0.000 2.315 506 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 506 Q CA 0.000 55.712 55.803 -0.152 0.000 1.022 506 Q CB 0.000 28.665 28.738 -0.122 0.000 1.108 506 Q HN 0.000 nan 8.270 nan 0.000 0.481