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 2dck_1_A DATA FIRST_RESID 1 DATA SEQUENCE AITSNEIGTH DGYDYEFWKD SGGSGSMTLN SGGTFSAQWS NVNNILFRKG DATA SEQUENCE KKFDETQTHQ QIGNMSINYG ATYNPNGNSY LTVYGWTVDP LVEFYIVDSW DATA SEQUENCE GTWRPPGGTP KGTINVDGGT YQIYETTRYN QPSIKGTATF QQYWSVRTSK DATA SEQUENCE RTSGTISVSE HFRAWESLGM NMGNMYEVAL TVEGYQSSGS ANVYSNTLTI DATA SEQUENCE GXXXXXXXAT RVEAESMTKG GPYTSNITSP FNGVALYANG DNVSFNHSFT DATA SEQUENCE KANSSFSLRG ASNNSNMARV DLRIGGQNRG TFYFGDQYPA VYTINNINHG DATA SEQUENCE IGNQLVELIV TADDGTWDAY LDYLEIR 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 I N 1.724 122.291 120.570 -0.004 0.000 2.371 2 I HA 0.393 4.563 4.170 0.000 0.000 0.290 2 I C 1.273 177.261 176.117 -0.215 0.000 1.028 2 I CA 0.446 61.686 61.300 -0.100 0.000 1.345 2 I CB 1.685 39.666 38.000 -0.031 0.000 1.407 2 I HN 0.814 nan 8.210 nan 0.000 0.501 3 T N -0.296 114.012 114.554 -0.410 0.000 3.058 3 T HA 0.250 4.600 4.350 0.000 0.000 0.278 3 T C 0.275 174.599 174.700 -0.627 0.000 0.974 3 T CA -0.196 61.682 62.100 -0.371 0.000 0.893 3 T CB 0.038 68.855 68.868 -0.086 0.000 1.138 3 T HN 0.589 nan 8.240 nan 0.000 0.529 4 S N 0.615 115.766 115.700 -0.915 0.000 2.651 4 S HA 0.616 5.086 4.470 0.000 0.000 0.279 4 S C -1.179 173.049 174.600 -0.619 0.000 1.148 4 S CA -1.026 56.791 58.200 -0.639 0.000 0.837 4 S CB 0.788 63.834 63.200 -0.255 0.000 1.138 4 S HN 0.057 nan 8.310 nan 0.000 0.478 5 N N 1.692 120.302 118.700 -0.150 0.000 2.293 5 N HA 0.244 4.984 4.740 0.000 0.000 0.253 5 N C -0.276 175.257 175.510 0.038 0.000 1.248 5 N CA 0.748 53.851 53.050 0.088 0.000 0.845 5 N CB -0.080 38.460 38.487 0.089 0.000 1.073 5 N HN 0.783 nan 8.380 nan 0.000 0.464 6 E N 1.340 121.622 120.200 0.136 0.000 2.400 6 E HA 0.409 4.759 4.350 0.000 0.000 0.285 6 E C -1.570 175.064 176.600 0.056 0.000 1.005 6 E CA -0.458 55.996 56.400 0.089 0.000 0.816 6 E CB 1.285 31.048 29.700 0.105 0.000 1.220 6 E HN 0.404 nan 8.360 nan 0.000 0.426 7 I N 2.726 123.243 120.570 -0.088 0.000 2.582 7 I HA 0.754 4.924 4.170 0.000 0.000 0.292 7 I C 0.148 175.994 176.117 -0.453 0.000 1.066 7 I CA -0.410 60.726 61.300 -0.274 0.000 1.053 7 I CB 2.138 40.063 38.000 -0.125 0.000 1.241 7 I HN 0.661 nan 8.210 nan 0.000 0.421 8 G N 3.024 111.277 108.800 -0.911 0.000 2.489 8 G HA2 0.538 4.498 3.960 0.000 0.000 0.305 8 G HA3 0.538 4.498 3.960 0.000 0.000 0.305 8 G C -1.632 173.029 174.900 -0.399 0.000 1.311 8 G CA -0.376 44.369 45.100 -0.592 0.000 0.813 8 G HN 0.352 nan 8.290 nan 0.000 0.480 9 T N 0.332 114.952 114.554 0.110 0.000 2.841 9 T HA 0.645 4.995 4.350 0.000 0.000 0.283 9 T C -1.255 173.716 174.700 0.453 0.000 1.000 9 T CA -0.397 61.848 62.100 0.242 0.000 0.977 9 T CB 1.278 70.200 68.868 0.089 0.000 0.979 9 T HN 0.629 nan 8.240 nan 0.000 0.446 10 H N 2.655 121.926 119.070 0.336 0.000 3.108 10 H HA 0.228 4.784 4.556 0.000 0.000 0.329 10 H C -0.800 174.640 175.328 0.187 0.000 0.978 10 H CA -0.264 55.901 56.048 0.195 0.000 1.413 10 H CB 0.966 30.745 29.762 0.029 0.000 1.670 10 H HN 0.722 nan 8.280 nan 0.000 0.512 11 D N 3.839 124.069 120.400 -0.283 0.000 2.689 11 D HA -0.172 4.468 4.640 0.000 0.000 0.237 11 D C 1.229 177.590 176.300 0.101 0.000 1.148 11 D CA 2.419 56.317 54.000 -0.169 0.000 0.656 11 D CB -1.257 39.346 40.800 -0.330 0.000 1.050 11 D HN 1.174 nan 8.370 nan 0.000 0.426 12 G N -1.438 107.414 108.800 0.088 0.000 2.225 12 G HA2 -0.338 3.622 3.960 0.000 0.000 0.254 12 G HA3 -0.338 3.622 3.960 0.000 0.000 0.254 12 G C 0.087 174.973 174.900 -0.024 0.000 0.988 12 G CA 0.355 45.484 45.100 0.050 0.000 0.625 12 G HN 0.483 nan 8.290 nan 0.000 0.527 13 Y N 1.448 121.788 120.300 0.065 0.000 2.429 13 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 13 Y C -0.074 175.894 175.900 0.113 0.000 1.004 13 Y CA -1.112 57.038 58.100 0.083 0.000 1.075 13 Y CB 1.448 39.989 38.460 0.136 0.000 1.214 13 Y HN 0.016 nan 8.280 nan 0.000 0.455 14 D N 3.520 123.991 120.400 0.119 0.000 2.339 14 D HA 0.067 4.707 4.640 0.000 0.000 0.256 14 D C -0.680 175.696 176.300 0.126 0.000 1.214 14 D CA 0.301 54.325 54.000 0.040 0.000 0.877 14 D CB 0.402 41.128 40.800 -0.123 0.000 1.111 14 D HN 0.485 nan 8.370 nan 0.000 0.478 15 Y N -0.310 120.030 120.300 0.066 0.000 2.534 15 Y HA 0.676 5.226 4.550 0.000 0.000 0.329 15 Y C -0.286 175.634 175.900 0.033 0.000 1.154 15 Y CA -1.214 56.907 58.100 0.035 0.000 1.192 15 Y CB 1.458 39.941 38.460 0.037 0.000 1.275 15 Y HN 0.223 nan 8.280 nan 0.000 0.491 16 E N 2.426 122.698 120.200 0.121 0.000 2.347 16 E HA 0.322 4.672 4.350 0.000 0.000 0.285 16 E C -2.418 174.316 176.600 0.224 0.000 0.925 16 E CA -0.749 55.719 56.400 0.113 0.000 0.779 16 E CB 1.683 31.418 29.700 0.058 0.000 1.233 16 E HN 0.724 nan 8.360 nan 0.000 0.414 17 F N 5.260 125.284 119.950 0.124 0.000 2.427 17 F HA 0.651 5.178 4.527 0.000 0.000 0.346 17 F C -1.466 174.376 175.800 0.070 0.000 1.120 17 F CA -0.529 57.510 58.000 0.065 0.000 1.033 17 F CB 0.786 39.855 39.000 0.115 0.000 1.126 17 F HN 0.560 nan 8.300 nan 0.000 0.462 18 W N 9.273 130.431 121.300 -0.236 0.000 3.042 18 W HA 0.469 5.129 4.660 -0.000 0.000 0.337 18 W C -1.880 174.455 176.519 -0.307 0.000 1.086 18 W CA -0.823 56.459 57.345 -0.105 0.000 1.236 18 W CB 1.343 30.754 29.460 -0.081 0.000 1.381 18 W HN 0.587 nan 8.180 nan 0.000 0.472 19 K N 3.712 123.516 120.400 -0.994 0.000 2.509 19 K HA 0.612 4.932 4.320 0.000 0.000 0.266 19 K C -0.910 174.812 176.600 -1.464 0.000 0.987 19 K CA -0.825 54.782 56.287 -1.134 0.000 0.868 19 K CB 2.264 34.459 32.500 -0.508 0.000 1.421 19 K HN 0.390 nan 8.250 nan 0.000 0.444 20 D N 0.348 120.117 120.400 -1.051 0.000 2.511 20 D HA 0.135 4.775 4.640 0.000 0.000 0.276 20 D C -0.303 175.841 176.300 -0.260 0.000 1.220 20 D CA -0.530 53.160 54.000 -0.517 0.000 1.077 20 D CB 0.412 41.086 40.800 -0.211 0.000 1.126 20 D HN 0.396 nan 8.370 nan 0.000 0.583 21 S N -1.783 113.838 115.700 -0.132 0.000 2.568 21 S HA 0.508 4.978 4.470 0.000 0.000 0.282 21 S C 0.233 174.801 174.600 -0.054 0.000 1.338 21 S CA 0.680 58.836 58.200 -0.073 0.000 1.045 21 S CB -0.466 62.713 63.200 -0.035 0.000 0.873 21 S HN 0.987 nan 8.310 nan 0.000 0.516 22 G N 1.701 110.480 108.800 -0.034 0.000 3.069 22 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 22 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 22 G C 0.240 175.140 174.900 0.000 0.000 1.161 22 G CA -0.448 44.642 45.100 -0.017 0.000 0.804 22 G HN 1.691 nan 8.290 nan 0.000 0.608 23 G N 0.555 109.367 108.800 0.019 0.000 2.601 23 G HA2 0.397 4.357 3.960 0.000 0.000 0.252 23 G HA3 0.397 4.357 3.960 0.000 0.000 0.252 23 G C 0.528 175.472 174.900 0.073 0.000 1.294 23 G CA 1.091 46.220 45.100 0.049 0.000 0.912 23 G HN 2.968 nan 8.290 nan 0.000 0.574 24 S N -1.615 114.158 115.700 0.123 0.000 2.607 24 S HA 0.959 5.429 4.470 0.000 0.000 0.273 24 S C -0.152 174.617 174.600 0.281 0.000 1.148 24 S CA 0.515 58.818 58.200 0.172 0.000 0.833 24 S CB 1.844 65.126 63.200 0.136 0.000 1.130 24 S HN 2.645 nan 8.310 nan 0.000 0.470 25 G N -0.387 108.649 108.800 0.394 0.000 2.692 25 G HA2 0.677 4.637 3.960 0.000 0.000 0.291 25 G HA3 0.677 4.637 3.960 0.000 0.000 0.291 25 G C -1.592 173.697 174.900 0.648 0.000 1.423 25 G CA -0.584 44.856 45.100 0.565 0.000 0.843 25 G HN 1.032 nan 8.290 nan 0.000 0.486 26 S N -0.117 115.952 115.700 0.614 0.000 2.548 26 S HA 0.746 5.216 4.470 0.000 0.000 0.276 26 S C -0.871 173.964 174.600 0.392 0.000 1.129 26 S CA -0.607 57.863 58.200 0.450 0.000 0.931 26 S CB 1.334 64.669 63.200 0.224 0.000 1.068 26 S HN 0.754 nan 8.310 nan 0.000 0.480 27 M N 3.794 123.633 119.600 0.398 0.000 2.263 27 M HA 0.482 4.962 4.480 0.000 0.000 0.295 27 M C -1.524 174.864 176.300 0.146 0.000 1.028 27 M CA -0.159 55.309 55.300 0.279 0.000 0.921 27 M CB 2.034 34.947 32.600 0.520 0.000 1.601 27 M HN 0.611 nan 8.290 nan 0.000 0.440 28 T N 4.953 119.564 114.554 0.095 0.000 2.792 28 T HA 0.546 4.896 4.350 0.000 0.000 0.280 28 T C -0.957 173.752 174.700 0.015 0.000 0.990 28 T CA -0.556 61.558 62.100 0.024 0.000 0.960 28 T CB 1.128 70.014 68.868 0.029 0.000 0.939 28 T HN 0.399 nan 8.240 nan 0.000 0.439 29 L N 4.841 125.980 121.223 -0.140 0.000 2.276 29 L HA 0.501 4.841 4.340 0.000 0.000 0.286 29 L C 0.523 177.313 176.870 -0.134 0.000 1.061 29 L CA -0.215 54.476 54.840 -0.248 0.000 0.807 29 L CB 0.588 42.161 42.059 -0.811 0.000 1.177 29 L HN 0.565 nan 8.230 nan 0.000 0.429 30 N N 0.069 118.800 118.700 0.051 0.000 2.906 30 N HA 0.417 5.157 4.740 0.000 0.000 0.327 30 N C -0.398 175.242 175.510 0.216 0.000 1.344 30 N CA -0.592 52.532 53.050 0.123 0.000 0.823 30 N CB 0.958 39.491 38.487 0.076 0.000 1.351 30 N HN 0.518 nan 8.380 nan 0.000 0.604 31 S N -0.887 114.899 115.700 0.142 0.000 2.573 31 S HA 0.380 4.850 4.470 0.000 0.000 0.277 31 S C 1.152 175.782 174.600 0.050 0.000 1.346 31 S CA 0.308 58.567 58.200 0.100 0.000 1.034 31 S CB 0.012 63.247 63.200 0.059 0.000 0.879 31 S HN 0.895 nan 8.310 nan 0.000 0.528 32 G N 2.687 111.505 108.800 0.030 0.000 2.651 32 G HA2 -0.249 3.711 3.960 0.000 0.000 0.315 32 G HA3 -0.249 3.711 3.960 0.000 0.000 0.315 32 G C 0.840 175.502 174.900 -0.396 0.000 1.258 32 G CA 0.425 45.503 45.100 -0.037 0.000 1.002 32 G HN 1.935 nan 8.290 nan 0.000 0.551 33 G N 0.502 108.742 108.800 -0.934 0.000 2.920 33 G HA2 0.434 4.394 3.960 0.000 0.000 0.208 33 G HA3 0.434 4.394 3.960 0.000 0.000 0.208 33 G C 0.919 175.692 174.900 -0.211 0.000 1.159 33 G CA 1.895 46.350 45.100 -1.076 0.000 0.784 33 G HN 1.678 nan 8.290 nan 0.000 0.535 34 T N -1.034 113.472 114.554 -0.079 0.000 2.934 34 T HA 0.710 5.060 4.350 0.000 0.000 0.283 34 T C -0.490 174.315 174.700 0.175 0.000 1.005 34 T CA -0.853 61.246 62.100 -0.003 0.000 1.041 34 T CB 1.744 70.591 68.868 -0.034 0.000 1.042 34 T HN 0.627 nan 8.240 nan 0.000 0.505 35 F N -1.460 118.479 119.950 -0.018 0.000 2.744 35 F HA 0.686 5.213 4.527 0.000 0.000 0.311 35 F C -0.848 174.946 175.800 -0.009 0.000 1.144 35 F CA -1.085 56.904 58.000 -0.018 0.000 0.938 35 F CB 0.781 39.778 39.000 -0.005 0.000 1.292 35 F HN 0.859 nan 8.300 nan 0.000 0.444 36 S N 1.417 117.201 115.700 0.141 0.000 2.648 36 S HA 1.013 5.483 4.470 0.000 0.000 0.305 36 S C -0.922 173.743 174.600 0.107 0.000 1.094 36 S CA -0.252 57.979 58.200 0.053 0.000 0.983 36 S CB 1.778 64.991 63.200 0.023 0.000 1.101 36 S HN 1.915 nan 8.310 nan 0.000 0.514 37 A N 0.628 123.436 122.820 -0.020 0.000 2.572 37 A HA 0.810 5.130 4.320 0.000 0.000 0.295 37 A C -1.219 176.322 177.584 -0.072 0.000 1.072 37 A CA -0.675 51.199 52.037 -0.271 0.000 0.691 37 A CB 1.836 20.262 19.000 -0.958 0.000 1.291 37 A HN 0.841 nan 8.150 nan 0.000 0.404 38 Q N 0.105 119.889 119.800 -0.027 0.000 2.315 38 Q HA 0.619 4.959 4.340 0.000 0.000 0.273 38 Q C -1.953 174.315 176.000 0.446 0.000 1.053 38 Q CA -0.528 55.369 55.803 0.156 0.000 0.817 38 Q CB 2.282 31.070 28.738 0.084 0.000 1.326 38 Q HN 0.887 nan 8.270 nan 0.000 0.423 39 W N 1.182 122.555 121.300 0.121 0.000 3.107 39 W HA 0.797 5.457 4.660 -0.000 0.000 0.331 39 W C -1.618 174.958 176.519 0.095 0.000 1.204 39 W CA -0.917 56.533 57.345 0.175 0.000 1.184 39 W CB 1.001 30.618 29.460 0.262 0.000 1.421 39 W HN 0.512 nan 8.180 nan 0.000 0.544 40 S N 0.887 116.706 115.700 0.198 0.000 2.575 40 S HA 0.425 4.895 4.470 0.000 0.000 0.278 40 S C -0.716 173.949 174.600 0.109 0.000 1.139 40 S CA -1.075 57.157 58.200 0.053 0.000 0.954 40 S CB 1.082 64.284 63.200 0.003 0.000 1.054 40 S HN 0.879 nan 8.310 nan 0.000 0.483 41 N N -0.309 118.438 118.700 0.079 0.000 2.727 41 N HA -0.158 4.582 4.740 0.000 0.000 0.251 41 N C 0.014 175.564 175.510 0.066 0.000 1.040 41 N CA 0.593 53.674 53.050 0.052 0.000 0.712 41 N CB -1.409 37.091 38.487 0.022 0.000 0.912 41 N HN 0.901 nan 8.380 nan 0.000 0.545 42 V N -3.123 116.863 119.914 0.119 0.000 2.997 42 V HA 0.417 4.537 4.120 0.000 0.000 0.311 42 V C 1.085 177.175 176.094 -0.007 0.000 1.066 42 V CA -0.529 61.815 62.300 0.073 0.000 1.039 42 V CB 1.792 33.679 31.823 0.106 0.000 1.081 42 V HN 0.133 nan 8.190 nan 0.000 0.467 43 N N 1.478 120.156 118.700 -0.037 0.000 2.244 43 N HA 0.069 4.809 4.740 0.000 0.000 0.189 43 N C 0.007 175.527 175.510 0.016 0.000 1.047 43 N CA 0.925 53.937 53.050 -0.064 0.000 0.870 43 N CB -0.086 38.384 38.487 -0.027 0.000 1.041 43 N HN 0.737 nan 8.380 nan 0.000 0.448 44 N N 0.534 119.262 118.700 0.046 0.000 2.346 44 N HA 0.419 5.159 4.740 0.000 0.000 0.289 44 N C -1.210 174.256 175.510 -0.073 0.000 1.027 44 N CA -0.250 52.873 53.050 0.122 0.000 0.864 44 N CB 2.932 41.629 38.487 0.351 0.000 1.370 44 N HN 0.141 nan 8.380 nan 0.000 0.481 45 I N 1.842 122.322 120.570 -0.151 0.000 2.802 45 I HA 0.482 4.652 4.170 0.000 0.000 0.298 45 I C -1.846 174.002 176.117 -0.449 0.000 1.176 45 I CA -0.726 60.321 61.300 -0.422 0.000 1.025 45 I CB 2.059 39.673 38.000 -0.643 0.000 1.243 45 I HN 0.298 nan 8.210 nan 0.000 0.424 46 L N 6.932 127.826 121.223 -0.548 0.000 2.438 46 L HA 0.543 4.883 4.340 0.000 0.000 0.270 46 L C -1.501 174.971 176.870 -0.662 0.000 0.972 46 L CA -0.010 54.555 54.840 -0.458 0.000 0.831 46 L CB 1.913 43.827 42.059 -0.243 0.000 1.273 46 L HN 0.326 nan 8.230 nan 0.000 0.405 47 F N 3.082 122.894 119.950 -0.229 0.000 2.507 47 F HA 0.830 5.357 4.527 0.000 0.000 0.325 47 F C 0.115 175.753 175.800 -0.270 0.000 1.116 47 F CA -0.664 57.189 58.000 -0.246 0.000 0.930 47 F CB 1.720 40.636 39.000 -0.142 0.000 1.146 47 F HN 0.392 nan 8.300 nan 0.000 0.447 48 R N 1.307 121.665 120.500 -0.237 0.000 2.692 48 R HA 0.674 5.014 4.340 0.000 0.000 0.269 48 R C -2.059 174.116 176.300 -0.208 0.000 1.030 48 R CA -1.216 54.762 56.100 -0.203 0.000 0.882 48 R CB 2.347 32.663 30.300 0.027 0.000 1.250 48 R HN 0.634 nan 8.270 nan 0.000 0.465 49 K N 0.386 120.796 120.400 0.016 0.000 2.565 49 K HA 0.533 4.853 4.320 0.000 0.000 0.249 49 K C -1.123 175.661 176.600 0.306 0.000 0.958 49 K CA -0.353 56.048 56.287 0.191 0.000 0.806 49 K CB 2.269 34.919 32.500 0.249 0.000 1.194 49 K HN 0.912 nan 8.250 nan 0.000 0.434 50 G N 1.984 110.967 108.800 0.304 0.000 2.795 50 G HA2 0.281 4.241 3.960 0.000 0.000 0.127 50 G HA3 0.281 4.241 3.960 0.000 0.000 0.127 50 G C -1.721 173.195 174.900 0.027 0.000 1.203 50 G CA -0.289 44.965 45.100 0.257 0.000 1.145 50 G HN 0.284 nan 8.290 nan 0.000 0.580 51 K N 0.814 121.129 120.400 -0.140 0.000 2.443 51 K HA 0.616 4.936 4.320 0.000 0.000 0.252 51 K C -1.043 175.173 176.600 -0.639 0.000 0.933 51 K CA -0.540 55.486 56.287 -0.434 0.000 0.792 51 K CB 1.707 33.854 32.500 -0.589 0.000 1.185 51 K HN 0.337 nan 8.250 nan 0.000 0.425 52 K N 3.323 123.350 120.400 -0.623 0.000 2.130 52 K HA 0.463 4.783 4.320 0.000 0.000 0.268 52 K C -0.776 175.410 176.600 -0.691 0.000 0.983 52 K CA -0.610 55.298 56.287 -0.631 0.000 0.893 52 K CB 0.771 32.968 32.500 -0.506 0.000 1.066 52 K HN 0.362 nan 8.250 nan 0.000 0.450 53 F N 0.316 120.129 119.950 -0.229 0.000 2.613 53 F HA 0.132 4.659 4.527 -0.000 0.000 0.342 53 F C 1.298 177.034 175.800 -0.106 0.000 1.066 53 F CA -0.723 57.206 58.000 -0.117 0.000 1.002 53 F CB 0.814 39.784 39.000 -0.050 0.000 1.319 53 F HN 0.580 nan 8.300 nan 0.000 0.495 54 D N -1.063 119.439 120.400 0.169 0.000 2.328 54 D HA 0.023 4.663 4.640 0.000 0.000 0.221 54 D C -0.128 176.223 176.300 0.086 0.000 1.072 54 D CA 0.167 54.215 54.000 0.081 0.000 0.850 54 D CB -0.431 40.400 40.800 0.052 0.000 0.922 54 D HN 0.724 nan 8.370 nan 0.000 0.516 55 E N -1.477 118.792 120.200 0.115 0.000 2.833 55 E HA -0.176 4.174 4.350 0.000 0.000 0.289 55 E C 0.095 176.720 176.600 0.041 0.000 0.980 55 E CA 1.034 57.492 56.400 0.095 0.000 0.897 55 E CB -2.364 27.397 29.700 0.100 0.000 1.440 55 E HN 0.579 nan 8.360 nan 0.000 0.410 56 T N -3.535 111.034 114.554 0.025 0.000 3.043 56 T HA 0.196 4.546 4.350 0.000 0.000 0.272 56 T C 0.397 175.085 174.700 -0.020 0.000 0.990 56 T CA -0.207 61.895 62.100 0.003 0.000 0.897 56 T CB 0.503 69.374 68.868 0.006 0.000 1.111 56 T HN 0.122 nan 8.240 nan 0.000 0.529 57 Q N 1.880 121.655 119.800 -0.041 0.000 2.397 57 Q HA 0.524 4.864 4.340 0.000 0.000 0.275 57 Q C -0.473 175.464 176.000 -0.105 0.000 1.090 57 Q CA -0.943 54.814 55.803 -0.077 0.000 0.809 57 Q CB 2.337 31.018 28.738 -0.095 0.000 1.362 57 Q HN 0.441 nan 8.270 nan 0.000 0.431 58 T N -2.576 111.913 114.554 -0.108 0.000 2.732 58 T HA 0.039 4.389 4.350 0.000 0.000 0.287 58 T C 1.017 175.635 174.700 -0.138 0.000 0.993 58 T CA 0.276 62.304 62.100 -0.120 0.000 0.966 58 T CB 0.311 69.083 68.868 -0.159 0.000 1.047 58 T HN 0.871 nan 8.240 nan 0.000 0.527 59 H N -0.451 118.540 119.070 -0.131 0.000 2.428 59 H HA 0.041 4.597 4.556 0.000 0.000 0.296 59 H C 2.045 177.337 175.328 -0.061 0.000 1.062 59 H CA 1.272 57.265 56.048 -0.092 0.000 1.350 59 H CB -0.492 29.292 29.762 0.037 0.000 1.403 59 H HN 0.565 nan 8.280 nan 0.000 0.533 60 Q N 0.741 120.237 119.800 -0.507 0.000 2.084 60 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 60 Q C 2.370 178.276 176.000 -0.157 0.000 0.978 60 Q CA 2.035 57.651 55.803 -0.312 0.000 0.844 60 Q CB -0.075 28.461 28.738 -0.337 0.000 0.898 60 Q HN 0.681 nan 8.270 nan 0.000 0.426 61 Q N -0.344 119.366 119.800 -0.151 0.000 2.123 61 Q HA -0.053 4.287 4.340 0.000 0.000 0.199 61 Q C 1.952 177.902 176.000 -0.082 0.000 0.966 61 Q CA 0.906 56.648 55.803 -0.101 0.000 0.845 61 Q CB 0.010 28.691 28.738 -0.095 0.000 0.907 61 Q HN 0.385 nan 8.270 nan 0.000 0.439 62 I N -0.289 120.218 120.570 -0.105 0.000 2.439 62 I HA -0.094 4.076 4.170 0.000 0.000 0.251 62 I C 1.067 177.164 176.117 -0.033 0.000 1.139 62 I CA 0.952 62.193 61.300 -0.098 0.000 1.438 62 I CB 0.032 37.881 38.000 -0.251 0.000 1.085 62 I HN 0.317 nan 8.210 nan 0.000 0.427 63 G N 0.361 109.146 108.800 -0.026 0.000 2.525 63 G HA2 -0.221 3.739 3.960 0.000 0.000 0.685 63 G HA3 -0.221 3.739 3.960 0.000 0.000 0.685 63 G C -0.602 174.311 174.900 0.021 0.000 1.290 63 G CA -0.539 44.559 45.100 -0.004 0.000 0.915 63 G HN 0.281 nan 8.290 nan 0.000 0.548 64 N N -0.542 118.161 118.700 0.006 0.000 2.458 64 N HA 0.485 5.225 4.740 0.000 0.000 0.258 64 N C 0.299 175.803 175.510 -0.010 0.000 1.219 64 N CA 0.723 53.768 53.050 -0.009 0.000 0.902 64 N CB 0.115 38.586 38.487 -0.027 0.000 1.076 64 N HN 0.574 nan 8.380 nan 0.000 0.455 65 M N 1.679 121.249 119.600 -0.050 0.000 2.326 65 M HA 0.325 4.805 4.480 0.000 0.000 0.306 65 M C -1.041 175.207 176.300 -0.088 0.000 1.054 65 M CA -0.586 54.686 55.300 -0.045 0.000 0.922 65 M CB 2.048 34.619 32.600 -0.049 0.000 1.632 65 M HN 0.427 nan 8.290 nan 0.000 0.436 66 S N 3.211 118.891 115.700 -0.033 0.000 2.572 66 S HA 0.731 5.201 4.470 0.000 0.000 0.274 66 S C -1.503 173.113 174.600 0.027 0.000 1.150 66 S CA -0.596 57.588 58.200 -0.026 0.000 0.944 66 S CB 1.185 64.371 63.200 -0.024 0.000 1.071 66 S HN 0.640 nan 8.310 nan 0.000 0.479 67 I N 4.442 125.039 120.570 0.046 0.000 2.404 67 I HA 0.446 4.616 4.170 0.000 0.000 0.293 67 I C -0.110 176.099 176.117 0.153 0.000 0.992 67 I CA -0.635 60.728 61.300 0.105 0.000 1.149 67 I CB 1.738 39.795 38.000 0.095 0.000 1.315 67 I HN 0.549 nan 8.210 nan 0.000 0.446 68 N N 7.148 125.942 118.700 0.156 0.000 2.407 68 N HA 0.360 5.100 4.740 0.000 0.000 0.277 68 N C -1.735 173.877 175.510 0.170 0.000 0.995 68 N CA -0.235 52.898 53.050 0.138 0.000 0.903 68 N CB 1.712 40.242 38.487 0.071 0.000 1.218 68 N HN 0.548 nan 8.380 nan 0.000 0.487 69 Y N 0.540 120.834 120.300 -0.010 0.000 2.655 69 Y HA 0.811 5.361 4.550 0.000 0.000 0.336 69 Y C -0.962 174.869 175.900 -0.115 0.000 1.154 69 Y CA -1.086 56.971 58.100 -0.072 0.000 1.055 69 Y CB 1.110 39.527 38.460 -0.073 0.000 1.295 69 Y HN 0.422 nan 8.280 nan 0.000 0.465 70 G N 0.318 108.886 108.800 -0.387 0.000 2.746 70 G HA2 0.781 4.741 3.960 0.000 0.000 0.297 70 G HA3 0.781 4.741 3.960 0.000 0.000 0.297 70 G C -2.146 172.163 174.900 -0.984 0.000 1.426 70 G CA -0.477 44.243 45.100 -0.632 0.000 0.989 70 G HN 1.297 nan 8.290 nan 0.000 0.520 71 A N 0.902 123.434 122.820 -0.480 0.000 2.515 71 A HA 0.871 5.191 4.320 0.000 0.000 0.298 71 A C -0.226 177.433 177.584 0.125 0.000 1.059 71 A CA -0.627 51.229 52.037 -0.301 0.000 0.698 71 A CB 1.734 20.692 19.000 -0.070 0.000 1.289 71 A HN 0.771 nan 8.150 nan 0.000 0.404 72 T N 1.803 116.500 114.554 0.239 0.000 2.743 72 T HA 0.464 4.814 4.350 0.000 0.000 0.293 72 T C -1.052 173.797 174.700 0.249 0.000 0.945 72 T CA 0.502 62.749 62.100 0.246 0.000 1.030 72 T CB -0.088 68.905 68.868 0.209 0.000 0.912 72 T HN 0.477 nan 8.240 nan 0.000 0.483 73 Y N 3.868 124.218 120.300 0.084 0.000 2.333 73 Y HA 0.361 4.911 4.550 -0.000 0.000 0.324 73 Y C -0.551 175.397 175.900 0.080 0.000 1.033 73 Y CA -0.916 57.246 58.100 0.103 0.000 1.224 73 Y CB 0.856 39.386 38.460 0.116 0.000 1.120 73 Y HN 0.517 nan 8.280 nan 0.000 0.457 74 N N 8.555 127.144 118.700 -0.185 0.000 2.844 74 N HA 0.221 4.961 4.740 0.000 0.000 0.268 74 N C -3.094 172.212 175.510 -0.340 0.000 1.574 74 N CA -1.177 51.722 53.050 -0.250 0.000 0.838 74 N CB 1.378 39.781 38.487 -0.140 0.000 1.177 74 N HN 0.456 nan 8.380 nan 0.000 0.495 75 P HA 0.143 nan 4.420 nan 0.000 0.275 75 P C -0.389 176.805 177.300 -0.177 0.000 1.228 75 P CA -0.331 62.625 63.100 -0.240 0.000 0.786 75 P CB 1.112 32.747 31.700 -0.109 0.000 0.927 76 N N 0.953 119.552 118.700 -0.169 0.000 2.800 76 N HA 0.486 5.227 4.740 0.000 0.000 0.240 76 N C 0.044 175.557 175.510 0.005 0.000 1.096 76 N CA 0.162 53.155 53.050 -0.095 0.000 0.877 76 N CB -0.028 38.368 38.487 -0.151 0.000 1.138 76 N HN 0.802 nan 8.380 nan 0.000 0.509 77 G N 1.663 110.506 108.800 0.072 0.000 2.306 77 G HA2 -0.156 3.804 3.960 0.000 0.000 0.262 77 G HA3 -0.156 3.804 3.960 0.000 0.000 0.262 77 G C -1.261 173.770 174.900 0.217 0.000 1.263 77 G CA -1.005 44.173 45.100 0.130 0.000 1.088 77 G HN 0.510 nan 8.290 nan 0.000 0.489 78 N N 0.770 119.616 118.700 0.244 0.000 2.470 78 N HA 0.524 5.264 4.740 0.000 0.000 0.268 78 N C -0.396 175.267 175.510 0.255 0.000 1.136 78 N CA 1.101 54.332 53.050 0.302 0.000 0.961 78 N CB 1.200 39.894 38.487 0.345 0.000 1.067 78 N HN 1.008 nan 8.380 nan 0.000 0.468 79 S N 2.710 118.551 115.700 0.234 0.000 2.552 79 S HA 0.552 5.022 4.470 0.000 0.000 0.272 79 S C -2.035 172.742 174.600 0.295 0.000 1.150 79 S CA -0.596 57.724 58.200 0.199 0.000 0.849 79 S CB 0.364 63.856 63.200 0.487 0.000 1.113 79 S HN 0.371 nan 8.310 nan 0.000 0.458 80 Y N 1.340 121.901 120.300 0.434 0.000 2.536 80 Y HA 0.762 5.312 4.550 0.000 0.000 0.347 80 Y C -0.536 175.485 175.900 0.202 0.000 1.000 80 Y CA -1.355 56.972 58.100 0.379 0.000 1.051 80 Y CB 1.424 40.057 38.460 0.289 0.000 1.259 80 Y HN 0.575 nan 8.280 nan 0.000 0.468 81 L N 2.138 123.460 121.223 0.166 0.000 2.316 81 L HA 0.809 5.149 4.340 0.000 0.000 0.280 81 L C -0.521 176.363 176.870 0.023 0.000 1.006 81 L CA 0.118 54.856 54.840 -0.170 0.000 0.836 81 L CB 1.297 42.943 42.059 -0.689 0.000 1.221 81 L HN 0.761 nan 8.230 nan 0.000 0.418 82 T N 3.282 117.865 114.554 0.049 0.000 2.885 82 T HA 0.532 4.882 4.350 0.000 0.000 0.322 82 T C -1.297 173.443 174.700 0.068 0.000 1.387 82 T CA -0.405 61.770 62.100 0.125 0.000 1.041 82 T CB 1.196 70.264 68.868 0.334 0.000 1.287 82 T HN 0.270 nan 8.240 nan 0.000 0.491 83 V N 4.403 124.353 119.914 0.059 0.000 2.649 83 V HA 0.513 4.633 4.120 0.000 0.000 0.292 83 V C -0.549 175.638 176.094 0.154 0.000 1.055 83 V CA -0.145 62.205 62.300 0.084 0.000 1.023 83 V CB 0.792 32.648 31.823 0.054 0.000 0.992 83 V HN 0.818 nan 8.190 nan 0.000 0.480 84 Y N 2.674 122.921 120.300 -0.089 0.000 2.562 84 Y HA 0.824 5.374 4.550 -0.000 0.000 0.345 84 Y C 0.080 175.682 175.900 -0.497 0.000 1.045 84 Y CA 0.084 57.928 58.100 -0.428 0.000 1.028 84 Y CB 2.236 40.433 38.460 -0.439 0.000 1.297 84 Y HN 0.835 nan 8.280 nan 0.000 0.463 85 G N 1.435 109.139 108.800 -1.826 0.000 2.341 85 G HA2 0.369 4.329 3.960 0.000 0.000 0.299 85 G HA3 0.369 4.329 3.960 0.000 0.000 0.299 85 G C -2.583 171.149 174.900 -1.947 0.000 1.274 85 G CA -0.924 43.288 45.100 -1.480 0.000 0.853 85 G HN 0.586 nan 8.290 nan 0.000 0.493 86 W N -0.138 120.690 121.300 -0.785 0.000 3.032 86 W HA 0.647 5.308 4.660 0.000 0.000 0.335 86 W C 0.360 176.877 176.519 -0.005 0.000 1.154 86 W CA -0.247 56.810 57.345 -0.480 0.000 1.204 86 W CB 2.236 31.424 29.460 -0.454 0.000 1.416 86 W HN 0.755 nan 8.180 nan 0.000 0.521 87 T N -0.927 113.764 114.554 0.229 0.000 2.952 87 T HA 0.829 5.179 4.350 0.000 0.000 0.286 87 T C -0.624 174.110 174.700 0.057 0.000 1.024 87 T CA -0.761 61.426 62.100 0.145 0.000 1.029 87 T CB 1.382 70.285 68.868 0.060 0.000 1.094 87 T HN 0.781 nan 8.240 nan 0.000 0.515 88 V N -1.739 118.187 119.914 0.021 0.000 2.914 88 V HA 0.588 4.708 4.120 0.000 0.000 0.314 88 V C -0.947 175.135 176.094 -0.019 0.000 1.084 88 V CA -1.058 61.218 62.300 -0.039 0.000 0.963 88 V CB 1.409 33.187 31.823 -0.076 0.000 1.025 88 V HN 1.040 nan 8.190 nan 0.000 0.432 89 D N 1.232 121.615 120.400 -0.028 0.000 2.812 89 D HA -0.099 4.541 4.640 0.000 0.000 0.237 89 D C -2.338 173.961 176.300 -0.002 0.000 1.162 89 D CA 0.824 54.815 54.000 -0.014 0.000 0.740 89 D CB -0.899 39.892 40.800 -0.015 0.000 1.000 89 D HN 0.759 nan 8.370 nan 0.000 0.416 90 P HA 0.227 nan 4.420 nan 0.000 0.284 90 P C 0.511 177.804 177.300 -0.011 0.000 1.258 90 P CA -0.808 62.294 63.100 0.004 0.000 0.824 90 P CB 1.050 32.764 31.700 0.023 0.000 1.038 91 L N 2.471 123.685 121.223 -0.016 0.000 2.500 91 L HA 0.172 4.513 4.340 0.000 0.000 0.272 91 L C -0.677 176.186 176.870 -0.013 0.000 1.149 91 L CA 0.050 54.871 54.840 -0.031 0.000 0.897 91 L CB 0.055 42.083 42.059 -0.051 0.000 1.178 91 L HN 0.094 nan 8.230 nan 0.000 0.473 92 V N 4.847 124.722 119.914 -0.065 0.000 2.638 92 V HA 0.318 4.438 4.120 0.000 0.000 0.306 92 V C -0.275 175.558 176.094 -0.435 0.000 1.052 92 V CA -0.812 61.331 62.300 -0.262 0.000 0.885 92 V CB 2.143 33.699 31.823 -0.444 0.000 0.999 92 V HN 0.672 nan 8.190 nan 0.000 0.424 93 E N 4.155 123.885 120.200 -0.783 0.000 2.175 93 E HA 0.667 5.017 4.350 0.000 0.000 0.278 93 E C -1.621 174.344 176.600 -1.059 0.000 0.969 93 E CA -0.515 54.957 56.400 -1.547 0.000 0.796 93 E CB 1.414 30.123 29.700 -1.651 0.000 1.104 93 E HN 0.561 nan 8.360 nan 0.000 0.395 94 F N 2.138 121.424 119.950 -1.106 0.000 2.599 94 F HA 0.609 5.136 4.527 0.000 0.000 0.311 94 F C -1.959 173.400 175.800 -0.736 0.000 1.076 94 F CA -1.133 56.432 58.000 -0.725 0.000 0.937 94 F CB 0.886 39.695 39.000 -0.318 0.000 1.282 94 F HN 0.259 nan 8.300 nan 0.000 0.460 95 Y N 2.194 122.402 120.300 -0.154 0.000 2.457 95 Y HA 0.689 5.239 4.550 -0.000 0.000 0.343 95 Y C -0.849 175.166 175.900 0.192 0.000 0.994 95 Y CA -1.010 57.030 58.100 -0.101 0.000 1.031 95 Y CB 2.417 40.517 38.460 -0.599 0.000 1.246 95 Y HN 0.598 nan 8.280 nan 0.000 0.449 96 I N 4.201 124.953 120.570 0.304 0.000 2.420 96 I HA 0.369 4.539 4.170 0.000 0.000 0.282 96 I C -1.128 175.100 176.117 0.184 0.000 1.019 96 I CA -0.730 60.643 61.300 0.120 0.000 1.130 96 I CB 1.214 39.048 38.000 -0.277 0.000 1.262 96 I HN 0.247 nan 8.210 nan 0.000 0.454 97 V N 5.750 125.847 119.914 0.305 0.000 2.370 97 V HA 0.243 4.363 4.120 0.000 0.000 0.279 97 V C 0.115 176.451 176.094 0.404 0.000 1.029 97 V CA -0.146 62.345 62.300 0.319 0.000 0.870 97 V CB 1.521 33.498 31.823 0.258 0.000 0.984 97 V HN 0.644 nan 8.190 nan 0.000 0.451 98 D N 1.563 122.160 120.400 0.328 0.000 2.394 98 D HA 0.169 4.809 4.640 0.000 0.000 0.226 98 D C 0.865 177.318 176.300 0.254 0.000 0.990 98 D CA 0.807 55.000 54.000 0.322 0.000 0.902 98 D CB 1.001 41.973 40.800 0.286 0.000 1.038 98 D HN 0.538 nan 8.370 nan 0.000 0.499 99 S N -1.489 114.339 115.700 0.214 0.000 2.697 99 S HA 0.723 5.193 4.470 0.000 0.000 0.289 99 S C -1.872 172.995 174.600 0.444 0.000 1.149 99 S CA -0.851 57.406 58.200 0.095 0.000 0.850 99 S CB 0.909 64.115 63.200 0.010 0.000 1.151 99 S HN 0.194 nan 8.310 nan 0.000 0.491 100 W N -0.439 121.101 121.300 0.401 0.000 2.959 100 W HA 0.764 5.424 4.660 0.000 0.000 0.358 100 W C 0.107 176.871 176.519 0.408 0.000 1.228 100 W CA -0.466 57.164 57.345 0.476 0.000 1.183 100 W CB -0.007 29.655 29.460 0.336 0.000 1.467 100 W HN 0.797 nan 8.180 nan 0.000 0.578 101 G N 0.200 109.336 108.800 0.560 0.000 3.287 101 G HA2 0.280 4.240 3.960 0.000 0.000 0.172 101 G HA3 0.280 4.240 3.960 0.000 0.000 0.172 101 G C 0.902 176.044 174.900 0.403 0.000 1.922 101 G CA 0.877 46.176 45.100 0.331 0.000 0.952 101 G HN 0.868 nan 8.290 nan 0.000 0.520 102 T N -3.685 111.091 114.554 0.369 0.000 2.995 102 T HA 0.002 4.352 4.350 0.000 0.000 0.269 102 T C 0.361 175.342 174.700 0.468 0.000 1.091 102 T CA 0.677 62.984 62.100 0.345 0.000 1.128 102 T CB 0.047 69.063 68.868 0.248 0.000 0.891 102 T HN 0.280 nan 8.240 nan 0.000 0.492 103 W N 2.071 123.549 121.300 0.296 0.000 2.781 103 W HA 0.575 5.235 4.660 0.000 0.000 0.333 103 W C -0.686 175.802 176.519 -0.053 0.000 1.047 103 W CA -1.924 55.503 57.345 0.136 0.000 1.236 103 W CB 1.312 30.823 29.460 0.084 0.000 1.394 103 W HN -0.124 nan 8.180 nan 0.000 0.466 104 R N 7.895 127.793 120.500 -1.003 0.000 2.248 104 R HA 0.295 4.636 4.340 0.000 0.000 0.328 104 R C -2.011 173.124 176.300 -1.942 0.000 1.067 104 R CA -1.215 53.819 56.100 -1.776 0.000 0.924 104 R CB 0.662 30.092 30.300 -1.451 0.000 1.013 104 R HN 0.228 nan 8.270 nan 0.000 0.454 105 P HA 0.163 nan 4.420 nan 0.000 0.274 105 P C -2.519 173.791 177.300 -1.650 0.000 1.256 105 P CA -1.247 60.710 63.100 -1.905 0.000 0.795 105 P CB 1.101 31.847 31.700 -1.591 0.000 1.038 106 P HA 0.209 nan 4.420 nan 0.000 0.291 106 P C 0.289 177.147 177.300 -0.736 0.000 1.388 106 P CA 0.192 62.332 63.100 -1.600 0.000 1.061 106 P CB 0.408 30.658 31.700 -2.416 0.000 1.534 107 G N -0.678 107.719 108.800 -0.671 0.000 2.712 107 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 107 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 107 G C -0.069 174.685 174.900 -0.244 0.000 1.321 107 G CA -0.105 44.863 45.100 -0.221 0.000 0.813 107 G HN 0.643 nan 8.290 nan 0.000 0.599 108 G N -0.926 107.837 108.800 -0.063 0.000 2.610 108 G HA2 0.448 4.408 3.960 0.000 0.000 0.304 108 G HA3 0.448 4.408 3.960 0.000 0.000 0.304 108 G C -0.146 174.835 174.900 0.134 0.000 1.309 108 G CA 0.423 45.541 45.100 0.030 0.000 0.906 108 G HN 2.099 nan 8.290 nan 0.000 0.521 109 T N 3.543 118.180 114.554 0.138 0.000 2.767 109 T HA 0.652 5.002 4.350 0.000 0.000 0.284 109 T C -2.099 172.617 174.700 0.028 0.000 0.973 109 T CA -0.519 61.635 62.100 0.089 0.000 0.996 109 T CB 1.736 70.624 68.868 0.033 0.000 0.927 109 T HN 0.614 nan 8.240 nan 0.000 0.456 110 P HA 0.265 nan 4.420 nan 0.000 0.271 110 P C 0.300 177.440 177.300 -0.268 0.000 1.218 110 P CA -0.362 62.407 63.100 -0.553 0.000 0.780 110 P CB 1.039 32.394 31.700 -0.575 0.000 0.901 111 K N 0.543 120.788 120.400 -0.259 0.000 2.400 111 K HA 0.267 4.587 4.320 0.000 0.000 0.194 111 K C 1.033 177.569 176.600 -0.107 0.000 1.033 111 K CA 0.463 56.670 56.287 -0.134 0.000 1.021 111 K CB 0.186 32.623 32.500 -0.105 0.000 0.808 111 K HN 0.761 nan 8.250 nan 0.000 0.505 112 G N -0.066 108.653 108.800 -0.135 0.000 2.320 112 G HA2 0.197 4.157 3.960 0.000 0.000 0.296 112 G HA3 0.197 4.157 3.960 0.000 0.000 0.296 112 G C -1.375 173.490 174.900 -0.058 0.000 1.306 112 G CA -0.634 44.426 45.100 -0.067 0.000 0.836 112 G HN 0.000 nan 8.290 nan 0.000 0.517 113 T N -2.191 112.364 114.554 0.001 0.000 2.883 113 T HA 0.762 5.112 4.350 0.000 0.000 0.301 113 T C -1.019 173.724 174.700 0.072 0.000 1.158 113 T CA -0.659 61.470 62.100 0.048 0.000 1.007 113 T CB 2.081 70.969 68.868 0.034 0.000 1.186 113 T HN 1.395 nan 8.240 nan 0.000 0.499 114 I N 1.433 122.078 120.570 0.126 0.000 2.569 114 I HA 0.474 4.644 4.170 0.000 0.000 0.290 114 I C -1.480 174.722 176.117 0.142 0.000 1.088 114 I CA -0.998 60.348 61.300 0.077 0.000 1.047 114 I CB 1.863 39.853 38.000 -0.017 0.000 1.237 114 I HN 0.646 nan 8.210 nan 0.000 0.421 115 N N 7.059 125.803 118.700 0.074 0.000 2.457 115 N HA 0.499 5.239 4.740 0.000 0.000 0.250 115 N C -1.143 174.400 175.510 0.054 0.000 0.982 115 N CA -0.137 52.968 53.050 0.092 0.000 0.941 115 N CB 2.167 40.684 38.487 0.051 0.000 1.120 115 N HN 0.379 nan 8.380 nan 0.000 0.505 116 V N 1.576 121.560 119.914 0.116 0.000 3.147 116 V HA 0.228 4.348 4.120 0.000 0.000 0.299 116 V C -1.135 175.047 176.094 0.147 0.000 1.302 116 V CA -0.641 61.677 62.300 0.030 0.000 1.015 116 V CB 1.903 33.611 31.823 -0.191 0.000 1.086 116 V HN 0.719 nan 8.190 nan 0.000 0.437 117 D N 3.643 124.088 120.400 0.075 0.000 2.751 117 D HA -0.184 4.456 4.640 0.000 0.000 0.233 117 D C 1.078 177.453 176.300 0.125 0.000 1.149 117 D CA 1.865 55.930 54.000 0.107 0.000 0.682 117 D CB -1.228 39.671 40.800 0.166 0.000 1.068 117 D HN 1.831 nan 8.370 nan 0.000 0.429 118 G N -1.495 107.357 108.800 0.087 0.000 2.168 118 G HA2 -0.160 3.800 3.960 0.000 0.000 0.263 118 G HA3 -0.160 3.800 3.960 0.000 0.000 0.263 118 G C 0.626 175.569 174.900 0.073 0.000 0.977 118 G CA 0.847 45.988 45.100 0.068 0.000 0.659 118 G HN 0.993 nan 8.290 nan 0.000 0.533 119 G N -2.163 106.705 108.800 0.113 0.000 3.042 119 G HA2 0.752 4.712 3.960 0.000 0.000 0.278 119 G HA3 0.752 4.712 3.960 0.000 0.000 0.278 119 G C -0.878 174.051 174.900 0.047 0.000 1.371 119 G CA 0.303 45.422 45.100 0.031 0.000 1.009 119 G HN 0.641 nan 8.290 nan 0.000 0.523 120 T N 0.235 114.740 114.554 -0.082 0.000 2.848 120 T HA 0.564 4.914 4.350 0.000 0.000 0.285 120 T C -1.672 172.964 174.700 -0.107 0.000 0.995 120 T CA -0.007 62.099 62.100 0.011 0.000 0.970 120 T CB 1.004 69.884 68.868 0.019 0.000 0.976 120 T HN 0.306 nan 8.240 nan 0.000 0.441 121 Y N 1.555 121.937 120.300 0.137 0.000 2.376 121 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 121 Y C 0.538 176.521 175.900 0.137 0.000 0.965 121 Y CA -1.056 57.156 58.100 0.187 0.000 1.078 121 Y CB 1.614 40.252 38.460 0.297 0.000 1.193 121 Y HN 0.473 nan 8.280 nan 0.000 0.452 122 Q N 3.015 122.963 119.800 0.247 0.000 2.235 122 Q HA 0.571 4.911 4.340 0.000 0.000 0.250 122 Q C -0.943 175.084 176.000 0.045 0.000 0.909 122 Q CA -0.534 55.299 55.803 0.050 0.000 0.910 122 Q CB 1.871 30.580 28.738 -0.048 0.000 1.223 122 Q HN 0.589 nan 8.270 nan 0.000 0.432 123 I N 2.617 123.097 120.570 -0.150 0.000 2.377 123 I HA 0.353 4.523 4.170 0.000 0.000 0.293 123 I C -1.062 174.858 176.117 -0.329 0.000 0.987 123 I CA -0.643 60.653 61.300 -0.008 0.000 1.185 123 I CB 0.705 38.780 38.000 0.125 0.000 1.341 123 I HN 0.526 nan 8.210 nan 0.000 0.455 124 Y N 3.373 123.712 120.300 0.065 0.000 2.545 124 Y HA 0.558 5.108 4.550 0.000 0.000 0.348 124 Y C -0.347 175.599 175.900 0.078 0.000 1.002 124 Y CA -0.992 57.123 58.100 0.026 0.000 1.039 124 Y CB 1.823 40.238 38.460 -0.074 0.000 1.271 124 Y HN 0.437 nan 8.280 nan 0.000 0.467 125 E N 0.906 121.245 120.200 0.232 0.000 2.263 125 E HA 0.696 5.046 4.350 0.000 0.000 0.268 125 E C -1.709 175.005 176.600 0.189 0.000 0.884 125 E CA -0.588 55.941 56.400 0.214 0.000 0.766 125 E CB 1.578 31.321 29.700 0.072 0.000 1.196 125 E HN 0.724 nan 8.360 nan 0.000 0.416 126 T N 2.061 116.734 114.554 0.199 0.000 2.903 126 T HA 0.380 4.730 4.350 0.000 0.000 0.299 126 T C -0.720 173.976 174.700 -0.008 0.000 1.093 126 T CA -0.779 61.378 62.100 0.095 0.000 1.002 126 T CB 1.807 70.735 68.868 0.100 0.000 1.127 126 T HN 0.341 nan 8.240 nan 0.000 0.488 127 T N 3.260 117.748 114.554 -0.112 0.000 2.845 127 T HA 0.440 4.790 4.350 0.000 0.000 0.288 127 T C -0.065 174.351 174.700 -0.473 0.000 0.980 127 T CA -0.884 61.002 62.100 -0.357 0.000 1.071 127 T CB 0.387 68.949 68.868 -0.511 0.000 0.941 127 T HN 0.228 nan 8.240 nan 0.000 0.487 128 R N 2.719 122.817 120.500 -0.670 0.000 2.265 128 R HA 0.298 4.638 4.340 0.000 0.000 0.328 128 R C -1.198 174.683 176.300 -0.698 0.000 0.969 128 R CA -0.481 55.214 56.100 -0.676 0.000 0.832 128 R CB 0.748 30.424 30.300 -1.041 0.000 1.139 128 R HN 0.668 nan 8.270 nan 0.000 0.457 129 Y N 2.282 122.450 120.300 -0.220 0.000 2.335 129 Y HA 0.151 4.701 4.550 0.000 0.000 0.339 129 Y C 0.620 176.478 175.900 -0.070 0.000 0.987 129 Y CA -0.558 57.469 58.100 -0.122 0.000 1.140 129 Y CB 1.020 39.440 38.460 -0.068 0.000 1.173 129 Y HN 0.595 nan 8.280 nan 0.000 0.486 130 N N 2.632 121.396 118.700 0.107 0.000 2.705 130 N HA -0.204 4.536 4.740 0.000 0.000 0.255 130 N C -1.075 174.500 175.510 0.108 0.000 1.008 130 N CA 0.622 53.735 53.050 0.106 0.000 0.742 130 N CB -0.668 37.878 38.487 0.099 0.000 0.906 130 N HN 0.631 nan 8.380 nan 0.000 0.541 131 Q N -0.210 119.669 119.800 0.131 0.000 2.301 131 Q HA 0.531 4.871 4.340 0.000 0.000 0.267 131 Q C -2.128 174.045 176.000 0.289 0.000 1.035 131 Q CA -1.626 54.295 55.803 0.196 0.000 0.856 131 Q CB 1.341 30.171 28.738 0.154 0.000 1.337 131 Q HN 0.106 nan 8.270 nan 0.000 0.450 132 P HA 0.032 nan 4.420 nan 0.000 0.268 132 P C -0.446 176.918 177.300 0.107 0.000 1.208 132 P CA 0.210 63.395 63.100 0.141 0.000 0.777 132 P CB 0.756 32.537 31.700 0.134 0.000 0.875 133 S N 0.297 115.908 115.700 -0.148 0.000 2.611 133 S HA 0.290 4.760 4.470 0.000 0.000 0.268 133 S C 1.055 175.212 174.600 -0.740 0.000 1.156 133 S CA -0.658 57.221 58.200 -0.536 0.000 0.817 133 S CB 0.123 62.925 63.200 -0.663 0.000 1.122 133 S HN 0.363 nan 8.310 nan 0.000 0.466 134 I N -1.559 118.213 120.570 -1.329 0.000 2.657 134 I HA 0.165 4.335 4.170 0.000 0.000 0.261 134 I C 1.147 176.836 176.117 -0.713 0.000 1.212 134 I CA 1.024 61.668 61.300 -1.093 0.000 1.453 134 I CB -0.356 36.654 38.000 -1.650 0.000 1.092 134 I HN 0.261 nan 8.210 nan 0.000 0.452 135 K N 2.000 122.023 120.400 -0.627 0.000 2.576 135 K HA 0.409 4.729 4.320 0.000 0.000 0.209 135 K C 0.634 177.092 176.600 -0.236 0.000 1.049 135 K CA 0.373 56.435 56.287 -0.375 0.000 1.140 135 K CB 0.020 32.316 32.500 -0.339 0.000 0.871 135 K HN 0.561 nan 8.250 nan 0.000 0.479 136 G N 0.601 109.270 108.800 -0.218 0.000 2.750 136 G HA2 -0.275 3.685 3.960 0.000 0.000 0.228 136 G HA3 -0.275 3.685 3.960 0.000 0.000 0.228 136 G C -0.331 174.534 174.900 -0.059 0.000 1.367 136 G CA -0.540 44.494 45.100 -0.111 0.000 0.871 136 G HN 0.143 nan 8.290 nan 0.000 0.560 137 T N 0.963 115.521 114.554 0.007 0.000 2.908 137 T HA 0.564 4.914 4.350 0.000 0.000 0.301 137 T C 0.788 175.540 174.700 0.087 0.000 1.019 137 T CA 1.685 63.825 62.100 0.067 0.000 1.152 137 T CB 0.579 69.484 68.868 0.063 0.000 0.966 137 T HN 2.137 nan 8.240 nan 0.000 0.540 138 A N 2.830 125.757 122.820 0.178 0.000 2.566 138 A HA 0.694 5.014 4.320 0.000 0.000 0.290 138 A C -0.540 177.203 177.584 0.265 0.000 1.071 138 A CA -0.913 51.248 52.037 0.206 0.000 0.658 138 A CB 1.358 20.470 19.000 0.187 0.000 1.285 138 A HN 0.600 nan 8.150 nan 0.000 0.427 139 T N 1.373 116.040 114.554 0.188 0.000 2.807 139 T HA 0.752 5.102 4.350 0.000 0.000 0.279 139 T C -1.028 173.718 174.700 0.076 0.000 0.993 139 T CA 0.073 62.171 62.100 -0.003 0.000 0.970 139 T CB 0.149 69.018 68.868 0.002 0.000 0.950 139 T HN 1.241 nan 8.240 nan 0.000 0.441 140 F N 0.118 119.997 119.950 -0.118 0.000 2.741 140 F HA 0.649 5.176 4.527 -0.000 0.000 0.311 140 F C -0.985 174.720 175.800 -0.159 0.000 1.149 140 F CA -1.459 56.477 58.000 -0.106 0.000 0.930 140 F CB 0.995 39.972 39.000 -0.037 0.000 1.312 140 F HN 0.127 nan 8.300 nan 0.000 0.450 141 Q N 1.537 121.350 119.800 0.022 0.000 2.260 141 Q HA 0.385 4.725 4.340 0.000 0.000 0.238 141 Q C -1.315 174.585 176.000 -0.167 0.000 0.948 141 Q CA -0.389 55.355 55.803 -0.099 0.000 0.895 141 Q CB 1.810 30.520 28.738 -0.046 0.000 1.218 141 Q HN 0.852 nan 8.270 nan 0.000 0.470 142 Q N 1.562 121.275 119.800 -0.145 0.000 2.292 142 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 142 Q C -1.585 174.395 176.000 -0.033 0.000 1.024 142 Q CA -0.443 55.260 55.803 -0.168 0.000 0.768 142 Q CB 1.097 29.860 28.738 0.042 0.000 1.250 142 Q HN 0.436 nan 8.270 nan 0.000 0.447 143 Y N 1.639 121.724 120.300 -0.358 0.000 2.446 143 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 143 Y C -0.857 174.665 175.900 -0.631 0.000 1.055 143 Y CA -1.512 56.264 58.100 -0.539 0.000 1.101 143 Y CB 1.148 38.974 38.460 -1.057 0.000 1.221 143 Y HN 0.509 nan 8.280 nan 0.000 0.460 144 W N 0.028 121.212 121.300 -0.194 0.000 3.097 144 W HA 0.642 5.302 4.660 -0.000 0.000 0.335 144 W C -0.783 175.898 176.519 0.269 0.000 1.114 144 W CA -0.538 56.862 57.345 0.091 0.000 1.231 144 W CB 2.183 31.680 29.460 0.062 0.000 1.388 144 W HN 0.219 nan 8.180 nan 0.000 0.485 145 S N 1.784 117.895 115.700 0.685 0.000 2.449 145 S HA 0.718 5.188 4.470 0.000 0.000 0.310 145 S C -1.007 173.934 174.600 0.570 0.000 1.096 145 S CA -0.646 57.931 58.200 0.628 0.000 1.095 145 S CB 1.138 64.597 63.200 0.431 0.000 1.007 145 S HN 0.204 nan 8.310 nan 0.000 0.474 146 V N 4.484 124.731 119.914 0.556 0.000 2.443 146 V HA 0.428 4.548 4.120 0.000 0.000 0.293 146 V C 0.359 176.625 176.094 0.286 0.000 1.021 146 V CA -0.907 61.609 62.300 0.360 0.000 0.848 146 V CB 1.430 33.275 31.823 0.037 0.000 0.998 146 V HN 0.772 nan 8.190 nan 0.000 0.424 147 R N 2.091 122.720 120.500 0.215 0.000 2.640 147 R HA 0.068 4.408 4.340 0.000 0.000 0.270 147 R C 1.527 177.868 176.300 0.069 0.000 1.024 147 R CA 0.752 56.733 56.100 -0.199 0.000 1.085 147 R CB 0.851 31.031 30.300 -0.201 0.000 0.963 147 R HN 0.955 nan 8.270 nan 0.000 0.426 148 T N -1.276 113.273 114.554 -0.010 0.000 3.072 148 T HA -0.032 4.318 4.350 0.000 0.000 0.266 148 T C 0.653 175.471 174.700 0.198 0.000 1.127 148 T CA 0.688 62.841 62.100 0.088 0.000 1.107 148 T CB -0.076 68.813 68.868 0.036 0.000 0.910 148 T HN 0.534 nan 8.240 nan 0.000 0.513 149 S N -0.586 115.217 115.700 0.172 0.000 2.607 149 S HA 0.568 5.038 4.470 0.000 0.000 0.273 149 S C -1.219 173.375 174.600 -0.009 0.000 1.148 149 S CA -1.331 56.952 58.200 0.138 0.000 0.833 149 S CB 1.887 65.117 63.200 0.051 0.000 1.130 149 S HN 0.262 nan 8.310 nan 0.000 0.470 150 K N 0.755 121.009 120.400 -0.244 0.000 2.295 150 K HA 0.461 4.781 4.320 0.000 0.000 0.270 150 K C 0.109 176.640 176.600 -0.115 0.000 1.011 150 K CA -0.369 55.704 56.287 -0.357 0.000 0.953 150 K CB 0.583 32.763 32.500 -0.533 0.000 0.956 150 K HN 0.729 nan 8.250 nan 0.000 0.477 151 R N -0.156 120.323 120.500 -0.036 0.000 2.643 151 R HA 0.203 4.543 4.340 0.000 0.000 0.269 151 R C -0.648 175.710 176.300 0.097 0.000 1.037 151 R CA -0.602 55.518 56.100 0.033 0.000 0.894 151 R CB 1.434 31.767 30.300 0.056 0.000 1.238 151 R HN 0.691 nan 8.270 nan 0.000 0.459 152 T N -1.166 113.437 114.554 0.081 0.000 3.252 152 T HA 0.286 4.636 4.350 0.000 0.000 0.286 152 T C -0.313 174.355 174.700 -0.054 0.000 1.013 152 T CA 0.186 62.361 62.100 0.124 0.000 0.914 152 T CB -0.214 68.735 68.868 0.135 0.000 1.131 152 T HN 0.664 nan 8.240 nan 0.000 0.529 153 S N -1.269 114.272 115.700 -0.266 0.000 2.567 153 S HA 0.882 5.352 4.470 0.000 0.000 0.270 153 S C -0.164 174.117 174.600 -0.531 0.000 1.152 153 S CA -0.301 57.478 58.200 -0.702 0.000 0.835 153 S CB 1.529 64.557 63.200 -0.287 0.000 1.115 153 S HN 1.401 nan 8.310 nan 0.000 0.459 154 G N 0.240 108.679 108.800 -0.602 0.000 2.302 154 G HA2 0.364 4.324 3.960 0.000 0.000 0.264 154 G HA3 0.364 4.324 3.960 0.000 0.000 0.264 154 G C -1.228 173.634 174.900 -0.064 0.000 1.335 154 G CA -0.180 44.803 45.100 -0.194 0.000 0.982 154 G HN 1.138 nan 8.290 nan 0.000 0.473 155 T N 0.743 115.336 114.554 0.066 0.000 2.792 155 T HA 0.650 5.000 4.350 0.000 0.000 0.280 155 T C -0.113 174.686 174.700 0.165 0.000 0.990 155 T CA -0.111 62.056 62.100 0.111 0.000 0.960 155 T CB 1.054 69.951 68.868 0.047 0.000 0.939 155 T HN 0.507 nan 8.240 nan 0.000 0.439 156 I N 2.628 123.300 120.570 0.170 0.000 2.354 156 I HA 0.229 4.399 4.170 0.000 0.000 0.286 156 I C 0.421 176.545 176.117 0.012 0.000 1.007 156 I CA -0.465 60.900 61.300 0.109 0.000 1.167 156 I CB 1.533 39.580 38.000 0.077 0.000 1.320 156 I HN 0.507 nan 8.210 nan 0.000 0.458 157 S N 5.205 120.892 115.700 -0.022 0.000 3.919 157 S HA 0.074 4.544 4.470 0.000 0.000 0.245 157 S C 1.503 175.983 174.600 -0.200 0.000 1.344 157 S CA -0.417 57.714 58.200 -0.115 0.000 0.896 157 S CB 0.192 63.303 63.200 -0.149 0.000 1.557 157 S HN 0.475 nan 8.310 nan 0.000 0.468 158 V N 2.461 122.212 119.914 -0.272 0.000 2.282 158 V HA -0.206 3.914 4.120 0.000 0.000 0.249 158 V C 2.354 177.892 176.094 -0.926 0.000 1.057 158 V CA 2.122 64.083 62.300 -0.564 0.000 1.032 158 V CB -0.835 30.651 31.823 -0.562 0.000 0.645 158 V HN 0.684 nan 8.190 nan 0.000 0.447 159 S N -0.718 114.592 115.700 -0.650 0.000 2.387 159 S HA -0.250 4.220 4.470 0.000 0.000 0.230 159 S C 1.901 176.259 174.600 -0.403 0.000 1.035 159 S CA 1.647 59.549 58.200 -0.496 0.000 1.014 159 S CB -0.347 62.746 63.200 -0.178 0.000 0.836 159 S HN 0.690 nan 8.310 nan 0.000 0.466 160 E N 0.093 120.063 120.200 -0.382 0.000 2.106 160 E HA -0.142 4.208 4.350 0.000 0.000 0.192 160 E C 1.946 178.239 176.600 -0.512 0.000 0.984 160 E CA 0.871 57.046 56.400 -0.375 0.000 0.806 160 E CB -0.170 29.305 29.700 -0.376 0.000 0.750 160 E HN 0.609 nan 8.360 nan 0.000 0.458 161 H N 0.034 118.732 119.070 -0.620 0.000 2.326 161 H HA -0.077 4.479 4.556 0.000 0.000 0.301 161 H C 2.169 176.840 175.328 -1.095 0.000 1.081 161 H CA 1.101 56.632 56.048 -0.861 0.000 1.334 161 H CB -0.422 28.747 29.762 -0.990 0.000 1.385 161 H HN 0.241 nan 8.280 nan 0.000 0.504 162 F N 1.201 120.551 119.950 -1.000 0.000 2.087 162 F HA -0.254 4.273 4.527 0.000 0.000 0.299 162 F C 2.829 178.365 175.800 -0.440 0.000 1.100 162 F CA 0.738 58.223 58.000 -0.858 0.000 1.226 162 F CB -0.156 38.189 39.000 -1.092 0.000 0.983 162 F HN 0.086 nan 8.300 nan 0.000 0.479 163 R N 0.175 120.594 120.500 -0.136 0.000 2.115 163 R HA -0.079 4.261 4.340 0.000 0.000 0.230 163 R C 2.399 178.668 176.300 -0.052 0.000 1.111 163 R CA 0.902 56.985 56.100 -0.028 0.000 0.976 163 R CB -0.486 29.799 30.300 -0.024 0.000 0.870 163 R HN 0.246 nan 8.270 nan 0.000 0.445 164 A N 0.671 123.406 122.820 -0.141 0.000 1.898 164 A HA -0.144 4.176 4.320 0.000 0.000 0.216 164 A C 1.492 179.130 177.584 0.089 0.000 1.181 164 A CA 0.806 52.806 52.037 -0.061 0.000 0.620 164 A CB -0.597 18.338 19.000 -0.108 0.000 0.819 164 A HN 0.317 nan 8.150 nan 0.000 0.442 165 W N 0.371 121.644 121.300 -0.045 0.000 2.333 165 W HA -0.131 4.529 4.660 0.000 0.000 0.316 165 W C 2.241 178.673 176.519 -0.145 0.000 1.215 165 W CA 1.109 58.379 57.345 -0.126 0.000 1.278 165 W CB -1.372 28.003 29.460 -0.142 0.000 1.154 165 W HN 0.521 nan 8.180 nan 0.000 0.486 166 E N 0.174 120.463 120.200 0.148 0.000 2.118 166 E HA -0.205 4.145 4.350 0.000 0.000 0.195 166 E C 2.214 178.837 176.600 0.038 0.000 0.992 166 E CA 2.150 58.596 56.400 0.077 0.000 0.804 166 E CB -0.505 29.258 29.700 0.103 0.000 0.741 166 E HN 0.196 nan 8.360 nan 0.000 0.458 167 S N 0.561 116.281 115.700 0.034 0.000 2.447 167 S HA -0.066 4.404 4.470 0.000 0.000 0.233 167 S C 1.782 176.386 174.600 0.007 0.000 1.006 167 S CA 0.604 58.812 58.200 0.014 0.000 0.957 167 S CB -0.158 63.045 63.200 0.006 0.000 0.773 167 S HN 0.185 nan 8.310 nan 0.000 0.507 168 L N 0.925 122.153 121.223 0.008 0.000 2.611 168 L HA 0.359 4.699 4.340 0.000 0.000 0.229 168 L C 1.650 178.496 176.870 -0.041 0.000 1.137 168 L CA 0.317 55.148 54.840 -0.015 0.000 0.901 168 L CB -0.316 41.733 42.059 -0.016 0.000 1.098 168 L HN 0.598 nan 8.230 nan 0.000 0.456 169 G N 0.247 109.026 108.800 -0.036 0.000 2.131 169 G HA2 -0.284 3.676 3.960 0.000 0.000 0.223 169 G HA3 -0.284 3.676 3.960 0.000 0.000 0.223 169 G C 0.144 174.997 174.900 -0.078 0.000 0.990 169 G CA -0.312 44.766 45.100 -0.037 0.000 0.671 169 G HN 0.261 nan 8.290 nan 0.000 0.521 170 M N 1.440 120.943 119.600 -0.162 0.000 2.365 170 M HA 0.280 4.760 4.480 0.000 0.000 0.350 170 M C 0.366 176.579 176.300 -0.146 0.000 1.274 170 M CA -0.634 54.418 55.300 -0.413 0.000 1.252 170 M CB 0.590 32.579 32.600 -1.018 0.000 1.297 170 M HN 0.252 nan 8.290 nan 0.000 0.438 171 N N 3.084 121.827 118.700 0.071 0.000 2.492 171 N HA 0.304 5.044 4.740 0.000 0.000 0.262 171 N C -1.121 174.543 175.510 0.257 0.000 1.202 171 N CA 0.586 53.720 53.050 0.140 0.000 0.926 171 N CB 0.738 39.288 38.487 0.106 0.000 1.078 171 N HN 0.547 nan 8.380 nan 0.000 0.454 172 M N 1.498 121.202 119.600 0.173 0.000 2.508 172 M HA 0.440 4.920 4.480 0.000 0.000 0.327 172 M C 0.824 177.156 176.300 0.055 0.000 1.160 172 M CA -0.996 54.379 55.300 0.126 0.000 0.980 172 M CB 2.022 34.653 32.600 0.053 0.000 1.693 172 M HN 0.644 nan 8.290 nan 0.000 0.452 173 G N 1.074 109.888 108.800 0.023 0.000 2.532 173 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 173 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 173 G C -0.643 174.255 174.900 -0.003 0.000 1.349 173 G CA -0.830 44.276 45.100 0.010 0.000 1.038 173 G HN 0.820 nan 8.290 nan 0.000 0.518 174 N N 0.338 119.036 118.700 -0.003 0.000 2.492 174 N HA 0.153 4.893 4.740 0.000 0.000 0.260 174 N C 0.346 175.871 175.510 0.025 0.000 1.215 174 N CA -0.258 52.787 53.050 -0.008 0.000 0.923 174 N CB 0.539 39.026 38.487 -0.002 0.000 1.092 174 N HN 0.160 nan 8.380 nan 0.000 0.448 175 M N 2.434 122.024 119.600 -0.017 0.000 2.219 175 M HA -0.028 4.452 4.480 0.000 0.000 0.353 175 M C 0.458 176.889 176.300 0.218 0.000 1.304 175 M CA 0.489 55.818 55.300 0.047 0.000 1.115 175 M CB -0.085 32.365 32.600 -0.250 0.000 1.664 175 M HN 0.733 nan 8.290 nan 0.000 0.459 176 Y N 1.516 121.930 120.300 0.191 0.000 2.559 176 Y HA 0.268 4.818 4.550 0.000 0.000 0.279 176 Y C 0.380 176.464 175.900 0.306 0.000 1.117 176 Y CA 0.437 58.651 58.100 0.191 0.000 1.263 176 Y CB 0.933 39.419 38.460 0.043 0.000 1.230 176 Y HN 0.741 nan 8.280 nan 0.000 0.528 177 E N 0.187 120.616 120.200 0.383 0.000 2.380 177 E HA 0.514 4.864 4.350 0.000 0.000 0.281 177 E C -2.203 174.617 176.600 0.366 0.000 0.999 177 E CA -0.755 55.772 56.400 0.212 0.000 0.800 177 E CB 2.223 31.945 29.700 0.037 0.000 1.228 177 E HN -0.113 nan 8.360 nan 0.000 0.436 178 V N 1.669 121.778 119.914 0.325 0.000 2.612 178 V HA 0.875 4.995 4.120 0.000 0.000 0.301 178 V C -0.972 175.241 176.094 0.199 0.000 1.059 178 V CA -0.242 62.271 62.300 0.356 0.000 0.886 178 V CB 1.347 33.444 31.823 0.458 0.000 1.007 178 V HN 0.775 nan 8.190 nan 0.000 0.426 179 A N 4.204 127.132 122.820 0.179 0.000 2.517 179 A HA 0.801 5.121 4.320 0.000 0.000 0.297 179 A C -1.340 176.341 177.584 0.162 0.000 1.050 179 A CA -0.618 51.521 52.037 0.169 0.000 0.694 179 A CB 1.588 20.681 19.000 0.154 0.000 1.277 179 A HN 0.943 nan 8.150 nan 0.000 0.400 180 L N 1.758 123.076 121.223 0.159 0.000 2.410 180 L HA 0.601 4.941 4.340 0.000 0.000 0.273 180 L C -0.059 176.935 176.870 0.206 0.000 1.152 180 L CA 1.340 56.247 54.840 0.112 0.000 0.855 180 L CB 0.722 42.812 42.059 0.053 0.000 1.129 180 L HN 0.736 nan 8.230 nan 0.000 0.463 181 T N 3.759 118.408 114.554 0.158 0.000 2.933 181 T HA 0.517 4.867 4.350 0.000 0.000 0.305 181 T C -1.145 173.665 174.700 0.183 0.000 1.092 181 T CA -0.468 61.742 62.100 0.183 0.000 1.008 181 T CB 1.825 70.739 68.868 0.076 0.000 1.102 181 T HN 0.266 nan 8.240 nan 0.000 0.469 182 V N 2.610 122.679 119.914 0.258 0.000 2.384 182 V HA 0.529 4.649 4.120 0.000 0.000 0.287 182 V C -0.056 176.082 176.094 0.074 0.000 1.020 182 V CA -0.606 61.829 62.300 0.225 0.000 0.850 182 V CB 1.465 33.502 31.823 0.356 0.000 0.987 182 V HN 0.879 nan 8.190 nan 0.000 0.436 183 E N 3.160 123.363 120.200 0.006 0.000 2.199 183 E HA 0.724 5.074 4.350 0.000 0.000 0.269 183 E C -0.242 176.183 176.600 -0.292 0.000 0.899 183 E CA -0.536 55.768 56.400 -0.159 0.000 0.772 183 E CB 2.051 31.736 29.700 -0.024 0.000 1.155 183 E HN 0.788 nan 8.360 nan 0.000 0.408 184 G N 2.423 110.947 108.800 -0.460 0.000 2.482 184 G HA2 0.420 4.380 3.960 0.000 0.000 0.317 184 G HA3 0.420 4.380 3.960 0.000 0.000 0.317 184 G C -2.052 172.830 174.900 -0.031 0.000 1.241 184 G CA -0.478 44.445 45.100 -0.296 0.000 0.967 184 G HN 0.445 nan 8.290 nan 0.000 0.482 185 Y N 0.975 121.251 120.300 -0.039 0.000 2.329 185 Y HA 0.371 4.921 4.550 0.000 0.000 0.328 185 Y C 0.587 176.528 175.900 0.069 0.000 0.992 185 Y CA -0.539 57.563 58.100 0.004 0.000 1.151 185 Y CB 1.267 39.714 38.460 -0.022 0.000 1.150 185 Y HN 0.786 nan 8.280 nan 0.000 0.450 186 Q N 3.083 122.713 119.800 -0.283 0.000 2.463 186 Q HA -0.183 4.157 4.340 0.000 0.000 0.299 186 Q C -0.723 175.255 176.000 -0.038 0.000 1.353 186 Q CA 1.255 56.888 55.803 -0.282 0.000 0.828 186 Q CB -1.474 26.931 28.738 -0.555 0.000 1.157 186 Q HN 0.742 nan 8.270 nan 0.000 0.436 187 S N -2.612 113.156 115.700 0.113 0.000 2.643 187 S HA 0.826 5.296 4.470 0.000 0.000 0.270 187 S C -0.620 174.124 174.600 0.239 0.000 1.166 187 S CA -0.606 57.719 58.200 0.208 0.000 0.815 187 S CB 2.753 66.154 63.200 0.334 0.000 1.139 187 S HN 0.085 nan 8.310 nan 0.000 0.472 188 S N -1.157 114.518 115.700 -0.041 0.000 2.667 188 S HA 1.050 5.520 4.470 0.000 0.000 0.292 188 S C 0.009 173.932 174.600 -1.129 0.000 1.126 188 S CA -0.147 57.739 58.200 -0.524 0.000 0.881 188 S CB 1.468 64.495 63.200 -0.289 0.000 1.132 188 S HN 1.735 nan 8.310 nan 0.000 0.492 189 G N 0.574 108.346 108.800 -1.714 0.000 2.327 189 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 189 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 189 G C -1.456 172.683 174.900 -1.268 0.000 1.290 189 G CA -0.008 44.160 45.100 -1.553 0.000 0.857 189 G HN 1.316 nan 8.290 nan 0.000 0.520 190 S N -1.520 113.782 115.700 -0.663 0.000 2.579 190 S HA 1.014 5.484 4.470 0.000 0.000 0.272 190 S C -0.551 174.099 174.600 0.084 0.000 1.141 190 S CA 0.261 58.355 58.200 -0.176 0.000 0.843 190 S CB 1.737 64.859 63.200 -0.130 0.000 1.122 190 S HN 2.609 nan 8.310 nan 0.000 0.468 191 A N 1.109 124.035 122.820 0.177 0.000 2.574 191 A HA 0.807 5.127 4.320 0.000 0.000 0.297 191 A C -1.538 176.090 177.584 0.073 0.000 1.062 191 A CA -0.713 51.448 52.037 0.208 0.000 0.686 191 A CB 1.612 20.841 19.000 0.382 0.000 1.285 191 A HN 0.897 nan 8.150 nan 0.000 0.403 192 N N 0.996 119.725 118.700 0.049 0.000 2.540 192 N HA 0.447 5.187 4.740 0.000 0.000 0.275 192 N C -1.665 173.780 175.510 -0.109 0.000 1.053 192 N CA -0.217 52.824 53.050 -0.015 0.000 0.876 192 N CB 1.660 40.191 38.487 0.074 0.000 1.284 192 N HN 0.332 nan 8.380 nan 0.000 0.518 193 V N 6.210 125.899 119.914 -0.375 0.000 2.299 193 V HA 0.108 4.228 4.120 0.000 0.000 0.255 193 V C 0.395 176.265 176.094 -0.372 0.000 1.100 193 V CA -0.322 61.663 62.300 -0.525 0.000 0.938 193 V CB -0.844 30.395 31.823 -0.973 0.000 1.139 193 V HN 0.699 nan 8.190 nan 0.000 0.490 194 Y N 2.279 122.511 120.300 -0.113 0.000 2.523 194 Y HA 0.445 4.995 4.550 0.000 0.000 0.279 194 Y C 0.987 176.857 175.900 -0.049 0.000 1.139 194 Y CA 0.014 58.071 58.100 -0.070 0.000 1.296 194 Y CB 0.322 38.757 38.460 -0.042 0.000 1.045 194 Y HN 0.484 nan 8.280 nan 0.000 0.538 195 S N 1.024 116.580 115.700 -0.240 0.000 2.572 195 S HA 0.400 4.870 4.470 0.000 0.000 0.274 195 S C -1.636 172.912 174.600 -0.087 0.000 1.150 195 S CA -0.802 57.352 58.200 -0.078 0.000 0.944 195 S CB 1.100 64.308 63.200 0.013 0.000 1.071 195 S HN 0.530 nan 8.310 nan 0.000 0.479 196 N N 3.178 121.857 118.700 -0.035 0.000 2.875 196 N HA 0.186 4.926 4.740 0.000 0.000 0.253 196 N C -1.753 173.764 175.510 0.010 0.000 1.296 196 N CA -0.257 52.799 53.050 0.010 0.000 0.816 196 N CB 1.156 39.625 38.487 -0.030 0.000 1.504 196 N HN 0.501 nan 8.380 nan 0.000 0.582 197 T N 3.103 117.726 114.554 0.115 0.000 2.791 197 T HA 0.282 4.632 4.350 0.000 0.000 0.288 197 T C -0.500 174.342 174.700 0.236 0.000 0.999 197 T CA -0.386 61.836 62.100 0.202 0.000 0.952 197 T CB 1.203 70.158 68.868 0.144 0.000 0.938 197 T HN 0.362 nan 8.240 nan 0.000 0.444 198 L N 4.576 126.012 121.223 0.354 0.000 2.257 198 L HA 0.505 4.845 4.340 0.000 0.000 0.290 198 L C -0.165 176.777 176.870 0.120 0.000 1.044 198 L CA 0.176 55.146 54.840 0.216 0.000 0.810 198 L CB 0.517 42.707 42.059 0.218 0.000 1.193 198 L HN 0.549 nan 8.230 nan 0.000 0.425 199 T N 6.931 121.536 114.554 0.085 0.000 2.758 199 T HA 0.572 4.922 4.350 0.000 0.000 0.285 199 T C -0.024 174.699 174.700 0.039 0.000 0.981 199 T CA -0.044 62.086 62.100 0.051 0.000 0.965 199 T CB 0.488 69.378 68.868 0.037 0.000 0.927 199 T HN 0.420 nan 8.240 nan 0.000 0.448 200 I N 3.136 123.729 120.570 0.038 0.000 2.389 200 I HA 0.634 4.804 4.170 0.000 0.000 0.288 200 I C 0.779 176.913 176.117 0.028 0.000 0.999 200 I CA -0.061 61.268 61.300 0.048 0.000 1.129 200 I CB 1.285 39.340 38.000 0.091 0.000 1.288 200 I HN 0.916 nan 8.210 nan 0.000 0.444 210 T N 2.080 116.595 114.554 -0.065 0.000 2.795 210 T HA 0.588 4.938 4.350 0.000 0.000 0.282 210 T C 0.183 174.814 174.700 -0.114 0.000 0.980 210 T CA -0.295 61.761 62.100 -0.074 0.000 1.012 210 T CB 1.073 69.927 68.868 -0.024 0.000 0.936 210 T HN 0.682 nan 8.240 nan 0.000 0.457 211 R N 2.526 122.939 120.500 -0.145 0.000 2.338 211 R HA 0.611 4.951 4.340 0.000 0.000 0.317 211 R C -1.518 174.662 176.300 -0.199 0.000 0.968 211 R CA -0.506 55.477 56.100 -0.194 0.000 0.849 211 R CB 0.678 30.782 30.300 -0.326 0.000 1.128 211 R HN 0.443 nan 8.270 nan 0.000 0.448 212 V N 4.143 123.933 119.914 -0.207 0.000 2.448 212 V HA 0.270 4.390 4.120 0.000 0.000 0.295 212 V C -0.303 175.675 176.094 -0.194 0.000 1.025 212 V CA -0.974 61.143 62.300 -0.305 0.000 0.859 212 V CB 1.608 33.017 31.823 -0.689 0.000 0.988 212 V HN 0.757 nan 8.190 nan 0.000 0.431 213 E N 2.533 122.639 120.200 -0.157 0.000 2.316 213 E HA 0.332 4.682 4.350 0.000 0.000 0.275 213 E C 1.132 177.678 176.600 -0.090 0.000 1.029 213 E CA 0.217 56.572 56.400 -0.075 0.000 0.871 213 E CB 1.873 31.536 29.700 -0.062 0.000 1.022 213 E HN 0.762 nan 8.360 nan 0.000 0.418 214 A N 4.363 127.146 122.820 -0.062 0.000 1.940 214 A HA -0.223 4.097 4.320 0.000 0.000 0.219 214 A C 1.614 179.188 177.584 -0.017 0.000 1.176 214 A CA 1.677 53.687 52.037 -0.045 0.000 0.631 214 A CB -0.310 18.659 19.000 -0.052 0.000 0.814 214 A HN 0.634 nan 8.150 nan 0.000 0.446 215 E N 0.580 120.771 120.200 -0.014 0.000 2.482 215 E HA -0.078 4.272 4.350 0.000 0.000 0.196 215 E C 1.446 178.047 176.600 0.001 0.000 1.047 215 E CA 1.206 57.609 56.400 0.006 0.000 0.869 215 E CB -0.575 29.133 29.700 0.015 0.000 0.836 215 E HN 0.655 nan 8.360 nan 0.000 0.520 216 S N -0.365 115.322 115.700 -0.023 0.000 2.556 216 S HA 0.189 4.659 4.470 0.000 0.000 0.216 216 S C 0.958 175.549 174.600 -0.014 0.000 0.970 216 S CA -0.550 57.635 58.200 -0.026 0.000 0.912 216 S CB -0.282 62.883 63.200 -0.059 0.000 0.790 216 S HN 0.071 nan 8.310 nan 0.000 0.504 217 M N 1.703 121.307 119.600 0.006 0.000 2.245 217 M HA 0.309 4.789 4.480 0.000 0.000 0.292 217 M C -0.121 176.233 176.300 0.090 0.000 1.176 217 M CA -0.324 55.018 55.300 0.071 0.000 1.035 217 M CB 0.589 33.267 32.600 0.131 0.000 1.440 217 M HN -0.064 nan 8.290 nan 0.000 0.494 218 T N 1.900 116.529 114.554 0.124 0.000 2.814 218 T HA 0.199 4.549 4.350 0.000 0.000 0.297 218 T C -0.040 174.714 174.700 0.089 0.000 0.956 218 T CA -0.414 61.743 62.100 0.095 0.000 1.123 218 T CB 0.070 68.997 68.868 0.098 0.000 0.902 218 T HN 0.377 nan 8.240 nan 0.000 0.528 219 K N 1.854 122.298 120.400 0.073 0.000 2.237 219 K HA 0.568 4.888 4.320 0.000 0.000 0.270 219 K C 0.495 177.132 176.600 0.061 0.000 1.015 219 K CA -0.555 55.775 56.287 0.072 0.000 0.949 219 K CB 1.021 33.563 32.500 0.070 0.000 0.976 219 K HN 0.754 nan 8.250 nan 0.000 0.472 220 G N -0.036 108.800 108.800 0.061 0.000 2.690 220 G HA2 0.657 4.617 3.960 0.000 0.000 0.293 220 G HA3 0.657 4.617 3.960 0.000 0.000 0.293 220 G C -0.603 174.322 174.900 0.041 0.000 1.399 220 G CA -0.235 44.891 45.100 0.043 0.000 0.890 220 G HN 0.798 nan 8.290 nan 0.000 0.485 221 G N 0.824 109.631 108.800 0.012 0.000 2.631 221 G HA2 0.117 4.077 3.960 0.000 0.000 0.504 221 G HA3 0.117 4.077 3.960 0.000 0.000 0.504 221 G C -1.387 173.474 174.900 -0.065 0.000 1.306 221 G CA 0.135 45.228 45.100 -0.011 0.000 0.897 221 G HN 0.784 nan 8.290 nan 0.000 0.520 222 P HA 0.095 nan 4.420 nan 0.000 0.222 222 P C 0.602 177.602 177.300 -0.500 0.000 1.153 222 P CA 1.724 64.559 63.100 -0.442 0.000 0.798 222 P CB 0.029 31.256 31.700 -0.788 0.000 0.796 223 Y N -2.083 118.265 120.300 0.079 0.000 2.666 223 Y HA 0.208 4.758 4.550 -0.000 0.000 0.260 223 Y C 0.787 176.820 175.900 0.221 0.000 1.089 223 Y CA -0.490 57.663 58.100 0.087 0.000 1.246 223 Y CB -0.716 37.765 38.460 0.035 0.000 1.353 223 Y HN -0.295 nan 8.280 nan 0.000 0.558 224 T N 2.432 117.185 114.554 0.332 0.000 2.891 224 T HA 0.263 4.613 4.350 0.000 0.000 0.296 224 T C 0.329 175.187 174.700 0.263 0.000 1.025 224 T CA 0.887 63.159 62.100 0.286 0.000 1.149 224 T CB 0.131 69.098 68.868 0.165 0.000 1.007 224 T HN 0.397 nan 8.240 nan 0.000 0.528 225 S N 3.004 118.874 115.700 0.282 0.000 2.570 225 S HA 0.496 4.966 4.470 0.000 0.000 0.270 225 S C -0.971 173.702 174.600 0.121 0.000 1.149 225 S CA -1.259 57.063 58.200 0.205 0.000 0.837 225 S CB 1.263 64.607 63.200 0.240 0.000 1.124 225 S HN 0.479 nan 8.310 nan 0.000 0.465 226 N N 1.104 119.850 118.700 0.076 0.000 2.508 226 N HA 0.563 5.303 4.740 0.000 0.000 0.264 226 N C -0.134 175.377 175.510 0.002 0.000 1.216 226 N CA -0.080 52.991 53.050 0.035 0.000 0.943 226 N CB 0.469 38.974 38.487 0.030 0.000 1.113 226 N HN 0.827 nan 8.380 nan 0.000 0.447 227 I N -3.134 117.410 120.570 -0.042 0.000 3.074 227 I HA 0.516 4.686 4.170 0.000 0.000 0.310 227 I C 0.633 176.699 176.117 -0.084 0.000 1.153 227 I CA -0.814 60.417 61.300 -0.116 0.000 0.993 227 I CB 2.287 40.094 38.000 -0.322 0.000 1.237 227 I HN 0.415 nan 8.210 nan 0.000 0.443 228 T N -1.795 112.693 114.554 -0.110 0.000 2.975 228 T HA 0.234 4.584 4.350 0.000 0.000 0.257 228 T C 0.565 175.194 174.700 -0.117 0.000 1.003 228 T CA 0.069 62.126 62.100 -0.072 0.000 0.932 228 T CB 0.042 68.882 68.868 -0.047 0.000 1.087 228 T HN 0.623 nan 8.240 nan 0.000 0.512 229 S N 2.107 117.672 115.700 -0.225 0.000 2.538 229 S HA 0.563 5.033 4.470 0.000 0.000 0.288 229 S C -2.383 171.895 174.600 -0.537 0.000 1.108 229 S CA -1.514 56.516 58.200 -0.284 0.000 0.971 229 S CB 2.146 65.237 63.200 -0.181 0.000 1.041 229 S HN 0.018 nan 8.310 nan 0.000 0.483 230 P HA 0.231 nan 4.420 nan 0.000 0.249 230 P C -0.503 176.561 177.300 -0.394 0.000 1.229 230 P CA 0.208 63.009 63.100 -0.498 0.000 0.788 230 P CB -0.410 31.016 31.700 -0.457 0.000 1.072 231 F N -2.804 117.102 119.950 -0.074 0.000 2.745 231 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 231 F C -0.522 175.232 175.800 -0.077 0.000 1.155 231 F CA -2.307 55.661 58.000 -0.053 0.000 0.937 231 F CB -0.377 38.601 39.000 -0.037 0.000 1.361 231 F HN -0.425 nan 8.300 nan 0.000 0.472 232 N N 0.768 119.628 118.700 0.267 0.000 2.452 232 N HA 0.556 5.296 4.740 0.000 0.000 0.266 232 N C 0.173 175.800 175.510 0.195 0.000 1.175 232 N CA 0.784 53.928 53.050 0.157 0.000 0.945 232 N CB 1.074 39.611 38.487 0.083 0.000 1.063 232 N HN 1.104 nan 8.380 nan 0.000 0.472 233 G N -0.118 108.776 108.800 0.156 0.000 2.474 233 G HA2 0.410 4.370 3.960 0.000 0.000 0.234 233 G HA3 0.410 4.370 3.960 0.000 0.000 0.234 233 G C -1.306 173.630 174.900 0.060 0.000 1.204 233 G CA -0.138 45.028 45.100 0.111 0.000 0.939 233 G HN 0.462 nan 8.290 nan 0.000 0.491 234 V N -2.503 117.444 119.914 0.055 0.000 3.040 234 V HA 0.964 5.084 4.120 0.000 0.000 0.312 234 V C -0.031 176.058 176.094 -0.009 0.000 1.115 234 V CA -0.432 61.880 62.300 0.020 0.000 0.998 234 V CB 1.350 33.195 31.823 0.038 0.000 1.042 234 V HN 2.163 nan 8.190 nan 0.000 0.433 235 A N 3.563 126.335 122.820 -0.079 0.000 2.317 235 A HA 0.873 5.193 4.320 0.000 0.000 0.327 235 A C -0.622 176.803 177.584 -0.264 0.000 1.178 235 A CA -0.731 51.181 52.037 -0.208 0.000 0.817 235 A CB 0.838 19.513 19.000 -0.542 0.000 1.189 235 A HN 1.002 nan 8.150 nan 0.000 0.489 236 L N 2.983 124.097 121.223 -0.182 0.000 2.294 236 L HA 0.348 4.688 4.340 0.000 0.000 0.283 236 L C -0.309 176.512 176.870 -0.081 0.000 1.015 236 L CA -0.263 54.555 54.840 -0.037 0.000 0.831 236 L CB 0.796 42.899 42.059 0.072 0.000 1.217 236 L HN 0.943 nan 8.230 nan 0.000 0.420 237 Y N 1.788 122.168 120.300 0.132 0.000 2.441 237 Y HA 0.354 4.904 4.550 -0.000 0.000 0.288 237 Y C 1.257 177.153 175.900 -0.006 0.000 1.118 237 Y CA 0.151 58.285 58.100 0.056 0.000 1.215 237 Y CB 0.454 38.922 38.460 0.014 0.000 1.118 237 Y HN 0.610 nan 8.280 nan 0.000 0.547 238 A N -0.105 122.860 122.820 0.242 0.000 2.430 238 A HA 0.435 4.755 4.320 0.000 0.000 0.300 238 A C -0.851 176.781 177.584 0.081 0.000 1.124 238 A CA -0.973 51.148 52.037 0.141 0.000 0.766 238 A CB 0.324 19.494 19.000 0.284 0.000 1.328 238 A HN 0.299 nan 8.150 nan 0.000 0.424 239 N N 0.111 118.826 118.700 0.026 0.000 2.357 239 N HA 0.326 5.066 4.740 0.000 0.000 0.257 239 N C 1.133 176.667 175.510 0.041 0.000 1.250 239 N CA 1.429 54.495 53.050 0.026 0.000 0.862 239 N CB 0.363 38.853 38.487 0.006 0.000 1.066 239 N HN 1.336 nan 8.380 nan 0.000 0.468 240 G N 1.551 110.377 108.800 0.044 0.000 2.241 240 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 240 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 240 G C -0.285 174.646 174.900 0.053 0.000 0.998 240 G CA -0.303 44.820 45.100 0.037 0.000 0.621 240 G HN 0.606 nan 8.290 nan 0.000 0.519 241 D N 2.269 122.720 120.400 0.084 0.000 2.533 241 D HA 0.386 5.026 4.640 0.000 0.000 0.236 241 D C 0.748 177.104 176.300 0.094 0.000 1.137 241 D CA 1.062 55.128 54.000 0.108 0.000 0.867 241 D CB 0.387 41.289 40.800 0.170 0.000 1.170 241 D HN 0.798 nan 8.370 nan 0.000 0.474 242 N N -0.510 118.242 118.700 0.087 0.000 2.823 242 N HA 0.468 5.208 4.740 0.000 0.000 0.251 242 N C -1.353 174.211 175.510 0.090 0.000 1.392 242 N CA -0.778 52.323 53.050 0.085 0.000 0.864 242 N CB 1.450 39.979 38.487 0.070 0.000 1.481 242 N HN 0.130 nan 8.380 nan 0.000 0.508 243 V N -2.165 117.810 119.914 0.102 0.000 2.914 243 V HA 0.929 5.049 4.120 0.000 0.000 0.314 243 V C -0.141 176.046 176.094 0.155 0.000 1.084 243 V CA -0.692 61.682 62.300 0.122 0.000 0.963 243 V CB 0.997 32.894 31.823 0.122 0.000 1.025 243 V HN 1.058 nan 8.190 nan 0.000 0.432 244 S N 2.122 117.933 115.700 0.186 0.000 2.607 244 S HA 0.988 5.458 4.470 0.000 0.000 0.273 244 S C -1.045 173.743 174.600 0.312 0.000 1.148 244 S CA -0.688 57.616 58.200 0.173 0.000 0.833 244 S CB 2.166 65.403 63.200 0.062 0.000 1.130 244 S HN 2.103 nan 8.310 nan 0.000 0.470 245 F N -1.336 118.657 119.950 0.071 0.000 2.713 245 F HA 0.702 5.229 4.527 0.000 0.000 0.311 245 F C -1.398 174.461 175.800 0.098 0.000 1.141 245 F CA -1.258 56.785 58.000 0.071 0.000 0.939 245 F CB 0.412 39.450 39.000 0.063 0.000 1.325 245 F HN 0.573 nan 8.300 nan 0.000 0.453 246 N N 0.019 118.790 118.700 0.119 0.000 2.498 246 N HA 0.482 5.222 4.740 0.000 0.000 0.287 246 N C -1.719 173.906 175.510 0.191 0.000 1.097 246 N CA -0.527 52.561 53.050 0.064 0.000 0.973 246 N CB 0.790 39.325 38.487 0.080 0.000 1.153 246 N HN 0.790 nan 8.380 nan 0.000 0.472 247 H N -0.545 118.518 119.070 -0.012 0.000 2.865 247 H HA 0.398 4.954 4.556 0.000 0.000 0.362 247 H C -1.302 173.953 175.328 -0.122 0.000 1.114 247 H CA -0.733 55.271 56.048 -0.073 0.000 1.208 247 H CB 1.100 30.729 29.762 -0.220 0.000 1.727 247 H HN 0.419 nan 8.280 nan 0.000 0.534 248 S N 5.029 120.400 115.700 -0.548 0.000 2.416 248 S HA 0.240 4.710 4.470 0.000 0.000 0.287 248 S C -0.668 173.657 174.600 -0.459 0.000 1.139 248 S CA -0.522 57.487 58.200 -0.319 0.000 1.058 248 S CB -0.497 62.578 63.200 -0.208 0.000 0.967 248 S HN 0.340 nan 8.310 nan 0.000 0.495 249 F N 2.127 122.080 119.950 0.004 0.000 2.410 249 F HA 0.266 4.793 4.527 0.000 0.000 0.348 249 F C 1.975 177.827 175.800 0.088 0.000 1.106 249 F CA -0.454 57.632 58.000 0.143 0.000 1.163 249 F CB 1.129 40.310 39.000 0.302 0.000 1.129 249 F HN 0.634 nan 8.300 nan 0.000 0.516 250 T N -1.155 113.530 114.554 0.218 0.000 3.034 250 T HA 0.200 4.550 4.350 0.000 0.000 0.248 250 T C 0.373 175.160 174.700 0.146 0.000 1.040 250 T CA -0.089 62.091 62.100 0.133 0.000 1.107 250 T CB -0.066 68.839 68.868 0.062 0.000 0.932 250 T HN 0.440 nan 8.240 nan 0.000 0.474 251 K N 0.584 121.101 120.400 0.196 0.000 2.211 251 K HA 0.851 5.171 4.320 0.000 0.000 0.237 251 K C 0.772 177.449 176.600 0.128 0.000 1.002 251 K CA -0.587 55.781 56.287 0.135 0.000 0.885 251 K CB 1.268 33.829 32.500 0.100 0.000 1.136 251 K HN -0.054 nan 8.250 nan 0.000 0.448 252 A N 0.520 123.317 122.820 -0.037 0.000 2.195 252 A HA 0.103 4.423 4.320 0.000 0.000 0.210 252 A C -0.029 177.208 177.584 -0.578 0.000 1.165 252 A CA 0.390 52.263 52.037 -0.273 0.000 0.806 252 A CB -0.451 18.450 19.000 -0.165 0.000 0.847 252 A HN 0.720 nan 8.150 nan 0.000 0.482 253 N N -0.276 118.277 118.700 -0.244 0.000 2.399 253 N HA 0.559 5.299 4.740 0.000 0.000 0.284 253 N C -1.258 174.329 175.510 0.130 0.000 1.025 253 N CA -0.009 52.971 53.050 -0.117 0.000 0.885 253 N CB 1.643 40.103 38.487 -0.045 0.000 1.339 253 N HN 0.087 nan 8.380 nan 0.000 0.487 254 S N 0.196 116.083 115.700 0.312 0.000 2.627 254 S HA 0.560 5.030 4.470 0.000 0.000 0.283 254 S C -0.950 173.770 174.600 0.199 0.000 1.127 254 S CA -0.743 57.614 58.200 0.262 0.000 0.863 254 S CB 1.834 65.187 63.200 0.255 0.000 1.121 254 S HN 0.326 nan 8.310 nan 0.000 0.479 255 S N 0.554 116.274 115.700 0.032 0.000 2.475 255 S HA 0.788 5.258 4.470 0.000 0.000 0.298 255 S C -1.585 172.970 174.600 -0.076 0.000 1.119 255 S CA -0.476 57.782 58.200 0.095 0.000 1.085 255 S CB 0.112 63.347 63.200 0.059 0.000 1.028 255 S HN 0.434 nan 8.310 nan 0.000 0.489 256 F N 1.477 121.554 119.950 0.212 0.000 2.529 256 F HA 0.481 5.008 4.527 0.000 0.000 0.320 256 F C 0.374 176.394 175.800 0.366 0.000 1.118 256 F CA -0.637 57.541 58.000 0.297 0.000 0.915 256 F CB 2.110 41.362 39.000 0.420 0.000 1.161 256 F HN 0.309 nan 8.300 nan 0.000 0.445 257 S N 3.680 119.627 115.700 0.412 0.000 2.596 257 S HA 0.576 5.046 4.470 0.000 0.000 0.318 257 S C -1.308 173.384 174.600 0.153 0.000 1.097 257 S CA -0.449 57.935 58.200 0.308 0.000 1.080 257 S CB 1.264 64.586 63.200 0.203 0.000 0.991 257 S HN 0.480 nan 8.310 nan 0.000 0.471 258 L N 4.141 125.360 121.223 -0.007 0.000 2.296 258 L HA 0.566 4.906 4.340 0.000 0.000 0.286 258 L C -0.017 176.780 176.870 -0.121 0.000 1.023 258 L CA -0.411 54.254 54.840 -0.291 0.000 0.812 258 L CB 1.009 42.531 42.059 -0.896 0.000 1.223 258 L HN 0.624 nan 8.230 nan 0.000 0.421 259 R N 3.837 124.053 120.500 -0.473 0.000 2.229 259 R HA 0.739 5.079 4.340 0.000 0.000 0.328 259 R C -0.435 175.472 176.300 -0.654 0.000 1.009 259 R CA 0.088 55.864 56.100 -0.540 0.000 0.864 259 R CB 0.794 30.482 30.300 -1.021 0.000 1.085 259 R HN 0.903 nan 8.270 nan 0.000 0.453 260 G N 1.450 109.906 108.800 -0.573 0.000 2.706 260 G HA2 0.725 4.685 3.960 0.000 0.000 0.307 260 G HA3 0.725 4.685 3.960 0.000 0.000 0.307 260 G C -1.854 172.666 174.900 -0.633 0.000 1.307 260 G CA -0.142 44.446 45.100 -0.852 0.000 0.790 260 G HN 0.812 nan 8.290 nan 0.000 0.503 261 A N -1.140 121.313 122.820 -0.612 0.000 2.586 261 A HA 0.818 5.138 4.320 0.000 0.000 0.291 261 A C -0.307 177.112 177.584 -0.274 0.000 1.062 261 A CA 0.407 52.305 52.037 -0.232 0.000 0.666 261 A CB 0.917 19.893 19.000 -0.040 0.000 1.281 261 A HN 1.903 nan 8.150 nan 0.000 0.421 262 S N -0.910 114.679 115.700 -0.186 0.000 2.614 262 S HA 0.228 4.698 4.470 0.000 0.000 0.265 262 S C 1.290 175.590 174.600 -0.499 0.000 1.303 262 S CA 0.288 58.311 58.200 -0.294 0.000 1.000 262 S CB 0.220 63.312 63.200 -0.180 0.000 0.935 262 S HN 1.043 nan 8.310 nan 0.000 0.551 263 N N 1.624 119.938 118.700 -0.644 0.000 2.457 263 N HA -0.022 4.718 4.740 0.000 0.000 0.180 263 N C 0.299 175.668 175.510 -0.235 0.000 1.050 263 N CA 0.625 53.317 53.050 -0.598 0.000 0.906 263 N CB -0.133 38.050 38.487 -0.507 0.000 0.968 263 N HN 0.653 nan 8.380 nan 0.000 0.445 264 N N -1.052 117.550 118.700 -0.164 0.000 3.587 264 N HA 0.070 4.810 4.740 0.000 0.000 0.339 264 N C -0.116 175.350 175.510 -0.075 0.000 1.636 264 N CA -0.170 52.823 53.050 -0.096 0.000 0.788 264 N CB 0.300 38.769 38.487 -0.032 0.000 2.205 264 N HN -0.024 nan 8.380 nan 0.000 0.600 265 S N -1.914 113.769 115.700 -0.029 0.000 2.593 265 S HA 0.202 4.672 4.470 0.000 0.000 0.217 265 S C -0.261 174.339 174.600 0.000 0.000 0.966 265 S CA -0.461 57.735 58.200 -0.008 0.000 0.914 265 S CB -1.337 61.874 63.200 0.017 0.000 0.776 265 S HN 0.509 nan 8.310 nan 0.000 0.523 266 N N 1.485 120.191 118.700 0.009 0.000 2.518 266 N HA 0.326 5.066 4.740 0.000 0.000 0.283 266 N C -0.493 174.945 175.510 -0.120 0.000 1.119 266 N CA -0.412 52.646 53.050 0.013 0.000 0.983 266 N CB 0.641 39.218 38.487 0.150 0.000 1.139 266 N HN 0.298 nan 8.380 nan 0.000 0.465 267 M N 2.433 121.930 119.600 -0.172 0.000 2.238 267 M HA 0.189 4.669 4.480 0.000 0.000 0.350 267 M C -0.619 175.192 176.300 -0.816 0.000 1.321 267 M CA -0.007 55.112 55.300 -0.302 0.000 1.097 267 M CB 0.335 32.828 32.600 -0.178 0.000 1.713 267 M HN 0.586 nan 8.290 nan 0.000 0.455 268 A N 5.466 127.825 122.820 -0.768 0.000 2.340 268 A HA 0.846 5.166 4.320 0.000 0.000 0.331 268 A C -0.915 176.169 177.584 -0.833 0.000 1.140 268 A CA -0.807 50.385 52.037 -1.408 0.000 0.801 268 A CB 1.068 19.657 19.000 -0.684 0.000 1.234 268 A HN 0.919 nan 8.150 nan 0.000 0.469 269 R N -0.079 119.870 120.500 -0.918 0.000 2.628 269 R HA 0.647 4.987 4.340 0.000 0.000 0.288 269 R C -1.672 174.577 176.300 -0.086 0.000 0.980 269 R CA -0.452 55.395 56.100 -0.422 0.000 0.891 269 R CB 2.485 32.572 30.300 -0.354 0.000 1.188 269 R HN 0.433 nan 8.270 nan 0.000 0.450 270 V N 2.632 122.520 119.914 -0.043 0.000 2.525 270 V HA 0.284 4.404 4.120 0.000 0.000 0.299 270 V C -0.886 175.261 176.094 0.088 0.000 1.034 270 V CA -0.952 61.421 62.300 0.123 0.000 0.863 270 V CB 1.919 33.887 31.823 0.243 0.000 0.999 270 V HN 0.675 nan 8.190 nan 0.000 0.423 271 D N 3.194 123.626 120.400 0.052 0.000 2.302 271 D HA 0.477 5.117 4.640 0.000 0.000 0.248 271 D C -0.349 175.980 176.300 0.047 0.000 1.094 271 D CA -0.136 53.858 54.000 -0.009 0.000 0.897 271 D CB 2.075 42.864 40.800 -0.018 0.000 1.200 271 D HN 0.360 nan 8.370 nan 0.000 0.429 272 L N 2.182 123.381 121.223 -0.039 0.000 2.317 272 L HA 0.482 4.822 4.340 0.000 0.000 0.281 272 L C -0.640 176.165 176.870 -0.108 0.000 1.024 272 L CA -0.264 54.553 54.840 -0.038 0.000 0.810 272 L CB 0.863 42.817 42.059 -0.175 0.000 1.240 272 L HN 0.276 nan 8.230 nan 0.000 0.427 273 R N 5.490 125.934 120.500 -0.094 0.000 2.686 273 R HA 0.720 5.060 4.340 0.000 0.000 0.283 273 R C -1.425 174.796 176.300 -0.133 0.000 0.978 273 R CA -0.765 55.272 56.100 -0.105 0.000 0.897 273 R CB 2.194 32.459 30.300 -0.060 0.000 1.192 273 R HN 0.604 nan 8.270 nan 0.000 0.457 274 I N 0.565 121.052 120.570 -0.138 0.000 2.533 274 I HA 0.279 4.449 4.170 0.000 0.000 0.290 274 I C 0.758 176.824 176.117 -0.085 0.000 1.056 274 I CA -0.590 60.628 61.300 -0.137 0.000 1.057 274 I CB 2.224 40.087 38.000 -0.227 0.000 1.240 274 I HN 0.917 nan 8.210 nan 0.000 0.423 275 G N 4.160 112.928 108.800 -0.053 0.000 2.390 275 G HA2 -0.109 3.851 3.960 0.000 0.000 0.299 275 G HA3 -0.109 3.851 3.960 0.000 0.000 0.299 275 G C 1.041 175.925 174.900 -0.027 0.000 1.002 275 G CA 0.935 46.018 45.100 -0.027 0.000 0.979 275 G HN 1.589 nan 8.290 nan 0.000 0.513 276 G N -1.897 106.883 108.800 -0.033 0.000 2.253 276 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 276 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 276 G C 0.392 175.273 174.900 -0.030 0.000 0.998 276 G CA 0.956 46.041 45.100 -0.026 0.000 0.621 276 G HN 1.068 nan 8.290 nan 0.000 0.524 277 Q N 0.679 120.455 119.800 -0.040 0.000 2.243 277 Q HA 0.412 4.752 4.340 0.000 0.000 0.252 277 Q C 0.049 176.013 176.000 -0.060 0.000 0.909 277 Q CA -0.464 55.313 55.803 -0.043 0.000 0.922 277 Q CB 0.545 29.258 28.738 -0.042 0.000 1.215 277 Q HN 0.556 nan 8.270 nan 0.000 0.427 278 N N 1.813 120.480 118.700 -0.054 0.000 2.447 278 N HA 0.006 4.746 4.740 0.000 0.000 0.263 278 N C 0.129 175.589 175.510 -0.083 0.000 1.226 278 N CA 0.123 53.133 53.050 -0.066 0.000 0.906 278 N CB 0.639 39.097 38.487 -0.049 0.000 1.060 278 N HN 0.282 nan 8.380 nan 0.000 0.468 279 R N 1.600 122.027 120.500 -0.121 0.000 2.549 279 R HA 0.303 4.643 4.340 0.000 0.000 0.344 279 R C 0.322 176.520 176.300 -0.169 0.000 0.979 279 R CA -0.382 55.634 56.100 -0.140 0.000 1.140 279 R CB 0.909 31.091 30.300 -0.196 0.000 1.377 279 R HN 0.772 nan 8.270 nan 0.000 0.541 280 G N 0.065 108.758 108.800 -0.178 0.000 2.359 280 G HA2 -0.005 3.955 3.960 0.000 0.000 0.314 280 G HA3 -0.005 3.955 3.960 0.000 0.000 0.314 280 G C -1.311 173.406 174.900 -0.304 0.000 1.364 280 G CA -0.783 44.184 45.100 -0.221 0.000 0.978 280 G HN -0.095 nan 8.290 nan 0.000 0.615 281 T N 0.284 114.620 114.554 -0.365 0.000 2.893 281 T HA 0.662 5.012 4.350 0.000 0.000 0.293 281 T C -1.102 173.147 174.700 -0.753 0.000 1.027 281 T CA -0.259 61.534 62.100 -0.511 0.000 0.988 281 T CB 1.272 69.826 68.868 -0.524 0.000 1.043 281 T HN 0.445 nan 8.240 nan 0.000 0.461 282 F N 2.093 121.688 119.950 -0.593 0.000 2.421 282 F HA 0.593 5.120 4.527 0.000 0.000 0.337 282 F C -0.317 174.715 175.800 -1.281 0.000 1.105 282 F CA -0.769 56.747 58.000 -0.807 0.000 1.049 282 F CB 0.919 39.742 39.000 -0.294 0.000 1.139 282 F HN 0.487 nan 8.300 nan 0.000 0.479 283 Y N 2.195 121.630 120.300 -1.442 0.000 2.429 283 Y HA 0.610 5.160 4.550 -0.000 0.000 0.342 283 Y C -1.005 174.211 175.900 -1.140 0.000 1.004 283 Y CA -1.101 56.407 58.100 -0.987 0.000 1.075 283 Y CB 1.533 39.560 38.460 -0.720 0.000 1.214 283 Y HN 0.324 nan 8.280 nan 0.000 0.455 284 F N 0.416 120.311 119.950 -0.091 0.000 2.539 284 F HA 0.441 4.968 4.527 -0.000 0.000 0.328 284 F C 0.867 176.616 175.800 -0.084 0.000 1.148 284 F CA -1.033 56.940 58.000 -0.045 0.000 0.940 284 F CB 1.927 40.881 39.000 -0.076 0.000 1.194 284 F HN 0.719 nan 8.300 nan 0.000 0.438 285 G N 0.890 109.748 108.800 0.097 0.000 2.623 285 G HA2 0.197 4.157 3.960 0.000 0.000 0.214 285 G HA3 0.197 4.157 3.960 0.000 0.000 0.214 285 G C -0.200 174.724 174.900 0.041 0.000 1.138 285 G CA 0.675 45.798 45.100 0.037 0.000 0.794 285 G HN 0.655 nan 8.290 nan 0.000 0.535 286 D N -3.035 117.410 120.400 0.076 0.000 2.970 286 D HA 0.047 4.687 4.640 0.000 0.000 0.344 286 D C 1.023 177.303 176.300 -0.032 0.000 1.365 286 D CA -0.467 53.550 54.000 0.028 0.000 0.910 286 D CB -0.272 40.590 40.800 0.103 0.000 1.445 286 D HN -0.061 nan 8.370 nan 0.000 0.532 287 Q N -0.571 119.118 119.800 -0.186 0.000 2.482 287 Q HA 0.000 4.340 4.340 0.000 0.000 0.209 287 Q C -0.494 175.251 176.000 -0.426 0.000 0.961 287 Q CA 0.444 56.037 55.803 -0.350 0.000 0.945 287 Q CB -0.551 27.926 28.738 -0.435 0.000 1.012 287 Q HN 0.541 nan 8.270 nan 0.000 0.515 288 Y N 2.146 122.468 120.300 0.036 0.000 2.326 288 Y HA 0.398 4.948 4.550 0.000 0.000 0.337 288 Y C -1.939 174.023 175.900 0.104 0.000 1.023 288 Y CA -2.766 55.368 58.100 0.056 0.000 1.143 288 Y CB 0.820 39.312 38.460 0.054 0.000 1.183 288 Y HN 0.043 nan 8.280 nan 0.000 0.485 289 P HA 0.147 nan 4.420 nan 0.000 0.264 289 P C -0.817 176.630 177.300 0.244 0.000 1.183 289 P CA 0.392 63.661 63.100 0.281 0.000 0.763 289 P CB 0.680 32.592 31.700 0.353 0.000 0.807 290 A N 2.351 125.317 122.820 0.244 0.000 2.609 290 A HA 0.611 4.931 4.320 0.000 0.000 0.291 290 A C -1.403 176.345 177.584 0.274 0.000 1.096 290 A CA -0.533 51.655 52.037 0.251 0.000 0.684 290 A CB 1.150 20.330 19.000 0.301 0.000 1.282 290 A HN 0.257 nan 8.150 nan 0.000 0.412 291 V N 1.141 121.185 119.914 0.217 0.000 2.370 291 V HA 0.429 4.549 4.120 0.000 0.000 0.283 291 V C -1.073 175.164 176.094 0.238 0.000 1.023 291 V CA -0.280 62.142 62.300 0.203 0.000 0.857 291 V CB 1.052 32.945 31.823 0.118 0.000 0.985 291 V HN 0.769 nan 8.190 nan 0.000 0.443 292 Y N 3.224 123.625 120.300 0.167 0.000 2.352 292 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 292 Y C 0.291 176.370 175.900 0.297 0.000 0.992 292 Y CA -0.205 57.968 58.100 0.122 0.000 1.100 292 Y CB 1.918 40.310 38.460 -0.113 0.000 1.192 292 Y HN 0.618 nan 8.280 nan 0.000 0.458 293 T N 7.593 122.087 114.554 -0.100 0.000 2.792 293 T HA 0.516 4.866 4.350 0.000 0.000 0.280 293 T C -0.600 174.116 174.700 0.026 0.000 0.990 293 T CA -0.472 61.686 62.100 0.097 0.000 0.960 293 T CB 0.403 69.278 68.868 0.011 0.000 0.939 293 T HN 0.462 nan 8.240 nan 0.000 0.439 294 I N 4.052 124.758 120.570 0.227 0.000 2.339 294 I HA 0.349 4.519 4.170 0.000 0.000 0.290 294 I C 0.166 176.395 176.117 0.186 0.000 0.994 294 I CA -0.665 60.711 61.300 0.127 0.000 1.191 294 I CB 1.192 39.169 38.000 -0.040 0.000 1.343 294 I HN 0.557 nan 8.210 nan 0.000 0.458 295 N N 4.673 123.439 118.700 0.111 0.000 2.466 295 N HA 0.380 5.120 4.740 0.000 0.000 0.294 295 N C -0.663 174.916 175.510 0.114 0.000 1.129 295 N CA -0.750 52.368 53.050 0.112 0.000 0.931 295 N CB 0.797 39.317 38.487 0.056 0.000 1.193 295 N HN 0.534 nan 8.380 nan 0.000 0.500 296 N N 0.036 118.809 118.700 0.122 0.000 2.771 296 N HA -0.140 4.600 4.740 0.000 0.000 0.249 296 N C -1.382 174.190 175.510 0.103 0.000 1.069 296 N CA 0.039 53.144 53.050 0.091 0.000 0.688 296 N CB -0.682 37.835 38.487 0.050 0.000 0.928 296 N HN 0.342 nan 8.380 nan 0.000 0.551 297 I N 1.207 121.890 120.570 0.189 0.000 2.304 297 I HA 0.158 4.328 4.170 0.000 0.000 0.291 297 I C 0.589 176.797 176.117 0.152 0.000 1.018 297 I CA -0.317 61.102 61.300 0.197 0.000 1.260 297 I CB 0.968 39.155 38.000 0.311 0.000 1.390 297 I HN 0.205 nan 8.210 nan 0.000 0.475 298 N N 5.665 124.374 118.700 0.014 0.000 2.422 298 N HA 0.196 4.936 4.740 0.000 0.000 0.264 298 N C 0.396 175.844 175.510 -0.102 0.000 1.063 298 N CA -0.073 52.903 53.050 -0.125 0.000 0.959 298 N CB 0.394 38.833 38.487 -0.080 0.000 1.087 298 N HN 0.590 nan 8.380 nan 0.000 0.483 299 H N 1.677 120.691 119.070 -0.094 0.000 3.771 299 H HA 0.405 4.961 4.556 -0.000 0.000 0.260 299 H C 0.946 176.180 175.328 -0.158 0.000 1.158 299 H CA -0.246 55.698 56.048 -0.173 0.000 1.170 299 H CB -0.197 29.359 29.762 -0.344 0.000 1.539 299 H HN 0.630 nan 8.280 nan 0.000 0.634 300 G N 1.265 109.935 108.800 -0.217 0.000 2.916 300 G HA2 -0.250 3.710 3.960 0.000 0.000 0.533 300 G HA3 -0.250 3.710 3.960 0.000 0.000 0.533 300 G C -0.209 174.739 174.900 0.080 0.000 1.516 300 G CA -0.101 44.961 45.100 -0.063 0.000 0.944 300 G HN 0.432 nan 8.290 nan 0.000 0.555 301 I N 1.303 121.928 120.570 0.091 0.000 2.934 301 I HA 0.661 4.831 4.170 0.000 0.000 0.315 301 I C 1.267 177.486 176.117 0.170 0.000 0.997 301 I CA 0.195 61.593 61.300 0.163 0.000 1.184 301 I CB 0.864 38.926 38.000 0.104 0.000 1.400 301 I HN 2.129 nan 8.210 nan 0.000 0.549 302 G N 2.558 111.475 108.800 0.195 0.000 2.712 302 G HA2 -0.220 3.740 3.960 0.000 0.000 0.683 302 G HA3 -0.220 3.740 3.960 0.000 0.000 0.683 302 G C -0.448 174.565 174.900 0.189 0.000 1.320 302 G CA -0.832 44.354 45.100 0.144 0.000 0.847 302 G HN 0.769 nan 8.290 nan 0.000 0.553 303 N N 1.107 119.875 118.700 0.113 0.000 2.301 303 N HA 0.075 4.815 4.740 0.000 0.000 0.267 303 N C -0.068 175.532 175.510 0.151 0.000 1.304 303 N CA 0.968 54.083 53.050 0.109 0.000 0.851 303 N CB 0.051 38.573 38.487 0.058 0.000 1.070 303 N HN 0.545 nan 8.380 nan 0.000 0.483 304 Q N 2.260 122.186 119.800 0.211 0.000 2.345 304 Q HA 0.244 4.584 4.340 0.000 0.000 0.275 304 Q C -0.838 175.229 176.000 0.113 0.000 1.063 304 Q CA -0.888 55.020 55.803 0.176 0.000 0.819 304 Q CB 2.371 31.244 28.738 0.225 0.000 1.356 304 Q HN 0.448 nan 8.270 nan 0.000 0.418 305 L N 2.407 123.645 121.223 0.025 0.000 2.361 305 L HA 0.222 4.562 4.340 0.000 0.000 0.278 305 L C -0.946 175.855 176.870 -0.115 0.000 1.113 305 L CA 0.091 54.901 54.840 -0.050 0.000 0.849 305 L CB 0.851 42.892 42.059 -0.031 0.000 1.155 305 L HN 0.358 nan 8.230 nan 0.000 0.452 306 V N 5.718 125.443 119.914 -0.315 0.000 2.394 306 V HA 0.453 4.573 4.120 0.000 0.000 0.282 306 V C -0.065 175.876 176.094 -0.255 0.000 1.031 306 V CA -0.616 61.462 62.300 -0.370 0.000 0.881 306 V CB 1.294 32.672 31.823 -0.742 0.000 0.982 306 V HN 0.802 nan 8.190 nan 0.000 0.451 307 E N 4.719 124.862 120.200 -0.094 0.000 2.288 307 E HA 0.702 5.052 4.350 0.000 0.000 0.268 307 E C -1.442 175.192 176.600 0.057 0.000 0.885 307 E CA -0.826 55.574 56.400 -0.001 0.000 0.767 307 E CB 2.854 32.555 29.700 0.000 0.000 1.220 307 E HN 0.474 nan 8.360 nan 0.000 0.427 308 L N 3.464 124.747 121.223 0.101 0.000 2.372 308 L HA 0.630 4.970 4.340 0.000 0.000 0.274 308 L C -0.842 176.091 176.870 0.105 0.000 0.988 308 L CA -0.551 54.365 54.840 0.127 0.000 0.833 308 L CB 1.384 43.524 42.059 0.135 0.000 1.236 308 L HN 0.477 nan 8.230 nan 0.000 0.410 309 I N 2.616 123.245 120.570 0.099 0.000 2.722 309 I HA 0.454 4.624 4.170 0.000 0.000 0.295 309 I C -1.036 175.142 176.117 0.102 0.000 1.161 309 I CA -0.714 60.639 61.300 0.088 0.000 1.032 309 I CB 2.558 40.594 38.000 0.060 0.000 1.244 309 I HN 0.187 nan 8.210 nan 0.000 0.421 310 V N 5.721 125.704 119.914 0.116 0.000 2.461 310 V HA 0.269 4.389 4.120 0.000 0.000 0.275 310 V C 0.980 177.133 176.094 0.098 0.000 1.047 310 V CA 0.532 62.919 62.300 0.145 0.000 0.955 310 V CB 1.066 32.988 31.823 0.165 0.000 0.988 310 V HN 0.921 nan 8.190 nan 0.000 0.471 311 T N 0.649 115.265 114.554 0.104 0.000 3.058 311 T HA 0.288 4.638 4.350 0.000 0.000 0.278 311 T C 0.796 175.541 174.700 0.074 0.000 0.974 311 T CA 0.547 62.687 62.100 0.066 0.000 0.893 311 T CB 0.538 69.433 68.868 0.045 0.000 1.138 311 T HN 0.648 nan 8.240 nan 0.000 0.529 312 A N 1.175 124.081 122.820 0.143 0.000 2.564 312 A HA 0.495 4.815 4.320 0.000 0.000 0.279 312 A C 0.245 177.862 177.584 0.054 0.000 1.232 312 A CA -0.331 51.804 52.037 0.164 0.000 0.950 312 A CB -0.390 18.776 19.000 0.276 0.000 1.138 312 A HN 0.519 nan 8.150 nan 0.000 0.526 313 D N 0.937 121.209 120.400 -0.212 0.000 2.443 313 D HA 0.197 4.837 4.640 0.000 0.000 0.239 313 D C 0.227 176.307 176.300 -0.366 0.000 1.136 313 D CA 0.929 54.552 54.000 -0.629 0.000 0.879 313 D CB 0.712 41.193 40.800 -0.532 0.000 1.195 313 D HN 0.326 nan 8.370 nan 0.000 0.443 314 D N 1.792 121.926 120.400 -0.443 0.000 2.602 314 D HA 0.184 4.824 4.640 0.000 0.000 0.265 314 D C 1.028 177.200 176.300 -0.212 0.000 1.454 314 D CA 0.093 53.960 54.000 -0.222 0.000 0.795 314 D CB -0.056 40.680 40.800 -0.108 0.000 1.140 314 D HN 0.649 nan 8.370 nan 0.000 0.486 315 G N 0.488 109.114 108.800 -0.290 0.000 2.141 315 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 315 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 315 G C 0.933 175.735 174.900 -0.164 0.000 0.982 315 G CA 0.822 45.807 45.100 -0.192 0.000 0.662 315 G HN 0.769 nan 8.290 nan 0.000 0.527 316 T N -3.093 111.326 114.554 -0.225 0.000 3.044 316 T HA 0.493 4.843 4.350 0.000 0.000 0.260 316 T C 0.625 175.363 174.700 0.064 0.000 1.019 316 T CA 0.600 62.665 62.100 -0.058 0.000 0.921 316 T CB 0.165 69.065 68.868 0.054 0.000 1.053 316 T HN 1.412 nan 8.240 nan 0.000 0.533 317 W N 0.184 121.465 121.300 -0.031 0.000 3.059 317 W HA 0.678 5.338 4.660 -0.000 0.000 0.329 317 W C -2.241 174.231 176.519 -0.077 0.000 1.246 317 W CA -0.974 56.329 57.345 -0.070 0.000 1.190 317 W CB 0.508 29.925 29.460 -0.071 0.000 1.423 317 W HN -0.223 nan 8.180 nan 0.000 0.571 318 D N 0.691 121.226 120.400 0.224 0.000 2.419 318 D HA 0.585 5.225 4.640 0.000 0.000 0.234 318 D C -0.809 175.557 176.300 0.109 0.000 1.014 318 D CA -0.441 53.632 54.000 0.120 0.000 0.919 318 D CB 2.275 43.028 40.800 -0.079 0.000 1.366 318 D HN 0.546 nan 8.370 nan 0.000 0.490 319 A N 1.115 124.013 122.820 0.130 0.000 2.304 319 A HA 0.548 4.868 4.320 0.000 0.000 0.323 319 A C -1.323 176.305 177.584 0.074 0.000 1.195 319 A CA -0.557 51.500 52.037 0.033 0.000 0.826 319 A CB 0.447 19.540 19.000 0.155 0.000 1.184 319 A HN 0.346 nan 8.150 nan 0.000 0.496 320 Y N 2.043 122.267 120.300 -0.127 0.000 2.341 320 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 320 Y C -0.049 175.859 175.900 0.013 0.000 1.014 320 Y CA -1.442 56.625 58.100 -0.056 0.000 1.111 320 Y CB 1.393 39.769 38.460 -0.140 0.000 1.194 320 Y HN 0.478 nan 8.280 nan 0.000 0.462 321 L N 3.144 124.486 121.223 0.199 0.000 2.385 321 L HA 0.398 4.738 4.340 0.000 0.000 0.273 321 L C 0.295 176.992 176.870 -0.290 0.000 0.990 321 L CA -0.587 54.175 54.840 -0.129 0.000 0.821 321 L CB 2.211 44.201 42.059 -0.114 0.000 1.279 321 L HN 0.465 nan 8.230 nan 0.000 0.412 322 D N 1.674 121.546 120.400 -0.879 0.000 2.652 322 D HA 0.047 4.687 4.640 0.000 0.000 0.261 322 D C -0.601 175.443 176.300 -0.427 0.000 1.024 322 D CA 1.181 54.556 54.000 -1.041 0.000 0.958 322 D CB 0.675 40.433 40.800 -1.737 0.000 1.113 322 D HN 0.438 nan 8.370 nan 0.000 0.471 323 Y N -1.396 118.680 120.300 -0.373 0.000 2.677 323 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 323 Y C -1.980 173.807 175.900 -0.189 0.000 1.196 323 Y CA -1.649 56.307 58.100 -0.239 0.000 1.059 323 Y CB 0.528 38.865 38.460 -0.205 0.000 1.315 323 Y HN -0.129 nan 8.280 nan 0.000 0.455 324 L N 1.942 123.254 121.223 0.148 0.000 2.341 324 L HA 0.646 4.986 4.340 0.000 0.000 0.278 324 L C -0.976 176.006 176.870 0.187 0.000 1.005 324 L CA -0.381 54.539 54.840 0.133 0.000 0.818 324 L CB 1.949 44.092 42.059 0.140 0.000 1.259 324 L HN 0.804 nan 8.230 nan 0.000 0.418 325 E N 5.300 125.623 120.200 0.204 0.000 2.166 325 E HA 0.490 4.840 4.350 0.000 0.000 0.275 325 E C -1.135 175.471 176.600 0.009 0.000 0.941 325 E CA -0.495 55.957 56.400 0.086 0.000 0.784 325 E CB 1.959 31.721 29.700 0.103 0.000 1.115 325 E HN 0.534 nan 8.360 nan 0.000 0.399 326 I N 3.785 124.280 120.570 -0.125 0.000 2.362 326 I HA 0.389 4.559 4.170 0.000 0.000 0.289 326 I C 0.248 176.238 176.117 -0.212 0.000 0.994 326 I CA -0.487 60.611 61.300 -0.337 0.000 1.158 326 I CB 1.093 38.812 38.000 -0.468 0.000 1.315 326 I HN 0.315 nan 8.210 nan 0.000 0.451 327 R N 0.000 120.383 120.500 -0.194 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 327 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535