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 1fqo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.375 176.300 0.125 0.000 1.140 1 M CA 0.000 55.365 55.300 0.109 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 R N 2.170 122.682 120.500 0.021 0.000 2.514 2 R HA 0.804 5.146 4.340 0.003 0.000 0.301 2 R C -1.500 174.620 176.300 -0.299 0.000 0.962 2 R CA -0.761 55.314 56.100 -0.042 0.000 0.882 2 R CB 2.294 32.582 30.300 -0.020 0.000 1.143 2 R HN 0.706 nan 8.270 nan 0.000 0.452 3 L N 4.289 125.160 121.223 -0.587 0.000 2.376 3 L HA 0.476 4.818 4.340 0.003 0.000 0.275 3 L C -1.171 175.352 176.870 -0.579 0.000 0.987 3 L CA -0.758 53.612 54.840 -0.783 0.000 0.828 3 L CB 1.390 42.580 42.059 -1.448 0.000 1.249 3 L HN 0.513 nan 8.230 nan 0.000 0.409 4 I N 6.981 127.227 120.570 -0.540 0.000 2.307 4 I HA 0.325 4.497 4.170 0.003 0.000 0.287 4 I C -2.198 173.682 176.117 -0.395 0.000 1.054 4 I CA -2.432 58.540 61.300 -0.547 0.000 1.218 4 I CB 0.713 38.099 38.000 -1.024 0.000 1.398 4 I HN 0.415 nan 8.210 nan 0.000 0.475 5 P HA 0.395 nan 4.420 nan 0.000 0.283 5 P C -0.513 176.710 177.300 -0.128 0.000 1.412 5 P CA -0.126 62.879 63.100 -0.158 0.000 0.912 5 P CB 1.029 32.687 31.700 -0.069 0.000 1.132 6 L N 2.321 123.464 121.223 -0.133 0.000 2.347 6 L HA 0.481 4.823 4.340 0.003 0.000 0.268 6 L C 1.744 178.584 176.870 -0.050 0.000 1.019 6 L CA -0.536 54.253 54.840 -0.084 0.000 0.806 6 L CB 0.729 42.735 42.059 -0.088 0.000 1.339 6 L HN 0.124 nan 8.230 nan 0.000 0.463 7 T N -2.168 112.371 114.554 -0.025 0.000 3.045 7 T HA 0.057 4.409 4.350 0.003 0.000 0.239 7 T C 0.491 175.185 174.700 -0.010 0.000 1.008 7 T CA 0.630 62.721 62.100 -0.015 0.000 1.143 7 T CB 0.203 69.069 68.868 -0.004 0.000 0.894 7 T HN 0.774 nan 8.240 nan 0.000 0.451 8 T N -0.934 113.619 114.554 -0.002 0.000 2.940 8 T HA 0.775 5.127 4.350 0.003 0.000 0.288 8 T C 1.412 176.117 174.700 0.007 0.000 1.045 8 T CA -0.283 61.820 62.100 0.005 0.000 1.018 8 T CB 1.749 70.624 68.868 0.012 0.000 1.151 8 T HN 0.022 nan 8.240 nan 0.000 0.529 9 A N 0.079 122.906 122.820 0.012 0.000 2.019 9 A HA 0.012 4.334 4.320 0.003 0.000 0.219 9 A C 2.157 179.755 177.584 0.024 0.000 1.164 9 A CA 1.758 53.805 52.037 0.016 0.000 0.644 9 A CB -1.065 17.948 19.000 0.022 0.000 0.805 9 A HN 0.931 nan 8.150 nan 0.000 0.449 10 E N -0.032 120.184 120.200 0.027 0.000 2.072 10 E HA -0.163 4.189 4.350 0.003 0.000 0.191 10 E C 2.195 178.822 176.600 0.044 0.000 0.985 10 E CA 1.526 57.946 56.400 0.033 0.000 0.801 10 E CB -0.228 29.490 29.700 0.030 0.000 0.750 10 E HN 0.723 nan 8.360 nan 0.000 0.452 11 Q N -0.582 119.245 119.800 0.045 0.000 2.084 11 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 11 Q C 2.242 178.299 176.000 0.096 0.000 0.978 11 Q CA 1.477 57.321 55.803 0.067 0.000 0.844 11 Q CB -0.003 28.765 28.738 0.050 0.000 0.898 11 Q HN 0.184 nan 8.270 nan 0.000 0.426 12 V N 0.489 120.438 119.914 0.058 0.000 2.287 12 V HA -0.255 3.867 4.120 0.003 0.000 0.248 12 V C 2.223 178.377 176.094 0.100 0.000 1.053 12 V CA 2.094 64.429 62.300 0.059 0.000 1.027 12 V CB -1.193 30.631 31.823 0.003 0.000 0.646 12 V HN 0.565 nan 8.190 nan 0.000 0.447 13 G N -0.536 108.301 108.800 0.061 0.000 2.418 13 G HA2 -0.329 3.633 3.960 0.003 0.000 0.217 13 G HA3 -0.329 3.633 3.960 0.003 0.000 0.217 13 G C 1.609 176.551 174.900 0.070 0.000 1.158 13 G CA 1.183 46.309 45.100 0.044 0.000 0.771 13 G HN 0.456 nan 8.290 nan 0.000 0.545 14 K N -0.337 120.115 120.400 0.087 0.000 2.097 14 K HA -0.078 4.245 4.320 0.003 0.000 0.205 14 K C 1.955 178.614 176.600 0.098 0.000 1.050 14 K CA 0.991 57.325 56.287 0.079 0.000 0.938 14 K CB -0.478 32.066 32.500 0.073 0.000 0.718 14 K HN 0.482 nan 8.250 nan 0.000 0.442 15 W N 0.324 121.624 121.300 0.001 0.000 2.409 15 W HA -0.061 4.600 4.660 0.002 0.000 0.299 15 W C 1.922 178.457 176.519 0.025 0.000 1.203 15 W CA 2.057 59.406 57.345 0.008 0.000 1.298 15 W CB -0.341 29.110 29.460 -0.015 0.000 1.127 15 W HN 0.118 nan 8.180 nan 0.000 0.528 16 A N 0.593 123.616 122.820 0.338 0.000 1.877 16 A HA -0.098 4.224 4.320 0.003 0.000 0.216 16 A C 2.052 179.676 177.584 0.066 0.000 1.186 16 A CA 2.522 54.699 52.037 0.233 0.000 0.620 16 A CB -1.575 17.518 19.000 0.154 0.000 0.822 16 A HN 0.365 nan 8.150 nan 0.000 0.443 17 A N -0.217 122.620 122.820 0.028 0.000 1.883 17 A HA -0.218 4.104 4.320 0.003 0.000 0.217 17 A C 2.267 179.834 177.584 -0.029 0.000 1.186 17 A CA 1.990 54.033 52.037 0.011 0.000 0.624 17 A CB -0.558 18.459 19.000 0.028 0.000 0.822 17 A HN 0.570 nan 8.150 nan 0.000 0.444 18 R N -1.485 118.962 120.500 -0.089 0.000 2.096 18 R HA -0.204 4.138 4.340 0.003 0.000 0.235 18 R C 2.245 178.407 176.300 -0.230 0.000 1.127 18 R CA 1.716 57.718 56.100 -0.165 0.000 0.968 18 R CB -0.489 29.677 30.300 -0.223 0.000 0.861 18 R HN 0.800 nan 8.270 nan 0.000 0.440 19 H N 0.206 119.036 119.070 -0.399 0.000 2.357 19 H HA -0.060 4.498 4.556 0.003 0.000 0.301 19 H C 2.020 177.243 175.328 -0.175 0.000 1.082 19 H CA 1.828 57.641 56.048 -0.392 0.000 1.342 19 H CB 0.091 29.546 29.762 -0.512 0.000 1.389 19 H HN 0.243 nan 8.280 nan 0.000 0.511 20 I N 0.210 120.740 120.570 -0.067 0.000 2.252 20 I HA -0.241 3.931 4.170 0.003 0.000 0.245 20 I C 2.621 178.625 176.117 -0.188 0.000 1.102 20 I CA 0.718 61.982 61.300 -0.060 0.000 1.385 20 I CB -0.108 37.924 38.000 0.054 0.000 1.064 20 I HN 0.073 nan 8.210 nan 0.000 0.414 21 V N 1.174 120.993 119.914 -0.158 0.000 2.295 21 V HA -0.298 3.824 4.120 0.003 0.000 0.246 21 V C 1.876 177.822 176.094 -0.246 0.000 1.049 21 V CA 2.418 64.600 62.300 -0.196 0.000 1.024 21 V CB -0.998 30.751 31.823 -0.124 0.000 0.648 21 V HN 0.489 nan 8.190 nan 0.000 0.447 22 N N -0.419 118.135 118.700 -0.243 0.000 2.309 22 N HA -0.133 4.609 4.740 0.003 0.000 0.182 22 N C 1.983 177.344 175.510 -0.248 0.000 1.018 22 N CA 0.629 53.542 53.050 -0.229 0.000 0.876 22 N CB -0.089 38.264 38.487 -0.224 0.000 0.972 22 N HN 0.300 nan 8.380 nan 0.000 0.434 23 R N 0.944 121.249 120.500 -0.324 0.000 2.073 23 R HA 0.059 4.401 4.340 0.003 0.000 0.229 23 R C 2.100 178.180 176.300 -0.366 0.000 1.120 23 R CA 0.705 56.650 56.100 -0.257 0.000 0.967 23 R CB -0.698 29.498 30.300 -0.173 0.000 0.862 23 R HN 0.340 nan 8.270 nan 0.000 0.436 24 I N 1.425 121.580 120.570 -0.693 0.000 2.163 24 I HA -0.277 3.896 4.170 0.003 0.000 0.240 24 I C 1.740 177.670 176.117 -0.311 0.000 1.081 24 I CA 1.195 61.994 61.300 -0.836 0.000 1.353 24 I CB -0.422 37.085 38.000 -0.821 0.000 1.054 24 I HN 0.105 nan 8.210 nan 0.000 0.407 25 N N 1.222 119.773 118.700 -0.248 0.000 2.166 25 N HA -0.132 4.610 4.740 0.003 0.000 0.186 25 N C 1.808 177.269 175.510 -0.082 0.000 1.019 25 N CA 1.600 54.565 53.050 -0.142 0.000 0.856 25 N CB -0.354 38.050 38.487 -0.138 0.000 0.993 25 N HN 0.364 nan 8.380 nan 0.000 0.426 26 A N -0.253 122.522 122.820 -0.075 0.000 2.014 26 A HA -0.041 4.281 4.320 0.003 0.000 0.218 26 A C 1.993 179.593 177.584 0.027 0.000 1.163 26 A CA 0.516 52.537 52.037 -0.028 0.000 0.652 26 A CB -0.655 18.330 19.000 -0.024 0.000 0.808 26 A HN 0.281 nan 8.150 nan 0.000 0.449 27 F N -0.113 119.776 119.950 -0.102 0.000 2.234 27 F HA 0.087 4.615 4.527 0.001 0.000 0.296 27 F C 0.589 176.359 175.800 -0.052 0.000 1.089 27 F CA 1.245 59.215 58.000 -0.050 0.000 1.343 27 F CB -0.009 39.003 39.000 0.021 0.000 1.040 27 F HN 0.162 nan 8.300 nan 0.000 0.498 28 K N 0.951 121.380 120.400 0.047 0.000 3.619 28 K HA -0.147 4.175 4.320 0.003 0.000 0.275 28 K C -2.519 174.089 176.600 0.014 0.000 0.993 28 K CA 0.236 56.510 56.287 -0.021 0.000 0.787 28 K CB -1.831 30.610 32.500 -0.099 0.000 1.431 28 K HN 0.242 nan 8.250 nan 0.000 0.451 29 P HA -0.025 nan 4.420 nan 0.000 0.268 29 P C 0.055 177.383 177.300 0.047 0.000 1.205 29 P CA 0.265 63.559 63.100 0.323 0.000 0.771 29 P CB 1.141 33.092 31.700 0.418 0.000 0.858 30 T N -1.753 112.761 114.554 -0.067 0.000 2.910 30 T HA 0.586 4.938 4.350 0.003 0.000 0.287 30 T C 1.223 175.662 174.700 -0.435 0.000 1.050 30 T CA -0.325 61.546 62.100 -0.382 0.000 1.011 30 T CB 1.191 69.941 68.868 -0.197 0.000 1.195 30 T HN 0.244 nan 8.240 nan 0.000 0.540 31 A N 0.060 122.560 122.820 -0.533 0.000 2.121 31 A HA 0.050 4.373 4.320 0.003 0.000 0.218 31 A C 1.517 179.127 177.584 0.044 0.000 1.154 31 A CA 1.192 53.188 52.037 -0.067 0.000 0.679 31 A CB -0.689 18.350 19.000 0.064 0.000 0.795 31 A HN 0.876 nan 8.150 nan 0.000 0.458 32 D N -1.537 118.863 120.400 0.000 0.000 2.369 32 D HA 0.083 4.726 4.640 0.003 0.000 0.211 32 D C 0.686 177.038 176.300 0.087 0.000 1.077 32 D CA 0.165 54.193 54.000 0.046 0.000 0.842 32 D CB 0.280 41.087 40.800 0.013 0.000 0.947 32 D HN 0.416 nan 8.370 nan 0.000 0.509 33 R N 1.437 122.004 120.500 0.112 0.000 2.924 33 R HA 0.160 4.502 4.340 0.003 0.000 0.233 33 R C -3.116 173.391 176.300 0.345 0.000 1.685 33 R CA -0.943 55.281 56.100 0.208 0.000 1.462 33 R CB 1.601 31.959 30.300 0.097 0.000 1.542 33 R HN -0.124 nan 8.270 nan 0.000 0.667 34 P HA 0.114 nan 4.420 nan 0.000 0.276 34 P C -0.885 176.586 177.300 0.285 0.000 1.252 34 P CA -0.391 62.904 63.100 0.325 0.000 0.802 34 P CB 0.782 32.618 31.700 0.226 0.000 1.035 35 F N 1.350 121.273 119.950 -0.046 0.000 2.410 35 F HA 0.308 4.839 4.527 0.007 0.000 0.349 35 F C -0.526 175.242 175.800 -0.054 0.000 1.117 35 F CA -0.445 57.335 58.000 -0.367 0.000 1.104 35 F CB 0.821 39.553 39.000 -0.445 0.000 1.122 35 F HN -0.045 nan 8.300 nan 0.000 0.483 36 V N 8.010 127.797 119.914 -0.211 0.000 2.350 36 V HA 0.299 4.421 4.120 0.003 0.000 0.276 36 V C -0.205 175.686 176.094 -0.339 0.000 1.028 36 V CA -0.749 61.397 62.300 -0.255 0.000 0.860 36 V CB 1.219 32.847 31.823 -0.326 0.000 0.990 36 V HN 0.655 nan 8.190 nan 0.000 0.453 37 L N 4.381 125.543 121.223 -0.100 0.000 2.305 37 L HA 0.748 5.090 4.340 0.003 0.000 0.284 37 L C 0.595 177.339 176.870 -0.209 0.000 1.013 37 L CA -0.275 54.534 54.840 -0.051 0.000 0.819 37 L CB 1.569 43.748 42.059 0.200 0.000 1.227 37 L HN 0.789 nan 8.230 nan 0.000 0.417 38 G N 5.371 113.838 108.800 -0.554 0.000 2.348 38 G HA2 0.633 4.596 3.960 0.003 0.000 0.312 38 G HA3 0.633 4.596 3.960 0.003 0.000 0.312 38 G C -0.988 173.657 174.900 -0.424 0.000 1.126 38 G CA -0.410 43.969 45.100 -1.202 0.000 0.865 38 G HN 0.481 nan 8.290 nan 0.000 0.474 39 L N 3.254 124.449 121.223 -0.047 0.000 2.371 39 L HA 0.637 4.979 4.340 0.003 0.000 0.262 39 L C -2.274 174.697 176.870 0.168 0.000 1.006 39 L CA -1.978 52.932 54.840 0.116 0.000 0.818 39 L CB 3.466 45.582 42.059 0.096 0.000 1.354 39 L HN 0.388 nan 8.230 nan 0.000 0.415 40 P HA 0.502 nan 4.420 nan 0.000 0.291 40 P C -1.368 175.806 177.300 -0.211 0.000 1.304 40 P CA -0.432 62.608 63.100 -0.100 0.000 0.929 40 P CB 2.587 34.218 31.700 -0.115 0.000 1.317 41 T N -3.924 110.284 114.554 -0.577 0.000 2.768 41 T HA 0.803 5.155 4.350 0.003 0.000 0.268 41 T C 0.413 174.631 174.700 -0.804 0.000 0.969 41 T CA -0.231 61.215 62.100 -1.091 0.000 1.008 41 T CB 0.499 68.285 68.868 -1.804 0.000 1.371 41 T HN 0.858 nan 8.240 nan 0.000 0.587 42 G N -1.113 107.126 108.800 -0.935 0.000 2.566 42 G HA2 0.280 4.242 3.960 0.003 0.000 0.599 42 G HA3 0.280 4.242 3.960 0.003 0.000 0.599 42 G C 0.613 175.483 174.900 -0.051 0.000 1.292 42 G CA -0.002 44.911 45.100 -0.312 0.000 0.922 42 G HN 1.428 nan 8.290 nan 0.000 0.514 43 G N -1.411 107.521 108.800 0.220 0.000 2.430 43 G HA2 0.181 4.143 3.960 0.003 0.000 0.216 43 G HA3 0.181 4.143 3.960 0.003 0.000 0.216 43 G C 1.840 176.842 174.900 0.170 0.000 1.146 43 G CA 2.327 47.602 45.100 0.291 0.000 0.793 43 G HN 1.270 nan 8.290 nan 0.000 0.537 44 T N 2.183 116.797 114.554 0.100 0.000 2.665 44 T HA -0.109 4.243 4.350 0.003 0.000 0.268 44 T C 0.083 174.787 174.700 0.007 0.000 1.035 44 T CA 1.618 63.743 62.100 0.041 0.000 1.151 44 T CB -0.889 67.980 68.868 0.002 0.000 0.862 44 T HN 0.360 nan 8.240 nan 0.000 0.438 45 P HA 0.152 nan 4.420 nan 0.000 0.249 45 P C 1.192 178.453 177.300 -0.065 0.000 1.241 45 P CA 0.325 63.337 63.100 -0.147 0.000 0.781 45 P CB -0.144 31.363 31.700 -0.321 0.000 1.088 46 M N 0.790 120.457 119.600 0.111 0.000 2.065 46 M HA -0.104 4.378 4.480 0.003 0.000 0.259 46 M C 2.148 178.498 176.300 0.083 0.000 1.069 46 M CA 2.518 57.912 55.300 0.157 0.000 1.110 46 M CB -2.293 30.400 32.600 0.154 0.000 1.328 46 M HN 0.129 nan 8.290 nan 0.000 0.405 47 T N -3.108 111.470 114.554 0.040 0.000 2.915 47 T HA -0.073 4.279 4.350 0.003 0.000 0.269 47 T C 1.692 176.394 174.700 0.004 0.000 1.071 47 T CA 1.773 63.891 62.100 0.028 0.000 1.132 47 T CB -0.742 68.142 68.868 0.027 0.000 0.878 47 T HN 0.309 nan 8.240 nan 0.000 0.479 48 T N 0.663 115.178 114.554 -0.066 0.000 2.896 48 T HA 0.066 4.418 4.350 0.003 0.000 0.263 48 T C 1.424 176.047 174.700 -0.128 0.000 1.050 48 T CA 0.808 62.831 62.100 -0.128 0.000 1.140 48 T CB -0.421 68.295 68.868 -0.253 0.000 0.877 48 T HN 0.385 nan 8.240 nan 0.000 0.457 49 Y N 1.518 121.782 120.300 -0.060 0.000 2.242 49 Y HA 0.045 4.597 4.550 0.003 0.000 0.291 49 Y C 2.442 178.348 175.900 0.010 0.000 1.137 49 Y CA 0.511 58.556 58.100 -0.091 0.000 1.181 49 Y CB -0.390 38.005 38.460 -0.109 0.000 0.989 49 Y HN 0.016 nan 8.280 nan 0.000 0.527 50 K N 0.148 120.641 120.400 0.156 0.000 2.009 50 K HA -0.137 4.185 4.320 0.003 0.000 0.210 50 K C 2.341 178.994 176.600 0.089 0.000 1.049 50 K CA 1.474 57.817 56.287 0.093 0.000 0.929 50 K CB -0.691 31.844 32.500 0.058 0.000 0.714 50 K HN 0.221 nan 8.250 nan 0.000 0.440 51 A N 0.316 123.182 122.820 0.076 0.000 1.930 51 A HA -0.106 4.216 4.320 0.003 0.000 0.217 51 A C 2.179 179.833 177.584 0.118 0.000 1.175 51 A CA 1.265 53.347 52.037 0.075 0.000 0.627 51 A CB -0.614 18.417 19.000 0.051 0.000 0.815 51 A HN 0.243 nan 8.150 nan 0.000 0.443 52 L N -0.532 120.784 121.223 0.154 0.000 2.017 52 L HA -0.177 4.166 4.340 0.003 0.000 0.208 52 L C 2.569 179.650 176.870 0.351 0.000 1.073 52 L CA 1.310 56.310 54.840 0.266 0.000 0.745 52 L CB -0.525 41.698 42.059 0.273 0.000 0.894 52 L HN 0.263 nan 8.230 nan 0.000 0.432 53 V N -0.255 119.844 119.914 0.309 0.000 2.332 53 V HA -0.300 3.822 4.120 0.003 0.000 0.248 53 V C 2.339 178.556 176.094 0.206 0.000 1.055 53 V CA 1.824 64.285 62.300 0.268 0.000 1.038 53 V CB -0.541 31.372 31.823 0.150 0.000 0.651 53 V HN 0.461 nan 8.190 nan 0.000 0.450 54 E N -0.209 120.072 120.200 0.135 0.000 2.023 54 E HA -0.253 4.099 4.350 0.003 0.000 0.196 54 E C 2.256 178.913 176.600 0.096 0.000 1.003 54 E CA 1.765 58.215 56.400 0.084 0.000 0.809 54 E CB -0.278 29.456 29.700 0.055 0.000 0.755 54 E HN 0.514 nan 8.360 nan 0.000 0.449 55 M N 0.095 119.767 119.600 0.120 0.000 2.195 55 M HA -0.211 4.271 4.480 0.003 0.000 0.260 55 M C 2.395 178.773 176.300 0.131 0.000 1.066 55 M CA 1.344 56.705 55.300 0.101 0.000 1.089 55 M CB -0.479 32.180 32.600 0.098 0.000 1.377 55 M HN 0.288 nan 8.290 nan 0.000 0.411 56 H N 0.947 120.103 119.070 0.143 0.000 2.307 56 H HA -0.083 4.475 4.556 0.004 0.000 0.303 56 H C 1.686 177.064 175.328 0.083 0.000 1.073 56 H CA 1.426 57.566 56.048 0.154 0.000 1.338 56 H CB 0.116 30.059 29.762 0.302 0.000 1.389 56 H HN 0.305 nan 8.280 nan 0.000 0.503 57 K N 0.265 120.617 120.400 -0.080 0.000 2.280 57 K HA -0.023 4.299 4.320 0.003 0.000 0.202 57 K C 1.861 178.391 176.600 -0.117 0.000 1.047 57 K CA 0.675 56.870 56.287 -0.154 0.000 0.942 57 K CB 0.113 32.595 32.500 -0.030 0.000 0.739 57 K HN 0.263 nan 8.250 nan 0.000 0.457 58 A N 0.337 123.117 122.820 -0.067 0.000 2.251 58 A HA 0.216 4.538 4.320 0.003 0.000 0.209 58 A C 1.293 178.838 177.584 -0.065 0.000 1.187 58 A CA 0.669 52.676 52.037 -0.050 0.000 0.823 58 A CB -0.169 18.819 19.000 -0.020 0.000 0.846 58 A HN 0.370 nan 8.150 nan 0.000 0.486 59 G N -1.066 107.671 108.800 -0.105 0.000 2.143 59 G HA2 -0.323 3.639 3.960 0.003 0.000 0.248 59 G HA3 -0.323 3.639 3.960 0.003 0.000 0.248 59 G C 0.637 175.501 174.900 -0.061 0.000 0.991 59 G CA 0.734 45.776 45.100 -0.096 0.000 0.689 59 G HN 0.525 nan 8.290 nan 0.000 0.522 60 Q N -1.074 118.701 119.800 -0.041 0.000 2.354 60 Q HA 0.414 4.756 4.340 0.003 0.000 0.203 60 Q C 0.924 176.888 176.000 -0.061 0.000 0.933 60 Q CA 1.397 57.176 55.803 -0.041 0.000 0.901 60 Q CB 0.685 29.406 28.738 -0.028 0.000 1.007 60 Q HN 0.735 nan 8.270 nan 0.000 0.495 61 V N -1.737 118.151 119.914 -0.043 0.000 3.049 61 V HA 0.596 4.719 4.120 0.003 0.000 0.309 61 V C -0.911 175.133 176.094 -0.084 0.000 1.148 61 V CA -1.135 61.073 62.300 -0.153 0.000 0.990 61 V CB 2.066 33.713 31.823 -0.294 0.000 1.039 61 V HN -0.156 nan 8.190 nan 0.000 0.430 62 S N 0.694 116.238 115.700 -0.259 0.000 2.594 62 S HA 0.703 5.175 4.470 0.003 0.000 0.296 62 S C -0.656 173.722 174.600 -0.370 0.000 1.124 62 S CA -0.409 57.714 58.200 -0.128 0.000 1.011 62 S CB 0.970 64.151 63.200 -0.032 0.000 1.016 62 S HN 0.527 nan 8.310 nan 0.000 0.485 63 F N 3.227 123.145 119.950 -0.052 0.000 2.660 63 F HA 0.337 4.866 4.527 0.003 0.000 0.302 63 F C 1.958 177.697 175.800 -0.101 0.000 1.103 63 F CA -0.388 57.570 58.000 -0.071 0.000 1.340 63 F CB 0.189 39.114 39.000 -0.125 0.000 1.048 63 F HN 0.515 nan 8.300 nan 0.000 0.551 64 K N 0.914 121.289 120.400 -0.041 0.000 2.044 64 K HA -0.210 4.112 4.320 0.003 0.000 0.210 64 K C 0.542 176.945 176.600 -0.327 0.000 1.049 64 K CA 1.979 58.137 56.287 -0.215 0.000 0.927 64 K CB -0.545 31.768 32.500 -0.312 0.000 0.713 64 K HN 0.385 nan 8.250 nan 0.000 0.443 65 H N -1.005 118.097 119.070 0.054 0.000 2.524 65 H HA 0.352 4.910 4.556 0.004 0.000 0.297 65 H C -1.218 174.174 175.328 0.106 0.000 1.115 65 H CA -0.615 55.480 56.048 0.078 0.000 1.027 65 H CB 0.637 30.453 29.762 0.089 0.000 1.591 65 H HN -0.157 nan 8.280 nan 0.000 0.543 66 V N 1.751 121.766 119.914 0.169 0.000 2.448 66 V HA 0.228 4.350 4.120 0.003 0.000 0.295 66 V C -0.190 175.956 176.094 0.086 0.000 1.025 66 V CA -0.845 61.576 62.300 0.202 0.000 0.859 66 V CB 2.126 34.146 31.823 0.328 0.000 0.988 66 V HN 0.081 nan 8.190 nan 0.000 0.431 67 V N 4.585 124.487 119.914 -0.020 0.000 2.472 67 V HA 0.626 4.748 4.120 0.003 0.000 0.290 67 V C 0.389 176.369 176.094 -0.190 0.000 1.037 67 V CA -0.295 61.871 62.300 -0.224 0.000 0.908 67 V CB 2.082 33.565 31.823 -0.567 0.000 0.985 67 V HN 1.027 nan 8.190 nan 0.000 0.454 68 T N 1.506 115.910 114.554 -0.250 0.000 2.912 68 T HA 0.807 5.160 4.350 0.003 0.000 0.288 68 T C -1.058 173.421 174.700 -0.368 0.000 1.030 68 T CA -0.534 61.483 62.100 -0.138 0.000 1.020 68 T CB 1.572 70.498 68.868 0.097 0.000 1.056 68 T HN 0.198 nan 8.240 nan 0.000 0.480 69 F N 1.006 120.899 119.950 -0.096 0.000 2.556 69 F HA 0.540 5.071 4.527 0.007 0.000 0.314 69 F C 0.157 176.013 175.800 0.093 0.000 1.106 69 F CA -0.940 57.044 58.000 -0.025 0.000 0.911 69 F CB 2.374 41.253 39.000 -0.202 0.000 1.190 69 F HN 0.567 nan 8.300 nan 0.000 0.448 70 N N 1.741 120.724 118.700 0.473 0.000 2.489 70 N HA 0.435 5.178 4.740 0.003 0.000 0.284 70 N C 0.822 176.616 175.510 0.473 0.000 1.158 70 N CA -0.544 52.732 53.050 0.376 0.000 0.965 70 N CB 1.245 39.892 38.487 0.267 0.000 1.195 70 N HN 0.634 nan 8.380 nan 0.000 0.506 71 M N 0.004 119.809 119.600 0.341 0.000 2.132 71 M HA -0.081 4.401 4.480 0.003 0.000 0.263 71 M C -0.415 175.934 176.300 0.082 0.000 1.065 71 M CA 1.625 57.050 55.300 0.208 0.000 1.122 71 M CB -0.380 32.194 32.600 -0.043 0.000 1.365 71 M HN 0.678 nan 8.290 nan 0.000 0.411 72 D N -2.356 118.073 120.400 0.049 0.000 2.851 72 D HA 0.537 5.179 4.640 0.003 0.000 0.339 72 D C -1.080 175.356 176.300 0.227 0.000 1.347 72 D CA -0.801 53.250 54.000 0.084 0.000 0.888 72 D CB 0.996 41.824 40.800 0.047 0.000 1.431 72 D HN -0.086 nan 8.370 nan 0.000 0.509 73 E N -1.847 118.470 120.200 0.195 0.000 2.388 73 E HA 0.368 4.720 4.350 0.003 0.000 0.282 73 E C -2.013 174.549 176.600 -0.065 0.000 1.026 73 E CA -0.644 55.816 56.400 0.100 0.000 0.820 73 E CB 0.731 30.502 29.700 0.119 0.000 1.226 73 E HN 0.390 nan 8.360 nan 0.000 0.432 74 Y N 1.061 121.274 120.300 -0.144 0.000 2.411 74 Y HA 0.337 4.889 4.550 0.004 0.000 0.333 74 Y C 0.377 176.239 175.900 -0.062 0.000 1.186 74 Y CA -0.144 57.870 58.100 -0.145 0.000 1.381 74 Y CB 0.889 39.204 38.460 -0.241 0.000 1.273 74 Y HN 0.276 nan 8.280 nan 0.000 0.546 75 V N 2.489 122.494 119.914 0.152 0.000 2.509 75 V HA 0.432 4.554 4.120 0.003 0.000 0.284 75 V C 0.794 176.933 176.094 0.075 0.000 1.047 75 V CA 0.248 62.606 62.300 0.097 0.000 0.952 75 V CB 0.822 32.711 31.823 0.110 0.000 0.988 75 V HN 1.030 nan 8.190 nan 0.000 0.469 76 G N 4.354 113.179 108.800 0.041 0.000 2.162 76 G HA2 -0.191 3.771 3.960 0.003 0.000 0.260 76 G HA3 -0.191 3.771 3.960 0.003 0.000 0.260 76 G C -0.009 174.887 174.900 -0.007 0.000 0.976 76 G CA 0.194 45.304 45.100 0.018 0.000 0.655 76 G HN 0.556 nan 8.290 nan 0.000 0.533 77 L N 1.021 122.243 121.223 -0.002 0.000 2.282 77 L HA 0.475 4.817 4.340 0.003 0.000 0.288 77 L C -1.882 175.004 176.870 0.027 0.000 1.033 77 L CA -1.655 53.167 54.840 -0.030 0.000 0.807 77 L CB 1.298 43.317 42.059 -0.066 0.000 1.209 77 L HN -0.147 nan 8.230 nan 0.000 0.423 78 P HA -0.001 nan 4.420 nan 0.000 0.262 78 P C 0.389 177.741 177.300 0.086 0.000 1.182 78 P CA 0.151 63.291 63.100 0.066 0.000 0.761 78 P CB 0.509 32.268 31.700 0.099 0.000 0.795 79 K N 3.450 123.857 120.400 0.012 0.000 2.152 79 K HA -0.196 4.126 4.320 0.003 0.000 0.206 79 K C 0.973 177.583 176.600 0.017 0.000 1.048 79 K CA 1.423 57.680 56.287 -0.050 0.000 0.933 79 K CB 0.146 32.487 32.500 -0.265 0.000 0.721 79 K HN 0.401 nan 8.250 nan 0.000 0.447 80 E N -0.028 120.192 120.200 0.035 0.000 2.358 80 E HA -0.117 4.235 4.350 0.003 0.000 0.195 80 E C 0.588 177.259 176.600 0.119 0.000 1.010 80 E CA 0.339 56.779 56.400 0.067 0.000 0.856 80 E CB -0.608 29.107 29.700 0.025 0.000 0.795 80 E HN 0.339 nan 8.360 nan 0.000 0.504 81 H N 3.872 122.982 119.070 0.068 0.000 3.070 81 H HA -0.023 4.535 4.556 0.004 0.000 0.313 81 H C -1.337 174.047 175.328 0.093 0.000 0.997 81 H CA -0.977 55.116 56.048 0.075 0.000 1.438 81 H CB 1.192 31.007 29.762 0.089 0.000 1.455 81 H HN -0.139 nan 8.280 nan 0.000 0.575 82 P HA -0.154 nan 4.420 nan 0.000 0.220 82 P C 0.544 177.963 177.300 0.199 0.000 1.144 82 P CA 1.126 64.261 63.100 0.059 0.000 0.800 82 P CB 0.493 32.147 31.700 -0.077 0.000 0.772 83 E N 0.088 120.533 120.200 0.408 0.000 2.474 83 E HA 0.053 4.405 4.350 0.003 0.000 0.195 83 E C 0.981 177.766 176.600 0.308 0.000 1.039 83 E CA 0.079 56.611 56.400 0.219 0.000 0.881 83 E CB -0.054 29.483 29.700 -0.271 0.000 0.970 83 E HN 0.346 nan 8.360 nan 0.000 0.486 84 S N -0.151 115.763 115.700 0.357 0.000 2.593 84 S HA 0.083 4.556 4.470 0.003 0.000 0.269 84 S C 0.877 175.738 174.600 0.435 0.000 1.334 84 S CA -0.445 57.942 58.200 0.311 0.000 1.015 84 S CB 0.509 63.888 63.200 0.298 0.000 0.912 84 S HN 0.004 nan 8.310 nan 0.000 0.541 85 Y N 0.232 120.712 120.300 0.300 0.000 2.439 85 Y HA 0.022 4.574 4.550 0.003 0.000 0.292 85 Y C 2.030 178.093 175.900 0.273 0.000 1.130 85 Y CA 0.117 58.340 58.100 0.206 0.000 1.254 85 Y CB -1.362 37.136 38.460 0.064 0.000 1.000 85 Y HN 0.923 nan 8.280 nan 0.000 0.554 86 Y N 0.307 120.820 120.300 0.355 0.000 2.163 86 Y HA -0.225 4.326 4.550 0.003 0.000 0.288 86 Y C 2.427 178.557 175.900 0.383 0.000 1.136 86 Y CA 1.902 60.212 58.100 0.350 0.000 1.147 86 Y CB -0.379 38.250 38.460 0.282 0.000 0.987 86 Y HN -0.047 nan 8.280 nan 0.000 0.509 87 S N 0.472 116.469 115.700 0.496 0.000 2.368 87 S HA -0.184 4.288 4.470 0.003 0.000 0.224 87 S C 1.754 176.453 174.600 0.166 0.000 1.029 87 S CA 1.278 59.665 58.200 0.312 0.000 0.988 87 S CB -0.918 62.459 63.200 0.294 0.000 0.838 87 S HN 0.595 nan 8.310 nan 0.000 0.462 88 F N 2.528 122.526 119.950 0.080 0.000 2.065 88 F HA -0.177 4.352 4.527 0.003 0.000 0.298 88 F C 2.169 177.837 175.800 -0.220 0.000 1.112 88 F CA 1.507 59.481 58.000 -0.043 0.000 1.212 88 F CB -0.300 38.699 39.000 -0.002 0.000 0.975 88 F HN 0.083 nan 8.300 nan 0.000 0.476 89 M N -0.508 119.076 119.600 -0.027 0.000 2.159 89 M HA -0.189 4.293 4.480 0.003 0.000 0.263 89 M C 2.197 178.010 176.300 -0.811 0.000 1.063 89 M CA 1.732 56.702 55.300 -0.551 0.000 1.110 89 M CB -1.746 30.469 32.600 -0.642 0.000 1.374 89 M HN 0.292 nan 8.290 nan 0.000 0.411 90 H N -0.841 118.001 119.070 -0.381 0.000 2.333 90 H HA -0.028 4.530 4.556 0.004 0.000 0.302 90 H C 2.316 177.432 175.328 -0.353 0.000 1.075 90 H CA 1.837 57.722 56.048 -0.273 0.000 1.348 90 H CB -0.006 29.618 29.762 -0.229 0.000 1.393 90 H HN 0.258 nan 8.280 nan 0.000 0.509 91 R N 0.565 120.946 120.500 -0.199 0.000 2.073 91 R HA -0.107 4.235 4.340 0.003 0.000 0.234 91 R C 1.239 177.378 176.300 -0.268 0.000 1.134 91 R CA 1.743 57.711 56.100 -0.220 0.000 0.952 91 R CB 0.086 30.284 30.300 -0.171 0.000 0.850 91 R HN 0.338 nan 8.270 nan 0.000 0.433 92 N N -1.155 117.276 118.700 -0.447 0.000 2.422 92 N HA -0.053 4.689 4.740 0.003 0.000 0.181 92 N C 0.643 175.995 175.510 -0.264 0.000 1.080 92 N CA 0.795 53.597 53.050 -0.413 0.000 0.893 92 N CB 0.415 38.407 38.487 -0.825 0.000 0.973 92 N HN 0.214 nan 8.380 nan 0.000 0.456 93 F N -0.735 118.836 119.950 -0.631 0.000 1.868 93 F HA 0.215 4.744 4.527 0.003 0.000 0.245 93 F C 1.143 176.693 175.800 -0.417 0.000 1.114 93 F CA -0.299 57.361 58.000 -0.566 0.000 1.261 93 F CB -0.504 37.915 39.000 -0.969 0.000 1.620 93 F HN -0.325 nan 8.300 nan 0.000 0.567 94 F N 2.130 121.697 119.950 -0.640 0.000 2.091 94 F HA -0.187 4.342 4.527 0.003 0.000 0.299 94 F C 2.150 177.625 175.800 -0.541 0.000 1.103 94 F CA 1.783 59.369 58.000 -0.690 0.000 1.228 94 F CB -1.469 37.141 39.000 -0.649 0.000 0.984 94 F HN 0.047 nan 8.300 nan 0.000 0.477 95 D N -1.316 118.886 120.400 -0.329 0.000 2.384 95 D HA -0.130 4.512 4.640 0.003 0.000 0.222 95 D C 1.810 177.862 176.300 -0.414 0.000 0.976 95 D CA 1.018 54.796 54.000 -0.371 0.000 0.915 95 D CB -0.345 40.187 40.800 -0.446 0.000 0.896 95 D HN 0.439 nan 8.370 nan 0.000 0.523 96 H N -1.235 117.731 119.070 -0.173 0.000 2.874 96 H HA 0.180 4.738 4.556 0.003 0.000 0.264 96 H C 0.923 176.166 175.328 -0.142 0.000 1.007 96 H CA 0.053 56.029 56.048 -0.120 0.000 1.207 96 H CB 0.540 30.250 29.762 -0.087 0.000 1.487 96 H HN 0.017 nan 8.280 nan 0.000 0.505 97 V N 0.156 119.894 119.914 -0.292 0.000 2.994 97 V HA 0.263 4.385 4.120 0.003 0.000 0.318 97 V C 0.694 176.598 176.094 -0.317 0.000 1.085 97 V CA -0.980 61.018 62.300 -0.503 0.000 0.998 97 V CB 2.209 33.475 31.823 -0.929 0.000 1.063 97 V HN 0.083 nan 8.190 nan 0.000 0.447 98 D N 0.952 121.192 120.400 -0.266 0.000 2.663 98 D HA 0.101 4.743 4.640 0.003 0.000 0.243 98 D C 0.224 176.474 176.300 -0.084 0.000 1.218 98 D CA -0.014 53.951 54.000 -0.059 0.000 0.846 98 D CB -0.105 40.759 40.800 0.106 0.000 1.014 98 D HN 0.667 nan 8.370 nan 0.000 0.476 99 I N 0.641 121.116 120.570 -0.159 0.000 2.342 99 I HA 0.250 4.422 4.170 0.003 0.000 0.291 99 I C -2.329 173.683 176.117 -0.174 0.000 1.010 99 I CA -2.341 58.871 61.300 -0.146 0.000 1.308 99 I CB 1.254 39.131 38.000 -0.205 0.000 1.400 99 I HN -0.212 nan 8.210 nan 0.000 0.488 100 P HA 0.131 nan 4.420 nan 0.000 0.271 100 P C 0.131 177.334 177.300 -0.162 0.000 1.216 100 P CA -0.206 62.821 63.100 -0.122 0.000 0.771 100 P CB 1.122 32.770 31.700 -0.086 0.000 0.864 101 A N 3.668 126.406 122.820 -0.138 0.000 2.024 101 A HA -0.205 4.117 4.320 0.003 0.000 0.220 101 A C 1.713 179.222 177.584 -0.125 0.000 1.164 101 A CA 1.465 53.414 52.037 -0.146 0.000 0.643 101 A CB -0.818 18.137 19.000 -0.075 0.000 0.806 101 A HN 0.700 nan 8.150 nan 0.000 0.451 102 E N -0.426 119.724 120.200 -0.084 0.000 2.427 102 E HA -0.105 4.247 4.350 0.003 0.000 0.196 102 E C 0.460 177.022 176.600 -0.064 0.000 1.028 102 E CA 0.902 57.273 56.400 -0.048 0.000 0.864 102 E CB -0.417 29.278 29.700 -0.009 0.000 0.813 102 E HN 0.506 nan 8.360 nan 0.000 0.514 103 N N 0.620 119.247 118.700 -0.122 0.000 2.336 103 N HA 0.207 4.949 4.740 0.003 0.000 0.189 103 N C 0.008 175.348 175.510 -0.285 0.000 1.113 103 N CA 0.174 53.129 53.050 -0.158 0.000 0.858 103 N CB 0.435 38.846 38.487 -0.127 0.000 0.970 103 N HN 0.228 nan 8.380 nan 0.000 0.471 104 I N 0.961 121.336 120.570 -0.325 0.000 2.353 104 I HA 0.191 4.363 4.170 0.003 0.000 0.293 104 I C -0.309 175.642 176.117 -0.277 0.000 0.992 104 I CA -0.435 60.611 61.300 -0.422 0.000 1.268 104 I CB 0.872 38.468 38.000 -0.674 0.000 1.387 104 I HN -0.088 nan 8.210 nan 0.000 0.478 105 N N 8.131 126.660 118.700 -0.284 0.000 2.399 105 N HA 0.622 5.364 4.740 0.003 0.000 0.284 105 N C -1.234 174.400 175.510 0.206 0.000 1.025 105 N CA -0.485 52.479 53.050 -0.144 0.000 0.885 105 N CB 2.728 40.807 38.487 -0.680 0.000 1.339 105 N HN 0.369 nan 8.380 nan 0.000 0.487 106 L N 1.775 123.205 121.223 0.345 0.000 2.409 106 L HA 0.531 4.873 4.340 0.003 0.000 0.262 106 L C -0.315 176.702 176.870 0.245 0.000 0.992 106 L CA -0.833 54.220 54.840 0.355 0.000 0.817 106 L CB 2.418 44.690 42.059 0.354 0.000 1.350 106 L HN 0.229 nan 8.230 nan 0.000 0.411 107 L N 1.921 123.138 121.223 -0.010 0.000 2.417 107 L HA 0.253 4.595 4.340 0.003 0.000 0.268 107 L C 0.209 177.081 176.870 0.004 0.000 1.158 107 L CA -0.081 54.640 54.840 -0.198 0.000 0.819 107 L CB 0.513 42.351 42.059 -0.368 0.000 1.112 107 L HN 0.511 nan 8.230 nan 0.000 0.458 108 N N 1.138 119.841 118.700 0.004 0.000 2.527 108 N HA 0.181 4.923 4.740 0.003 0.000 0.236 108 N C 0.750 176.269 175.510 0.015 0.000 0.999 108 N CA -0.181 52.887 53.050 0.030 0.000 0.935 108 N CB 1.617 40.124 38.487 0.034 0.000 1.132 108 N HN 0.672 nan 8.380 nan 0.000 0.511 109 G N 2.346 111.164 108.800 0.029 0.000 2.559 109 G HA2 -0.168 3.795 3.960 0.003 0.000 0.216 109 G HA3 -0.168 3.795 3.960 0.003 0.000 0.216 109 G C 0.771 175.684 174.900 0.021 0.000 1.126 109 G CA 0.209 45.328 45.100 0.031 0.000 0.778 109 G HN 0.575 nan 8.290 nan 0.000 0.543 110 N N 0.569 119.277 118.700 0.013 0.000 2.238 110 N HA 0.237 4.979 4.740 0.003 0.000 0.222 110 N C 0.660 176.169 175.510 -0.000 0.000 1.133 110 N CA -0.014 53.039 53.050 0.004 0.000 0.854 110 N CB 0.929 39.415 38.487 -0.001 0.000 1.041 110 N HN 0.243 nan 8.380 nan 0.000 0.510 111 A N 2.376 125.198 122.820 0.002 0.000 2.511 111 A HA 0.195 4.517 4.320 0.003 0.000 0.242 111 A C -0.523 177.059 177.584 -0.004 0.000 1.069 111 A CA -0.743 51.296 52.037 0.003 0.000 0.763 111 A CB 0.417 19.423 19.000 0.009 0.000 1.001 111 A HN 0.050 nan 8.150 nan 0.000 0.498 112 P HA -0.094 nan 4.420 nan 0.000 0.217 112 P C -0.015 177.278 177.300 -0.010 0.000 1.150 112 P CA 1.167 64.263 63.100 -0.007 0.000 0.832 112 P CB 0.162 31.860 31.700 -0.003 0.000 0.787 113 D N -0.646 119.752 120.400 -0.004 0.000 2.461 113 D HA 0.216 4.858 4.640 0.003 0.000 0.240 113 D C 1.235 177.532 176.300 -0.003 0.000 1.094 113 D CA -0.636 53.361 54.000 -0.005 0.000 0.868 113 D CB 0.555 41.356 40.800 0.002 0.000 1.062 113 D HN -0.114 nan 8.370 nan 0.000 0.530 114 I N 2.196 122.756 120.570 -0.016 0.000 2.226 114 I HA -0.237 3.935 4.170 0.003 0.000 0.245 114 I C 1.500 177.615 176.117 -0.004 0.000 1.100 114 I CA 0.845 62.135 61.300 -0.017 0.000 1.374 114 I CB 0.209 38.184 38.000 -0.042 0.000 1.057 114 I HN 0.329 nan 8.210 nan 0.000 0.413 115 D N 0.961 121.359 120.400 -0.004 0.000 2.097 115 D HA -0.166 4.476 4.640 0.003 0.000 0.195 115 D C 2.262 178.576 176.300 0.023 0.000 0.989 115 D CA 1.626 55.631 54.000 0.008 0.000 0.827 115 D CB -0.302 40.500 40.800 0.004 0.000 0.966 115 D HN 0.347 nan 8.370 nan 0.000 0.456 116 A N 0.817 123.651 122.820 0.022 0.000 1.883 116 A HA -0.235 4.087 4.320 0.003 0.000 0.217 116 A C 2.150 179.765 177.584 0.051 0.000 1.186 116 A CA 2.109 54.166 52.037 0.034 0.000 0.624 116 A CB -0.638 18.378 19.000 0.027 0.000 0.822 116 A HN 0.203 nan 8.150 nan 0.000 0.444 117 E N -0.140 120.087 120.200 0.045 0.000 2.058 117 E HA -0.190 4.162 4.350 0.003 0.000 0.194 117 E C 1.880 178.530 176.600 0.083 0.000 0.997 117 E CA 2.005 58.440 56.400 0.058 0.000 0.801 117 E CB -0.860 28.857 29.700 0.028 0.000 0.746 117 E HN 0.558 nan 8.360 nan 0.000 0.450 118 C N 0.407 119.744 119.300 0.061 0.000 2.446 118 C HA 0.009 4.471 4.460 0.003 0.000 0.277 118 C C 2.746 177.816 174.990 0.134 0.000 1.275 118 C CA 1.002 60.071 59.018 0.084 0.000 1.727 118 C CB -1.044 26.726 27.740 0.050 0.000 2.010 118 C HN 0.507 nan 8.230 nan 0.000 0.486 119 R N 0.837 121.395 120.500 0.096 0.000 2.081 119 R HA -0.183 4.159 4.340 0.003 0.000 0.235 119 R C 2.158 178.526 176.300 0.113 0.000 1.131 119 R CA 1.709 57.862 56.100 0.089 0.000 0.960 119 R CB -0.311 30.024 30.300 0.059 0.000 0.856 119 R HN 0.617 nan 8.270 nan 0.000 0.436 120 Q N -1.035 118.842 119.800 0.129 0.000 2.167 120 Q HA -0.200 4.142 4.340 0.003 0.000 0.202 120 Q C 1.702 177.833 176.000 0.218 0.000 0.970 120 Q CA 1.491 57.380 55.803 0.143 0.000 0.855 120 Q CB -0.162 28.654 28.738 0.129 0.000 0.911 120 Q HN 0.390 nan 8.270 nan 0.000 0.438 121 Y N 1.643 122.009 120.300 0.111 0.000 2.242 121 Y HA -0.191 4.362 4.550 0.005 0.000 0.291 121 Y C 2.064 178.031 175.900 0.112 0.000 1.137 121 Y CA 1.260 59.457 58.100 0.161 0.000 1.181 121 Y CB 0.253 38.809 38.460 0.160 0.000 0.989 121 Y HN 0.050 nan 8.280 nan 0.000 0.527 122 E N 0.166 120.474 120.200 0.180 0.000 2.072 122 E HA -0.200 4.152 4.350 0.003 0.000 0.191 122 E C 2.031 178.634 176.600 0.005 0.000 0.985 122 E CA 1.419 57.850 56.400 0.051 0.000 0.801 122 E CB -0.163 29.579 29.700 0.069 0.000 0.750 122 E HN 0.654 nan 8.360 nan 0.000 0.452 123 E N 0.657 120.884 120.200 0.045 0.000 2.077 123 E HA -0.167 4.185 4.350 0.003 0.000 0.193 123 E C 2.136 178.749 176.600 0.022 0.000 0.989 123 E CA 0.736 57.153 56.400 0.028 0.000 0.800 123 E CB 0.057 29.782 29.700 0.042 0.000 0.746 123 E HN -0.056 nan 8.360 nan 0.000 0.452 124 K N 0.923 121.363 120.400 0.066 0.000 2.063 124 K HA -0.135 4.187 4.320 0.003 0.000 0.208 124 K C 2.028 178.729 176.600 0.169 0.000 1.048 124 K CA 1.019 57.390 56.287 0.140 0.000 0.928 124 K CB -0.321 32.337 32.500 0.263 0.000 0.713 124 K HN 0.190 nan 8.250 nan 0.000 0.442 125 I N 0.444 120.954 120.570 -0.100 0.000 2.179 125 I HA -0.302 3.870 4.170 0.003 0.000 0.242 125 I C 2.549 178.612 176.117 -0.090 0.000 1.088 125 I CA 1.289 62.377 61.300 -0.354 0.000 1.357 125 I CB -0.304 37.341 38.000 -0.591 0.000 1.051 125 I HN 0.122 nan 8.210 nan 0.000 0.409 126 R N 1.817 122.272 120.500 -0.075 0.000 2.117 126 R HA -0.195 4.147 4.340 0.003 0.000 0.243 126 R C 2.269 178.550 176.300 -0.032 0.000 1.143 126 R CA 2.243 58.318 56.100 -0.043 0.000 0.968 126 R CB -0.798 29.483 30.300 -0.033 0.000 0.863 126 R HN 0.474 nan 8.270 nan 0.000 0.444 127 S N -1.231 114.435 115.700 -0.056 0.000 2.423 127 S HA -0.129 4.343 4.470 0.003 0.000 0.231 127 S C 1.676 176.160 174.600 -0.194 0.000 1.014 127 S CA 0.785 58.902 58.200 -0.138 0.000 0.965 127 S CB -0.485 62.593 63.200 -0.203 0.000 0.785 127 S HN 0.489 nan 8.310 nan 0.000 0.495 128 Y N 1.835 122.147 120.300 0.020 0.000 2.448 128 Y HA 0.378 4.929 4.550 0.002 0.000 0.289 128 Y C 2.368 178.264 175.900 -0.007 0.000 1.114 128 Y CA 0.300 58.419 58.100 0.030 0.000 1.235 128 Y CB -0.184 38.310 38.460 0.058 0.000 1.045 128 Y HN 0.496 nan 8.280 nan 0.000 0.554 129 G N -0.012 108.837 108.800 0.082 0.000 2.953 129 G HA2 -0.173 3.789 3.960 0.003 0.000 0.201 129 G HA3 -0.173 3.789 3.960 0.003 0.000 0.201 129 G C -0.043 174.829 174.900 -0.046 0.000 1.501 129 G CA -0.068 45.045 45.100 0.023 0.000 1.094 129 G HN 0.352 nan 8.290 nan 0.000 0.555 130 K N -0.527 119.797 120.400 -0.128 0.000 2.625 130 K HA 0.697 5.019 4.320 0.003 0.000 0.284 130 K C -1.327 174.996 176.600 -0.462 0.000 0.984 130 K CA -1.118 55.024 56.287 -0.241 0.000 0.865 130 K CB 1.315 33.695 32.500 -0.200 0.000 1.468 130 K HN 0.292 nan 8.250 nan 0.000 0.407 131 I N 3.227 123.561 120.570 -0.394 0.000 2.325 131 I HA 0.128 4.300 4.170 0.003 0.000 0.291 131 I C 1.166 177.006 176.117 -0.463 0.000 1.019 131 I CA -0.765 60.264 61.300 -0.452 0.000 1.302 131 I CB 0.766 38.579 38.000 -0.313 0.000 1.401 131 I HN 0.645 nan 8.210 nan 0.000 0.485 132 H N 5.712 124.515 119.070 -0.443 0.000 2.436 132 H HA 0.131 4.689 4.556 0.004 0.000 0.294 132 H C -0.057 175.116 175.328 -0.258 0.000 1.048 132 H CA 0.777 56.545 56.048 -0.466 0.000 1.353 132 H CB 0.464 29.598 29.762 -1.046 0.000 1.414 132 H HN 0.287 nan 8.280 nan 0.000 0.536 133 L N 0.140 121.274 121.223 -0.149 0.000 2.528 133 L HA 0.304 4.646 4.340 0.003 0.000 0.267 133 L C -1.955 174.929 176.870 0.023 0.000 0.961 133 L CA -0.755 54.118 54.840 0.055 0.000 0.866 133 L CB 1.666 43.856 42.059 0.219 0.000 1.248 133 L HN -0.200 nan 8.230 nan 0.000 0.404 134 F N 5.986 125.938 119.950 0.003 0.000 2.402 134 F HA 0.602 5.129 4.527 0.001 0.000 0.355 134 F C -0.113 175.679 175.800 -0.014 0.000 1.123 134 F CA -0.648 57.345 58.000 -0.011 0.000 1.021 134 F CB 1.527 40.502 39.000 -0.042 0.000 1.160 134 F HN 0.583 nan 8.300 nan 0.000 0.451 135 M N 5.095 124.904 119.600 0.349 0.000 2.264 135 M HA 0.695 5.177 4.480 0.003 0.000 0.352 135 M C -0.264 176.136 176.300 0.166 0.000 1.173 135 M CA 0.033 55.441 55.300 0.180 0.000 1.075 135 M CB 1.060 33.698 32.600 0.063 0.000 1.621 135 M HN 0.719 nan 8.290 nan 0.000 0.457 136 G N 1.939 110.759 108.800 0.033 0.000 2.749 136 G HA2 0.754 4.716 3.960 0.003 0.000 0.300 136 G HA3 0.754 4.716 3.960 0.003 0.000 0.300 136 G C -1.335 173.525 174.900 -0.066 0.000 1.352 136 G CA -0.417 44.659 45.100 -0.039 0.000 0.789 136 G HN 0.933 nan 8.290 nan 0.000 0.509 137 G N -2.135 106.617 108.800 -0.080 0.000 3.251 137 G HA2 0.748 4.710 3.960 0.003 0.000 0.248 137 G HA3 0.748 4.710 3.960 0.003 0.000 0.248 137 G C -1.556 173.322 174.900 -0.036 0.000 1.320 137 G CA -0.278 44.788 45.100 -0.057 0.000 0.982 137 G HN 1.508 nan 8.290 nan 0.000 0.575 138 V N -0.732 119.171 119.914 -0.020 0.000 2.841 138 V HA 0.791 4.913 4.120 0.003 0.000 0.310 138 V C 0.499 176.546 176.094 -0.079 0.000 1.090 138 V CA 0.135 62.423 62.300 -0.019 0.000 0.930 138 V CB 1.744 33.560 31.823 -0.012 0.000 1.014 138 V HN 1.258 nan 8.190 nan 0.000 0.425 139 G N 3.042 111.655 108.800 -0.311 0.000 2.537 139 G HA2 0.242 4.204 3.960 0.003 0.000 0.273 139 G HA3 0.242 4.204 3.960 0.003 0.000 0.273 139 G C 0.563 175.277 174.900 -0.312 0.000 1.189 139 G CA -0.317 44.418 45.100 -0.608 0.000 0.881 139 G HN 0.775 nan 8.290 nan 0.000 0.535 140 N N 0.677 119.260 118.700 -0.194 0.000 2.104 140 N HA -0.143 4.599 4.740 0.003 0.000 0.190 140 N C 1.714 177.166 175.510 -0.097 0.000 1.024 140 N CA 1.680 54.685 53.050 -0.075 0.000 0.853 140 N CB -0.101 38.359 38.487 -0.045 0.000 1.008 140 N HN 0.719 nan 8.380 nan 0.000 0.424 141 D N -1.283 118.960 120.400 -0.262 0.000 2.363 141 D HA 0.100 4.742 4.640 0.003 0.000 0.226 141 D C 1.112 177.024 176.300 -0.648 0.000 1.020 141 D CA 0.734 54.453 54.000 -0.469 0.000 0.892 141 D CB -0.442 40.136 40.800 -0.370 0.000 0.900 141 D HN 0.286 nan 8.370 nan 0.000 0.531 142 G N 0.467 109.114 108.800 -0.256 0.000 2.159 142 G HA2 -0.251 3.711 3.960 0.003 0.000 0.227 142 G HA3 -0.251 3.711 3.960 0.003 0.000 0.227 142 G C 0.226 175.125 174.900 -0.002 0.000 0.986 142 G CA 0.076 45.204 45.100 0.046 0.000 0.651 142 G HN 0.841 nan 8.290 nan 0.000 0.523 143 H N -0.822 118.241 119.070 -0.011 0.000 2.690 143 H HA 0.602 5.160 4.556 0.003 0.000 0.365 143 H C -0.106 175.214 175.328 -0.012 0.000 1.142 143 H CA -0.048 55.999 56.048 -0.002 0.000 1.417 143 H CB 1.739 31.516 29.762 0.025 0.000 1.446 143 H HN 0.301 nan 8.280 nan 0.000 0.599 144 I N 2.461 123.133 120.570 0.170 0.000 2.404 144 I HA 0.427 4.599 4.170 0.003 0.000 0.293 144 I C 0.542 176.619 176.117 -0.066 0.000 0.992 144 I CA 0.301 61.620 61.300 0.031 0.000 1.149 144 I CB 0.906 38.890 38.000 -0.027 0.000 1.315 144 I HN 1.154 nan 8.210 nan 0.000 0.446 145 A N 5.631 128.336 122.820 -0.192 0.000 5.479 145 A HA -0.322 4.000 4.320 0.003 0.000 0.301 145 A C -0.047 177.225 177.584 -0.520 0.000 1.961 145 A CA 1.551 53.360 52.037 -0.380 0.000 0.716 145 A CB -1.334 17.499 19.000 -0.277 0.000 1.266 145 A HN 0.733 nan 8.150 nan 0.000 0.372 146 F N 1.610 121.419 119.950 -0.235 0.000 2.855 146 F HA 0.293 4.822 4.527 0.003 0.000 0.317 146 F C 0.748 176.421 175.800 -0.211 0.000 1.169 146 F CA -0.847 56.942 58.000 -0.352 0.000 1.299 146 F CB 0.083 38.935 39.000 -0.247 0.000 0.962 146 F HN 0.343 nan 8.300 nan 0.000 0.506 147 N N 2.329 121.036 118.700 0.011 0.000 2.739 147 N HA 0.016 4.758 4.740 0.003 0.000 0.266 147 N C 0.401 175.944 175.510 0.056 0.000 1.168 147 N CA 0.119 53.188 53.050 0.031 0.000 1.055 147 N CB 0.420 38.919 38.487 0.020 0.000 1.393 147 N HN 0.281 nan 8.380 nan 0.000 0.514 148 E N 1.247 121.470 120.200 0.038 0.000 2.428 148 E HA 0.105 4.457 4.350 0.003 0.000 0.257 148 E C -2.084 174.491 176.600 -0.042 0.000 1.197 148 E CA -1.285 55.136 56.400 0.035 0.000 0.974 148 E CB -0.130 29.573 29.700 0.004 0.000 0.976 148 E HN 0.208 nan 8.360 nan 0.000 0.463 149 P HA -0.075 nan 4.420 nan 0.000 0.263 149 P C -0.419 176.731 177.300 -0.250 0.000 1.175 149 P CA 1.471 64.453 63.100 -0.197 0.000 0.761 149 P CB 0.311 31.875 31.700 -0.227 0.000 0.794 150 A N 1.474 124.015 122.820 -0.466 0.000 2.996 150 A HA -0.146 4.176 4.320 0.003 0.000 0.257 150 A C 0.466 177.860 177.584 -0.317 0.000 1.394 150 A CA 0.581 52.157 52.037 -0.768 0.000 0.820 150 A CB -2.376 16.352 19.000 -0.455 0.000 1.054 150 A HN 0.387 nan 8.150 nan 0.000 0.619 151 S N 0.282 115.895 115.700 -0.146 0.000 2.489 151 S HA 0.592 5.064 4.470 0.003 0.000 0.291 151 S C 0.529 175.186 174.600 0.095 0.000 1.151 151 S CA 0.398 58.596 58.200 -0.002 0.000 1.082 151 S CB 1.512 64.718 63.200 0.010 0.000 1.019 151 S HN 1.420 nan 8.310 nan 0.000 0.492 152 S N 2.325 118.086 115.700 0.102 0.000 2.558 152 S HA 0.104 4.576 4.470 0.003 0.000 0.288 152 S C 1.026 175.680 174.600 0.090 0.000 1.318 152 S CA -0.424 57.844 58.200 0.114 0.000 1.056 152 S CB -0.063 63.182 63.200 0.074 0.000 0.853 152 S HN 0.639 nan 8.310 nan 0.000 0.505 153 L N 3.441 124.716 121.223 0.087 0.000 2.599 153 L HA 0.165 4.508 4.340 0.003 0.000 0.230 153 L C 1.721 178.619 176.870 0.046 0.000 1.141 153 L CA 0.569 55.449 54.840 0.067 0.000 0.877 153 L CB -0.429 41.668 42.059 0.064 0.000 1.009 153 L HN 0.803 nan 8.230 nan 0.000 0.447 154 A N -0.670 122.175 122.820 0.041 0.000 2.606 154 A HA 0.244 4.566 4.320 0.003 0.000 0.290 154 A C 0.874 178.477 177.584 0.030 0.000 1.174 154 A CA -0.275 51.781 52.037 0.031 0.000 0.958 154 A CB 0.034 19.049 19.000 0.026 0.000 1.194 154 A HN 0.262 nan 8.150 nan 0.000 0.526 155 S N 0.354 116.074 115.700 0.034 0.000 2.579 155 S HA 0.571 5.043 4.470 0.003 0.000 0.275 155 S C 0.314 174.930 174.600 0.027 0.000 1.345 155 S CA -0.420 57.798 58.200 0.031 0.000 1.031 155 S CB 1.301 64.521 63.200 0.033 0.000 0.892 155 S HN 0.411 nan 8.310 nan 0.000 0.529 156 R N 0.351 120.869 120.500 0.031 0.000 2.843 156 R HA 0.498 4.840 4.340 0.003 0.000 0.232 156 R C -0.040 176.289 176.300 0.048 0.000 1.305 156 R CA -0.766 55.357 56.100 0.038 0.000 1.096 156 R CB 0.109 30.432 30.300 0.038 0.000 1.455 156 R HN 0.731 nan 8.270 nan 0.000 0.520 157 T N 2.935 117.532 114.554 0.072 0.000 2.916 157 T HA 0.247 4.599 4.350 0.003 0.000 0.303 157 T C 0.487 175.223 174.700 0.059 0.000 1.025 157 T CA 0.174 62.326 62.100 0.087 0.000 1.142 157 T CB 0.244 69.208 68.868 0.159 0.000 0.947 157 T HN 0.501 nan 8.240 nan 0.000 0.544 158 R N 1.891 122.417 120.500 0.043 0.000 2.789 158 R HA 0.449 4.791 4.340 0.003 0.000 0.279 158 R C -1.559 174.755 176.300 0.024 0.000 1.010 158 R CA -1.012 55.105 56.100 0.028 0.000 0.855 158 R CB 0.848 31.163 30.300 0.026 0.000 1.312 158 R HN 0.553 nan 8.270 nan 0.000 0.479 159 I N 0.978 121.554 120.570 0.010 0.000 2.472 159 I HA 0.404 4.576 4.170 0.003 0.000 0.290 159 I C -0.900 175.234 176.117 0.029 0.000 1.016 159 I CA -0.585 60.721 61.300 0.010 0.000 1.348 159 I CB 0.871 38.848 38.000 -0.039 0.000 1.417 159 I HN 0.455 nan 8.210 nan 0.000 0.521 160 K N 4.660 125.096 120.400 0.060 0.000 2.464 160 K HA 0.359 4.681 4.320 0.003 0.000 0.253 160 K C -1.141 175.526 176.600 0.111 0.000 0.933 160 K CA -0.702 55.624 56.287 0.066 0.000 0.801 160 K CB 2.157 34.684 32.500 0.045 0.000 1.271 160 K HN 0.531 nan 8.250 nan 0.000 0.430 161 T N 2.963 117.586 114.554 0.115 0.000 2.749 161 T HA 0.320 4.672 4.350 0.003 0.000 0.295 161 T C 0.635 175.293 174.700 -0.070 0.000 0.936 161 T CA -0.491 61.661 62.100 0.086 0.000 1.060 161 T CB 0.157 69.091 68.868 0.109 0.000 0.904 161 T HN 0.215 nan 8.240 nan 0.000 0.500 162 L N 3.058 124.173 121.223 -0.180 0.000 2.416 162 L HA 0.170 4.512 4.340 0.003 0.000 0.272 162 L C 1.354 178.141 176.870 -0.139 0.000 1.161 162 L CA -0.300 54.412 54.840 -0.214 0.000 0.845 162 L CB 0.234 42.102 42.059 -0.318 0.000 1.119 162 L HN 0.556 nan 8.230 nan 0.000 0.464 163 T N 1.575 116.078 114.554 -0.085 0.000 2.930 163 T HA -0.056 4.296 4.350 0.003 0.000 0.306 163 T C 1.308 175.992 174.700 -0.026 0.000 1.045 163 T CA -0.018 62.060 62.100 -0.036 0.000 1.134 163 T CB 0.306 69.165 68.868 -0.015 0.000 0.961 163 T HN 0.574 nan 8.240 nan 0.000 0.545 164 H N 2.751 121.773 119.070 -0.080 0.000 2.390 164 H HA -0.137 4.421 4.556 0.003 0.000 0.298 164 H C 1.255 176.551 175.328 -0.053 0.000 1.106 164 H CA 2.456 58.459 56.048 -0.076 0.000 1.297 164 H CB 0.258 29.980 29.762 -0.067 0.000 1.375 164 H HN 0.731 nan 8.280 nan 0.000 0.509 165 D N -0.725 119.629 120.400 -0.076 0.000 2.117 165 D HA -0.117 4.526 4.640 0.003 0.000 0.197 165 D C 2.030 178.279 176.300 -0.084 0.000 0.987 165 D CA 1.750 55.691 54.000 -0.098 0.000 0.829 165 D CB -0.232 40.543 40.800 -0.041 0.000 0.961 165 D HN 0.269 nan 8.370 nan 0.000 0.460 166 T N 0.161 114.698 114.554 -0.029 0.000 2.777 166 T HA -0.055 4.297 4.350 0.003 0.000 0.266 166 T C 1.841 176.541 174.700 0.000 0.000 1.040 166 T CA 0.723 62.859 62.100 0.060 0.000 1.141 166 T CB -0.017 68.926 68.868 0.125 0.000 0.868 166 T HN 0.121 nan 8.240 nan 0.000 0.444 167 R N 0.465 120.899 120.500 -0.110 0.000 2.092 167 R HA 0.003 4.345 4.340 0.003 0.000 0.231 167 R C 2.469 178.675 176.300 -0.156 0.000 1.119 167 R CA 0.883 56.895 56.100 -0.148 0.000 0.970 167 R CB -0.768 29.406 30.300 -0.209 0.000 0.864 167 R HN 0.260 nan 8.270 nan 0.000 0.440 168 V N 1.240 121.005 119.914 -0.249 0.000 2.343 168 V HA -0.225 3.897 4.120 0.003 0.000 0.247 168 V C 2.489 178.527 176.094 -0.093 0.000 1.051 168 V CA 1.945 64.119 62.300 -0.210 0.000 1.036 168 V CB -0.620 31.031 31.823 -0.286 0.000 0.654 168 V HN 0.375 nan 8.190 nan 0.000 0.451 169 A N 0.218 123.006 122.820 -0.053 0.000 1.930 169 A HA -0.186 4.136 4.320 0.003 0.000 0.217 169 A C 1.958 179.559 177.584 0.029 0.000 1.175 169 A CA 1.943 53.977 52.037 -0.006 0.000 0.627 169 A CB -0.573 18.448 19.000 0.036 0.000 0.815 169 A HN 0.574 nan 8.150 nan 0.000 0.443 170 N N 0.276 119.050 118.700 0.123 0.000 2.494 170 N HA -0.074 4.668 4.740 0.003 0.000 0.182 170 N C 1.741 177.428 175.510 0.297 0.000 1.076 170 N CA 1.189 54.418 53.050 0.298 0.000 0.908 170 N CB -0.267 38.495 38.487 0.459 0.000 0.967 170 N HN 0.609 nan 8.380 nan 0.000 0.449 171 S N 0.896 116.671 115.700 0.124 0.000 2.500 171 S HA -0.174 4.299 4.470 0.003 0.000 0.239 171 S C 1.777 176.443 174.600 0.110 0.000 0.989 171 S CA 0.414 58.703 58.200 0.147 0.000 0.951 171 S CB -0.274 62.937 63.200 0.017 0.000 0.759 171 S HN 0.467 nan 8.310 nan 0.000 0.523 172 R N 0.097 120.548 120.500 -0.082 0.000 2.193 172 R HA -0.036 4.306 4.340 0.003 0.000 0.229 172 R C 0.875 177.025 176.300 -0.249 0.000 1.110 172 R CA 1.409 57.359 56.100 -0.249 0.000 0.988 172 R CB -0.560 29.457 30.300 -0.471 0.000 0.871 172 R HN 0.498 nan 8.270 nan 0.000 0.458 173 F N -0.598 119.438 119.950 0.145 0.000 2.749 173 F HA 0.273 4.802 4.527 0.003 0.000 0.300 173 F C 0.193 175.865 175.800 -0.212 0.000 1.103 173 F CA -0.282 57.714 58.000 -0.007 0.000 1.342 173 F CB 0.372 39.364 39.000 -0.013 0.000 1.098 173 F HN -0.125 nan 8.300 nan 0.000 0.586 174 F N 0.559 120.617 119.950 0.181 0.000 2.798 174 F HA 0.277 4.805 4.527 0.003 0.000 0.333 174 F C 0.143 175.981 175.800 0.064 0.000 1.324 174 F CA -1.068 57.001 58.000 0.115 0.000 1.183 174 F CB -0.458 38.565 39.000 0.039 0.000 1.132 174 F HN -0.071 nan 8.300 nan 0.000 0.521 175 D N 0.500 120.995 120.400 0.159 0.000 2.911 175 D HA -0.310 4.332 4.640 0.003 0.000 0.227 175 D C -0.069 176.277 176.300 0.078 0.000 1.164 175 D CA 1.219 55.279 54.000 0.100 0.000 0.782 175 D CB -1.419 39.438 40.800 0.095 0.000 1.094 175 D HN 0.698 nan 8.370 nan 0.000 0.425 176 N N -0.319 118.427 118.700 0.077 0.000 2.747 176 N HA -0.216 4.526 4.740 0.003 0.000 0.249 176 N C -0.857 174.674 175.510 0.036 0.000 1.107 176 N CA 1.152 54.225 53.050 0.038 0.000 0.707 176 N CB -0.396 38.099 38.487 0.013 0.000 1.054 176 N HN 0.360 nan 8.380 nan 0.000 0.555 177 D N -0.194 120.241 120.400 0.059 0.000 2.454 177 D HA 0.325 4.967 4.640 0.003 0.000 0.247 177 D C 0.887 177.178 176.300 -0.014 0.000 1.129 177 D CA -0.643 53.373 54.000 0.026 0.000 0.877 177 D CB 1.064 41.887 40.800 0.039 0.000 1.082 177 D HN -0.087 nan 8.370 nan 0.000 0.537 178 V N 3.693 123.579 119.914 -0.045 0.000 2.546 178 V HA -0.247 3.875 4.120 0.003 0.000 0.254 178 V C 1.741 177.750 176.094 -0.141 0.000 1.076 178 V CA 1.459 63.696 62.300 -0.104 0.000 1.087 178 V CB -0.515 31.254 31.823 -0.090 0.000 0.674 178 V HN 0.571 nan 8.190 nan 0.000 0.470 179 N N -0.029 118.614 118.700 -0.096 0.000 2.443 179 N HA -0.135 4.608 4.740 0.003 0.000 0.184 179 N C 1.716 177.130 175.510 -0.160 0.000 1.037 179 N CA 0.813 53.799 53.050 -0.107 0.000 0.896 179 N CB -0.222 38.229 38.487 -0.060 0.000 0.959 179 N HN 0.494 nan 8.380 nan 0.000 0.442 180 Q N 0.027 119.716 119.800 -0.185 0.000 2.408 180 Q HA 0.168 4.510 4.340 0.003 0.000 0.205 180 Q C 0.024 175.618 176.000 -0.675 0.000 0.919 180 Q CA 0.019 55.671 55.803 -0.252 0.000 0.932 180 Q CB 0.435 29.154 28.738 -0.033 0.000 1.058 180 Q HN 0.125 nan 8.270 nan 0.000 0.517 181 V N 3.659 123.127 119.914 -0.743 0.000 2.555 181 V HA 0.116 4.238 4.120 0.003 0.000 0.286 181 V C -2.050 173.588 176.094 -0.761 0.000 1.044 181 V CA -1.243 60.409 62.300 -1.080 0.000 1.026 181 V CB 0.585 32.013 31.823 -0.658 0.000 0.981 181 V HN 0.056 nan 8.190 nan 0.000 0.480 182 P HA 0.125 nan 4.420 nan 0.000 0.267 182 P C 0.400 177.469 177.300 -0.385 0.000 1.200 182 P CA -0.022 62.764 63.100 -0.523 0.000 0.772 182 P CB 0.558 31.962 31.700 -0.494 0.000 0.855 183 K N 1.073 121.233 120.400 -0.400 0.000 2.361 183 K HA 0.036 4.358 4.320 0.003 0.000 0.196 183 K C -0.041 176.135 176.600 -0.708 0.000 1.039 183 K CA 0.886 56.808 56.287 -0.608 0.000 1.001 183 K CB 0.038 32.029 32.500 -0.848 0.000 0.795 183 K HN 0.489 nan 8.250 nan 0.000 0.495 184 Y N -0.522 119.722 120.300 -0.094 0.000 2.605 184 Y HA 0.635 5.187 4.550 0.003 0.000 0.343 184 Y C -0.434 175.431 175.900 -0.059 0.000 1.036 184 Y CA -1.508 56.542 58.100 -0.084 0.000 1.065 184 Y CB 1.938 40.364 38.460 -0.058 0.000 1.288 184 Y HN -0.200 nan 8.280 nan 0.000 0.481 185 A N 1.032 123.916 122.820 0.106 0.000 2.589 185 A HA 0.707 5.029 4.320 0.003 0.000 0.296 185 A C -2.350 175.285 177.584 0.084 0.000 1.062 185 A CA -0.628 51.443 52.037 0.057 0.000 0.686 185 A CB 1.222 20.186 19.000 -0.060 0.000 1.282 185 A HN 0.505 nan 8.150 nan 0.000 0.404 186 L N 1.257 122.524 121.223 0.072 0.000 2.292 186 L HA 0.778 5.120 4.340 0.003 0.000 0.284 186 L C 0.655 177.565 176.870 0.067 0.000 1.065 186 L CA 0.487 55.351 54.840 0.040 0.000 0.806 186 L CB 1.285 43.336 42.059 -0.014 0.000 1.175 186 L HN 0.841 nan 8.230 nan 0.000 0.431 187 T N 2.579 117.171 114.554 0.063 0.000 2.916 187 T HA 0.595 4.947 4.350 0.003 0.000 0.305 187 T C -0.624 174.104 174.700 0.047 0.000 1.119 187 T CA -0.598 61.539 62.100 0.062 0.000 1.008 187 T CB 1.193 70.119 68.868 0.098 0.000 1.129 187 T HN 0.405 nan 8.240 nan 0.000 0.480 188 V N 2.547 122.490 119.914 0.049 0.000 2.963 188 V HA 0.737 4.859 4.120 0.003 0.000 0.306 188 V C 1.086 177.180 176.094 -0.000 0.000 1.077 188 V CA -0.096 62.243 62.300 0.066 0.000 1.124 188 V CB 0.013 31.878 31.823 0.071 0.000 0.987 188 V HN 1.022 nan 8.190 nan 0.000 0.487 189 G N 1.438 110.245 108.800 0.012 0.000 2.547 189 G HA2 0.421 4.383 3.960 0.003 0.000 0.291 189 G HA3 0.421 4.383 3.960 0.003 0.000 0.291 189 G C 0.687 175.571 174.900 -0.027 0.000 1.211 189 G CA -0.196 44.905 45.100 0.000 0.000 0.950 189 G HN 0.818 nan 8.290 nan 0.000 0.504 190 V N 1.123 121.031 119.914 -0.010 0.000 2.427 190 V HA -0.068 4.054 4.120 0.003 0.000 0.248 190 V C 2.993 179.089 176.094 0.002 0.000 1.051 190 V CA 2.346 64.640 62.300 -0.010 0.000 1.048 190 V CB -0.841 30.995 31.823 0.021 0.000 0.666 190 V HN 0.830 nan 8.190 nan 0.000 0.456 191 G N -0.217 108.592 108.800 0.014 0.000 2.408 191 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 191 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 191 G C 1.674 176.585 174.900 0.018 0.000 1.150 191 G CA 1.469 46.581 45.100 0.021 0.000 0.776 191 G HN 0.476 nan 8.290 nan 0.000 0.542 192 T N 1.475 116.034 114.554 0.008 0.000 2.708 192 T HA -0.067 4.285 4.350 0.003 0.000 0.266 192 T C 2.407 177.112 174.700 0.008 0.000 1.037 192 T CA 1.011 63.117 62.100 0.011 0.000 1.146 192 T CB -0.222 68.658 68.868 0.021 0.000 0.865 192 T HN 0.153 nan 8.240 nan 0.000 0.435 193 L N 0.303 121.492 121.223 -0.056 0.000 2.093 193 L HA 0.047 4.389 4.340 0.003 0.000 0.208 193 L C 2.405 179.299 176.870 0.041 0.000 1.085 193 L CA 0.876 55.652 54.840 -0.107 0.000 0.755 193 L CB -0.501 41.415 42.059 -0.239 0.000 0.904 193 L HN 0.232 nan 8.230 nan 0.000 0.435 194 L N -0.548 120.723 121.223 0.081 0.000 2.275 194 L HA -0.181 4.161 4.340 0.003 0.000 0.215 194 L C 1.631 178.598 176.870 0.162 0.000 1.119 194 L CA 0.671 55.627 54.840 0.195 0.000 0.790 194 L CB -0.424 41.700 42.059 0.110 0.000 0.919 194 L HN 0.276 nan 8.230 nan 0.000 0.443 195 D N 0.347 120.804 120.400 0.096 0.000 2.347 195 D HA 0.063 4.705 4.640 0.003 0.000 0.215 195 D C 1.028 177.379 176.300 0.086 0.000 0.976 195 D CA 0.307 54.342 54.000 0.059 0.000 0.884 195 D CB 0.126 40.938 40.800 0.019 0.000 0.915 195 D HN 0.201 nan 8.370 nan 0.000 0.526 196 A N 0.710 123.628 122.820 0.163 0.000 2.445 196 A HA 0.049 4.371 4.320 0.003 0.000 0.242 196 A C 1.416 179.143 177.584 0.237 0.000 1.075 196 A CA -0.184 51.949 52.037 0.160 0.000 0.777 196 A CB 0.551 19.689 19.000 0.231 0.000 1.013 196 A HN 0.079 nan 8.150 nan 0.000 0.493 197 E N 0.377 120.656 120.200 0.131 0.000 2.106 197 E HA -0.102 4.251 4.350 0.003 0.000 0.192 197 E C 0.442 177.216 176.600 0.291 0.000 0.984 197 E CA 1.271 57.773 56.400 0.169 0.000 0.806 197 E CB 0.139 29.912 29.700 0.122 0.000 0.750 197 E HN 0.736 nan 8.360 nan 0.000 0.458 198 E N -0.461 119.879 120.200 0.233 0.000 2.308 198 E HA 0.352 4.705 4.350 0.003 0.000 0.275 198 E C -1.866 174.771 176.600 0.061 0.000 0.890 198 E CA -0.704 55.818 56.400 0.203 0.000 0.754 198 E CB 2.277 32.111 29.700 0.225 0.000 1.207 198 E HN -0.074 nan 8.360 nan 0.000 0.426 199 V N 4.751 124.597 119.914 -0.114 0.000 2.540 199 V HA 0.461 4.583 4.120 0.003 0.000 0.302 199 V C -0.344 175.721 176.094 -0.049 0.000 1.035 199 V CA -0.684 61.543 62.300 -0.122 0.000 0.873 199 V CB 1.674 33.286 31.823 -0.352 0.000 0.992 199 V HN 0.786 nan 8.190 nan 0.000 0.428 200 M N 6.314 125.924 119.600 0.018 0.000 2.134 200 M HA 0.583 5.065 4.480 0.003 0.000 0.310 200 M C -1.849 174.443 176.300 -0.013 0.000 0.966 200 M CA -0.479 54.828 55.300 0.011 0.000 0.922 200 M CB 1.062 33.709 32.600 0.079 0.000 1.537 200 M HN 0.428 nan 8.290 nan 0.000 0.424 201 I N 5.445 125.982 120.570 -0.056 0.000 2.359 201 I HA 0.376 4.548 4.170 0.003 0.000 0.294 201 I C -0.721 175.351 176.117 -0.074 0.000 0.987 201 I CA -0.793 60.469 61.300 -0.064 0.000 1.225 201 I CB 1.420 39.375 38.000 -0.074 0.000 1.366 201 I HN 0.601 nan 8.210 nan 0.000 0.466 202 L N 7.049 128.233 121.223 -0.064 0.000 2.282 202 L HA 0.477 4.820 4.340 0.003 0.000 0.288 202 L C -0.064 176.770 176.870 -0.060 0.000 1.033 202 L CA -0.533 54.268 54.840 -0.065 0.000 0.807 202 L CB 1.535 43.559 42.059 -0.058 0.000 1.209 202 L HN 0.197 nan 8.230 nan 0.000 0.423 203 V N 5.492 125.366 119.914 -0.068 0.000 2.407 203 V HA 0.542 4.664 4.120 0.003 0.000 0.291 203 V C -0.231 175.837 176.094 -0.043 0.000 1.018 203 V CA -0.568 61.700 62.300 -0.054 0.000 0.842 203 V CB 1.773 33.555 31.823 -0.067 0.000 0.996 203 V HN 0.481 nan 8.190 nan 0.000 0.426 204 L N 4.144 125.354 121.223 -0.021 0.000 2.385 204 L HA 0.942 5.284 4.340 0.003 0.000 0.273 204 L C 0.501 177.370 176.870 -0.001 0.000 0.990 204 L CA -0.440 54.394 54.840 -0.011 0.000 0.821 204 L CB 1.976 44.036 42.059 0.003 0.000 1.279 204 L HN 0.923 nan 8.230 nan 0.000 0.412 205 G N 1.224 110.022 108.800 -0.002 0.000 2.705 205 G HA2 -0.203 3.759 3.960 0.003 0.000 0.686 205 G HA3 -0.203 3.759 3.960 0.003 0.000 0.686 205 G C 0.461 175.361 174.900 0.001 0.000 1.285 205 G CA -0.167 44.935 45.100 0.003 0.000 0.800 205 G HN 0.848 nan 8.290 nan 0.000 0.611 206 S N -0.301 115.401 115.700 0.003 0.000 2.507 206 S HA -0.105 4.367 4.470 0.003 0.000 0.235 206 S C 1.910 176.516 174.600 0.010 0.000 0.988 206 S CA 1.672 59.874 58.200 0.004 0.000 0.944 206 S CB 0.127 63.330 63.200 0.004 0.000 0.762 206 S HN 1.036 nan 8.310 nan 0.000 0.526 207 Q N 1.546 121.353 119.800 0.012 0.000 2.291 207 Q HA 0.054 4.396 4.340 0.003 0.000 0.205 207 Q C 1.390 177.405 176.000 0.025 0.000 0.970 207 Q CA 1.072 56.885 55.803 0.017 0.000 0.876 207 Q CB -0.000 28.746 28.738 0.013 0.000 0.935 207 Q HN 0.298 nan 8.270 nan 0.000 0.455 208 K N -0.980 119.431 120.400 0.019 0.000 2.358 208 K HA 0.279 4.601 4.320 0.003 0.000 0.197 208 K C 1.435 178.047 176.600 0.021 0.000 1.025 208 K CA 0.612 56.913 56.287 0.023 0.000 1.104 208 K CB 0.406 32.910 32.500 0.007 0.000 0.855 208 K HN 0.211 nan 8.250 nan 0.000 0.531 209 A N 1.483 124.310 122.820 0.011 0.000 1.948 209 A HA -0.137 4.185 4.320 0.003 0.000 0.220 209 A C 2.130 179.701 177.584 -0.021 0.000 1.177 209 A CA 1.285 53.319 52.037 -0.006 0.000 0.636 209 A CB -0.514 18.482 19.000 -0.006 0.000 0.815 209 A HN 0.208 nan 8.150 nan 0.000 0.449 210 L N -1.262 119.965 121.223 0.006 0.000 2.109 210 L HA -0.108 4.234 4.340 0.003 0.000 0.207 210 L C 3.071 179.864 176.870 -0.128 0.000 1.086 210 L CA 0.812 55.622 54.840 -0.050 0.000 0.760 210 L CB -0.468 41.632 42.059 0.068 0.000 0.910 210 L HN 0.443 nan 8.230 nan 0.000 0.437 211 A N -0.116 122.764 122.820 0.101 0.000 1.898 211 A HA -0.186 4.136 4.320 0.003 0.000 0.216 211 A C 2.268 179.857 177.584 0.009 0.000 1.181 211 A CA 1.240 53.394 52.037 0.195 0.000 0.620 211 A CB -0.630 18.500 19.000 0.217 0.000 0.819 211 A HN 0.341 nan 8.150 nan 0.000 0.442 212 L N -0.569 120.640 121.223 -0.024 0.000 2.093 212 L HA -0.212 4.130 4.340 0.003 0.000 0.208 212 L C 2.795 179.614 176.870 -0.085 0.000 1.085 212 L CA 2.180 56.989 54.840 -0.052 0.000 0.755 212 L CB -0.484 41.545 42.059 -0.051 0.000 0.904 212 L HN 0.679 nan 8.230 nan 0.000 0.435 213 Q N -0.418 119.308 119.800 -0.123 0.000 2.050 213 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 213 Q C 2.148 178.023 176.000 -0.209 0.000 0.980 213 Q CA 1.815 57.529 55.803 -0.147 0.000 0.840 213 Q CB -0.028 28.611 28.738 -0.166 0.000 0.898 213 Q HN 0.567 nan 8.270 nan 0.000 0.424 214 A N 0.838 123.445 122.820 -0.354 0.000 1.908 214 A HA -0.148 4.174 4.320 0.003 0.000 0.218 214 A C 2.279 179.754 177.584 -0.181 0.000 1.181 214 A CA 1.801 53.573 52.037 -0.442 0.000 0.627 214 A CB -0.983 17.482 19.000 -0.892 0.000 0.818 214 A HN 0.572 nan 8.150 nan 0.000 0.445 215 A N -0.810 121.954 122.820 -0.093 0.000 1.877 215 A HA 0.032 4.354 4.320 0.003 0.000 0.216 215 A C 2.208 179.778 177.584 -0.025 0.000 1.186 215 A CA 1.959 53.980 52.037 -0.027 0.000 0.620 215 A CB -0.740 18.252 19.000 -0.014 0.000 0.822 215 A HN 0.429 nan 8.150 nan 0.000 0.443 216 V N -0.737 119.158 119.914 -0.032 0.000 2.500 216 V HA -0.055 4.067 4.120 0.003 0.000 0.243 216 V C 1.907 178.009 176.094 0.013 0.000 1.039 216 V CA 1.795 64.103 62.300 0.014 0.000 1.053 216 V CB -0.481 31.368 31.823 0.044 0.000 0.695 216 V HN 0.606 nan 8.190 nan 0.000 0.463 217 E N -0.222 119.959 120.200 -0.032 0.000 2.526 217 E HA 0.256 4.608 4.350 0.003 0.000 0.208 217 E C 1.033 177.589 176.600 -0.074 0.000 0.997 217 E CA 0.191 56.564 56.400 -0.045 0.000 0.961 217 E CB 0.801 30.471 29.700 -0.049 0.000 1.030 217 E HN 0.578 nan 8.360 nan 0.000 0.483 218 G N 0.224 108.964 108.800 -0.100 0.000 2.535 218 G HA2 0.298 4.260 3.960 0.003 0.000 0.303 218 G HA3 0.298 4.260 3.960 0.003 0.000 0.303 218 G C -0.159 174.706 174.900 -0.059 0.000 1.237 218 G CA -0.519 44.511 45.100 -0.116 0.000 0.986 218 G HN 0.115 nan 8.290 nan 0.000 0.494 219 C N -1.369 117.906 119.300 -0.041 0.000 2.347 219 C HA 0.514 4.976 4.460 0.003 0.000 0.366 219 C C 0.721 175.724 174.990 0.021 0.000 1.241 219 C CA -0.552 58.462 59.018 -0.007 0.000 2.360 219 C CB 1.234 28.974 27.740 -0.002 0.000 2.290 219 C HN 0.432 nan 8.230 nan 0.000 0.587 220 V N 3.571 123.502 119.914 0.029 0.000 2.521 220 V HA 0.278 4.401 4.120 0.003 0.000 0.286 220 V C 0.032 176.165 176.094 0.065 0.000 1.034 220 V CA 0.572 62.901 62.300 0.049 0.000 1.045 220 V CB -0.008 31.837 31.823 0.036 0.000 0.974 220 V HN 1.106 nan 8.190 nan 0.000 0.480 221 N N 1.270 120.037 118.700 0.112 0.000 2.859 221 N HA 0.265 5.007 4.740 0.003 0.000 0.250 221 N C 0.063 175.715 175.510 0.236 0.000 1.341 221 N CA -0.598 52.539 53.050 0.145 0.000 0.881 221 N CB 0.852 39.454 38.487 0.191 0.000 1.516 221 N HN 0.674 nan 8.380 nan 0.000 0.503 222 H N -0.502 118.619 119.070 0.085 0.000 2.539 222 H HA 0.264 4.822 4.556 0.003 0.000 0.267 222 H C 0.457 175.815 175.328 0.051 0.000 0.982 222 H CA -0.383 55.704 56.048 0.065 0.000 1.146 222 H CB 0.176 29.963 29.762 0.042 0.000 1.382 222 H HN 0.290 nan 8.280 nan 0.000 0.577 223 M N 0.197 119.936 119.600 0.232 0.000 2.236 223 M HA -0.018 4.465 4.480 0.003 0.000 0.266 223 M C -0.296 175.897 176.300 -0.177 0.000 1.070 223 M CA 0.762 56.044 55.300 -0.030 0.000 1.137 223 M CB -0.374 32.255 32.600 0.049 0.000 1.378 223 M HN 0.407 nan 8.290 nan 0.000 0.426 224 W N 1.233 122.565 121.300 0.053 0.000 2.374 224 W HA 0.269 4.930 4.660 0.002 0.000 0.302 224 W C 1.332 177.877 176.519 0.043 0.000 0.942 224 W CA -0.409 56.955 57.345 0.033 0.000 1.666 224 W CB -0.115 29.357 29.460 0.021 0.000 1.593 224 W HN 0.208 nan 8.180 nan 0.000 0.412 225 T N -1.942 112.709 114.554 0.162 0.000 3.025 225 T HA -0.252 4.100 4.350 0.003 0.000 0.270 225 T C 1.644 176.414 174.700 0.117 0.000 1.126 225 T CA 0.941 63.119 62.100 0.131 0.000 1.105 225 T CB -0.034 68.887 68.868 0.088 0.000 0.884 225 T HN 0.285 nan 8.240 nan 0.000 0.522 226 I N 2.785 123.439 120.570 0.139 0.000 2.756 226 I HA -0.075 4.097 4.170 0.003 0.000 0.262 226 I C 2.296 178.462 176.117 0.082 0.000 1.225 226 I CA 0.979 62.335 61.300 0.093 0.000 1.472 226 I CB -0.385 37.675 38.000 0.101 0.000 1.094 226 I HN 0.445 nan 8.210 nan 0.000 0.454 227 S N -0.579 115.191 115.700 0.117 0.000 2.555 227 S HA -0.176 4.296 4.470 0.003 0.000 0.230 227 S C 2.264 176.907 174.600 0.072 0.000 0.978 227 S CA 0.543 58.795 58.200 0.086 0.000 0.934 227 S CB -1.833 61.430 63.200 0.104 0.000 0.766 227 S HN 0.710 nan 8.310 nan 0.000 0.533 228 C N 0.794 120.138 119.300 0.073 0.000 2.422 228 C HA 0.211 4.673 4.460 0.003 0.000 0.286 228 C C 2.289 177.322 174.990 0.073 0.000 1.412 228 C CA -0.180 58.878 59.018 0.068 0.000 1.786 228 C CB -1.898 25.878 27.740 0.060 0.000 1.835 228 C HN 0.596 nan 8.230 nan 0.000 0.533 229 L N 0.674 121.932 121.223 0.057 0.000 2.362 229 L HA -0.141 4.201 4.340 0.003 0.000 0.219 229 L C 2.926 179.849 176.870 0.088 0.000 1.134 229 L CA 1.365 56.244 54.840 0.064 0.000 0.807 229 L CB -0.787 41.279 42.059 0.012 0.000 0.927 229 L HN 0.514 nan 8.230 nan 0.000 0.447 230 Q N 0.006 119.846 119.800 0.068 0.000 2.291 230 Q HA -0.107 4.235 4.340 0.003 0.000 0.205 230 Q C 1.923 177.963 176.000 0.067 0.000 0.970 230 Q CA 0.964 56.804 55.803 0.062 0.000 0.876 230 Q CB 0.065 28.829 28.738 0.044 0.000 0.935 230 Q HN 0.573 nan 8.270 nan 0.000 0.455 231 L N -0.444 120.825 121.223 0.076 0.000 2.607 231 L HA 0.119 4.461 4.340 0.003 0.000 0.228 231 L C 0.881 177.793 176.870 0.070 0.000 1.123 231 L CA -0.194 54.683 54.840 0.061 0.000 0.890 231 L CB 0.055 42.145 42.059 0.051 0.000 1.103 231 L HN 0.219 nan 8.230 nan 0.000 0.468 232 H N 2.474 121.560 119.070 0.026 0.000 2.502 232 H HA 0.190 4.750 4.556 0.006 0.000 0.327 232 H C -1.586 173.765 175.328 0.039 0.000 1.099 232 H CA -1.573 54.493 56.048 0.030 0.000 1.323 232 H CB 2.129 31.908 29.762 0.029 0.000 1.450 232 H HN -0.093 nan 8.280 nan 0.000 0.502 233 P HA 0.002 nan 4.420 nan 0.000 0.233 233 P C -0.078 177.306 177.300 0.140 0.000 1.167 233 P CA 0.756 63.841 63.100 -0.025 0.000 0.770 233 P CB 0.722 32.366 31.700 -0.094 0.000 0.837 234 K N 0.131 120.776 120.400 0.408 0.000 2.950 234 K HA 0.532 4.854 4.320 0.003 0.000 0.199 234 K C -1.396 175.372 176.600 0.281 0.000 1.144 234 K CA -0.407 56.082 56.287 0.337 0.000 0.983 234 K CB 0.820 33.491 32.500 0.284 0.000 1.187 234 K HN -0.106 nan 8.250 nan 0.000 0.595 235 A N 3.379 126.301 122.820 0.170 0.000 2.340 235 A HA 0.831 5.153 4.320 0.003 0.000 0.331 235 A C -0.765 176.818 177.584 -0.002 0.000 1.140 235 A CA -0.741 51.302 52.037 0.010 0.000 0.801 235 A CB 0.702 19.696 19.000 -0.010 0.000 1.234 235 A HN 0.554 nan 8.150 nan 0.000 0.469 236 I N 1.393 121.932 120.570 -0.053 0.000 2.686 236 I HA 0.393 4.565 4.170 0.003 0.000 0.295 236 I C -0.720 175.304 176.117 -0.154 0.000 1.114 236 I CA -0.288 60.947 61.300 -0.108 0.000 1.038 236 I CB 2.342 40.278 38.000 -0.106 0.000 1.238 236 I HN 0.574 nan 8.210 nan 0.000 0.420 237 M N 5.567 125.028 119.600 -0.232 0.000 2.253 237 M HA 0.501 4.983 4.480 0.003 0.000 0.314 237 M C -1.159 174.951 176.300 -0.316 0.000 1.019 237 M CA -0.869 54.293 55.300 -0.230 0.000 0.932 237 M CB 2.415 34.882 32.600 -0.222 0.000 1.606 237 M HN 0.190 nan 8.290 nan 0.000 0.430 238 V N 2.837 122.590 119.914 -0.268 0.000 2.347 238 V HA 0.454 4.576 4.120 0.003 0.000 0.280 238 V C -0.412 175.552 176.094 -0.216 0.000 1.021 238 V CA -0.572 61.533 62.300 -0.325 0.000 0.847 238 V CB 1.162 32.832 31.823 -0.255 0.000 0.990 238 V HN 0.985 nan 8.190 nan 0.000 0.444 239 C N 3.824 122.988 119.300 -0.226 0.000 2.614 239 C HA 0.728 5.190 4.460 0.003 0.000 0.320 239 C C -0.043 174.878 174.990 -0.116 0.000 1.200 239 C CA -0.887 58.041 59.018 -0.150 0.000 1.700 239 C CB 1.669 29.318 27.740 -0.151 0.000 2.275 239 C HN 0.949 nan 8.230 nan 0.000 0.492 240 D N 0.366 120.722 120.400 -0.074 0.000 2.478 240 D HA 0.174 4.817 4.640 0.003 0.000 0.263 240 D C 0.704 176.978 176.300 -0.043 0.000 1.153 240 D CA -0.543 53.427 54.000 -0.049 0.000 1.038 240 D CB 0.421 41.205 40.800 -0.028 0.000 1.120 240 D HN 0.692 nan 8.370 nan 0.000 0.564 241 E N -0.576 119.608 120.200 -0.028 0.000 2.028 241 E HA -0.096 4.256 4.350 0.003 0.000 0.191 241 E C -0.831 175.759 176.600 -0.017 0.000 0.988 241 E CA 0.897 57.284 56.400 -0.021 0.000 0.799 241 E CB -0.941 28.752 29.700 -0.013 0.000 0.755 241 E HN 0.344 nan 8.360 nan 0.000 0.447 242 P HA -0.176 nan 4.420 nan 0.000 0.216 242 P C 1.437 178.730 177.300 -0.012 0.000 1.150 242 P CA 1.995 65.090 63.100 -0.008 0.000 0.843 242 P CB -0.137 31.560 31.700 -0.004 0.000 0.787 243 S N -1.666 114.023 115.700 -0.019 0.000 2.474 243 S HA -0.093 4.379 4.470 0.003 0.000 0.235 243 S C 1.617 176.201 174.600 -0.028 0.000 0.997 243 S CA 1.502 59.688 58.200 -0.023 0.000 0.949 243 S CB -1.733 61.447 63.200 -0.033 0.000 0.766 243 S HN 0.298 nan 8.310 nan 0.000 0.517 244 T N -1.455 113.083 114.554 -0.026 0.000 3.086 244 T HA 0.319 4.671 4.350 0.003 0.000 0.250 244 T C 1.509 176.203 174.700 -0.009 0.000 1.074 244 T CA -0.263 61.826 62.100 -0.019 0.000 0.988 244 T CB -0.281 68.578 68.868 -0.015 0.000 0.988 244 T HN 0.118 nan 8.240 nan 0.000 0.530 245 M N 1.496 121.090 119.600 -0.011 0.000 2.346 245 M HA 0.043 4.525 4.480 0.003 0.000 0.263 245 M C 1.550 177.844 176.300 -0.011 0.000 1.064 245 M CA 1.137 56.432 55.300 -0.008 0.000 1.083 245 M CB -0.757 31.839 32.600 -0.006 0.000 1.399 245 M HN 0.316 nan 8.290 nan 0.000 0.435 246 E N 0.084 120.274 120.200 -0.018 0.000 2.474 246 E HA 0.243 4.595 4.350 0.003 0.000 0.195 246 E C 0.624 177.207 176.600 -0.028 0.000 1.039 246 E CA 0.019 56.403 56.400 -0.027 0.000 0.881 246 E CB 0.320 29.994 29.700 -0.043 0.000 0.970 246 E HN 0.450 nan 8.360 nan 0.000 0.486 247 L N 0.999 122.215 121.223 -0.013 0.000 2.456 247 L HA 0.212 4.554 4.340 0.003 0.000 0.257 247 L C 0.770 177.641 176.870 0.001 0.000 1.162 247 L CA -0.383 54.457 54.840 0.001 0.000 0.808 247 L CB 0.563 42.643 42.059 0.035 0.000 1.136 247 L HN -0.294 nan 8.230 nan 0.000 0.466 248 K N 0.065 120.465 120.400 0.000 0.000 2.202 248 K HA 0.112 4.434 4.320 0.003 0.000 0.264 248 K C 0.917 177.519 176.600 0.003 0.000 1.010 248 K CA -0.526 55.757 56.287 -0.007 0.000 0.940 248 K CB 1.404 33.892 32.500 -0.020 0.000 0.983 248 K HN 0.307 nan 8.250 nan 0.000 0.475 249 V N 2.979 122.892 119.914 -0.001 0.000 2.332 249 V HA -0.310 3.812 4.120 0.003 0.000 0.248 249 V C 2.238 178.334 176.094 0.003 0.000 1.055 249 V CA 2.020 64.323 62.300 0.004 0.000 1.038 249 V CB -0.712 31.111 31.823 -0.001 0.000 0.651 249 V HN 0.838 nan 8.190 nan 0.000 0.450 250 K N -0.091 120.301 120.400 -0.012 0.000 2.097 250 K HA -0.174 4.148 4.320 0.003 0.000 0.206 250 K C 1.961 178.539 176.600 -0.037 0.000 1.049 250 K CA 2.001 58.274 56.287 -0.024 0.000 0.933 250 K CB -0.832 31.642 32.500 -0.043 0.000 0.717 250 K HN 0.432 nan 8.250 nan 0.000 0.442 251 T N 1.938 116.468 114.554 -0.039 0.000 2.737 251 T HA -0.107 4.246 4.350 0.003 0.000 0.265 251 T C 1.738 176.450 174.700 0.020 0.000 1.038 251 T CA 1.194 63.257 62.100 -0.062 0.000 1.144 251 T CB -0.225 68.656 68.868 0.021 0.000 0.866 251 T HN 0.117 nan 8.240 nan 0.000 0.434 252 L N 1.268 122.554 121.223 0.105 0.000 2.141 252 L HA 0.114 4.456 4.340 0.003 0.000 0.209 252 L C 2.479 179.413 176.870 0.107 0.000 1.094 252 L CA 1.559 56.500 54.840 0.168 0.000 0.763 252 L CB -0.614 41.505 42.059 0.100 0.000 0.908 252 L HN 0.082 nan 8.230 nan 0.000 0.437 253 R N -1.985 118.544 120.500 0.049 0.000 2.081 253 R HA -0.254 4.088 4.340 0.003 0.000 0.235 253 R C 2.370 178.677 176.300 0.012 0.000 1.131 253 R CA 1.811 57.928 56.100 0.027 0.000 0.960 253 R CB -0.605 29.705 30.300 0.017 0.000 0.856 253 R HN 0.441 nan 8.270 nan 0.000 0.436 254 Y N 0.449 120.648 120.300 -0.169 0.000 2.097 254 Y HA -0.256 4.296 4.550 0.003 0.000 0.282 254 Y C 1.692 177.467 175.900 -0.208 0.000 1.152 254 Y CA 1.983 59.925 58.100 -0.262 0.000 1.136 254 Y CB -0.490 37.680 38.460 -0.484 0.000 0.975 254 Y HN 0.015 nan 8.280 nan 0.000 0.498 255 F N 0.251 120.199 119.950 -0.003 0.000 2.234 255 F HA -0.179 4.350 4.527 0.003 0.000 0.299 255 F C 2.347 178.070 175.800 -0.128 0.000 1.087 255 F CA 1.271 59.212 58.000 -0.099 0.000 1.340 255 F CB -0.915 38.074 39.000 -0.020 0.000 1.031 255 F HN 0.140 nan 8.300 nan 0.000 0.500 256 N N 0.441 119.191 118.700 0.083 0.000 2.142 256 N HA -0.148 4.594 4.740 0.003 0.000 0.186 256 N C 1.780 177.273 175.510 -0.029 0.000 1.023 256 N CA 1.242 54.305 53.050 0.022 0.000 0.852 256 N CB -0.227 38.273 38.487 0.021 0.000 0.998 256 N HN 0.428 nan 8.380 nan 0.000 0.424 257 E N 0.534 120.687 120.200 -0.078 0.000 2.051 257 E HA -0.149 4.204 4.350 0.003 0.000 0.192 257 E C 1.991 178.516 176.600 -0.125 0.000 0.991 257 E CA 0.630 56.968 56.400 -0.102 0.000 0.799 257 E CB -0.078 29.541 29.700 -0.135 0.000 0.748 257 E HN 0.118 nan 8.360 nan 0.000 0.449 258 L N 1.288 122.388 121.223 -0.206 0.000 1.994 258 L HA -0.181 4.161 4.340 0.003 0.000 0.208 258 L C 1.941 178.778 176.870 -0.055 0.000 1.071 258 L CA 1.659 56.395 54.840 -0.172 0.000 0.745 258 L CB -0.077 41.841 42.059 -0.235 0.000 0.892 258 L HN 0.021 nan 8.230 nan 0.000 0.431 259 E N -0.837 119.348 120.200 -0.025 0.000 2.465 259 E HA 0.134 4.486 4.350 0.003 0.000 0.191 259 E C 1.992 178.600 176.600 0.013 0.000 1.053 259 E CA 0.622 57.023 56.400 0.003 0.000 0.869 259 E CB -0.042 29.640 29.700 -0.030 0.000 0.977 259 E HN 0.432 nan 8.360 nan 0.000 0.483 260 A N 2.015 124.835 122.820 0.001 0.000 1.881 260 A HA -0.266 4.056 4.320 0.003 0.000 0.219 260 A C 2.019 179.621 177.584 0.029 0.000 1.215 260 A CA 1.612 53.654 52.037 0.009 0.000 0.648 260 A CB -0.236 18.762 19.000 -0.002 0.000 0.832 260 A HN 0.096 nan 8.150 nan 0.000 0.455 261 E N -0.601 119.618 120.200 0.033 0.000 2.107 261 E HA -0.164 4.188 4.350 0.003 0.000 0.191 261 E C 1.702 178.347 176.600 0.076 0.000 0.982 261 E CA 1.293 57.720 56.400 0.045 0.000 0.809 261 E CB -0.662 29.060 29.700 0.037 0.000 0.756 261 E HN 0.772 nan 8.360 nan 0.000 0.459 262 N N 0.917 119.677 118.700 0.101 0.000 2.609 262 N HA -0.101 4.641 4.740 0.003 0.000 0.190 262 N C 1.620 177.286 175.510 0.261 0.000 1.157 262 N CA 0.807 53.965 53.050 0.181 0.000 0.918 262 N CB 0.027 38.643 38.487 0.215 0.000 0.978 262 N HN 0.350 nan 8.380 nan 0.000 0.448 263 I N -4.790 115.879 120.570 0.164 0.000 4.398 263 I HA 0.298 4.470 4.170 0.003 0.000 0.310 263 I C -0.213 175.973 176.117 0.115 0.000 1.232 263 I CA -0.339 61.065 61.300 0.172 0.000 1.312 263 I CB 0.083 38.122 38.000 0.064 0.000 1.347 263 I HN -0.209 nan 8.210 nan 0.000 0.454 264 K N 3.089 123.533 120.400 0.074 0.000 2.121 264 K HA 0.362 4.684 4.320 0.003 0.000 0.235 264 K C 0.478 177.109 176.600 0.051 0.000 1.200 264 K CA 0.306 56.625 56.287 0.052 0.000 1.115 264 K CB 0.267 32.788 32.500 0.034 0.000 1.474 264 K HN 0.595 nan 8.250 nan 0.000 0.295 265 G N 2.623 111.458 108.800 0.058 0.000 4.110 265 G HA2 0.200 4.162 3.960 0.003 0.000 0.292 265 G HA3 0.200 4.162 3.960 0.003 0.000 0.292 265 G C 0.103 175.026 174.900 0.038 0.000 1.020 265 G CA -0.412 44.715 45.100 0.045 0.000 0.808 265 G HN 0.479 nan 8.290 nan 0.000 0.474 266 L N 0.000 121.246 121.223 0.038 0.000 2.949 266 L HA 0.000 4.342 4.340 0.003 0.000 0.249 266 L CA 0.000 54.859 54.840 0.032 0.000 0.813 266 L CB 0.000 42.073 42.059 0.023 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502