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 3hxj_1_A DATA FIRST_RESID 12 DATA SEQUENCE KWEFLIGNSI DSSPILAKNG TIYLGSSNKN LYAINTDGSV KWFFKSGEII DATA SEQUENCE ECRPSIGKDG TIYFGSDKVY AINPDGTEKW RFDTXXXXXS DFTIFEDILY DATA SEQUENCE VTSXDGHLYA INTDGTEKWR FKTKKAIYAT PIVSEDGTIY VGSNDNYLYA DATA SEQUENCE INPDGTEKWR FKTNDAITSA ASIGKDGTIY FGSDKVYAIN PDGTEKWNFY DATA SEQUENCE AGYWTVTRPA ISEDGTIYVT SLDGHLYAIN PDGTEKWRFK TGKRIESSPV DATA SEQUENCE IGNTDTIYFG SYDGHLYAIN PDGTEKWNFE TGSWIIATPV IDENGTIYFG DATA SEQUENCE TRNGKFYALF N 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.503 176.600 -0.162 0.000 0.988 12 K CA 0.000 56.129 56.287 -0.263 0.000 0.838 12 K CB 0.000 32.329 32.500 -0.285 0.000 1.064 13 W N 1.577 122.779 121.300 -0.164 0.000 5.538 13 W HA -0.228 4.432 4.660 0.001 0.000 0.377 13 W C 0.563 176.773 176.519 -0.515 0.000 1.406 13 W CA 0.549 57.599 57.345 -0.493 0.000 0.940 13 W CB -1.894 27.315 29.460 -0.419 0.000 2.536 13 W HN 0.731 nan 8.180 nan 0.000 1.504 14 E N 0.237 120.366 120.200 -0.118 0.000 2.160 14 E HA -0.209 4.141 4.350 0.000 0.000 0.195 14 E C 1.744 178.332 176.600 -0.019 0.000 0.991 14 E CA 1.747 58.124 56.400 -0.038 0.000 0.810 14 E CB -0.512 29.204 29.700 0.028 0.000 0.742 14 E HN 0.642 nan 8.360 nan 0.000 0.466 15 F N -0.389 119.613 119.950 0.086 0.000 2.604 15 F HA 0.103 4.630 4.527 0.000 0.000 0.298 15 F C 1.803 177.651 175.800 0.081 0.000 1.131 15 F CA 0.233 58.276 58.000 0.073 0.000 1.457 15 F CB -0.062 38.982 39.000 0.073 0.000 1.095 15 F HN -0.048 nan 8.300 nan 0.000 0.574 16 L N -0.202 120.745 121.223 -0.460 0.000 2.600 16 L HA 0.452 4.792 4.340 0.000 0.000 0.213 16 L C 0.132 176.907 176.870 -0.158 0.000 1.045 16 L CA 0.384 55.057 54.840 -0.278 0.000 0.863 16 L CB 0.359 42.134 42.059 -0.472 0.000 1.189 16 L HN -0.105 nan 8.230 nan 0.000 0.484 17 I N 0.884 121.363 120.570 -0.152 0.000 2.404 17 I HA 0.457 4.628 4.170 0.000 0.000 0.293 17 I C 0.679 176.769 176.117 -0.046 0.000 0.992 17 I CA -0.527 60.725 61.300 -0.080 0.000 1.149 17 I CB 0.685 38.652 38.000 -0.055 0.000 1.315 17 I HN 0.139 nan 8.210 nan 0.000 0.446 18 G N 5.590 114.370 108.800 -0.033 0.000 2.572 18 G HA2 0.389 4.349 3.960 0.000 0.000 0.261 18 G HA3 0.389 4.349 3.960 0.000 0.000 0.261 18 G C -0.276 174.613 174.900 -0.019 0.000 1.197 18 G CA -0.402 44.686 45.100 -0.020 0.000 0.870 18 G HN 0.685 nan 8.290 nan 0.000 0.548 19 N N -1.050 117.642 118.700 -0.014 0.000 2.416 19 N HA 0.520 5.261 4.740 0.000 0.000 0.276 19 N C -1.427 174.076 175.510 -0.011 0.000 1.261 19 N CA -0.557 52.484 53.050 -0.014 0.000 0.790 19 N CB 2.245 40.723 38.487 -0.015 0.000 1.554 19 N HN 0.448 nan 8.380 nan 0.000 0.481 20 S N 0.982 116.676 115.700 -0.011 0.000 2.557 20 S HA 0.523 4.994 4.470 0.000 0.000 0.291 20 S C -0.449 174.150 174.600 -0.001 0.000 1.116 20 S CA -0.855 57.343 58.200 -0.004 0.000 0.992 20 S CB 0.391 63.590 63.200 -0.001 0.000 1.028 20 S HN 0.443 nan 8.310 nan 0.000 0.484 21 I N 1.781 122.354 120.570 0.006 0.000 2.519 21 I HA 0.493 4.663 4.170 0.000 0.000 0.287 21 I C -0.064 176.068 176.117 0.025 0.000 1.047 21 I CA -0.325 60.981 61.300 0.011 0.000 1.381 21 I CB 0.115 38.123 38.000 0.014 0.000 1.417 21 I HN 0.479 nan 8.210 nan 0.000 0.540 22 D N 4.267 124.685 120.400 0.030 0.000 2.400 22 D HA 0.075 4.716 4.640 0.000 0.000 0.238 22 D C -0.011 176.325 176.300 0.060 0.000 1.157 22 D CA 0.215 54.244 54.000 0.047 0.000 0.889 22 D CB 0.670 41.501 40.800 0.052 0.000 1.199 22 D HN 0.546 nan 8.370 nan 0.000 0.436 23 S N 0.763 116.503 115.700 0.067 0.000 2.499 23 S HA 0.298 4.768 4.470 0.000 0.000 0.275 23 S C -0.003 174.635 174.600 0.064 0.000 1.257 23 S CA -0.584 57.655 58.200 0.065 0.000 1.050 23 S CB 0.657 63.895 63.200 0.063 0.000 0.937 23 S HN 0.254 nan 8.310 nan 0.000 0.490 24 S N 4.473 120.215 115.700 0.069 0.000 2.537 24 S HA 0.555 5.025 4.470 0.000 0.000 0.301 24 S C -2.375 172.248 174.600 0.038 0.000 1.092 24 S CA -1.236 57.001 58.200 0.061 0.000 1.048 24 S CB 1.133 64.398 63.200 0.108 0.000 1.053 24 S HN 0.548 nan 8.310 nan 0.000 0.501 25 P HA 0.273 nan 4.420 nan 0.000 0.271 25 P C -0.845 176.464 177.300 0.015 0.000 1.216 25 P CA -0.294 62.815 63.100 0.016 0.000 0.771 25 P CB 0.215 31.904 31.700 -0.019 0.000 0.864 26 I N -0.067 120.545 120.570 0.070 0.000 2.474 26 I HA 0.402 4.572 4.170 0.000 0.000 0.294 26 I C -0.682 175.501 176.117 0.109 0.000 1.005 26 I CA -1.643 59.698 61.300 0.068 0.000 1.113 26 I CB 1.430 39.479 38.000 0.081 0.000 1.289 26 I HN -0.035 nan 8.210 nan 0.000 0.436 27 L N 5.855 127.121 121.223 0.072 0.000 2.369 27 L HA 0.484 4.824 4.340 0.000 0.000 0.279 27 L C 0.802 177.750 176.870 0.130 0.000 1.108 27 L CA 0.474 55.371 54.840 0.095 0.000 0.852 27 L CB 0.709 42.804 42.059 0.060 0.000 1.169 27 L HN 0.815 nan 8.230 nan 0.000 0.452 28 A N 4.015 126.956 122.820 0.202 0.000 2.351 28 A HA 0.286 4.606 4.320 0.000 0.000 0.257 28 A C 1.252 178.925 177.584 0.148 0.000 1.087 28 A CA -0.339 51.822 52.037 0.207 0.000 0.798 28 A CB 0.300 19.537 19.000 0.395 0.000 1.033 28 A HN 0.840 nan 8.150 nan 0.000 0.488 29 K N 0.893 121.364 120.400 0.119 0.000 2.147 29 K HA -0.154 4.166 4.320 0.000 0.000 0.205 29 K C 1.071 177.745 176.600 0.123 0.000 1.049 29 K CA 1.553 57.904 56.287 0.106 0.000 0.936 29 K CB -0.152 32.400 32.500 0.086 0.000 0.722 29 K HN 0.857 nan 8.250 nan 0.000 0.446 30 N N 0.322 119.104 118.700 0.137 0.000 2.575 30 N HA -0.057 4.683 4.740 0.000 0.000 0.192 30 N C 0.974 176.556 175.510 0.119 0.000 1.200 30 N CA 1.176 54.303 53.050 0.129 0.000 0.897 30 N CB 0.246 38.817 38.487 0.139 0.000 0.990 30 N HN 0.309 nan 8.380 nan 0.000 0.449 31 G N -1.426 107.448 108.800 0.123 0.000 2.195 31 G HA2 -0.265 3.696 3.960 0.000 0.000 0.246 31 G HA3 -0.265 3.696 3.960 0.000 0.000 0.246 31 G C 0.127 175.084 174.900 0.095 0.000 0.984 31 G CA 0.468 45.633 45.100 0.109 0.000 0.633 31 G HN 0.523 nan 8.290 nan 0.000 0.525 32 T N 0.720 115.336 114.554 0.103 0.000 2.849 32 T HA 0.652 5.002 4.350 0.000 0.000 0.284 32 T C 0.390 175.123 174.700 0.054 0.000 1.004 32 T CA 0.109 62.231 62.100 0.036 0.000 1.021 32 T CB 1.829 70.673 68.868 -0.040 0.000 1.013 32 T HN 0.312 nan 8.240 nan 0.000 0.527 33 I N 1.882 122.427 120.570 -0.042 0.000 2.448 33 I HA 0.282 4.452 4.170 0.000 0.000 0.281 33 I C -1.106 174.980 176.117 -0.051 0.000 1.027 33 I CA -0.810 60.501 61.300 0.019 0.000 1.111 33 I CB 0.970 38.976 38.000 0.010 0.000 1.236 33 I HN 0.570 nan 8.210 nan 0.000 0.452 34 Y N 5.433 125.754 120.300 0.036 0.000 2.304 34 Y HA 0.240 4.790 4.550 0.001 0.000 0.328 34 Y C 1.226 177.139 175.900 0.022 0.000 1.123 34 Y CA -0.334 57.790 58.100 0.041 0.000 1.218 34 Y CB 1.154 39.640 38.460 0.044 0.000 1.207 34 Y HN 0.507 nan 8.280 nan 0.000 0.495 35 L N 2.109 123.414 121.223 0.137 0.000 2.042 35 L HA -0.198 4.143 4.340 0.000 0.000 0.210 35 L C 2.040 178.953 176.870 0.073 0.000 1.076 35 L CA 1.831 56.704 54.840 0.055 0.000 0.749 35 L CB -0.671 41.385 42.059 -0.006 0.000 0.893 35 L HN 1.117 nan 8.230 nan 0.000 0.432 36 G N -1.606 107.263 108.800 0.114 0.000 4.165 36 G HA2 -0.350 3.610 3.960 0.000 0.000 0.211 36 G HA3 -0.350 3.610 3.960 0.000 0.000 0.211 36 G C 1.092 176.029 174.900 0.062 0.000 1.469 36 G CA 0.314 45.465 45.100 0.084 0.000 0.964 36 G HN 0.202 nan 8.290 nan 0.000 0.613 37 S N 1.640 117.369 115.700 0.048 0.000 2.547 37 S HA 0.287 4.757 4.470 0.000 0.000 0.235 37 S C 1.732 176.346 174.600 0.023 0.000 0.980 37 S CA 1.689 59.915 58.200 0.043 0.000 0.941 37 S CB -0.410 62.823 63.200 0.055 0.000 0.763 37 S HN 1.539 nan 8.310 nan 0.000 0.532 38 S N 1.610 117.326 115.700 0.027 0.000 4.112 38 S HA -0.257 4.213 4.470 0.000 0.000 0.602 38 S C 0.825 175.387 174.600 -0.064 0.000 1.939 38 S CA 1.489 59.699 58.200 0.017 0.000 4.230 38 S CB -1.051 62.160 63.200 0.019 0.000 0.245 38 S HN 0.854 nan 8.310 nan 0.000 0.530 39 N N 1.721 120.313 118.700 -0.180 0.000 2.204 39 N HA 0.138 4.878 4.740 0.000 0.000 0.219 39 N C 0.958 176.306 175.510 -0.271 0.000 1.151 39 N CA 0.285 53.076 53.050 -0.432 0.000 0.867 39 N CB 0.222 37.916 38.487 -1.322 0.000 1.043 39 N HN 0.588 nan 8.380 nan 0.000 0.516 40 K N 1.903 122.261 120.400 -0.070 0.000 2.059 40 K HA -0.138 4.183 4.320 0.000 0.000 0.212 40 K C 0.630 177.354 176.600 0.206 0.000 1.050 40 K CA 1.687 58.012 56.287 0.064 0.000 0.927 40 K CB -0.102 32.439 32.500 0.069 0.000 0.714 40 K HN 0.362 nan 8.250 nan 0.000 0.447 41 N N -0.416 118.375 118.700 0.152 0.000 2.280 41 N HA 0.096 4.836 4.740 0.000 0.000 0.192 41 N C 1.195 176.833 175.510 0.214 0.000 1.109 41 N CA -0.207 52.955 53.050 0.186 0.000 0.855 41 N CB 0.433 38.930 38.487 0.016 0.000 0.974 41 N HN 0.125 nan 8.380 nan 0.000 0.482 42 L N -0.683 120.603 121.223 0.105 0.000 2.362 42 L HA 0.252 4.592 4.340 0.000 0.000 0.204 42 L C -0.107 176.604 176.870 -0.264 0.000 1.060 42 L CA 0.243 55.183 54.840 0.166 0.000 0.827 42 L CB 0.115 42.369 42.059 0.326 0.000 1.027 42 L HN 0.161 nan 8.230 nan 0.000 0.474 43 Y N -2.337 117.418 120.300 -0.909 0.000 2.818 43 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 43 Y C -1.503 173.834 175.900 -0.939 0.000 1.283 43 Y CA -1.569 55.633 58.100 -1.496 0.000 1.075 43 Y CB 0.687 38.444 38.460 -1.171 0.000 1.370 43 Y HN -0.191 nan 8.280 nan 0.000 0.448 44 A N 1.194 123.825 122.820 -0.315 0.000 2.498 44 A HA 0.741 5.061 4.320 0.000 0.000 0.298 44 A C -1.928 175.706 177.584 0.083 0.000 1.075 44 A CA -0.791 51.263 52.037 0.028 0.000 0.714 44 A CB 1.602 20.720 19.000 0.195 0.000 1.299 44 A HN 1.103 nan 8.150 nan 0.000 0.407 45 I N 1.875 122.507 120.570 0.104 0.000 2.312 45 I HA 0.253 4.423 4.170 0.000 0.000 0.290 45 I C -0.203 175.927 176.117 0.021 0.000 1.008 45 I CA -0.466 60.862 61.300 0.047 0.000 1.226 45 I CB 0.431 38.490 38.000 0.098 0.000 1.371 45 I HN 0.828 nan 8.210 nan 0.000 0.468 46 N N 4.130 122.819 118.700 -0.018 0.000 2.415 46 N HA -0.028 4.713 4.740 0.000 0.000 0.248 46 N C 1.206 176.718 175.510 0.004 0.000 1.271 46 N CA 0.155 53.202 53.050 -0.005 0.000 0.913 46 N CB 0.854 39.327 38.487 -0.024 0.000 1.129 46 N HN 0.622 nan 8.380 nan 0.000 0.444 47 T N 0.405 114.966 114.554 0.011 0.000 2.720 47 T HA -0.193 4.157 4.350 0.000 0.000 0.268 47 T C 1.122 175.827 174.700 0.008 0.000 1.037 47 T CA 1.956 64.065 62.100 0.013 0.000 1.144 47 T CB -0.460 68.416 68.868 0.014 0.000 0.864 47 T HN 0.719 nan 8.240 nan 0.000 0.444 48 D N -0.377 120.023 120.400 0.000 0.000 2.378 48 D HA 0.182 4.822 4.640 0.000 0.000 0.227 48 D C 1.562 177.857 176.300 -0.008 0.000 1.012 48 D CA 1.070 55.068 54.000 -0.003 0.000 0.905 48 D CB -0.865 39.930 40.800 -0.007 0.000 0.895 48 D HN 0.645 nan 8.370 nan 0.000 0.532 49 G N -0.716 108.077 108.800 -0.011 0.000 2.234 49 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 49 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 49 G C 0.553 175.414 174.900 -0.065 0.000 0.997 49 G CA 0.163 45.252 45.100 -0.017 0.000 0.623 49 G HN 0.454 nan 8.290 nan 0.000 0.514 50 S N -0.474 115.179 115.700 -0.079 0.000 2.572 50 S HA 0.414 4.884 4.470 0.000 0.000 0.267 50 S C 0.577 175.034 174.600 -0.238 0.000 1.361 50 S CA 0.368 58.487 58.200 -0.136 0.000 1.009 50 S CB 1.708 64.853 63.200 -0.091 0.000 0.888 50 S HN 0.880 nan 8.310 nan 0.000 0.553 51 V N 2.075 121.752 119.914 -0.395 0.000 2.435 51 V HA 0.438 4.558 4.120 0.000 0.000 0.290 51 V C -0.069 175.714 176.094 -0.518 0.000 1.030 51 V CA -0.680 61.219 62.300 -0.668 0.000 0.881 51 V CB 1.550 32.573 31.823 -1.334 0.000 0.983 51 V HN 0.704 nan 8.190 nan 0.000 0.445 52 K N 4.517 124.657 120.400 -0.433 0.000 2.414 52 K HA 0.341 4.662 4.320 0.000 0.000 0.251 52 K C -1.242 175.182 176.600 -0.295 0.000 1.037 52 K CA -0.339 55.823 56.287 -0.208 0.000 0.980 52 K CB 0.326 32.820 32.500 -0.011 0.000 1.280 52 K HN 0.548 nan 8.250 nan 0.000 0.451 53 W N 4.443 125.693 121.300 -0.084 0.000 2.238 53 W HA 0.195 4.855 4.660 0.000 0.000 0.321 53 W C -0.145 176.507 176.519 0.221 0.000 1.293 53 W CA -0.778 56.582 57.345 0.025 0.000 1.204 53 W CB 0.439 29.947 29.460 0.081 0.000 1.167 53 W HN 0.427 nan 8.180 nan 0.000 0.553 54 F N 4.241 124.440 119.950 0.416 0.000 2.833 54 F HA 0.298 4.825 4.527 0.000 0.000 0.327 54 F C -0.557 175.071 175.800 -0.287 0.000 1.184 54 F CA -1.101 56.913 58.000 0.024 0.000 1.328 54 F CB -1.568 37.356 39.000 -0.126 0.000 1.440 54 F HN -0.027 nan 8.300 nan 0.000 0.569 55 F N -0.885 119.255 119.950 0.317 0.000 2.613 55 F HA 0.424 4.951 4.527 0.000 0.000 0.314 55 F C 0.340 176.210 175.800 0.117 0.000 1.075 55 F CA -1.760 56.343 58.000 0.171 0.000 0.945 55 F CB 1.399 40.448 39.000 0.081 0.000 1.310 55 F HN -0.253 nan 8.300 nan 0.000 0.467 56 K N 0.726 121.283 120.400 0.262 0.000 2.489 56 K HA 0.066 4.387 4.320 0.000 0.000 0.278 56 K C 1.020 177.694 176.600 0.123 0.000 1.000 56 K CA 0.219 56.599 56.287 0.156 0.000 1.012 56 K CB 0.423 32.994 32.500 0.117 0.000 0.903 56 K HN 0.677 nan 8.250 nan 0.000 0.485 57 S N 2.034 117.790 115.700 0.093 0.000 2.406 57 S HA -0.226 4.244 4.470 0.000 0.000 0.242 57 S C 1.602 176.218 174.600 0.028 0.000 1.079 57 S CA 1.906 60.144 58.200 0.064 0.000 1.133 57 S CB -0.336 62.893 63.200 0.049 0.000 1.005 57 S HN 0.920 nan 8.310 nan 0.000 0.443 58 G N 0.222 109.032 108.800 0.017 0.000 3.474 58 G HA2 0.280 4.240 3.960 0.000 0.000 0.269 58 G HA3 0.280 4.240 3.960 0.000 0.000 0.269 58 G C 0.395 175.268 174.900 -0.044 0.000 1.339 58 G CA -0.290 44.802 45.100 -0.013 0.000 1.258 58 G HN 0.555 nan 8.290 nan 0.000 0.560 59 E N -0.707 119.454 120.200 -0.065 0.000 2.606 59 E HA 0.163 4.513 4.350 0.000 0.000 0.224 59 E C -0.446 175.979 176.600 -0.292 0.000 0.930 59 E CA -0.268 56.044 56.400 -0.147 0.000 1.125 59 E CB 1.117 30.762 29.700 -0.092 0.000 1.123 59 E HN 0.333 nan 8.360 nan 0.000 0.522 60 I N 1.969 122.393 120.570 -0.243 0.000 2.339 60 I HA 0.295 4.466 4.170 0.000 0.000 0.290 60 I C -0.469 175.520 176.117 -0.214 0.000 0.994 60 I CA -0.255 60.839 61.300 -0.344 0.000 1.191 60 I CB 1.281 39.105 38.000 -0.293 0.000 1.343 60 I HN -0.084 nan 8.210 nan 0.000 0.458 61 I N 5.300 125.718 120.570 -0.253 0.000 2.447 61 I HA 0.291 4.461 4.170 0.000 0.000 0.287 61 I C -0.061 175.936 176.117 -0.201 0.000 1.023 61 I CA -0.693 60.499 61.300 -0.181 0.000 1.083 61 I CB 1.840 39.732 38.000 -0.180 0.000 1.245 61 I HN 0.587 nan 8.210 nan 0.000 0.434 62 E N 5.567 125.651 120.200 -0.193 0.000 2.290 62 E HA 0.237 4.588 4.350 0.000 0.000 0.277 62 E C -0.975 175.386 176.600 -0.399 0.000 1.035 62 E CA -0.444 55.723 56.400 -0.388 0.000 0.873 62 E CB 0.779 30.255 29.700 -0.374 0.000 1.029 62 E HN 0.595 nan 8.360 nan 0.000 0.419 63 C N 4.253 123.216 119.300 -0.560 0.000 2.382 63 C HA 0.497 4.957 4.460 0.000 0.000 0.363 63 C C -0.112 174.474 174.990 -0.673 0.000 1.213 63 C CA -0.849 57.758 59.018 -0.685 0.000 2.363 63 C CB 0.472 27.429 27.740 -1.306 0.000 2.397 63 C HN 0.688 nan 8.230 nan 0.000 0.573 64 R N 1.633 121.827 120.500 -0.511 0.000 2.335 64 R HA 0.340 4.680 4.340 0.000 0.000 0.302 64 R C -2.747 173.399 176.300 -0.256 0.000 1.147 64 R CA -1.684 54.194 56.100 -0.370 0.000 1.111 64 R CB 0.321 30.482 30.300 -0.232 0.000 1.122 64 R HN 0.541 nan 8.270 nan 0.000 0.557 65 P HA 0.114 nan 4.420 nan 0.000 0.270 65 P C -0.249 177.048 177.300 -0.006 0.000 1.223 65 P CA 0.203 63.174 63.100 -0.214 0.000 0.785 65 P CB 0.777 32.015 31.700 -0.769 0.000 0.923 66 S N 0.428 116.194 115.700 0.110 0.000 2.739 66 S HA 0.645 5.115 4.470 0.000 0.000 0.306 66 S C -0.182 174.526 174.600 0.179 0.000 1.115 66 S CA -0.637 57.633 58.200 0.116 0.000 0.985 66 S CB 0.827 64.075 63.200 0.081 0.000 1.133 66 S HN 0.242 nan 8.310 nan 0.000 0.541 67 I N 1.605 122.274 120.570 0.165 0.000 2.439 67 I HA 0.571 4.742 4.170 0.000 0.000 0.285 67 I C 0.632 176.826 176.117 0.128 0.000 1.021 67 I CA -0.173 61.230 61.300 0.171 0.000 1.091 67 I CB 1.020 39.139 38.000 0.200 0.000 1.242 67 I HN 0.939 nan 8.210 nan 0.000 0.439 68 G N 5.935 114.812 108.800 0.129 0.000 2.593 68 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 68 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 68 G C 0.180 175.138 174.900 0.097 0.000 1.312 68 G CA -0.071 45.095 45.100 0.111 0.000 0.896 68 G HN 0.684 nan 8.290 nan 0.000 0.574 69 K N 0.331 120.772 120.400 0.069 0.000 2.373 69 K HA 0.163 4.484 4.320 0.000 0.000 0.200 69 K C 1.476 178.098 176.600 0.037 0.000 1.054 69 K CA 0.739 57.058 56.287 0.054 0.000 1.065 69 K CB 0.478 33.003 32.500 0.042 0.000 0.886 69 K HN 0.554 nan 8.250 nan 0.000 0.546 70 D N 0.316 120.739 120.400 0.039 0.000 2.371 70 D HA -0.030 4.610 4.640 0.000 0.000 0.221 70 D C 1.192 177.511 176.300 0.031 0.000 0.986 70 D CA 0.949 54.967 54.000 0.031 0.000 0.899 70 D CB 0.072 40.891 40.800 0.031 0.000 0.902 70 D HN 0.239 nan 8.370 nan 0.000 0.530 71 G N -0.953 107.869 108.800 0.037 0.000 2.176 71 G HA2 -0.260 3.701 3.960 0.000 0.000 0.232 71 G HA3 -0.260 3.701 3.960 0.000 0.000 0.232 71 G C 0.435 175.365 174.900 0.051 0.000 0.986 71 G CA 0.091 45.211 45.100 0.033 0.000 0.643 71 G HN 0.439 nan 8.290 nan 0.000 0.522 72 T N 1.625 116.219 114.554 0.067 0.000 2.933 72 T HA 0.364 4.714 4.350 0.000 0.000 0.306 72 T C 1.004 175.766 174.700 0.104 0.000 1.045 72 T CA 0.533 62.690 62.100 0.094 0.000 1.143 72 T CB 0.783 69.713 68.868 0.104 0.000 1.003 72 T HN 0.352 nan 8.240 nan 0.000 0.540 73 I N 2.834 123.479 120.570 0.124 0.000 2.396 73 I HA 0.236 4.406 4.170 0.000 0.000 0.292 73 I C 0.034 176.165 176.117 0.024 0.000 0.999 73 I CA -0.916 60.397 61.300 0.023 0.000 1.310 73 I CB 0.675 38.640 38.000 -0.059 0.000 1.404 73 I HN 0.572 nan 8.210 nan 0.000 0.496 74 Y N 6.358 126.529 120.300 -0.214 0.000 2.335 74 Y HA 0.274 4.824 4.550 0.000 0.000 0.331 74 Y C -0.774 174.892 175.900 -0.389 0.000 1.094 74 Y CA -0.444 57.565 58.100 -0.153 0.000 1.253 74 Y CB 0.473 38.851 38.460 -0.136 0.000 1.203 74 Y HN 0.369 nan 8.280 nan 0.000 0.508 75 F N 5.423 124.940 119.950 -0.722 0.000 2.679 75 F HA 0.447 4.974 4.527 0.000 0.000 0.354 75 F C 0.627 175.988 175.800 -0.733 0.000 1.423 75 F CA -0.371 57.270 58.000 -0.598 0.000 1.141 75 F CB 0.456 39.286 39.000 -0.283 0.000 1.168 75 F HN 0.687 nan 8.300 nan 0.000 0.530 76 G N -0.509 107.542 108.800 -1.249 0.000 2.938 76 G HA2 0.306 4.266 3.960 0.000 0.000 0.258 76 G HA3 0.306 4.266 3.960 0.000 0.000 0.258 76 G C 0.623 175.450 174.900 -0.122 0.000 1.356 76 G CA -0.436 44.352 45.100 -0.519 0.000 1.052 76 G HN 0.100 nan 8.290 nan 0.000 0.550 77 S N -0.277 115.481 115.700 0.096 0.000 2.453 77 S HA 0.024 4.495 4.470 0.000 0.000 0.231 77 S C 0.402 175.107 174.600 0.174 0.000 1.005 77 S CA 0.367 58.637 58.200 0.117 0.000 0.949 77 S CB -0.123 63.153 63.200 0.127 0.000 0.774 77 S HN 0.507 nan 8.310 nan 0.000 0.510 78 D N 2.555 123.145 120.400 0.316 0.000 2.424 78 D HA 0.242 4.882 4.640 0.000 0.000 0.244 78 D C 0.048 176.395 176.300 0.078 0.000 1.134 78 D CA 0.572 54.736 54.000 0.273 0.000 0.881 78 D CB 0.493 41.536 40.800 0.406 0.000 1.191 78 D HN -0.062 nan 8.370 nan 0.000 0.445 79 K N 1.277 121.685 120.400 0.013 0.000 2.324 79 K HA 0.549 4.869 4.320 0.000 0.000 0.253 79 K C -0.999 175.445 176.600 -0.260 0.000 0.932 79 K CA -0.920 55.245 56.287 -0.204 0.000 0.799 79 K CB 2.222 34.620 32.500 -0.170 0.000 1.154 79 K HN 0.091 nan 8.250 nan 0.000 0.425 80 V N 3.606 123.179 119.914 -0.570 0.000 2.487 80 V HA 0.435 4.555 4.120 0.000 0.000 0.298 80 V C -1.204 174.516 176.094 -0.622 0.000 1.028 80 V CA -0.887 61.123 62.300 -0.483 0.000 0.860 80 V CB 0.918 32.322 31.823 -0.698 0.000 0.991 80 V HN 0.562 nan 8.190 nan 0.000 0.427 81 Y N 2.106 122.291 120.300 -0.193 0.000 2.429 81 Y HA 0.755 5.305 4.550 0.000 0.000 0.342 81 Y C 0.370 175.957 175.900 -0.523 0.000 1.004 81 Y CA -0.812 57.084 58.100 -0.341 0.000 1.075 81 Y CB 2.093 40.337 38.460 -0.359 0.000 1.214 81 Y HN 0.678 nan 8.280 nan 0.000 0.455 82 A N 4.510 127.028 122.820 -0.503 0.000 2.258 82 A HA 0.710 5.030 4.320 0.000 0.000 0.316 82 A C -1.065 175.969 177.584 -0.917 0.000 1.279 82 A CA -0.536 50.956 52.037 -0.907 0.000 0.876 82 A CB -0.047 18.561 19.000 -0.654 0.000 1.170 82 A HN 0.551 nan 8.150 nan 0.000 0.520 83 I N 2.684 122.488 120.570 -1.277 0.000 2.362 83 I HA 0.271 4.442 4.170 0.000 0.000 0.289 83 I C -0.240 175.262 176.117 -1.025 0.000 0.994 83 I CA -0.646 59.827 61.300 -1.379 0.000 1.158 83 I CB 1.367 37.985 38.000 -2.303 0.000 1.315 83 I HN 0.654 nan 8.210 nan 0.000 0.451 84 N N 8.788 127.105 118.700 -0.639 0.000 2.898 84 N HA 0.351 5.091 4.740 0.000 0.000 0.245 84 N C -2.600 172.783 175.510 -0.211 0.000 1.185 84 N CA -1.778 51.063 53.050 -0.348 0.000 0.879 84 N CB 1.021 39.370 38.487 -0.231 0.000 1.157 84 N HN 0.278 nan 8.380 nan 0.000 0.503 85 P HA 0.092 nan 4.420 nan 0.000 0.271 85 P C -0.265 177.115 177.300 0.133 0.000 1.216 85 P CA -0.187 62.981 63.100 0.113 0.000 0.776 85 P CB 1.139 33.025 31.700 0.309 0.000 0.881 86 D N 1.281 121.781 120.400 0.167 0.000 2.360 86 D HA 0.164 4.804 4.640 0.000 0.000 0.242 86 D C 1.887 178.279 176.300 0.153 0.000 1.184 86 D CA 0.129 54.208 54.000 0.132 0.000 0.930 86 D CB 0.236 41.112 40.800 0.127 0.000 1.161 86 D HN 0.400 nan 8.370 nan 0.000 0.447 87 G N -0.169 108.708 108.800 0.129 0.000 2.469 87 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 87 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 87 G C 1.382 176.391 174.900 0.181 0.000 1.136 87 G CA 1.600 46.784 45.100 0.139 0.000 0.759 87 G HN 0.660 nan 8.290 nan 0.000 0.562 88 T N -1.568 113.096 114.554 0.183 0.000 3.035 88 T HA 0.078 4.429 4.350 0.000 0.000 0.268 88 T C 1.813 176.729 174.700 0.361 0.000 1.109 88 T CA 1.470 63.711 62.100 0.235 0.000 1.119 88 T CB -0.035 68.942 68.868 0.181 0.000 0.900 88 T HN 0.481 nan 8.240 nan 0.000 0.503 89 E N 0.114 120.472 120.200 0.264 0.000 2.460 89 E HA 0.187 4.537 4.350 0.000 0.000 0.200 89 E C 1.805 178.450 176.600 0.075 0.000 1.011 89 E CA -0.235 56.252 56.400 0.144 0.000 0.912 89 E CB 0.129 29.950 29.700 0.201 0.000 0.953 89 E HN 0.254 nan 8.360 nan 0.000 0.494 90 K N 1.303 121.830 120.400 0.213 0.000 2.173 90 K HA -0.182 4.139 4.320 0.000 0.000 0.207 90 K C 1.679 178.381 176.600 0.171 0.000 1.046 90 K CA 1.461 57.876 56.287 0.212 0.000 0.929 90 K CB -0.365 32.261 32.500 0.210 0.000 0.720 90 K HN 0.458 nan 8.250 nan 0.000 0.453 91 W N 0.419 121.803 121.300 0.141 0.000 2.465 91 W HA -0.123 4.537 4.660 0.000 0.000 0.268 91 W C 0.837 177.422 176.519 0.111 0.000 1.242 91 W CA 0.489 57.891 57.345 0.095 0.000 1.248 91 W CB -0.685 28.813 29.460 0.064 0.000 1.118 91 W HN -0.014 nan 8.180 nan 0.000 0.587 92 R N -0.239 119.774 120.500 -0.812 0.000 2.152 92 R HA -0.081 4.259 4.340 0.000 0.000 0.232 92 R C -0.080 176.162 176.300 -0.098 0.000 1.117 92 R CA 1.044 56.715 56.100 -0.716 0.000 0.981 92 R CB -0.373 29.508 30.300 -0.697 0.000 0.870 92 R HN 0.074 nan 8.270 nan 0.000 0.451 93 F N 0.961 120.813 119.950 -0.164 0.000 2.915 93 F HA 0.145 4.672 4.527 0.000 0.000 0.350 93 F C -1.430 174.310 175.800 -0.101 0.000 1.248 93 F CA -1.958 55.905 58.000 -0.228 0.000 1.084 93 F CB 1.229 39.904 39.000 -0.541 0.000 1.391 93 F HN -0.217 nan 8.300 nan 0.000 0.548 94 D N 4.814 124.851 120.400 -0.606 0.000 2.346 94 D HA 0.079 4.719 4.640 0.000 0.000 0.267 94 D C 0.587 176.532 176.300 -0.592 0.000 1.320 94 D CA 0.767 54.514 54.000 -0.422 0.000 0.951 94 D CB 0.712 41.334 40.800 -0.296 0.000 1.079 94 D HN 0.582 nan 8.370 nan 0.000 0.509 102 D N 0.953 121.408 120.400 0.092 0.000 2.440 102 D HA 0.291 4.931 4.640 0.000 0.000 0.216 102 D C 0.152 176.605 176.300 0.256 0.000 1.150 102 D CA -0.016 54.086 54.000 0.170 0.000 0.832 102 D CB -0.357 40.561 40.800 0.196 0.000 0.992 102 D HN 0.393 nan 8.370 nan 0.000 0.502 103 F N -1.671 118.333 119.950 0.089 0.000 2.664 103 F HA 0.795 5.322 4.527 0.000 0.000 0.317 103 F C -1.105 174.762 175.800 0.110 0.000 1.108 103 F CA -1.077 56.983 58.000 0.099 0.000 0.957 103 F CB 1.929 40.971 39.000 0.070 0.000 1.365 103 F HN -0.206 nan 8.300 nan 0.000 0.475 104 T N 2.118 116.874 114.554 0.336 0.000 3.105 104 T HA 0.586 4.937 4.350 0.000 0.000 0.321 104 T C -1.531 173.414 174.700 0.408 0.000 1.135 104 T CA -0.441 61.801 62.100 0.237 0.000 1.053 104 T CB 0.939 69.894 68.868 0.146 0.000 1.133 104 T HN 0.729 nan 8.240 nan 0.000 0.463 105 I N 4.932 125.716 120.570 0.357 0.000 2.359 105 I HA 0.618 4.788 4.170 0.000 0.000 0.294 105 I C -0.935 175.407 176.117 0.375 0.000 0.987 105 I CA -0.826 60.664 61.300 0.316 0.000 1.225 105 I CB 1.352 39.487 38.000 0.226 0.000 1.366 105 I HN 0.593 nan 8.210 nan 0.000 0.466 106 F N 5.294 125.371 119.950 0.212 0.000 2.573 106 F HA 0.295 4.822 4.527 0.000 0.000 0.316 106 F C -0.028 175.858 175.800 0.143 0.000 1.148 106 F CA -0.755 57.359 58.000 0.189 0.000 0.940 106 F CB 1.057 40.203 39.000 0.243 0.000 1.214 106 F HN 0.611 nan 8.300 nan 0.000 0.448 107 E N 5.068 124.922 120.200 -0.576 0.000 2.197 107 E HA -0.279 4.071 4.350 0.000 0.000 0.184 107 E C -0.534 175.935 176.600 -0.217 0.000 1.439 107 E CA 1.079 57.186 56.400 -0.489 0.000 0.688 107 E CB -0.906 28.344 29.700 -0.749 0.000 1.090 107 E HN 0.750 nan 8.360 nan 0.000 0.341 108 D N -1.463 118.858 120.400 -0.133 0.000 3.012 108 D HA -0.219 4.421 4.640 0.000 0.000 0.222 108 D C -0.119 176.108 176.300 -0.123 0.000 1.167 108 D CA 1.458 55.397 54.000 -0.102 0.000 0.854 108 D CB -0.889 39.854 40.800 -0.096 0.000 1.107 108 D HN 0.471 nan 8.370 nan 0.000 0.421 109 I N 0.671 121.162 120.570 -0.132 0.000 2.499 109 I HA 0.234 4.404 4.170 0.000 0.000 0.288 109 I C -0.152 175.758 176.117 -0.346 0.000 1.048 109 I CA -1.125 60.001 61.300 -0.289 0.000 1.062 109 I CB 2.102 39.868 38.000 -0.390 0.000 1.238 109 I HN -0.165 nan 8.210 nan 0.000 0.426 110 L N 7.792 128.793 121.223 -0.370 0.000 2.265 110 L HA 0.402 4.743 4.340 0.000 0.000 0.288 110 L C -1.485 175.160 176.870 -0.375 0.000 1.058 110 L CA 0.213 54.911 54.840 -0.236 0.000 0.809 110 L CB 0.167 42.111 42.059 -0.192 0.000 1.179 110 L HN 0.295 nan 8.230 nan 0.000 0.429 111 Y N 4.834 125.171 120.300 0.061 0.000 2.369 111 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 111 Y C -0.072 175.913 175.900 0.142 0.000 0.961 111 Y CA -0.447 57.679 58.100 0.045 0.000 1.186 111 Y CB 1.654 40.150 38.460 0.059 0.000 1.139 111 Y HN 0.465 nan 8.280 nan 0.000 0.494 112 V N 4.459 124.513 119.914 0.233 0.000 2.588 112 V HA 0.618 4.738 4.120 0.000 0.000 0.304 112 V C -0.185 176.074 176.094 0.275 0.000 1.042 112 V CA -0.480 61.973 62.300 0.255 0.000 0.877 112 V CB 1.925 33.826 31.823 0.131 0.000 0.996 112 V HN 0.837 nan 8.190 nan 0.000 0.425 113 T N 3.390 118.089 114.554 0.242 0.000 2.847 113 T HA 0.753 5.104 4.350 0.000 0.000 0.279 113 T C 0.070 174.891 174.700 0.201 0.000 0.984 113 T CA -0.108 62.121 62.100 0.214 0.000 0.988 113 T CB 1.648 70.603 68.868 0.145 0.000 1.040 113 T HN 1.046 nan 8.240 nan 0.000 0.528 117 G N -0.130 108.707 108.800 0.063 0.000 2.176 117 G HA2 -0.264 3.697 3.960 0.000 0.000 0.253 117 G HA3 -0.264 3.697 3.960 0.000 0.000 0.253 117 G C -0.130 174.650 174.900 -0.199 0.000 0.979 117 G CA 0.480 45.533 45.100 -0.078 0.000 0.641 117 G HN 0.680 nan 8.290 nan 0.000 0.530 118 H N -1.038 117.967 119.070 -0.108 0.000 2.502 118 H HA 0.698 5.254 4.556 0.000 0.000 0.338 118 H C 0.081 175.314 175.328 -0.158 0.000 1.155 118 H CA -0.637 55.264 56.048 -0.245 0.000 1.237 118 H CB 1.767 31.178 29.762 -0.585 0.000 1.534 118 H HN 0.333 nan 8.280 nan 0.000 0.523 119 L N 2.739 123.987 121.223 0.042 0.000 2.272 119 L HA 0.357 4.697 4.340 0.000 0.000 0.289 119 L C -1.606 175.329 176.870 0.108 0.000 1.032 119 L CA -0.367 54.571 54.840 0.164 0.000 0.810 119 L CB -0.050 42.163 42.059 0.257 0.000 1.205 119 L HN 0.492 nan 8.230 nan 0.000 0.422 120 Y N 3.803 124.193 120.300 0.150 0.000 2.360 120 Y HA 0.711 5.261 4.550 0.001 0.000 0.337 120 Y C 0.334 176.089 175.900 -0.240 0.000 1.039 120 Y CA -0.503 57.594 58.100 -0.005 0.000 1.109 120 Y CB 1.984 40.419 38.460 -0.043 0.000 1.201 120 Y HN 0.737 nan 8.280 nan 0.000 0.458 121 A N 4.707 127.245 122.820 -0.470 0.000 2.277 121 A HA 0.718 5.038 4.320 0.000 0.000 0.318 121 A C -1.115 176.114 177.584 -0.592 0.000 1.339 121 A CA -0.459 51.025 52.037 -0.921 0.000 0.875 121 A CB -0.309 17.479 19.000 -2.019 0.000 1.158 121 A HN 0.624 nan 8.150 nan 0.000 0.514 122 I N 2.134 122.434 120.570 -0.451 0.000 2.493 122 I HA 0.267 4.437 4.170 0.000 0.000 0.298 122 I C 0.376 176.314 176.117 -0.298 0.000 0.998 122 I CA -0.190 60.926 61.300 -0.307 0.000 1.137 122 I CB 1.956 39.815 38.000 -0.235 0.000 1.310 122 I HN 0.727 nan 8.210 nan 0.000 0.445 123 N N 1.019 119.585 118.700 -0.223 0.000 2.364 123 N HA 0.196 4.937 4.740 0.000 0.000 0.264 123 N C 1.197 176.616 175.510 -0.152 0.000 1.263 123 N CA 0.174 53.116 53.050 -0.180 0.000 0.959 123 N CB 0.509 38.915 38.487 -0.135 0.000 1.204 123 N HN 0.779 nan 8.380 nan 0.000 0.550 124 T N -2.183 112.297 114.554 -0.122 0.000 2.759 124 T HA -0.212 4.138 4.350 0.000 0.000 0.269 124 T C 1.146 175.788 174.700 -0.097 0.000 1.042 124 T CA 1.611 63.650 62.100 -0.102 0.000 1.140 124 T CB -0.443 68.377 68.868 -0.079 0.000 0.864 124 T HN 0.676 nan 8.240 nan 0.000 0.455 125 D N 1.256 121.602 120.400 -0.090 0.000 2.348 125 D HA 0.179 4.820 4.640 0.000 0.000 0.216 125 D C 1.750 177.993 176.300 -0.095 0.000 0.970 125 D CA 0.919 54.869 54.000 -0.082 0.000 0.889 125 D CB -0.861 39.897 40.800 -0.070 0.000 0.912 125 D HN 0.738 nan 8.370 nan 0.000 0.524 126 G N -0.848 107.883 108.800 -0.115 0.000 2.179 126 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 126 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 126 G C 0.400 175.224 174.900 -0.128 0.000 0.990 126 G CA 0.278 45.300 45.100 -0.130 0.000 0.646 126 G HN 0.665 nan 8.290 nan 0.000 0.517 127 T N 0.167 114.654 114.554 -0.111 0.000 2.813 127 T HA 0.441 4.791 4.350 0.000 0.000 0.297 127 T C 0.321 174.953 174.700 -0.112 0.000 1.036 127 T CA 0.574 62.616 62.100 -0.097 0.000 1.044 127 T CB 1.040 69.863 68.868 -0.075 0.000 0.993 127 T HN 0.365 nan 8.240 nan 0.000 0.535 128 E N 2.428 122.578 120.200 -0.083 0.000 2.130 128 E HA 0.226 4.577 4.350 0.000 0.000 0.284 128 E C 0.813 177.373 176.600 -0.067 0.000 1.018 128 E CA -0.460 55.898 56.400 -0.071 0.000 0.817 128 E CB 0.736 30.438 29.700 0.003 0.000 1.078 128 E HN 0.666 nan 8.360 nan 0.000 0.396 129 K N 5.442 125.744 120.400 -0.163 0.000 2.021 129 K HA -0.002 4.318 4.320 0.000 0.000 0.205 129 K C -0.021 176.600 176.600 0.034 0.000 1.047 129 K CA 1.157 57.354 56.287 -0.150 0.000 0.943 129 K CB 0.227 32.498 32.500 -0.381 0.000 0.725 129 K HN 0.629 nan 8.250 nan 0.000 0.439 130 W N -0.360 120.966 121.300 0.044 0.000 2.982 130 W HA 0.311 4.972 4.660 0.001 0.000 0.344 130 W C -1.827 174.727 176.519 0.057 0.000 1.215 130 W CA -1.122 56.252 57.345 0.049 0.000 1.182 130 W CB 0.249 29.739 29.460 0.050 0.000 1.437 130 W HN -0.101 nan 8.180 nan 0.000 0.570 131 R N 0.832 121.670 120.500 0.563 0.000 2.725 131 R HA 0.804 5.144 4.340 0.000 0.000 0.277 131 R C -2.403 174.100 176.300 0.338 0.000 0.987 131 R CA -0.755 55.536 56.100 0.318 0.000 0.901 131 R CB 2.901 33.108 30.300 -0.155 0.000 1.207 131 R HN 0.396 nan 8.270 nan 0.000 0.463 132 F N 2.357 122.375 119.950 0.114 0.000 2.467 132 F HA 0.442 4.969 4.527 0.000 0.000 0.336 132 F C -0.595 175.078 175.800 -0.211 0.000 1.123 132 F CA -0.793 57.160 58.000 -0.080 0.000 0.964 132 F CB 1.761 40.682 39.000 -0.132 0.000 1.136 132 F HN 0.490 nan 8.300 nan 0.000 0.447 133 K N 4.752 124.598 120.400 -0.922 0.000 2.156 133 K HA 0.426 4.747 4.320 0.000 0.000 0.271 133 K C -0.613 175.385 176.600 -1.003 0.000 0.995 133 K CA -0.193 55.504 56.287 -0.984 0.000 0.890 133 K CB 1.280 33.274 32.500 -0.843 0.000 1.073 133 K HN 0.854 nan 8.250 nan 0.000 0.454 134 T N 0.144 114.276 114.554 -0.703 0.000 2.949 134 T HA 0.362 4.713 4.350 0.000 0.000 0.287 134 T C 0.829 175.346 174.700 -0.305 0.000 1.034 134 T CA -0.792 61.009 62.100 -0.499 0.000 1.018 134 T CB 1.374 70.047 68.868 -0.325 0.000 1.135 134 T HN 0.580 nan 8.240 nan 0.000 0.532 135 K N -0.067 120.255 120.400 -0.129 0.000 2.365 135 K HA 0.153 4.474 4.320 0.000 0.000 0.199 135 K C 0.204 176.784 176.600 -0.033 0.000 1.045 135 K CA 0.739 56.979 56.287 -0.078 0.000 0.962 135 K CB 0.024 32.515 32.500 -0.015 0.000 0.759 135 K HN 0.306 nan 8.250 nan 0.000 0.469 136 K N -0.844 119.554 120.400 -0.003 0.000 2.399 136 K HA 0.446 4.767 4.320 0.000 0.000 0.260 136 K C -1.351 175.260 176.600 0.018 0.000 1.049 136 K CA -0.700 55.606 56.287 0.032 0.000 0.890 136 K CB 1.378 33.931 32.500 0.088 0.000 1.430 136 K HN -0.005 nan 8.250 nan 0.000 0.459 137 A N 0.938 123.782 122.820 0.039 0.000 2.520 137 A HA 0.330 4.650 4.320 0.000 0.000 0.235 137 A C -0.373 177.179 177.584 -0.054 0.000 1.065 137 A CA 0.356 52.369 52.037 -0.039 0.000 0.764 137 A CB -0.441 18.533 19.000 -0.044 0.000 1.002 137 A HN 0.532 nan 8.150 nan 0.000 0.502 138 I N 0.756 121.227 120.570 -0.167 0.000 2.404 138 I HA 0.329 4.499 4.170 0.000 0.000 0.293 138 I C -0.557 175.412 176.117 -0.246 0.000 0.992 138 I CA 0.026 61.283 61.300 -0.071 0.000 1.149 138 I CB 1.510 39.517 38.000 0.012 0.000 1.315 138 I HN 0.803 nan 8.210 nan 0.000 0.446 139 Y N 3.993 124.361 120.300 0.113 0.000 2.527 139 Y HA 0.458 5.008 4.550 0.001 0.000 0.247 139 Y C 0.980 176.947 175.900 0.112 0.000 1.138 139 Y CA -0.383 57.782 58.100 0.109 0.000 1.228 139 Y CB 0.805 39.325 38.460 0.100 0.000 1.252 139 Y HN 0.584 nan 8.280 nan 0.000 0.531 140 A N 0.369 123.321 122.820 0.221 0.000 2.302 140 A HA 0.539 4.859 4.320 0.000 0.000 0.285 140 A C 0.219 177.888 177.584 0.142 0.000 1.105 140 A CA -0.249 51.896 52.037 0.180 0.000 0.816 140 A CB 0.169 19.267 19.000 0.164 0.000 1.067 140 A HN 0.132 nan 8.150 nan 0.000 0.489 141 T N 4.254 118.882 114.554 0.123 0.000 2.817 141 T HA 0.481 4.831 4.350 0.000 0.000 0.293 141 T C -2.377 172.375 174.700 0.086 0.000 0.964 141 T CA -0.621 61.535 62.100 0.093 0.000 1.085 141 T CB 0.828 69.734 68.868 0.063 0.000 0.921 141 T HN 0.573 nan 8.240 nan 0.000 0.502 142 P HA 0.469 nan 4.420 nan 0.000 0.282 142 P C -0.735 176.584 177.300 0.032 0.000 1.249 142 P CA -0.619 62.517 63.100 0.060 0.000 0.806 142 P CB 0.799 32.547 31.700 0.080 0.000 0.984 143 I N -0.909 119.664 120.570 0.005 0.000 2.785 143 I HA 0.670 4.841 4.170 0.000 0.000 0.302 143 I C -1.071 174.967 176.117 -0.131 0.000 1.069 143 I CA -1.460 59.831 61.300 -0.014 0.000 1.045 143 I CB 2.449 40.482 38.000 0.056 0.000 1.236 143 I HN -0.050 nan 8.210 nan 0.000 0.429 144 V N 3.277 123.057 119.914 -0.224 0.000 2.448 144 V HA 0.441 4.561 4.120 0.000 0.000 0.295 144 V C 0.505 176.358 176.094 -0.402 0.000 1.025 144 V CA -0.378 61.645 62.300 -0.461 0.000 0.859 144 V CB 1.529 32.910 31.823 -0.738 0.000 0.988 144 V HN 1.014 nan 8.190 nan 0.000 0.431 145 S N 2.758 118.248 115.700 -0.349 0.000 2.641 145 S HA 0.221 4.691 4.470 0.000 0.000 0.261 145 S C 1.150 175.598 174.600 -0.253 0.000 1.257 145 S CA 0.213 58.312 58.200 -0.168 0.000 0.983 145 S CB 0.984 64.180 63.200 -0.006 0.000 0.990 145 S HN 0.841 nan 8.310 nan 0.000 0.572 146 E N 0.760 120.903 120.200 -0.095 0.000 2.097 146 E HA -0.263 4.087 4.350 0.000 0.000 0.196 146 E C 0.906 177.504 176.600 -0.003 0.000 1.000 146 E CA 1.824 58.206 56.400 -0.029 0.000 0.804 146 E CB -0.422 29.295 29.700 0.028 0.000 0.740 146 E HN 0.882 nan 8.360 nan 0.000 0.454 147 D N -1.395 118.988 120.400 -0.028 0.000 2.324 147 D HA 0.050 4.690 4.640 0.000 0.000 0.235 147 D C 1.124 177.407 176.300 -0.028 0.000 1.095 147 D CA 0.797 54.797 54.000 -0.001 0.000 0.871 147 D CB 0.150 40.948 40.800 -0.003 0.000 0.906 147 D HN 0.365 nan 8.370 nan 0.000 0.522 148 G N -0.623 108.102 108.800 -0.125 0.000 2.176 148 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 148 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 148 G C 0.441 175.164 174.900 -0.295 0.000 0.979 148 G CA 0.292 45.308 45.100 -0.140 0.000 0.641 148 G HN 0.465 nan 8.290 nan 0.000 0.530 149 T N 1.409 115.734 114.554 -0.381 0.000 2.888 149 T HA 0.470 4.821 4.350 0.000 0.000 0.301 149 T C 0.493 174.714 174.700 -0.798 0.000 1.001 149 T CA 0.433 62.184 62.100 -0.583 0.000 1.147 149 T CB 1.125 69.578 68.868 -0.691 0.000 0.931 149 T HN 0.314 nan 8.240 nan 0.000 0.541 150 I N 3.788 123.918 120.570 -0.734 0.000 2.321 150 I HA 0.290 4.460 4.170 0.000 0.000 0.291 150 I C -0.423 175.316 176.117 -0.629 0.000 0.998 150 I CA -0.491 60.420 61.300 -0.648 0.000 1.227 150 I CB 0.499 38.191 38.000 -0.512 0.000 1.368 150 I HN 0.584 nan 8.210 nan 0.000 0.466 151 Y N 5.468 125.609 120.300 -0.265 0.000 2.328 151 Y HA 0.722 5.272 4.550 0.000 0.000 0.337 151 Y C 0.016 175.824 175.900 -0.152 0.000 1.008 151 Y CA -0.887 57.069 58.100 -0.241 0.000 1.129 151 Y CB 1.805 40.147 38.460 -0.197 0.000 1.185 151 Y HN 0.347 nan 8.280 nan 0.000 0.476 152 V N 2.531 122.464 119.914 0.032 0.000 3.000 152 V HA 0.781 4.901 4.120 0.000 0.000 0.300 152 V C -0.500 175.648 176.094 0.090 0.000 1.251 152 V CA -0.444 61.888 62.300 0.054 0.000 0.972 152 V CB 2.128 33.988 31.823 0.061 0.000 1.065 152 V HN 0.852 nan 8.190 nan 0.000 0.431 153 G N 2.320 111.166 108.800 0.076 0.000 2.461 153 G HA2 0.697 4.657 3.960 0.000 0.000 0.329 153 G HA3 0.697 4.657 3.960 0.000 0.000 0.329 153 G C -0.666 174.353 174.900 0.199 0.000 1.170 153 G CA 0.098 45.261 45.100 0.104 0.000 0.935 153 G HN 1.127 nan 8.290 nan 0.000 0.492 154 S N -1.197 114.653 115.700 0.251 0.000 2.667 154 S HA 0.322 4.793 4.470 0.000 0.000 0.292 154 S C 0.557 175.293 174.600 0.227 0.000 1.126 154 S CA -0.786 57.561 58.200 0.245 0.000 0.881 154 S CB 1.654 65.038 63.200 0.307 0.000 1.132 154 S HN 0.345 nan 8.310 nan 0.000 0.492 155 N N 1.578 120.404 118.700 0.210 0.000 2.571 155 N HA 0.004 4.745 4.740 0.000 0.000 0.189 155 N C 0.498 176.110 175.510 0.170 0.000 1.154 155 N CA 0.855 54.021 53.050 0.194 0.000 0.907 155 N CB -0.183 38.434 38.487 0.217 0.000 0.977 155 N HN 0.701 nan 8.380 nan 0.000 0.449 156 D N -0.930 119.596 120.400 0.210 0.000 2.328 156 D HA 0.018 4.658 4.640 0.000 0.000 0.226 156 D C -0.049 176.419 176.300 0.280 0.000 1.066 156 D CA 0.021 54.163 54.000 0.236 0.000 0.861 156 D CB -0.143 40.812 40.800 0.260 0.000 0.912 156 D HN -0.101 nan 8.370 nan 0.000 0.521 157 N N -1.762 117.057 118.700 0.199 0.000 2.965 157 N HA -0.213 4.527 4.740 0.000 0.000 0.232 157 N C -1.065 174.438 175.510 -0.012 0.000 0.913 157 N CA 0.704 53.804 53.050 0.084 0.000 0.981 157 N CB -1.832 36.643 38.487 -0.019 0.000 1.077 157 N HN 0.418 nan 8.380 nan 0.000 0.589 158 Y N 0.328 120.632 120.300 0.007 0.000 2.387 158 Y HA 0.588 5.138 4.550 0.000 0.000 0.330 158 Y C 0.539 176.314 175.900 -0.209 0.000 1.133 158 Y CA -0.998 57.000 58.100 -0.170 0.000 1.152 158 Y CB 1.233 39.428 38.460 -0.442 0.000 1.215 158 Y HN 0.032 nan 8.280 nan 0.000 0.466 159 L N 3.509 124.663 121.223 -0.116 0.000 2.282 159 L HA 0.487 4.828 4.340 0.000 0.000 0.288 159 L C -1.785 174.965 176.870 -0.199 0.000 1.033 159 L CA -0.646 54.058 54.840 -0.227 0.000 0.807 159 L CB 0.161 41.890 42.059 -0.550 0.000 1.209 159 L HN 0.454 nan 8.230 nan 0.000 0.423 160 Y N 3.572 123.835 120.300 -0.062 0.000 2.409 160 Y HA 0.734 5.284 4.550 0.000 0.000 0.339 160 Y C 0.229 175.862 175.900 -0.445 0.000 1.033 160 Y CA -0.627 57.359 58.100 -0.188 0.000 1.094 160 Y CB 2.018 40.367 38.460 -0.185 0.000 1.210 160 Y HN 0.710 nan 8.280 nan 0.000 0.456 161 A N 4.649 127.089 122.820 -0.634 0.000 2.285 161 A HA 0.728 5.048 4.320 0.000 0.000 0.310 161 A C -0.957 176.160 177.584 -0.778 0.000 1.266 161 A CA -0.501 50.963 52.037 -0.955 0.000 0.832 161 A CB -0.217 17.595 19.000 -1.979 0.000 1.163 161 A HN 0.745 nan 8.150 nan 0.000 0.499 162 I N 2.870 123.014 120.570 -0.709 0.000 2.377 162 I HA 0.243 4.413 4.170 0.000 0.000 0.293 162 I C -0.095 175.711 176.117 -0.518 0.000 0.987 162 I CA -0.764 60.125 61.300 -0.684 0.000 1.185 162 I CB 1.630 39.183 38.000 -0.744 0.000 1.341 162 I HN 0.575 nan 8.210 nan 0.000 0.455 163 N N 6.711 125.149 118.700 -0.437 0.000 2.424 163 N HA 0.166 4.906 4.740 0.000 0.000 0.257 163 N C -1.805 173.598 175.510 -0.179 0.000 1.250 163 N CA -1.408 51.470 53.050 -0.287 0.000 0.946 163 N CB 0.526 38.879 38.487 -0.224 0.000 1.175 163 N HN 0.268 nan 8.380 nan 0.000 0.477 164 P HA -0.143 nan 4.420 nan 0.000 0.217 164 P C 0.443 177.924 177.300 0.302 0.000 1.148 164 P CA 1.316 64.546 63.100 0.217 0.000 0.828 164 P CB 0.108 31.915 31.700 0.177 0.000 0.783 165 D N -2.041 118.357 120.400 -0.003 0.000 2.328 165 D HA 0.082 4.723 4.640 0.000 0.000 0.226 165 D C 1.346 177.183 176.300 -0.772 0.000 1.066 165 D CA 0.477 54.405 54.000 -0.120 0.000 0.861 165 D CB -0.966 39.783 40.800 -0.085 0.000 0.912 165 D HN 0.212 nan 8.370 nan 0.000 0.521 166 G N 0.181 108.182 108.800 -1.332 0.000 2.176 166 G HA2 -0.269 3.691 3.960 0.000 0.000 0.253 166 G HA3 -0.269 3.691 3.960 0.000 0.000 0.253 166 G C 0.472 174.881 174.900 -0.818 0.000 0.979 166 G CA 0.555 44.430 45.100 -2.042 0.000 0.641 166 G HN 0.775 nan 8.290 nan 0.000 0.530 167 T N -1.865 112.379 114.554 -0.517 0.000 2.918 167 T HA 0.617 4.967 4.350 0.000 0.000 0.283 167 T C 0.048 174.570 174.700 -0.296 0.000 1.001 167 T CA -0.012 61.931 62.100 -0.262 0.000 1.041 167 T CB 2.450 71.212 68.868 -0.175 0.000 1.028 167 T HN 0.386 nan 8.240 nan 0.000 0.511 168 E N 0.818 120.940 120.200 -0.130 0.000 2.180 168 E HA 0.158 4.508 4.350 0.000 0.000 0.283 168 E C 0.891 177.406 176.600 -0.142 0.000 1.061 168 E CA -0.475 55.818 56.400 -0.177 0.000 0.861 168 E CB 0.744 30.513 29.700 0.115 0.000 1.056 168 E HN 0.784 nan 8.360 nan 0.000 0.407 169 K N 5.648 125.889 120.400 -0.265 0.000 2.044 169 K HA -0.016 4.304 4.320 0.000 0.000 0.204 169 K C -0.035 176.589 176.600 0.041 0.000 1.049 169 K CA 1.147 57.329 56.287 -0.174 0.000 0.945 169 K CB 0.221 32.502 32.500 -0.365 0.000 0.724 169 K HN 0.629 nan 8.250 nan 0.000 0.440 170 W N -0.524 120.768 121.300 -0.014 0.000 2.929 170 W HA 0.277 4.937 4.660 0.000 0.000 0.363 170 W C -1.891 174.640 176.519 0.020 0.000 1.168 170 W CA -1.055 56.301 57.345 0.018 0.000 1.163 170 W CB 0.128 29.605 29.460 0.029 0.000 1.455 170 W HN -0.082 nan 8.180 nan 0.000 0.568 171 R N 0.784 121.604 120.500 0.534 0.000 2.698 171 R HA 0.792 5.132 4.340 0.000 0.000 0.275 171 R C -2.565 174.002 176.300 0.445 0.000 1.001 171 R CA -0.771 55.512 56.100 0.306 0.000 0.896 171 R CB 2.837 33.047 30.300 -0.149 0.000 1.218 171 R HN 0.416 nan 8.270 nan 0.000 0.462 172 F N 2.268 122.345 119.950 0.212 0.000 2.477 172 F HA 0.411 4.938 4.527 0.000 0.000 0.335 172 F C -0.364 175.335 175.800 -0.168 0.000 1.130 172 F CA -0.802 57.218 58.000 0.034 0.000 0.948 172 F CB 1.815 40.815 39.000 0.000 0.000 1.154 172 F HN 0.600 nan 8.300 nan 0.000 0.439 173 K N 4.705 124.586 120.400 -0.864 0.000 2.276 173 K HA 0.426 4.747 4.320 0.000 0.000 0.283 173 K C -0.227 175.876 176.600 -0.828 0.000 1.044 173 K CA -0.094 55.495 56.287 -1.162 0.000 0.944 173 K CB 0.773 32.650 32.500 -1.039 0.000 1.012 173 K HN 0.817 nan 8.250 nan 0.000 0.472 174 T N 0.143 114.389 114.554 -0.513 0.000 2.773 174 T HA 0.290 4.640 4.350 0.000 0.000 0.278 174 T C 0.315 174.946 174.700 -0.115 0.000 1.011 174 T CA -0.852 61.129 62.100 -0.198 0.000 1.014 174 T CB 0.983 69.890 68.868 0.066 0.000 1.293 174 T HN 0.657 nan 8.240 nan 0.000 0.554 175 N N 0.006 118.734 118.700 0.047 0.000 2.235 175 N HA 0.345 5.086 4.740 0.000 0.000 0.209 175 N C -1.119 174.415 175.510 0.040 0.000 1.122 175 N CA -0.231 52.833 53.050 0.022 0.000 0.845 175 N CB 0.358 38.870 38.487 0.042 0.000 1.004 175 N HN 0.543 nan 8.380 nan 0.000 0.499 176 D N -0.597 119.846 120.400 0.071 0.000 2.622 176 D HA 0.377 5.017 4.640 0.000 0.000 0.255 176 D C -1.154 175.199 176.300 0.089 0.000 1.246 176 D CA -0.585 53.447 54.000 0.054 0.000 0.795 176 D CB 1.259 42.093 40.800 0.057 0.000 1.369 176 D HN 0.039 nan 8.370 nan 0.000 0.425 177 A N 1.192 124.046 122.820 0.056 0.000 2.498 177 A HA 0.426 4.747 4.320 0.000 0.000 0.239 177 A C 0.092 177.772 177.584 0.159 0.000 1.068 177 A CA 0.216 52.315 52.037 0.104 0.000 0.766 177 A CB -0.117 18.928 19.000 0.075 0.000 1.003 177 A HN 0.470 nan 8.150 nan 0.000 0.497 178 I N 2.917 123.608 120.570 0.200 0.000 2.306 178 I HA 0.196 4.366 4.170 0.000 0.000 0.288 178 I C 1.066 177.314 176.117 0.219 0.000 1.036 178 I CA 0.037 61.482 61.300 0.241 0.000 1.221 178 I CB 1.308 39.435 38.000 0.211 0.000 1.385 178 I HN 0.830 nan 8.210 nan 0.000 0.472 179 T N -0.258 114.425 114.554 0.215 0.000 3.085 179 T HA 0.201 4.551 4.350 0.000 0.000 0.264 179 T C 0.454 175.276 174.700 0.203 0.000 1.019 179 T CA -0.372 61.856 62.100 0.213 0.000 0.910 179 T CB -0.001 68.965 68.868 0.163 0.000 1.059 179 T HN 0.498 nan 8.240 nan 0.000 0.542 180 S N 0.660 116.487 115.700 0.211 0.000 2.600 180 S HA 0.869 5.340 4.470 0.000 0.000 0.300 180 S C 0.030 174.743 174.600 0.187 0.000 1.087 180 S CA -0.927 57.390 58.200 0.195 0.000 0.965 180 S CB 1.582 64.904 63.200 0.203 0.000 1.089 180 S HN 0.541 nan 8.310 nan 0.000 0.496 181 A N 0.990 123.905 122.820 0.158 0.000 2.366 181 A HA 0.745 5.065 4.320 0.000 0.000 0.249 181 A C 0.591 178.273 177.584 0.163 0.000 1.084 181 A CA -0.148 51.971 52.037 0.137 0.000 0.794 181 A CB -0.391 18.674 19.000 0.109 0.000 1.034 181 A HN 1.528 nan 8.150 nan 0.000 0.491 182 A N 0.492 123.396 122.820 0.140 0.000 2.256 182 A HA 0.721 5.041 4.320 0.000 0.000 0.318 182 A C 0.333 177.999 177.584 0.137 0.000 1.103 182 A CA -0.305 51.830 52.037 0.163 0.000 0.860 182 A CB 0.573 19.618 19.000 0.076 0.000 1.182 182 A HN 0.956 nan 8.150 nan 0.000 0.501 183 S N -0.739 115.057 115.700 0.160 0.000 2.566 183 S HA 0.707 5.177 4.470 0.000 0.000 0.298 183 S C -0.821 173.875 174.600 0.159 0.000 1.083 183 S CA -0.260 58.037 58.200 0.163 0.000 0.978 183 S CB 1.166 64.477 63.200 0.184 0.000 1.073 183 S HN 0.503 nan 8.310 nan 0.000 0.491 184 I N 1.631 122.284 120.570 0.139 0.000 2.447 184 I HA 0.474 4.644 4.170 0.000 0.000 0.287 184 I C 0.669 176.879 176.117 0.155 0.000 1.023 184 I CA -0.639 60.717 61.300 0.092 0.000 1.083 184 I CB 1.766 39.794 38.000 0.047 0.000 1.245 184 I HN 0.726 nan 8.210 nan 0.000 0.434 185 G N 3.877 112.805 108.800 0.213 0.000 2.537 185 G HA2 0.211 4.171 3.960 0.000 0.000 0.273 185 G HA3 0.211 4.171 3.960 0.000 0.000 0.273 185 G C 0.752 175.720 174.900 0.113 0.000 1.189 185 G CA -0.443 44.789 45.100 0.220 0.000 0.881 185 G HN 0.547 nan 8.290 nan 0.000 0.535 186 K N 0.180 120.637 120.400 0.096 0.000 2.160 186 K HA -0.151 4.169 4.320 0.000 0.000 0.206 186 K C 1.842 178.475 176.600 0.055 0.000 1.047 186 K CA 1.646 57.974 56.287 0.069 0.000 0.930 186 K CB -0.260 32.278 32.500 0.062 0.000 0.720 186 K HN 0.714 nan 8.250 nan 0.000 0.450 187 D N -1.003 119.431 120.400 0.057 0.000 2.218 187 D HA -0.133 4.507 4.640 0.000 0.000 0.204 187 D C 1.143 177.449 176.300 0.009 0.000 0.976 187 D CA 1.921 55.942 54.000 0.034 0.000 0.853 187 D CB 0.120 40.945 40.800 0.042 0.000 0.939 187 D HN 0.372 nan 8.370 nan 0.000 0.481 188 G N -1.571 107.230 108.800 0.002 0.000 2.218 188 G HA2 -0.233 3.728 3.960 0.000 0.000 0.216 188 G HA3 -0.233 3.728 3.960 0.000 0.000 0.216 188 G C 0.496 175.330 174.900 -0.110 0.000 0.994 188 G CA 0.183 45.273 45.100 -0.017 0.000 0.637 188 G HN 0.365 nan 8.290 nan 0.000 0.505 189 T N 1.763 116.205 114.554 -0.186 0.000 2.908 189 T HA 0.409 4.760 4.350 0.000 0.000 0.301 189 T C 0.601 174.918 174.700 -0.639 0.000 1.019 189 T CA 0.629 62.462 62.100 -0.445 0.000 1.152 189 T CB 1.000 69.532 68.868 -0.558 0.000 0.966 189 T HN 0.355 nan 8.240 nan 0.000 0.540 190 I N 3.612 123.789 120.570 -0.654 0.000 2.331 190 I HA 0.326 4.497 4.170 0.000 0.000 0.292 190 I C -0.631 175.136 176.117 -0.584 0.000 0.998 190 I CA -0.615 60.356 61.300 -0.548 0.000 1.267 190 I CB 0.657 38.340 38.000 -0.527 0.000 1.386 190 I HN 0.548 nan 8.210 nan 0.000 0.476 191 Y N 7.182 127.432 120.300 -0.083 0.000 2.364 191 Y HA 0.685 5.235 4.550 0.001 0.000 0.340 191 Y C -0.211 175.761 175.900 0.119 0.000 0.975 191 Y CA -0.919 57.141 58.100 -0.067 0.000 1.089 191 Y CB 1.292 39.698 38.460 -0.091 0.000 1.192 191 Y HN 0.490 nan 8.280 nan 0.000 0.454 192 F N -0.459 119.552 119.950 0.101 0.000 2.779 192 F HA 0.976 5.503 4.527 0.000 0.000 0.316 192 F C -0.800 175.113 175.800 0.187 0.000 1.164 192 F CA -1.564 56.511 58.000 0.125 0.000 0.924 192 F CB 1.281 40.336 39.000 0.090 0.000 1.348 192 F HN 0.596 nan 8.300 nan 0.000 0.467 193 G N -0.183 108.753 108.800 0.226 0.000 2.571 193 G HA2 0.649 4.609 3.960 0.000 0.000 0.304 193 G HA3 0.649 4.609 3.960 0.000 0.000 0.304 193 G C -1.246 173.866 174.900 0.353 0.000 1.314 193 G CA -0.207 44.971 45.100 0.130 0.000 0.975 193 G HN 1.405 nan 8.290 nan 0.000 0.485 194 S N -0.355 115.542 115.700 0.328 0.000 3.972 194 S HA 0.256 4.727 4.470 0.000 0.000 0.190 194 S C 1.125 175.923 174.600 0.332 0.000 1.204 194 S CA 0.787 59.211 58.200 0.372 0.000 1.285 194 S CB 0.151 63.632 63.200 0.468 0.000 1.849 194 S HN 0.533 nan 8.310 nan 0.000 0.762 195 D N 2.278 122.873 120.400 0.325 0.000 2.264 195 D HA 0.007 4.647 4.640 0.000 0.000 0.208 195 D C 0.646 177.104 176.300 0.265 0.000 0.966 195 D CA 1.124 55.297 54.000 0.289 0.000 0.864 195 D CB -0.229 40.693 40.800 0.203 0.000 0.933 195 D HN 0.782 nan 8.370 nan 0.000 0.499 196 K N -1.289 119.170 120.400 0.100 0.000 2.556 196 K HA 0.497 4.817 4.320 0.000 0.000 0.289 196 K C -1.211 175.213 176.600 -0.293 0.000 1.040 196 K CA -1.024 55.228 56.287 -0.058 0.000 0.894 196 K CB 1.590 33.984 32.500 -0.176 0.000 1.547 196 K HN -0.206 nan 8.250 nan 0.000 0.417 197 V N 1.564 121.343 119.914 -0.225 0.000 2.583 197 V HA 0.253 4.373 4.120 0.000 0.000 0.287 197 V C -1.119 174.718 176.094 -0.428 0.000 1.051 197 V CA -0.020 62.162 62.300 -0.195 0.000 1.010 197 V CB -0.152 31.710 31.823 0.065 0.000 0.988 197 V HN 0.522 nan 8.190 nan 0.000 0.478 198 Y N 2.028 122.056 120.300 -0.453 0.000 2.446 198 Y HA 0.715 5.266 4.550 0.001 0.000 0.345 198 Y C 0.252 175.730 175.900 -0.703 0.000 0.984 198 Y CA -0.778 56.958 58.100 -0.608 0.000 1.058 198 Y CB 2.083 39.972 38.460 -0.951 0.000 1.220 198 Y HN 0.646 nan 8.280 nan 0.000 0.455 199 A N 3.772 126.125 122.820 -0.777 0.000 2.291 199 A HA 0.776 5.096 4.320 0.000 0.000 0.311 199 A C -1.398 175.682 177.584 -0.840 0.000 1.224 199 A CA -0.480 50.904 52.037 -1.089 0.000 0.821 199 A CB -0.024 17.719 19.000 -2.096 0.000 1.172 199 A HN 0.557 nan 8.150 nan 0.000 0.494 200 I N 2.462 122.612 120.570 -0.701 0.000 2.474 200 I HA 0.279 4.450 4.170 0.000 0.000 0.294 200 I C -0.013 175.800 176.117 -0.508 0.000 1.005 200 I CA -0.550 60.380 61.300 -0.617 0.000 1.113 200 I CB 1.710 39.351 38.000 -0.599 0.000 1.289 200 I HN 0.563 nan 8.210 nan 0.000 0.436 201 N N 6.819 125.255 118.700 -0.439 0.000 2.482 201 N HA 0.162 4.903 4.740 0.000 0.000 0.260 201 N C -1.804 173.561 175.510 -0.241 0.000 1.236 201 N CA -1.253 51.612 53.050 -0.307 0.000 0.938 201 N CB 0.536 38.877 38.487 -0.244 0.000 1.128 201 N HN 0.280 nan 8.380 nan 0.000 0.448 202 P HA -0.161 nan 4.420 nan 0.000 0.218 202 P C 0.537 177.944 177.300 0.179 0.000 1.146 202 P CA 1.298 64.463 63.100 0.108 0.000 0.820 202 P CB 0.136 31.887 31.700 0.085 0.000 0.778 203 D N -2.260 118.090 120.400 -0.083 0.000 2.340 203 D HA 0.067 4.707 4.640 0.000 0.000 0.220 203 D C 1.425 177.262 176.300 -0.770 0.000 1.039 203 D CA 0.702 54.600 54.000 -0.170 0.000 0.866 203 D CB -0.792 39.937 40.800 -0.118 0.000 0.913 203 D HN 0.235 nan 8.370 nan 0.000 0.523 204 G N 0.134 108.134 108.800 -1.333 0.000 2.176 204 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 204 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 204 G C 0.453 174.845 174.900 -0.847 0.000 0.986 204 G CA 0.350 44.193 45.100 -2.095 0.000 0.643 204 G HN 0.757 nan 8.290 nan 0.000 0.522 205 T N -1.321 112.923 114.554 -0.517 0.000 2.909 205 T HA 0.602 4.953 4.350 0.000 0.000 0.289 205 T C 0.090 174.629 174.700 -0.268 0.000 1.005 205 T CA 0.088 62.038 62.100 -0.250 0.000 1.084 205 T CB 2.467 71.233 68.868 -0.170 0.000 0.975 205 T HN 0.429 nan 8.240 nan 0.000 0.509 206 E N 1.049 121.187 120.200 -0.104 0.000 2.316 206 E HA 0.137 4.487 4.350 0.000 0.000 0.275 206 E C 0.819 177.327 176.600 -0.153 0.000 1.029 206 E CA -0.459 55.835 56.400 -0.176 0.000 0.871 206 E CB 0.749 30.509 29.700 0.100 0.000 1.022 206 E HN 0.811 nan 8.360 nan 0.000 0.418 207 K N 5.472 125.702 120.400 -0.282 0.000 2.128 207 K HA 0.042 4.362 4.320 0.000 0.000 0.202 207 K C -0.211 176.393 176.600 0.007 0.000 1.050 207 K CA 0.733 56.898 56.287 -0.204 0.000 0.966 207 K CB 0.288 32.545 32.500 -0.405 0.000 0.759 207 K HN 0.647 nan 8.250 nan 0.000 0.454 208 W N -0.389 120.893 121.300 -0.030 0.000 3.027 208 W HA 0.192 4.852 4.660 0.000 0.000 0.363 208 W C -2.245 174.280 176.519 0.010 0.000 1.029 208 W CA -1.012 56.337 57.345 0.006 0.000 1.062 208 W CB -0.334 29.128 29.460 0.004 0.000 1.483 208 W HN 0.017 nan 8.180 nan 0.000 0.553 209 N N 0.468 119.505 118.700 0.563 0.000 2.416 209 N HA 0.768 5.508 4.740 0.000 0.000 0.276 209 N C -2.416 173.330 175.510 0.393 0.000 1.261 209 N CA -0.507 52.726 53.050 0.306 0.000 0.790 209 N CB 3.427 41.874 38.487 -0.065 0.000 1.554 209 N HN 0.442 nan 8.380 nan 0.000 0.481 210 F N 0.927 120.911 119.950 0.057 0.000 2.588 210 F HA 0.408 4.935 4.527 0.000 0.000 0.314 210 F C -1.916 173.830 175.800 -0.091 0.000 1.134 210 F CA -0.879 57.100 58.000 -0.035 0.000 0.961 210 F CB 1.523 40.482 39.000 -0.068 0.000 1.239 210 F HN 0.557 nan 8.300 nan 0.000 0.448 211 Y N 5.769 125.612 120.300 -0.761 0.000 2.404 211 Y HA 0.606 5.157 4.550 0.000 0.000 0.344 211 Y C 0.050 175.483 175.900 -0.778 0.000 0.970 211 Y CA -1.047 56.714 58.100 -0.565 0.000 1.180 211 Y CB 1.357 39.562 38.460 -0.425 0.000 1.138 211 Y HN 0.718 nan 8.280 nan 0.000 0.510 212 A N 4.757 127.064 122.820 -0.855 0.000 2.840 212 A HA 0.430 4.751 4.320 0.000 0.000 0.269 212 A C 1.639 178.605 177.584 -1.030 0.000 1.439 212 A CA 0.379 51.757 52.037 -1.098 0.000 1.083 212 A CB -1.558 17.009 19.000 -0.722 0.000 1.019 212 A HN 1.704 nan 8.150 nan 0.000 0.607 213 G N -1.820 106.224 108.800 -1.259 0.000 2.189 213 G HA2 -0.316 3.644 3.960 0.000 0.000 0.267 213 G HA3 -0.316 3.644 3.960 0.000 0.000 0.267 213 G C 0.004 174.582 174.900 -0.536 0.000 0.975 213 G CA 0.958 45.630 45.100 -0.714 0.000 0.644 213 G HN 1.007 nan 8.290 nan 0.000 0.537 214 Y N -1.916 117.848 120.300 -0.893 0.000 2.732 214 Y HA 0.447 4.997 4.550 0.000 0.000 0.342 214 Y C -0.371 175.401 175.900 -0.214 0.000 1.203 214 Y CA -1.085 56.739 58.100 -0.460 0.000 1.092 214 Y CB 0.323 38.495 38.460 -0.481 0.000 1.345 214 Y HN 0.486 nan 8.280 nan 0.000 0.458 215 W N 1.205 122.675 121.300 0.283 0.000 2.148 215 W HA 0.569 5.229 4.660 0.000 0.000 0.347 215 W C -0.734 175.909 176.519 0.206 0.000 1.288 215 W CA -0.484 57.002 57.345 0.235 0.000 1.252 215 W CB -0.407 29.177 29.460 0.207 0.000 1.156 215 W HN 0.363 nan 8.180 nan 0.000 0.580 216 T N 2.253 117.059 114.554 0.421 0.000 2.799 216 T HA 0.327 4.677 4.350 0.000 0.000 0.286 216 T C 0.566 175.461 174.700 0.326 0.000 0.973 216 T CA -0.498 61.771 62.100 0.281 0.000 1.035 216 T CB 1.190 70.158 68.868 0.167 0.000 0.932 216 T HN 0.740 nan 8.240 nan 0.000 0.469 217 V N 0.499 120.578 119.914 0.275 0.000 3.252 217 V HA 0.424 4.544 4.120 0.000 0.000 0.320 217 V C 0.369 176.577 176.094 0.190 0.000 1.459 217 V CA -0.191 62.258 62.300 0.248 0.000 1.095 217 V CB -0.404 31.576 31.823 0.263 0.000 0.997 217 V HN 0.907 nan 8.190 nan 0.000 0.469 218 T N -1.637 113.020 114.554 0.171 0.000 2.887 218 T HA 0.650 5.000 4.350 0.000 0.000 0.292 218 T C -0.370 174.418 174.700 0.146 0.000 1.087 218 T CA -0.930 61.258 62.100 0.147 0.000 1.009 218 T CB 2.226 71.169 68.868 0.125 0.000 1.203 218 T HN 0.409 nan 8.240 nan 0.000 0.518 219 R N 1.086 121.666 120.500 0.134 0.000 2.441 219 R HA 0.462 4.803 4.340 0.000 0.000 0.284 219 R C -2.591 173.774 176.300 0.108 0.000 1.070 219 R CA -1.605 54.575 56.100 0.133 0.000 1.047 219 R CB 0.181 30.555 30.300 0.124 0.000 1.016 219 R HN 0.433 nan 8.270 nan 0.000 0.477 220 P HA 0.108 nan 4.420 nan 0.000 0.278 220 P C -1.220 176.107 177.300 0.045 0.000 1.238 220 P CA -0.186 62.941 63.100 0.045 0.000 0.794 220 P CB 1.193 32.896 31.700 0.006 0.000 0.955 221 A N 3.548 126.398 122.820 0.050 0.000 2.304 221 A HA 0.603 4.923 4.320 0.000 0.000 0.323 221 A C -0.564 177.047 177.584 0.044 0.000 1.195 221 A CA -0.492 51.601 52.037 0.094 0.000 0.826 221 A CB 0.149 19.248 19.000 0.165 0.000 1.184 221 A HN 0.360 nan 8.150 nan 0.000 0.496 222 I N 2.285 122.870 120.570 0.026 0.000 2.339 222 I HA 0.307 4.478 4.170 0.000 0.000 0.290 222 I C 0.862 177.006 176.117 0.045 0.000 0.994 222 I CA -0.051 61.221 61.300 -0.046 0.000 1.191 222 I CB 0.888 38.866 38.000 -0.036 0.000 1.343 222 I HN 0.615 nan 8.210 nan 0.000 0.458 223 S N 4.290 120.004 115.700 0.024 0.000 2.645 223 S HA 0.182 4.653 4.470 0.000 0.000 0.266 223 S C 1.265 175.900 174.600 0.058 0.000 1.258 223 S CA -0.210 58.053 58.200 0.105 0.000 0.990 223 S CB 1.057 64.349 63.200 0.153 0.000 0.967 223 S HN 0.556 nan 8.310 nan 0.000 0.556 224 E N 1.364 121.612 120.200 0.080 0.000 2.077 224 E HA -0.135 4.215 4.350 0.000 0.000 0.193 224 E C 1.393 178.019 176.600 0.044 0.000 0.989 224 E CA 1.300 57.739 56.400 0.065 0.000 0.800 224 E CB -0.397 29.347 29.700 0.073 0.000 0.746 224 E HN 0.843 nan 8.360 nan 0.000 0.452 225 D N -0.838 119.584 120.400 0.036 0.000 2.363 225 D HA -0.045 4.595 4.640 0.000 0.000 0.226 225 D C 1.237 177.528 176.300 -0.016 0.000 1.020 225 D CA 1.020 55.030 54.000 0.016 0.000 0.892 225 D CB 0.095 40.907 40.800 0.020 0.000 0.900 225 D HN 0.244 nan 8.370 nan 0.000 0.531 226 G N -0.311 108.471 108.800 -0.031 0.000 2.194 226 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 226 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 226 G C 0.452 175.248 174.900 -0.174 0.000 0.987 226 G CA 0.229 45.293 45.100 -0.059 0.000 0.635 226 G HN 0.460 nan 8.290 nan 0.000 0.520 227 T N 1.404 115.804 114.554 -0.257 0.000 2.928 227 T HA 0.459 4.810 4.350 0.000 0.000 0.305 227 T C 0.352 174.641 174.700 -0.686 0.000 1.035 227 T CA 0.587 62.378 62.100 -0.515 0.000 1.145 227 T CB 1.264 69.722 68.868 -0.683 0.000 0.963 227 T HN 0.323 nan 8.240 nan 0.000 0.545 228 I N 3.389 123.520 120.570 -0.732 0.000 2.339 228 I HA 0.319 4.489 4.170 0.000 0.000 0.290 228 I C -0.669 175.042 176.117 -0.676 0.000 0.994 228 I CA -0.594 60.314 61.300 -0.653 0.000 1.191 228 I CB 0.698 38.343 38.000 -0.592 0.000 1.343 228 I HN 0.520 nan 8.210 nan 0.000 0.458 229 Y N 5.667 125.819 120.300 -0.247 0.000 2.330 229 Y HA 0.696 5.246 4.550 0.001 0.000 0.336 229 Y C 0.137 175.950 175.900 -0.145 0.000 1.036 229 Y CA -1.140 56.830 58.100 -0.217 0.000 1.125 229 Y CB 1.718 40.091 38.460 -0.144 0.000 1.194 229 Y HN 0.359 nan 8.280 nan 0.000 0.469 230 V N -0.472 119.459 119.914 0.028 0.000 2.760 230 V HA 0.767 4.887 4.120 0.000 0.000 0.309 230 V C -0.250 175.871 176.094 0.045 0.000 1.077 230 V CA -0.956 61.361 62.300 0.027 0.000 0.910 230 V CB 1.222 33.041 31.823 -0.008 0.000 1.008 230 V HN 0.797 nan 8.190 nan 0.000 0.424 231 T N 1.512 116.068 114.554 0.002 0.000 2.874 231 T HA 0.821 5.171 4.350 0.000 0.000 0.281 231 T C 0.218 174.933 174.700 0.026 0.000 0.994 231 T CA -0.008 62.051 62.100 -0.068 0.000 1.015 231 T CB 1.368 70.172 68.868 -0.107 0.000 1.028 231 T HN 1.738 nan 8.240 nan 0.000 0.523 232 S N 0.418 116.136 115.700 0.030 0.000 2.546 232 S HA 0.450 4.920 4.470 0.000 0.000 0.274 232 S C 0.727 175.276 174.600 -0.086 0.000 1.121 232 S CA -1.132 57.082 58.200 0.024 0.000 0.887 232 S CB 1.154 64.447 63.200 0.155 0.000 1.094 232 S HN 0.624 nan 8.310 nan 0.000 0.474 233 L N 1.027 122.104 121.223 -0.243 0.000 2.450 233 L HA -0.050 4.291 4.340 0.000 0.000 0.224 233 L C 1.872 178.430 176.870 -0.519 0.000 1.149 233 L CA 1.232 55.770 54.840 -0.502 0.000 0.816 233 L CB -0.576 40.892 42.059 -0.985 0.000 0.932 233 L HN 0.864 nan 8.230 nan 0.000 0.449 234 D N 0.190 120.437 120.400 -0.254 0.000 2.349 234 D HA -0.022 4.618 4.640 0.000 0.000 0.224 234 D C 1.239 177.473 176.300 -0.110 0.000 1.029 234 D CA 0.694 54.657 54.000 -0.062 0.000 0.879 234 D CB -0.049 40.861 40.800 0.183 0.000 0.906 234 D HN 0.201 nan 8.370 nan 0.000 0.528 235 G N 0.114 108.820 108.800 -0.156 0.000 2.248 235 G HA2 -0.223 3.738 3.960 0.000 0.000 0.263 235 G HA3 -0.223 3.738 3.960 0.000 0.000 0.263 235 G C -0.543 174.108 174.900 -0.415 0.000 1.082 235 G CA 0.072 45.025 45.100 -0.245 0.000 0.863 235 G HN 0.658 nan 8.290 nan 0.000 0.495 236 H N -2.026 116.957 119.070 -0.145 0.000 3.012 236 H HA 0.613 5.170 4.556 0.001 0.000 0.367 236 H C -0.618 174.543 175.328 -0.278 0.000 1.211 236 H CA -0.947 54.946 56.048 -0.259 0.000 1.139 236 H CB 1.893 31.376 29.762 -0.465 0.000 1.838 236 H HN 0.385 nan 8.280 nan 0.000 0.550 237 L N 2.704 123.835 121.223 -0.154 0.000 2.296 237 L HA 0.430 4.771 4.340 0.000 0.000 0.286 237 L C -1.696 175.143 176.870 -0.052 0.000 1.023 237 L CA -0.314 54.401 54.840 -0.209 0.000 0.812 237 L CB 0.068 41.940 42.059 -0.312 0.000 1.223 237 L HN 0.501 nan 8.230 nan 0.000 0.421 238 Y N 3.626 123.894 120.300 -0.053 0.000 2.387 238 Y HA 0.759 5.309 4.550 0.001 0.000 0.336 238 Y C 0.267 175.936 175.900 -0.384 0.000 1.067 238 Y CA -0.450 57.559 58.100 -0.151 0.000 1.114 238 Y CB 2.062 40.440 38.460 -0.136 0.000 1.208 238 Y HN 0.758 nan 8.280 nan 0.000 0.458 239 A N 4.631 127.081 122.820 -0.618 0.000 2.304 239 A HA 0.772 5.092 4.320 0.000 0.000 0.314 239 A C -1.017 176.060 177.584 -0.844 0.000 1.187 239 A CA -0.584 50.854 52.037 -0.999 0.000 0.810 239 A CB 0.102 17.839 19.000 -2.105 0.000 1.183 239 A HN 0.734 nan 8.150 nan 0.000 0.487 240 I N 2.859 122.949 120.570 -0.801 0.000 2.404 240 I HA 0.258 4.428 4.170 0.000 0.000 0.293 240 I C -0.231 175.513 176.117 -0.622 0.000 0.992 240 I CA -0.921 59.908 61.300 -0.785 0.000 1.149 240 I CB 1.700 39.180 38.000 -0.867 0.000 1.315 240 I HN 0.576 nan 8.210 nan 0.000 0.446 241 N N 6.661 125.040 118.700 -0.535 0.000 2.444 241 N HA 0.150 4.891 4.740 0.000 0.000 0.255 241 N C -1.761 173.566 175.510 -0.305 0.000 1.255 241 N CA -1.411 51.413 53.050 -0.376 0.000 0.933 241 N CB 0.660 38.968 38.487 -0.298 0.000 1.143 241 N HN 0.290 nan 8.380 nan 0.000 0.453 242 P HA -0.148 nan 4.420 nan 0.000 0.217 242 P C 0.475 177.856 177.300 0.135 0.000 1.148 242 P CA 1.314 64.451 63.100 0.060 0.000 0.828 242 P CB 0.125 31.850 31.700 0.042 0.000 0.783 243 D N -2.106 118.221 120.400 -0.122 0.000 2.328 243 D HA 0.072 4.712 4.640 0.000 0.000 0.226 243 D C 1.374 177.186 176.300 -0.813 0.000 1.066 243 D CA 0.579 54.453 54.000 -0.210 0.000 0.861 243 D CB -0.912 39.800 40.800 -0.146 0.000 0.912 243 D HN 0.219 nan 8.370 nan 0.000 0.521 244 G N 0.200 108.160 108.800 -1.399 0.000 2.176 244 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 244 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 244 G C 0.465 174.804 174.900 -0.936 0.000 0.979 244 G CA 0.492 44.287 45.100 -2.175 0.000 0.641 244 G HN 0.782 nan 8.290 nan 0.000 0.530 245 T N -1.541 112.659 114.554 -0.590 0.000 2.913 245 T HA 0.589 4.939 4.350 0.000 0.000 0.287 245 T C 0.134 174.635 174.700 -0.333 0.000 1.008 245 T CA 0.103 62.016 62.100 -0.312 0.000 1.067 245 T CB 2.364 71.105 68.868 -0.211 0.000 0.996 245 T HN 0.430 nan 8.240 nan 0.000 0.513 246 E N 1.199 121.317 120.200 -0.135 0.000 2.324 246 E HA 0.120 4.470 4.350 0.000 0.000 0.271 246 E C 0.904 177.395 176.600 -0.182 0.000 1.028 246 E CA -0.400 55.904 56.400 -0.159 0.000 0.890 246 E CB 0.693 30.483 29.700 0.150 0.000 1.004 246 E HN 0.793 nan 8.360 nan 0.000 0.431 247 K N 5.445 125.649 120.400 -0.327 0.000 2.044 247 K HA 0.013 4.333 4.320 0.000 0.000 0.204 247 K C -0.021 176.540 176.600 -0.065 0.000 1.045 247 K CA 1.105 57.227 56.287 -0.275 0.000 0.951 247 K CB 0.206 32.391 32.500 -0.526 0.000 0.738 247 K HN 0.648 nan 8.250 nan 0.000 0.443 248 W N -0.371 120.898 121.300 -0.053 0.000 2.926 248 W HA 0.307 4.967 4.660 0.001 0.000 0.361 248 W C -1.805 174.667 176.519 -0.079 0.000 1.195 248 W CA -1.085 56.233 57.345 -0.044 0.000 1.177 248 W CB 0.244 29.692 29.460 -0.020 0.000 1.453 248 W HN -0.082 nan 8.180 nan 0.000 0.571 249 R N 0.768 121.517 120.500 0.415 0.000 2.651 249 R HA 0.773 5.113 4.340 0.000 0.000 0.278 249 R C -2.481 173.953 176.300 0.224 0.000 1.010 249 R CA -0.731 55.437 56.100 0.113 0.000 0.896 249 R CB 2.822 32.799 30.300 -0.538 0.000 1.211 249 R HN 0.401 nan 8.270 nan 0.000 0.456 250 F N 2.831 122.824 119.950 0.072 0.000 2.449 250 F HA 0.405 4.933 4.527 0.000 0.000 0.342 250 F C -0.423 175.367 175.800 -0.016 0.000 1.127 250 F CA -0.829 57.155 58.000 -0.027 0.000 0.975 250 F CB 1.596 40.549 39.000 -0.079 0.000 1.146 250 F HN 0.470 nan 8.300 nan 0.000 0.444 251 K N 4.648 124.691 120.400 -0.594 0.000 2.205 251 K HA 0.375 4.695 4.320 0.000 0.000 0.279 251 K C -0.685 175.505 176.600 -0.684 0.000 1.027 251 K CA 0.014 55.977 56.287 -0.540 0.000 0.932 251 K CB 1.062 33.320 32.500 -0.403 0.000 1.032 251 K HN 0.860 nan 8.250 nan 0.000 0.466 252 T N -0.481 113.780 114.554 -0.488 0.000 2.916 252 T HA 0.463 4.813 4.350 0.000 0.000 0.292 252 T C 0.930 175.476 174.700 -0.256 0.000 1.055 252 T CA -0.713 61.168 62.100 -0.366 0.000 1.009 252 T CB 1.688 70.370 68.868 -0.310 0.000 1.118 252 T HN 0.463 nan 8.240 nan 0.000 0.497 253 G N 0.549 109.267 108.800 -0.137 0.000 2.985 253 G HA2 0.250 4.211 3.960 0.000 0.000 0.209 253 G HA3 0.250 4.211 3.960 0.000 0.000 0.209 253 G C 0.223 175.103 174.900 -0.034 0.000 1.165 253 G CA -0.091 44.958 45.100 -0.086 0.000 0.776 253 G HN 0.556 nan 8.290 nan 0.000 0.541 254 K N 0.727 121.121 120.400 -0.010 0.000 2.375 254 K HA 0.310 4.630 4.320 0.000 0.000 0.249 254 K C -0.159 176.480 176.600 0.065 0.000 0.942 254 K CA -0.847 55.494 56.287 0.090 0.000 0.806 254 K CB 2.163 34.733 32.500 0.117 0.000 1.227 254 K HN 0.362 nan 8.250 nan 0.000 0.430 255 R N 1.320 121.856 120.500 0.059 0.000 2.698 255 R HA 0.200 4.540 4.340 0.000 0.000 0.266 255 R C -0.121 176.216 176.300 0.061 0.000 1.026 255 R CA -0.104 55.968 56.100 -0.046 0.000 1.102 255 R CB 0.044 30.232 30.300 -0.188 0.000 0.978 255 R HN 0.301 nan 8.270 nan 0.000 0.436 256 I N 2.621 123.195 120.570 0.007 0.000 2.355 256 I HA 0.135 4.305 4.170 0.000 0.000 0.288 256 I C 0.398 176.547 176.117 0.054 0.000 0.999 256 I CA -0.468 60.883 61.300 0.084 0.000 1.163 256 I CB 1.399 39.432 38.000 0.055 0.000 1.316 256 I HN 0.867 nan 8.210 nan 0.000 0.454 257 E N 3.006 123.270 120.200 0.106 0.000 2.498 257 E HA 0.077 4.428 4.350 0.000 0.000 0.203 257 E C 0.208 176.889 176.600 0.135 0.000 1.013 257 E CA -0.056 56.401 56.400 0.096 0.000 0.927 257 E CB 0.715 30.471 29.700 0.092 0.000 1.012 257 E HN 0.679 nan 8.360 nan 0.000 0.482 258 S N -0.513 115.289 115.700 0.171 0.000 2.638 258 S HA 0.540 5.010 4.470 0.000 0.000 0.302 258 S C 0.082 174.789 174.600 0.178 0.000 1.096 258 S CA -0.925 57.386 58.200 0.186 0.000 0.953 258 S CB 1.992 65.335 63.200 0.238 0.000 1.107 258 S HN -0.117 nan 8.310 nan 0.000 0.503 259 S N 2.946 118.739 115.700 0.155 0.000 2.593 259 S HA 0.457 4.928 4.470 0.000 0.000 0.269 259 S C -2.132 172.570 174.600 0.171 0.000 1.334 259 S CA -0.680 57.601 58.200 0.135 0.000 1.015 259 S CB 0.054 63.320 63.200 0.112 0.000 0.912 259 S HN 0.724 nan 8.310 nan 0.000 0.541 260 P HA 0.437 nan 4.420 nan 0.000 0.281 260 P C -1.175 176.215 177.300 0.150 0.000 1.264 260 P CA -0.474 62.744 63.100 0.197 0.000 0.824 260 P CB 1.088 32.851 31.700 0.106 0.000 1.092 261 V N 2.305 122.323 119.914 0.174 0.000 2.709 261 V HA 0.391 4.511 4.120 0.000 0.000 0.308 261 V C -0.836 175.351 176.094 0.154 0.000 1.062 261 V CA -1.128 61.242 62.300 0.116 0.000 0.901 261 V CB 1.709 33.556 31.823 0.040 0.000 1.003 261 V HN 0.251 nan 8.190 nan 0.000 0.425 262 I N 6.240 126.875 120.570 0.107 0.000 2.304 262 I HA 0.431 4.601 4.170 0.000 0.000 0.291 262 I C 1.128 177.339 176.117 0.157 0.000 1.018 262 I CA 0.162 61.529 61.300 0.111 0.000 1.260 262 I CB 0.577 38.638 38.000 0.102 0.000 1.390 262 I HN 0.743 nan 8.210 nan 0.000 0.475 263 G N 4.695 113.661 108.800 0.277 0.000 2.651 263 G HA2 0.063 4.024 3.960 0.000 0.000 0.260 263 G HA3 0.063 4.024 3.960 0.000 0.000 0.260 263 G C 0.682 175.682 174.900 0.167 0.000 1.216 263 G CA -0.450 44.816 45.100 0.278 0.000 0.913 263 G HN 0.740 nan 8.290 nan 0.000 0.535 264 N N -1.061 117.719 118.700 0.134 0.000 2.443 264 N HA -0.118 4.623 4.740 0.000 0.000 0.184 264 N C 1.594 177.173 175.510 0.114 0.000 1.037 264 N CA 1.297 54.415 53.050 0.113 0.000 0.896 264 N CB 0.079 38.624 38.487 0.096 0.000 0.959 264 N HN 0.542 nan 8.380 nan 0.000 0.442 265 T N -2.983 111.648 114.554 0.128 0.000 3.214 265 T HA 0.180 4.530 4.350 0.000 0.000 0.264 265 T C -0.153 174.596 174.700 0.082 0.000 1.012 265 T CA -0.426 61.737 62.100 0.106 0.000 0.901 265 T CB 0.400 69.338 68.868 0.116 0.000 1.070 265 T HN -0.025 nan 8.240 nan 0.000 0.561 266 D N 0.068 120.519 120.400 0.085 0.000 2.946 266 D HA -0.129 4.511 4.640 0.000 0.000 0.202 266 D C -0.125 176.168 176.300 -0.012 0.000 1.068 266 D CA 1.268 55.307 54.000 0.065 0.000 1.011 266 D CB -1.880 38.966 40.800 0.078 0.000 1.105 266 D HN 0.508 nan 8.370 nan 0.000 0.425 267 T N 0.964 115.487 114.554 -0.051 0.000 2.918 267 T HA 0.418 4.768 4.350 0.000 0.000 0.302 267 T C 0.762 175.227 174.700 -0.391 0.000 1.045 267 T CA -0.076 61.854 62.100 -0.284 0.000 1.114 267 T CB 1.046 69.666 68.868 -0.413 0.000 0.965 267 T HN -0.003 nan 8.240 nan 0.000 0.540 268 I N 2.847 123.085 120.570 -0.555 0.000 2.354 268 I HA 0.370 4.540 4.170 0.000 0.000 0.292 268 I C -0.736 175.104 176.117 -0.461 0.000 0.989 268 I CA -0.569 60.469 61.300 -0.438 0.000 1.188 268 I CB 0.773 38.440 38.000 -0.554 0.000 1.342 268 I HN 0.533 nan 8.210 nan 0.000 0.457 269 Y N 6.721 127.010 120.300 -0.019 0.000 2.446 269 Y HA 0.788 5.339 4.550 0.000 0.000 0.338 269 Y C -0.176 175.927 175.900 0.339 0.000 1.055 269 Y CA -0.943 57.181 58.100 0.041 0.000 1.101 269 Y CB 1.628 40.154 38.460 0.111 0.000 1.221 269 Y HN 0.520 nan 8.280 nan 0.000 0.460 270 F N -1.323 118.814 119.950 0.312 0.000 2.858 270 F HA 0.902 5.429 4.527 0.001 0.000 0.319 270 F C -1.005 174.901 175.800 0.178 0.000 1.166 270 F CA -1.462 56.752 58.000 0.357 0.000 0.899 270 F CB 1.237 40.346 39.000 0.181 0.000 1.332 270 F HN 0.643 nan 8.300 nan 0.000 0.461 271 G N 0.738 109.743 108.800 0.342 0.000 2.682 271 G HA2 0.570 4.530 3.960 0.000 0.000 0.300 271 G HA3 0.570 4.530 3.960 0.000 0.000 0.300 271 G C -1.461 173.608 174.900 0.281 0.000 1.391 271 G CA -0.574 44.558 45.100 0.053 0.000 0.990 271 G HN 1.008 nan 8.290 nan 0.000 0.501 272 S N 0.407 116.235 115.700 0.213 0.000 2.634 272 S HA 0.236 4.706 4.470 0.000 0.000 0.261 272 S C 1.342 175.946 174.600 0.007 0.000 1.271 272 S CA -0.058 58.243 58.200 0.169 0.000 0.985 272 S CB 0.512 63.790 63.200 0.130 0.000 0.968 272 S HN 1.149 nan 8.310 nan 0.000 0.568 273 Y N 0.739 120.985 120.300 -0.091 0.000 2.256 273 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 273 Y C 1.453 177.093 175.900 -0.434 0.000 1.155 273 Y CA 1.485 59.453 58.100 -0.220 0.000 1.203 273 Y CB -1.014 37.250 38.460 -0.327 0.000 0.980 273 Y HN 0.664 nan 8.280 nan 0.000 0.530 274 D N -0.118 119.386 120.400 -1.493 0.000 2.352 274 D HA 0.091 4.731 4.640 0.000 0.000 0.232 274 D C 1.695 177.727 176.300 -0.447 0.000 1.055 274 D CA 0.648 53.880 54.000 -1.281 0.000 0.891 274 D CB -0.481 39.647 40.800 -1.121 0.000 0.897 274 D HN 0.646 nan 8.370 nan 0.000 0.529 275 G N 0.251 108.876 108.800 -0.291 0.000 2.136 275 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 275 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 275 G C -0.155 174.579 174.900 -0.275 0.000 0.989 275 G CA 0.142 45.122 45.100 -0.200 0.000 0.682 275 G HN 0.703 nan 8.290 nan 0.000 0.522 276 H N 0.302 119.167 119.070 -0.341 0.000 2.934 276 H HA 0.541 5.097 4.556 0.001 0.000 0.273 276 H C 0.921 175.936 175.328 -0.521 0.000 1.121 276 H CA -0.842 54.955 56.048 -0.420 0.000 1.451 276 H CB 0.184 29.769 29.762 -0.296 0.000 1.469 276 H HN 0.250 nan 8.280 nan 0.000 0.476 277 L N 5.807 126.819 121.223 -0.352 0.000 2.350 277 L HA 0.242 4.582 4.340 0.000 0.000 0.275 277 L C -0.831 175.598 176.870 -0.734 0.000 1.099 277 L CA -0.389 54.158 54.840 -0.488 0.000 0.808 277 L CB 0.638 42.525 42.059 -0.286 0.000 1.149 277 L HN 0.657 nan 8.230 nan 0.000 0.442 278 Y N 0.715 120.532 120.300 -0.804 0.000 2.492 278 Y HA 0.631 5.182 4.550 0.001 0.000 0.346 278 Y C -0.082 175.115 175.900 -1.172 0.000 0.997 278 Y CA -0.869 56.614 58.100 -1.028 0.000 1.025 278 Y CB 2.193 39.849 38.460 -1.339 0.000 1.263 278 Y HN 0.554 nan 8.280 nan 0.000 0.454 279 A N 4.319 126.375 122.820 -1.272 0.000 2.311 279 A HA 0.799 5.119 4.320 0.000 0.000 0.306 279 A C -1.413 175.572 177.584 -0.999 0.000 1.189 279 A CA -0.552 50.628 52.037 -1.428 0.000 0.791 279 A CB 0.333 17.990 19.000 -2.239 0.000 1.172 279 A HN 0.530 nan 8.150 nan 0.000 0.481 280 I N 2.517 122.603 120.570 -0.807 0.000 2.474 280 I HA 0.310 4.480 4.170 0.000 0.000 0.294 280 I C -0.331 175.492 176.117 -0.491 0.000 1.005 280 I CA -0.872 60.032 61.300 -0.659 0.000 1.113 280 I CB 1.578 39.231 38.000 -0.578 0.000 1.289 280 I HN 0.572 nan 8.210 nan 0.000 0.436 281 N N 6.995 125.454 118.700 -0.401 0.000 2.503 281 N HA 0.212 4.953 4.740 0.000 0.000 0.267 281 N C -1.738 173.691 175.510 -0.135 0.000 1.214 281 N CA -1.303 51.604 53.050 -0.238 0.000 0.959 281 N CB 0.869 39.248 38.487 -0.181 0.000 1.142 281 N HN 0.274 nan 8.380 nan 0.000 0.455 282 P HA -0.144 nan 4.420 nan 0.000 0.218 282 P C 0.579 178.103 177.300 0.373 0.000 1.146 282 P CA 1.209 64.471 63.100 0.270 0.000 0.813 282 P CB 0.143 31.961 31.700 0.197 0.000 0.778 283 D N -1.911 118.529 120.400 0.067 0.000 2.349 283 D HA 0.037 4.677 4.640 0.000 0.000 0.224 283 D C 1.455 177.420 176.300 -0.558 0.000 1.029 283 D CA 0.778 54.765 54.000 -0.022 0.000 0.879 283 D CB -0.820 39.952 40.800 -0.047 0.000 0.906 283 D HN 0.232 nan 8.370 nan 0.000 0.528 284 G N 0.217 108.366 108.800 -1.085 0.000 2.195 284 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 284 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 284 G C 0.496 174.866 174.900 -0.883 0.000 0.984 284 G CA 0.447 44.326 45.100 -2.035 0.000 0.633 284 G HN 0.770 nan 8.290 nan 0.000 0.525 285 T N -1.110 113.136 114.554 -0.514 0.000 2.910 285 T HA 0.576 4.927 4.350 0.000 0.000 0.293 285 T C 0.177 174.684 174.700 -0.322 0.000 1.015 285 T CA 0.179 62.114 62.100 -0.276 0.000 1.094 285 T CB 2.354 71.123 68.868 -0.165 0.000 0.968 285 T HN 0.454 nan 8.240 nan 0.000 0.521 286 E N 1.053 121.129 120.200 -0.208 0.000 2.360 286 E HA 0.117 4.467 4.350 0.000 0.000 0.269 286 E C 0.699 177.168 176.600 -0.219 0.000 1.022 286 E CA -0.397 55.814 56.400 -0.314 0.000 0.887 286 E CB 0.759 30.419 29.700 -0.066 0.000 0.990 286 E HN 0.816 nan 8.360 nan 0.000 0.426 287 K N 4.945 125.144 120.400 -0.335 0.000 2.141 287 K HA 0.070 4.391 4.320 0.000 0.000 0.202 287 K C -0.196 176.348 176.600 -0.093 0.000 1.045 287 K CA 0.571 56.741 56.287 -0.195 0.000 0.971 287 K CB 0.286 32.602 32.500 -0.305 0.000 0.795 287 K HN 0.629 nan 8.250 nan 0.000 0.459 288 W N 0.014 121.133 121.300 -0.302 0.000 2.982 288 W HA 0.292 4.952 4.660 0.001 0.000 0.344 288 W C -2.230 174.136 176.519 -0.255 0.000 1.215 288 W CA -1.036 56.122 57.345 -0.311 0.000 1.182 288 W CB 0.014 29.063 29.460 -0.685 0.000 1.437 288 W HN 0.092 nan 8.180 nan 0.000 0.570 289 N N 0.410 119.302 118.700 0.320 0.000 2.329 289 N HA 0.779 5.519 4.740 0.000 0.000 0.282 289 N C -2.382 173.318 175.510 0.316 0.000 1.198 289 N CA -0.579 52.534 53.050 0.106 0.000 0.790 289 N CB 3.074 41.468 38.487 -0.155 0.000 1.579 289 N HN 0.474 nan 8.380 nan 0.000 0.475 290 F N 0.297 120.240 119.950 -0.013 0.000 2.630 290 F HA 0.393 4.921 4.527 0.000 0.000 0.325 290 F C -1.320 174.257 175.800 -0.371 0.000 1.184 290 F CA -0.526 57.373 58.000 -0.169 0.000 1.011 290 F CB 1.976 40.866 39.000 -0.184 0.000 1.268 290 F HN 0.584 nan 8.300 nan 0.000 0.480 291 E N 3.648 123.109 120.200 -1.232 0.000 2.105 291 E HA 0.181 4.531 4.350 0.000 0.000 0.285 291 E C 0.604 176.451 176.600 -1.256 0.000 1.055 291 E CA 0.168 55.871 56.400 -1.162 0.000 0.843 291 E CB 1.272 30.392 29.700 -0.966 0.000 1.067 291 E HN 0.756 nan 8.360 nan 0.000 0.398 292 T N 0.220 114.270 114.554 -0.840 0.000 3.014 292 T HA 0.070 4.421 4.350 0.000 0.000 0.263 292 T C 1.559 176.081 174.700 -0.297 0.000 1.078 292 T CA 0.462 62.210 62.100 -0.587 0.000 1.135 292 T CB 0.038 68.479 68.868 -0.712 0.000 0.895 292 T HN 0.690 nan 8.240 nan 0.000 0.480 293 G N 0.537 109.172 108.800 -0.275 0.000 2.159 293 G HA2 -0.210 3.750 3.960 0.000 0.000 0.256 293 G HA3 -0.210 3.750 3.960 0.000 0.000 0.256 293 G C 0.141 175.049 174.900 0.012 0.000 0.977 293 G CA 0.125 45.152 45.100 -0.122 0.000 0.652 293 G HN 0.816 nan 8.290 nan 0.000 0.531 294 S N -0.029 115.692 115.700 0.036 0.000 2.605 294 S HA 0.549 5.019 4.470 0.000 0.000 0.308 294 S C -0.258 174.494 174.600 0.254 0.000 1.113 294 S CA -0.771 57.522 58.200 0.155 0.000 1.049 294 S CB 0.898 64.210 63.200 0.186 0.000 1.001 294 S HN 0.349 nan 8.310 nan 0.000 0.480 295 W N 4.060 125.358 121.300 -0.002 0.000 2.231 295 W HA 0.334 4.994 4.660 0.001 0.000 0.341 295 W C 0.488 177.062 176.519 0.090 0.000 1.298 295 W CA -0.858 56.501 57.345 0.023 0.000 1.266 295 W CB -0.136 29.371 29.460 0.078 0.000 1.172 295 W HN 0.534 nan 8.180 nan 0.000 0.568 296 I N 1.649 122.384 120.570 0.275 0.000 2.828 296 I HA 0.597 4.767 4.170 0.000 0.000 0.302 296 I C -0.403 175.873 176.117 0.265 0.000 1.101 296 I CA -0.989 60.476 61.300 0.275 0.000 1.031 296 I CB 2.292 40.451 38.000 0.265 0.000 1.231 296 I HN 0.400 nan 8.210 nan 0.000 0.427 297 I N 3.301 124.029 120.570 0.264 0.000 5.046 297 I HA 0.504 4.674 4.170 0.000 0.000 0.341 297 I C 0.728 176.970 176.117 0.209 0.000 1.257 297 I CA 0.400 61.837 61.300 0.229 0.000 1.421 297 I CB 0.685 38.816 38.000 0.219 0.000 1.495 297 I HN 0.775 nan 8.210 nan 0.000 0.518 298 A N 0.819 123.770 122.820 0.218 0.000 2.371 298 A HA 0.540 4.860 4.320 0.000 0.000 0.257 298 A C 0.407 178.102 177.584 0.185 0.000 1.089 298 A CA 0.414 52.560 52.037 0.181 0.000 0.794 298 A CB -0.123 18.980 19.000 0.170 0.000 1.029 298 A HN 0.334 nan 8.150 nan 0.000 0.488 299 T N 2.576 117.207 114.554 0.128 0.000 2.913 299 T HA 0.458 4.808 4.350 0.000 0.000 0.297 299 T C -2.082 172.625 174.700 0.012 0.000 1.029 299 T CA -1.404 60.753 62.100 0.095 0.000 1.104 299 T CB 0.238 69.151 68.868 0.075 0.000 0.964 299 T HN 0.559 nan 8.240 nan 0.000 0.532 300 P HA 0.354 nan 4.420 nan 0.000 0.274 300 P C -0.838 176.369 177.300 -0.154 0.000 1.246 300 P CA -0.411 62.456 63.100 -0.389 0.000 0.795 300 P CB 0.700 31.807 31.700 -0.989 0.000 1.006 301 V N -0.902 118.969 119.914 -0.071 0.000 3.040 301 V HA 0.714 4.835 4.120 0.000 0.000 0.312 301 V C -0.509 175.606 176.094 0.035 0.000 1.115 301 V CA -1.092 61.206 62.300 -0.004 0.000 0.998 301 V CB 2.205 34.068 31.823 0.068 0.000 1.042 301 V HN 0.562 nan 8.190 nan 0.000 0.433 302 I N 1.679 122.207 120.570 -0.070 0.000 2.730 302 I HA 0.655 4.826 4.170 0.000 0.000 0.298 302 I C -1.194 174.911 176.117 -0.020 0.000 1.089 302 I CA -0.364 60.889 61.300 -0.078 0.000 1.041 302 I CB 2.344 40.167 38.000 -0.294 0.000 1.235 302 I HN 1.134 nan 8.210 nan 0.000 0.423 303 D N 4.432 124.917 120.400 0.141 0.000 2.494 303 D HA 0.233 4.874 4.640 0.000 0.000 0.259 303 D C 0.354 176.784 176.300 0.215 0.000 1.109 303 D CA -0.355 53.767 54.000 0.204 0.000 1.040 303 D CB 0.595 41.540 40.800 0.243 0.000 1.175 303 D HN 0.328 nan 8.370 nan 0.000 0.584 304 E N -0.547 119.786 120.200 0.221 0.000 2.401 304 E HA -0.107 4.243 4.350 0.000 0.000 0.199 304 E C 0.416 177.103 176.600 0.144 0.000 1.023 304 E CA 0.570 57.090 56.400 0.200 0.000 0.859 304 E CB -0.561 29.216 29.700 0.128 0.000 0.780 304 E HN 0.528 nan 8.360 nan 0.000 0.523 305 N N -0.483 118.290 118.700 0.121 0.000 2.280 305 N HA 0.087 4.828 4.740 0.000 0.000 0.192 305 N C 0.958 176.488 175.510 0.034 0.000 1.109 305 N CA 0.308 53.415 53.050 0.095 0.000 0.855 305 N CB 0.839 39.413 38.487 0.145 0.000 0.974 305 N HN 0.187 nan 8.380 nan 0.000 0.482 306 G N 0.576 109.395 108.800 0.031 0.000 2.179 306 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 306 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 306 G C 0.275 175.078 174.900 -0.160 0.000 0.977 306 G CA 0.254 45.339 45.100 -0.025 0.000 0.641 306 G HN 0.294 nan 8.290 nan 0.000 0.533 307 T N 1.262 115.658 114.554 -0.264 0.000 2.888 307 T HA 0.491 4.842 4.350 0.000 0.000 0.301 307 T C 0.700 175.126 174.700 -0.458 0.000 1.001 307 T CA 0.430 62.178 62.100 -0.587 0.000 1.147 307 T CB 1.182 69.507 68.868 -0.905 0.000 0.931 307 T HN 0.335 nan 8.240 nan 0.000 0.541 308 I N 3.093 123.350 120.570 -0.522 0.000 2.412 308 I HA 0.401 4.572 4.170 0.000 0.000 0.296 308 I C -0.929 174.948 176.117 -0.401 0.000 0.987 308 I CA -0.943 60.146 61.300 -0.351 0.000 1.180 308 I CB 1.227 39.032 38.000 -0.325 0.000 1.340 308 I HN 0.568 nan 8.210 nan 0.000 0.455 309 Y N 5.151 125.374 120.300 -0.127 0.000 2.376 309 Y HA 0.496 5.046 4.550 0.000 0.000 0.340 309 Y C -0.757 175.118 175.900 -0.042 0.000 0.965 309 Y CA -0.807 57.257 58.100 -0.060 0.000 1.078 309 Y CB 1.298 39.584 38.460 -0.289 0.000 1.193 309 Y HN 0.280 nan 8.280 nan 0.000 0.452 310 F N 1.811 121.963 119.950 0.336 0.000 2.347 310 F HA 0.580 5.107 4.527 0.001 0.000 0.366 310 F C 0.788 176.862 175.800 0.457 0.000 1.107 310 F CA -0.968 57.242 58.000 0.351 0.000 1.058 310 F CB 1.442 40.603 39.000 0.269 0.000 1.236 310 F HN 0.650 nan 8.300 nan 0.000 0.456 311 G N 1.696 110.868 108.800 0.619 0.000 2.390 311 G HA2 0.477 4.437 3.960 0.000 0.000 0.270 311 G HA3 0.477 4.437 3.960 0.000 0.000 0.270 311 G C -0.162 175.026 174.900 0.480 0.000 1.211 311 G CA -0.399 45.079 45.100 0.631 0.000 0.842 311 G HN 0.566 nan 8.290 nan 0.000 0.519 312 T N -0.525 114.293 114.554 0.440 0.000 2.944 312 T HA 0.369 4.719 4.350 0.000 0.000 0.284 312 T C 1.352 176.220 174.700 0.279 0.000 1.010 312 T CA -0.807 61.504 62.100 0.352 0.000 1.025 312 T CB 2.087 71.164 68.868 0.348 0.000 1.079 312 T HN 0.435 nan 8.240 nan 0.000 0.516 313 R N 0.691 121.344 120.500 0.254 0.000 2.115 313 R HA -0.053 4.287 4.340 0.000 0.000 0.230 313 R C 1.384 177.778 176.300 0.156 0.000 1.111 313 R CA 1.657 57.880 56.100 0.205 0.000 0.976 313 R CB -0.434 29.995 30.300 0.216 0.000 0.870 313 R HN 0.833 nan 8.270 nan 0.000 0.445 314 N N -0.523 118.265 118.700 0.147 0.000 2.421 314 N HA 0.063 4.803 4.740 0.000 0.000 0.201 314 N C 0.797 176.373 175.510 0.110 0.000 1.198 314 N CA 0.746 53.858 53.050 0.103 0.000 0.838 314 N CB 0.734 39.265 38.487 0.073 0.000 1.011 314 N HN 0.254 nan 8.380 nan 0.000 0.463 315 G N -1.001 107.888 108.800 0.149 0.000 2.241 315 G HA2 -0.315 3.646 3.960 0.000 0.000 0.244 315 G HA3 -0.315 3.646 3.960 0.000 0.000 0.244 315 G C 0.125 175.133 174.900 0.180 0.000 0.998 315 G CA 0.270 45.464 45.100 0.157 0.000 0.621 315 G HN 0.476 nan 8.290 nan 0.000 0.519 316 K N -0.341 120.145 120.400 0.144 0.000 2.179 316 K HA 0.736 5.056 4.320 0.000 0.000 0.238 316 K C -0.178 176.553 176.600 0.217 0.000 1.033 316 K CA -0.076 56.235 56.287 0.040 0.000 0.926 316 K CB 0.737 33.168 32.500 -0.116 0.000 1.151 316 K HN 0.674 nan 8.250 nan 0.000 0.492 317 F N -1.558 118.321 119.950 -0.119 0.000 2.641 317 F HA 0.427 4.954 4.527 0.001 0.000 0.308 317 F C -1.871 173.766 175.800 -0.271 0.000 1.105 317 F CA -1.301 56.685 58.000 -0.023 0.000 0.964 317 F CB 0.641 39.577 39.000 -0.108 0.000 1.294 317 F HN 0.264 nan 8.300 nan 0.000 0.442 318 Y N 2.080 122.523 120.300 0.238 0.000 2.352 318 Y HA 0.768 5.318 4.550 0.000 0.000 0.339 318 Y C 0.080 176.109 175.900 0.215 0.000 0.992 318 Y CA -1.018 57.144 58.100 0.103 0.000 1.100 318 Y CB 2.008 40.537 38.460 0.115 0.000 1.192 318 Y HN 1.014 nan 8.280 nan 0.000 0.458 319 A N 4.032 126.972 122.820 0.200 0.000 2.318 319 A HA 0.790 5.111 4.320 0.000 0.000 0.324 319 A C -1.557 176.141 177.584 0.191 0.000 1.170 319 A CA -0.619 51.491 52.037 0.121 0.000 0.810 319 A CB 0.451 19.640 19.000 0.315 0.000 1.198 319 A HN 0.601 nan 8.150 nan 0.000 0.484 320 L N 2.704 123.918 121.223 -0.016 0.000 2.305 320 L HA 0.607 4.947 4.340 0.000 0.000 0.284 320 L C -0.724 176.079 176.870 -0.111 0.000 1.013 320 L CA 0.160 55.003 54.840 0.005 0.000 0.819 320 L CB 0.665 42.665 42.059 -0.097 0.000 1.227 320 L HN 0.617 nan 8.230 nan 0.000 0.417 321 F N 2.732 122.665 119.950 -0.028 0.000 2.483 321 F HA 0.596 5.123 4.527 0.001 0.000 0.329 321 F C 0.635 176.450 175.800 0.026 0.000 1.064 321 F CA -0.522 57.464 58.000 -0.023 0.000 0.986 321 F CB 1.601 40.607 39.000 0.009 0.000 1.218 321 F HN 0.630 nan 8.300 nan 0.000 0.484 322 N N 0.000 118.822 118.700 0.203 0.000 1.763 322 N HA 0.000 4.740 4.740 0.000 0.000 0.220 322 N CA 0.000 53.162 53.050 0.186 0.000 0.885 322 N CB 0.000 38.579 38.487 0.154 0.000 1.341 322 N HN 0.000 nan 8.380 nan 0.000 0.667