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 2ri6_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTESSTSKFV KINEKGFSDF NIHYNEAGNG ETVIMLHGGG PGAGGWSNYY DATA SEQUENCE RNVGPFVDAG YRVILKDSPG FNKSDAVVMD EQRGLVNARA VKGLMDALDI DATA SEQUENCE DRAHLVGNAM GGATALNFAL EYPDRIGKLI LMGPGGLGPS MFAPMPMEGI DATA SEQUENCE KLLFKLYAEP SYETLKQMLQ VFLYDQSLIT EELLQGRWEA IQRQPEHLKN DATA SEQUENCE FLISAQKAPL STWDVTARLG EIKAKTFITW GRDDRFVPLD HGLKLLWNID DATA SEQUENCE DARLHVFSKC GHWAQWEHAD EFNRLVIDFL RHA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 177.036 176.870 0.277 0.000 1.165 4 L CA 0.000 54.977 54.840 0.229 0.000 0.813 4 L CB 0.000 42.260 42.059 0.335 0.000 0.961 5 T N -3.814 110.764 114.554 0.039 0.000 2.901 5 T HA 0.345 4.640 4.350 -0.092 0.000 0.293 5 T C 0.433 174.577 174.700 -0.925 0.000 1.084 5 T CA -0.650 61.299 62.100 -0.251 0.000 1.008 5 T CB 2.676 71.445 68.868 -0.165 0.000 1.170 5 T HN 0.649 nan 8.240 nan 0.000 0.509 6 E N 0.681 119.959 120.200 -1.536 0.000 2.058 6 E HA -0.170 4.125 4.350 -0.092 0.000 0.194 6 E C 1.997 178.222 176.600 -0.625 0.000 0.997 6 E CA 1.891 57.381 56.400 -1.516 0.000 0.801 6 E CB -0.363 28.531 29.700 -1.342 0.000 0.746 6 E HN 0.663 nan 8.360 nan 0.000 0.450 7 S N 0.090 115.538 115.700 -0.420 0.000 2.368 7 S HA -0.137 4.278 4.470 -0.092 0.000 0.225 7 S C 2.123 176.619 174.600 -0.173 0.000 1.030 7 S CA 1.950 60.014 58.200 -0.227 0.000 0.999 7 S CB -0.327 62.777 63.200 -0.160 0.000 0.844 7 S HN 0.425 nan 8.310 nan 0.000 0.459 8 S N 0.293 115.889 115.700 -0.173 0.000 2.453 8 S HA -0.060 4.355 4.470 -0.092 0.000 0.231 8 S C 1.738 176.284 174.600 -0.091 0.000 1.005 8 S CA 1.418 59.558 58.200 -0.100 0.000 0.949 8 S CB -0.827 62.337 63.200 -0.060 0.000 0.774 8 S HN 0.746 nan 8.310 nan 0.000 0.510 9 T N -1.546 112.927 114.554 -0.134 0.000 3.022 9 T HA 0.270 4.564 4.350 -0.092 0.000 0.250 9 T C 0.735 175.333 174.700 -0.170 0.000 1.060 9 T CA 0.175 62.224 62.100 -0.086 0.000 1.013 9 T CB -0.193 68.692 68.868 0.027 0.000 0.982 9 T HN 0.280 nan 8.240 nan 0.000 0.508 10 S N 1.500 117.086 115.700 -0.191 0.000 2.537 10 S HA 0.338 4.752 4.470 -0.092 0.000 0.286 10 S C -0.421 173.954 174.600 -0.375 0.000 1.299 10 S CA -0.200 57.862 58.200 -0.229 0.000 1.067 10 S CB -0.035 63.147 63.200 -0.031 0.000 0.864 10 S HN 0.506 nan 8.310 nan 0.000 0.494 11 K N 2.451 122.381 120.400 -0.782 0.000 2.512 11 K HA 0.519 4.783 4.320 -0.092 0.000 0.263 11 K C -1.644 174.383 176.600 -0.955 0.000 0.966 11 K CA -0.602 55.215 56.287 -0.782 0.000 0.851 11 K CB 1.475 33.346 32.500 -1.048 0.000 1.395 11 K HN 0.523 nan 8.250 nan 0.000 0.440 12 F N 0.386 120.230 119.950 -0.176 0.000 2.563 12 F HA 0.617 5.089 4.527 -0.092 0.000 0.316 12 F C -0.552 175.343 175.800 0.159 0.000 1.076 12 F CA -0.959 57.066 58.000 0.042 0.000 0.921 12 F CB 2.143 41.184 39.000 0.068 0.000 1.209 12 F HN 0.072 nan 8.300 nan 0.000 0.462 13 V N 3.465 123.627 119.914 0.414 0.000 2.851 13 V HA 0.486 4.551 4.120 -0.092 0.000 0.307 13 V C -1.376 174.845 176.094 0.212 0.000 1.129 13 V CA -0.833 61.640 62.300 0.288 0.000 0.932 13 V CB 2.141 34.124 31.823 0.267 0.000 1.024 13 V HN 0.584 nan 8.190 nan 0.000 0.426 14 K N 6.402 126.894 120.400 0.153 0.000 2.201 14 K HA 0.546 4.811 4.320 -0.092 0.000 0.278 14 K C -0.371 176.299 176.600 0.116 0.000 1.027 14 K CA -0.149 56.219 56.287 0.134 0.000 0.909 14 K CB 1.615 34.179 32.500 0.106 0.000 1.062 14 K HN 0.807 nan 8.250 nan 0.000 0.465 15 I N -0.568 120.083 120.570 0.135 0.000 2.693 15 I HA 0.466 4.580 4.170 -0.092 0.000 0.303 15 I C -0.595 175.605 176.117 0.138 0.000 1.025 15 I CA -0.789 60.563 61.300 0.085 0.000 1.086 15 I CB 1.957 39.950 38.000 -0.013 0.000 1.268 15 I HN 0.252 nan 8.210 nan 0.000 0.440 16 N N 3.374 122.139 118.700 0.108 0.000 2.519 16 N HA 0.428 5.113 4.740 -0.092 0.000 0.286 16 N C -1.557 174.021 175.510 0.114 0.000 1.079 16 N CA -0.273 52.858 53.050 0.135 0.000 0.878 16 N CB 2.093 40.638 38.487 0.097 0.000 1.375 16 N HN 0.710 nan 8.380 nan 0.000 0.514 17 E N 1.302 121.607 120.200 0.175 0.000 2.422 17 E HA 0.092 4.386 4.350 -0.092 0.000 0.289 17 E C -1.275 175.425 176.600 0.168 0.000 0.985 17 E CA -0.713 55.775 56.400 0.147 0.000 0.812 17 E CB 1.180 30.959 29.700 0.132 0.000 1.226 17 E HN 0.267 nan 8.360 nan 0.000 0.419 18 K N 2.907 123.360 120.400 0.087 0.000 3.908 18 K HA -0.222 4.043 4.320 -0.092 0.000 0.279 18 K C 0.785 177.341 176.600 -0.073 0.000 0.889 18 K CA 1.835 58.136 56.287 0.023 0.000 0.974 18 K CB -1.277 31.241 32.500 0.029 0.000 1.646 18 K HN 0.923 nan 8.250 nan 0.000 0.435 19 G N 3.147 111.885 108.800 -0.104 0.000 2.345 19 G HA2 -0.286 3.619 3.960 -0.092 0.000 0.218 19 G HA3 -0.286 3.619 3.960 -0.092 0.000 0.218 19 G C -0.168 174.568 174.900 -0.273 0.000 1.058 19 G CA -0.030 44.921 45.100 -0.248 0.000 0.632 19 G HN 0.448 nan 8.290 nan 0.000 0.508 20 F N 2.202 122.124 119.950 -0.047 0.000 2.438 20 F HA 0.692 5.164 4.527 -0.093 0.000 0.356 20 F C 0.785 176.622 175.800 0.062 0.000 1.099 20 F CA 0.000 57.980 58.000 -0.033 0.000 1.185 20 F CB 1.969 40.908 39.000 -0.102 0.000 1.115 20 F HN 0.086 nan 8.300 nan 0.000 0.526 21 S N 2.528 118.419 115.700 0.319 0.000 2.779 21 S HA 0.315 4.729 4.470 -0.092 0.000 0.293 21 S C -0.634 174.114 174.600 0.247 0.000 1.150 21 S CA -0.675 57.659 58.200 0.223 0.000 1.057 21 S CB 0.294 63.579 63.200 0.142 0.000 1.021 21 S HN 0.715 nan 8.310 nan 0.000 0.485 22 D N 2.566 123.089 120.400 0.205 0.000 2.689 22 D HA -0.225 4.360 4.640 -0.092 0.000 0.237 22 D C -0.854 175.573 176.300 0.212 0.000 1.148 22 D CA 0.941 55.041 54.000 0.167 0.000 0.656 22 D CB -1.380 39.485 40.800 0.108 0.000 1.050 22 D HN 0.455 nan 8.370 nan 0.000 0.426 23 F N 1.015 121.040 119.950 0.125 0.000 2.410 23 F HA 0.414 4.886 4.527 -0.092 0.000 0.349 23 F C 0.498 176.353 175.800 0.091 0.000 1.117 23 F CA -1.050 57.033 58.000 0.138 0.000 1.104 23 F CB 0.705 39.839 39.000 0.223 0.000 1.122 23 F HN -0.097 nan 8.300 nan 0.000 0.483 24 N N 6.007 124.572 118.700 -0.224 0.000 2.430 24 N HA 0.240 4.925 4.740 -0.092 0.000 0.265 24 N C -1.241 174.340 175.510 0.119 0.000 1.100 24 N CA -0.122 52.921 53.050 -0.012 0.000 0.961 24 N CB 0.350 38.801 38.487 -0.061 0.000 1.075 24 N HN 0.358 nan 8.380 nan 0.000 0.478 25 I N 3.287 124.018 120.570 0.269 0.000 2.378 25 I HA 0.140 4.255 4.170 -0.092 0.000 0.291 25 I C 0.283 176.614 176.117 0.356 0.000 0.992 25 I CA -0.618 60.863 61.300 0.301 0.000 1.154 25 I CB 1.036 39.156 38.000 0.200 0.000 1.315 25 I HN 0.566 nan 8.210 nan 0.000 0.448 26 H N 7.871 127.064 119.070 0.205 0.000 2.487 26 H HA 0.461 4.961 4.556 -0.092 0.000 0.333 26 H C -1.558 173.810 175.328 0.067 0.000 1.114 26 H CA -0.105 55.877 56.048 -0.111 0.000 1.310 26 H CB 1.483 31.128 29.762 -0.196 0.000 1.462 26 H HN 0.558 nan 8.280 nan 0.000 0.516 27 Y N 1.329 121.045 120.300 -0.974 0.000 2.638 27 Y HA 0.383 4.878 4.550 -0.092 0.000 0.335 27 Y C -1.754 173.771 175.900 -0.626 0.000 1.155 27 Y CA -1.437 56.319 58.100 -0.574 0.000 1.046 27 Y CB 0.761 39.071 38.460 -0.251 0.000 1.303 27 Y HN 0.473 nan 8.280 nan 0.000 0.460 28 N N 0.947 119.556 118.700 -0.152 0.000 2.372 28 N HA 0.390 5.075 4.740 -0.092 0.000 0.285 28 N C -1.766 173.811 175.510 0.112 0.000 1.008 28 N CA -0.921 52.097 53.050 -0.052 0.000 0.880 28 N CB 2.106 40.743 38.487 0.250 0.000 1.239 28 N HN 0.710 nan 8.380 nan 0.000 0.484 29 E N 1.692 121.929 120.200 0.062 0.000 2.222 29 E HA 0.808 5.103 4.350 -0.092 0.000 0.267 29 E C -1.589 175.081 176.600 0.117 0.000 0.884 29 E CA -0.934 55.551 56.400 0.142 0.000 0.764 29 E CB 1.322 31.141 29.700 0.199 0.000 1.169 29 E HN 0.617 nan 8.360 nan 0.000 0.413 30 A N 2.677 125.576 122.820 0.130 0.000 2.587 30 A HA 0.855 5.120 4.320 -0.092 0.000 0.293 30 A C -0.079 177.571 177.584 0.111 0.000 1.087 30 A CA -0.066 52.043 52.037 0.121 0.000 0.692 30 A CB 1.358 20.451 19.000 0.155 0.000 1.291 30 A HN 1.106 nan 8.150 nan 0.000 0.407 31 G N 0.647 109.502 108.800 0.092 0.000 2.795 31 G HA2 0.180 4.084 3.960 -0.092 0.000 0.664 31 G HA3 0.180 4.084 3.960 -0.092 0.000 0.664 31 G C -0.250 174.689 174.900 0.065 0.000 1.381 31 G CA 0.552 45.701 45.100 0.081 0.000 0.853 31 G HN 2.325 nan 8.290 nan 0.000 0.545 32 N N -0.916 117.811 118.700 0.045 0.000 1.986 32 N HA 0.312 4.997 4.740 -0.092 0.000 0.227 32 N C 1.053 176.574 175.510 0.018 0.000 1.387 32 N CA 1.320 54.389 53.050 0.032 0.000 0.810 32 N CB -0.127 38.373 38.487 0.021 0.000 1.140 32 N HN 1.264 nan 8.380 nan 0.000 0.504 33 G N 0.436 109.242 108.800 0.009 0.000 2.514 33 G HA2 0.218 4.123 3.960 -0.092 0.000 0.245 33 G HA3 0.218 4.123 3.960 -0.092 0.000 0.245 33 G C -0.393 174.531 174.900 0.040 0.000 1.488 33 G CA -0.517 44.572 45.100 -0.018 0.000 1.063 33 G HN 0.246 nan 8.290 nan 0.000 0.557 34 E N -0.066 120.174 120.200 0.067 0.000 2.502 34 E HA 0.132 4.426 4.350 -0.092 0.000 0.261 34 E C -0.081 176.649 176.600 0.217 0.000 0.974 34 E CA 0.437 56.926 56.400 0.148 0.000 0.936 34 E CB 0.339 30.208 29.700 0.282 0.000 0.926 34 E HN 0.181 nan 8.360 nan 0.000 0.459 35 T N 2.412 117.012 114.554 0.078 0.000 2.851 35 T HA 0.241 4.536 4.350 -0.092 0.000 0.298 35 T C -0.320 174.403 174.700 0.039 0.000 0.977 35 T CA -0.476 61.650 62.100 0.044 0.000 1.126 35 T CB 0.640 69.482 68.868 -0.042 0.000 0.916 35 T HN 0.098 nan 8.240 nan 0.000 0.529 36 V N 5.329 125.273 119.914 0.050 0.000 2.407 36 V HA 0.437 4.501 4.120 -0.092 0.000 0.291 36 V C -0.125 175.899 176.094 -0.118 0.000 1.018 36 V CA -0.783 61.510 62.300 -0.011 0.000 0.842 36 V CB 1.401 33.211 31.823 -0.022 0.000 0.996 36 V HN 0.783 nan 8.190 nan 0.000 0.426 37 I N 5.827 126.295 120.570 -0.169 0.000 2.321 37 I HA 0.454 4.569 4.170 -0.092 0.000 0.291 37 I C -0.045 175.902 176.117 -0.284 0.000 0.998 37 I CA -0.175 60.990 61.300 -0.225 0.000 1.227 37 I CB 1.396 39.243 38.000 -0.254 0.000 1.368 37 I HN 0.427 nan 8.210 nan 0.000 0.466 38 M N 7.451 126.823 119.600 -0.381 0.000 2.238 38 M HA 0.542 4.967 4.480 -0.092 0.000 0.350 38 M C -0.993 175.087 176.300 -0.367 0.000 1.138 38 M CA -0.488 54.440 55.300 -0.621 0.000 1.040 38 M CB 1.754 33.551 32.600 -1.338 0.000 1.639 38 M HN 0.376 nan 8.290 nan 0.000 0.451 39 L N 3.101 124.231 121.223 -0.155 0.000 2.362 39 L HA 0.499 4.784 4.340 -0.092 0.000 0.275 39 L C -0.327 176.622 176.870 0.132 0.000 0.998 39 L CA -1.017 53.796 54.840 -0.046 0.000 0.820 39 L CB 1.452 43.439 42.059 -0.119 0.000 1.270 39 L HN 0.726 nan 8.230 nan 0.000 0.415 40 H N 0.763 119.904 119.070 0.119 0.000 2.500 40 H HA 0.734 5.235 4.556 -0.093 0.000 0.351 40 H C 0.349 175.584 175.328 -0.156 0.000 1.281 40 H CA -0.526 55.521 56.048 -0.001 0.000 1.368 40 H CB 0.625 30.351 29.762 -0.061 0.000 1.616 40 H HN 0.561 nan 8.280 nan 0.000 0.591 41 G N -1.487 107.308 108.800 -0.008 0.000 2.621 41 G HA2 0.363 4.267 3.960 -0.092 0.000 0.271 41 G HA3 0.363 4.267 3.960 -0.092 0.000 0.271 41 G C 0.722 175.602 174.900 -0.034 0.000 1.236 41 G CA -0.593 44.479 45.100 -0.046 0.000 0.958 41 G HN 0.942 nan 8.290 nan 0.000 0.512 42 G N -1.116 107.719 108.800 0.060 0.000 3.337 42 G HA2 0.453 4.358 3.960 -0.092 0.000 0.246 42 G HA3 0.453 4.358 3.960 -0.092 0.000 0.246 42 G C 0.749 175.823 174.900 0.289 0.000 1.131 42 G CA 0.468 45.682 45.100 0.191 0.000 0.773 42 G HN 0.866 nan 8.290 nan 0.000 0.544 43 G N 0.535 109.376 108.800 0.069 0.000 2.569 43 G HA2 0.458 4.363 3.960 -0.092 0.000 0.249 43 G HA3 0.458 4.363 3.960 -0.092 0.000 0.249 43 G C -2.589 172.160 174.900 -0.252 0.000 1.216 43 G CA -0.968 44.041 45.100 -0.152 0.000 0.845 43 G HN -0.012 nan 8.290 nan 0.000 0.568 44 P HA 0.154 nan 4.420 nan 0.000 0.262 44 P C 0.981 178.065 177.300 -0.360 0.000 1.182 44 P CA 1.591 64.233 63.100 -0.765 0.000 0.761 44 P CB 0.891 32.048 31.700 -0.906 0.000 0.795 45 G N 1.881 110.553 108.800 -0.213 0.000 2.176 45 G HA2 -0.197 3.708 3.960 -0.092 0.000 0.253 45 G HA3 -0.197 3.708 3.960 -0.092 0.000 0.253 45 G C 0.476 175.298 174.900 -0.129 0.000 0.979 45 G CA -0.010 45.000 45.100 -0.149 0.000 0.641 45 G HN 0.845 nan 8.290 nan 0.000 0.530 46 A N -0.142 122.627 122.820 -0.084 0.000 2.425 46 A HA 0.786 5.051 4.320 -0.092 0.000 0.242 46 A C 0.992 178.377 177.584 -0.332 0.000 1.077 46 A CA 1.328 53.233 52.037 -0.221 0.000 0.781 46 A CB 0.761 19.636 19.000 -0.208 0.000 1.020 46 A HN 2.098 nan 8.150 nan 0.000 0.494 47 G N -0.939 107.560 108.800 -0.501 0.000 2.608 47 G HA2 0.509 4.414 3.960 -0.092 0.000 0.291 47 G HA3 0.509 4.414 3.960 -0.092 0.000 0.291 47 G C 0.547 175.357 174.900 -0.151 0.000 1.425 47 G CA 0.261 45.087 45.100 -0.456 0.000 0.787 47 G HN 1.201 nan 8.290 nan 0.000 0.484 48 G N -0.628 108.277 108.800 0.176 0.000 2.414 48 G HA2 -0.123 3.782 3.960 -0.092 0.000 0.215 48 G HA3 -0.123 3.782 3.960 -0.092 0.000 0.215 48 G C 1.431 176.559 174.900 0.380 0.000 1.188 48 G CA 1.389 46.714 45.100 0.376 0.000 0.783 48 G HN 0.534 nan 8.290 nan 0.000 0.537 49 W N 1.527 122.952 121.300 0.208 0.000 2.355 49 W HA -0.165 4.440 4.660 -0.091 0.000 0.309 49 W C 2.700 179.393 176.519 0.290 0.000 1.206 49 W CA 1.977 59.459 57.345 0.228 0.000 1.284 49 W CB -0.655 28.898 29.460 0.155 0.000 1.145 49 W HN 0.328 nan 8.180 nan 0.000 0.502 50 S N 0.707 116.595 115.700 0.314 0.000 2.380 50 S HA -0.287 4.128 4.470 -0.092 0.000 0.229 50 S C 1.633 176.390 174.600 0.261 0.000 1.043 50 S CA 1.951 60.285 58.200 0.224 0.000 1.038 50 S CB -0.783 62.440 63.200 0.037 0.000 0.872 50 S HN 0.420 nan 8.310 nan 0.000 0.456 51 N N -1.563 117.184 118.700 0.079 0.000 2.376 51 N HA 0.021 4.706 4.740 -0.092 0.000 0.177 51 N C 0.190 175.609 175.510 -0.152 0.000 1.024 51 N CA 0.902 53.913 53.050 -0.066 0.000 0.893 51 N CB 0.129 38.378 38.487 -0.397 0.000 0.980 51 N HN 0.484 nan 8.380 nan 0.000 0.439 52 Y N -0.909 119.427 120.300 0.060 0.000 2.675 52 Y HA 0.103 4.597 4.550 -0.093 0.000 0.248 52 Y C 0.857 176.565 175.900 -0.320 0.000 1.161 52 Y CA -0.787 57.237 58.100 -0.126 0.000 1.203 52 Y CB -0.408 37.976 38.460 -0.126 0.000 1.262 52 Y HN 0.124 nan 8.280 nan 0.000 0.544 53 Y N -0.995 119.089 120.300 -0.358 0.000 2.497 53 Y HA 0.038 4.533 4.550 -0.092 0.000 0.292 53 Y C 1.578 177.304 175.900 -0.290 0.000 1.137 53 Y CA 0.655 58.327 58.100 -0.713 0.000 1.285 53 Y CB -0.391 37.465 38.460 -1.008 0.000 0.991 53 Y HN -0.132 nan 8.280 nan 0.000 0.556 54 R N 0.383 120.466 120.500 -0.696 0.000 2.310 54 R HA 0.099 4.383 4.340 -0.092 0.000 0.202 54 R C 0.423 176.621 176.300 -0.170 0.000 0.933 54 R CA 0.888 56.718 56.100 -0.450 0.000 1.054 54 R CB -0.157 29.782 30.300 -0.602 0.000 0.985 54 R HN 0.567 nan 8.270 nan 0.000 0.489 55 N N -0.891 117.754 118.700 -0.091 0.000 2.460 55 N HA -0.046 4.639 4.740 -0.092 0.000 0.193 55 N C 1.437 177.006 175.510 0.097 0.000 1.080 55 N CA -0.006 53.093 53.050 0.081 0.000 0.869 55 N CB 0.333 38.861 38.487 0.068 0.000 1.201 55 N HN -0.135 nan 8.380 nan 0.000 0.457 56 V N 1.193 121.095 119.914 -0.020 0.000 2.287 56 V HA -0.151 3.914 4.120 -0.092 0.000 0.248 56 V C 2.011 178.189 176.094 0.140 0.000 1.053 56 V CA 2.498 64.811 62.300 0.021 0.000 1.027 56 V CB -0.988 30.821 31.823 -0.023 0.000 0.646 56 V HN 0.387 nan 8.190 nan 0.000 0.447 57 G N -0.222 108.650 108.800 0.120 0.000 2.453 57 G HA2 -0.175 3.729 3.960 -0.092 0.000 0.215 57 G HA3 -0.175 3.729 3.960 -0.092 0.000 0.215 57 G C -0.136 174.854 174.900 0.150 0.000 1.201 57 G CA 1.104 46.284 45.100 0.134 0.000 0.784 57 G HN 0.548 nan 8.290 nan 0.000 0.545 58 P HA -0.060 nan 4.420 nan 0.000 0.218 58 P C 1.343 178.736 177.300 0.154 0.000 1.148 58 P CA 0.748 63.924 63.100 0.127 0.000 0.822 58 P CB -0.094 31.671 31.700 0.107 0.000 0.784 59 F N -1.100 118.891 119.950 0.069 0.000 2.163 59 F HA -0.125 4.346 4.527 -0.094 0.000 0.297 59 F C 2.318 178.228 175.800 0.183 0.000 1.094 59 F CA 1.042 59.121 58.000 0.132 0.000 1.290 59 F CB -1.281 37.763 39.000 0.072 0.000 1.017 59 F HN -0.283 nan 8.300 nan 0.000 0.483 60 V N -0.042 120.054 119.914 0.304 0.000 2.343 60 V HA -0.282 3.783 4.120 -0.092 0.000 0.247 60 V C 1.946 178.100 176.094 0.100 0.000 1.051 60 V CA 2.016 64.428 62.300 0.186 0.000 1.036 60 V CB -0.575 31.340 31.823 0.153 0.000 0.654 60 V HN 0.212 nan 8.190 nan 0.000 0.451 61 D N 0.716 121.168 120.400 0.087 0.000 2.158 61 D HA -0.153 4.432 4.640 -0.092 0.000 0.197 61 D C 2.063 178.356 176.300 -0.011 0.000 0.995 61 D CA 1.689 55.709 54.000 0.033 0.000 0.846 61 D CB -0.277 40.541 40.800 0.030 0.000 0.941 61 D HN 0.484 nan 8.370 nan 0.000 0.456 62 A N -0.615 122.200 122.820 -0.008 0.000 2.206 62 A HA 0.359 4.624 4.320 -0.092 0.000 0.211 62 A C 1.772 179.207 177.584 -0.247 0.000 1.158 62 A CA 1.342 53.331 52.037 -0.080 0.000 0.761 62 A CB -0.051 18.938 19.000 -0.019 0.000 0.801 62 A HN 0.300 nan 8.150 nan 0.000 0.473 63 G N -2.988 105.687 108.800 -0.210 0.000 2.168 63 G HA2 -0.192 3.712 3.960 -0.092 0.000 0.197 63 G HA3 -0.192 3.712 3.960 -0.092 0.000 0.197 63 G C -0.143 174.518 174.900 -0.399 0.000 0.997 63 G CA -0.046 44.865 45.100 -0.315 0.000 0.658 63 G HN 0.345 nan 8.290 nan 0.000 0.513 64 Y N 0.392 120.721 120.300 0.050 0.000 2.335 64 Y HA 0.650 5.146 4.550 -0.091 0.000 0.323 64 Y C 1.039 176.988 175.900 0.081 0.000 1.224 64 Y CA -0.903 57.249 58.100 0.086 0.000 1.241 64 Y CB 0.770 39.328 38.460 0.163 0.000 1.235 64 Y HN 0.140 nan 8.280 nan 0.000 0.492 65 R N 2.026 122.658 120.500 0.220 0.000 2.234 65 R HA 0.498 4.783 4.340 -0.092 0.000 0.324 65 R C -1.760 174.625 176.300 0.142 0.000 1.054 65 R CA -0.268 55.918 56.100 0.143 0.000 0.912 65 R CB 0.305 30.659 30.300 0.089 0.000 1.030 65 R HN 0.572 nan 8.270 nan 0.000 0.455 66 V N 7.252 127.237 119.914 0.119 0.000 2.398 66 V HA 0.396 4.460 4.120 -0.092 0.000 0.286 66 V C 0.182 176.299 176.094 0.039 0.000 1.026 66 V CA -0.602 61.729 62.300 0.052 0.000 0.868 66 V CB 1.678 33.526 31.823 0.043 0.000 0.982 66 V HN 0.708 nan 8.190 nan 0.000 0.443 67 I N 5.933 126.489 120.570 -0.023 0.000 2.410 67 I HA 0.387 4.502 4.170 -0.092 0.000 0.286 67 I C -0.601 175.491 176.117 -0.041 0.000 1.009 67 I CA -0.386 60.921 61.300 0.012 0.000 1.111 67 I CB 1.623 39.575 38.000 -0.080 0.000 1.262 67 I HN 0.367 nan 8.210 nan 0.000 0.443 68 L N 7.217 128.470 121.223 0.050 0.000 2.270 68 L HA 0.401 4.686 4.340 -0.092 0.000 0.286 68 L C 0.198 177.146 176.870 0.130 0.000 1.059 68 L CA -0.375 54.499 54.840 0.057 0.000 0.839 68 L CB 0.456 42.620 42.059 0.176 0.000 1.221 68 L HN 0.526 nan 8.230 nan 0.000 0.431 69 K N 2.465 122.912 120.400 0.079 0.000 2.172 69 K HA 0.208 4.473 4.320 -0.092 0.000 0.276 69 K C -0.811 175.927 176.600 0.229 0.000 1.013 69 K CA -0.731 55.617 56.287 0.102 0.000 0.913 69 K CB 1.122 33.604 32.500 -0.029 0.000 1.055 69 K HN 0.371 nan 8.250 nan 0.000 0.461 70 D N 2.327 122.893 120.400 0.277 0.000 2.316 70 D HA 0.105 4.690 4.640 -0.092 0.000 0.245 70 D C -0.390 176.116 176.300 0.343 0.000 1.171 70 D CA 0.095 54.346 54.000 0.417 0.000 0.856 70 D CB 1.437 42.475 40.800 0.397 0.000 1.090 70 D HN 0.361 nan 8.370 nan 0.000 0.476 71 S N 2.821 118.726 115.700 0.341 0.000 2.579 71 S HA 0.182 4.596 4.470 -0.092 0.000 0.275 71 S C -2.196 172.618 174.600 0.356 0.000 1.345 71 S CA -0.922 57.372 58.200 0.158 0.000 1.031 71 S CB 0.426 63.552 63.200 -0.124 0.000 0.892 71 S HN 0.292 nan 8.310 nan 0.000 0.529 72 P HA 0.107 nan 4.420 nan 0.000 0.262 72 P C 0.737 178.300 177.300 0.439 0.000 1.182 72 P CA 1.137 64.503 63.100 0.443 0.000 0.761 72 P CB 0.082 31.949 31.700 0.277 0.000 0.795 73 G N 1.094 110.068 108.800 0.291 0.000 2.143 73 G HA2 -0.245 3.660 3.960 -0.092 0.000 0.248 73 G HA3 -0.245 3.660 3.960 -0.092 0.000 0.248 73 G C -0.273 174.136 174.900 -0.818 0.000 0.991 73 G CA -0.483 44.541 45.100 -0.128 0.000 0.689 73 G HN 0.415 nan 8.290 nan 0.000 0.522 74 F N -0.863 118.809 119.950 -0.463 0.000 2.565 74 F HA 0.590 5.061 4.527 -0.092 0.000 0.313 74 F C 0.889 176.650 175.800 -0.065 0.000 1.091 74 F CA -0.099 57.733 58.000 -0.281 0.000 0.915 74 F CB 1.782 40.836 39.000 0.089 0.000 1.208 74 F HN 0.174 nan 8.300 nan 0.000 0.453 75 N N 1.266 120.098 118.700 0.221 0.000 1.194 75 N HA -0.325 4.360 4.740 -0.092 0.000 0.131 75 N C 0.570 176.251 175.510 0.286 0.000 0.688 75 N CA 2.262 55.444 53.050 0.220 0.000 0.927 75 N CB -0.371 38.202 38.487 0.143 0.000 1.224 75 N HN 0.728 nan 8.380 nan 0.000 0.529 76 K N -0.238 120.279 120.400 0.196 0.000 2.374 76 K HA 0.267 4.531 4.320 -0.092 0.000 0.196 76 K C -0.078 176.724 176.600 0.337 0.000 1.023 76 K CA -0.015 56.378 56.287 0.177 0.000 1.103 76 K CB 0.217 32.631 32.500 -0.144 0.000 0.848 76 K HN 0.231 nan 8.250 nan 0.000 0.528 77 S N 1.377 117.289 115.700 0.353 0.000 2.614 77 S HA 0.055 4.469 4.470 -0.092 0.000 0.265 77 S C -0.064 174.682 174.600 0.243 0.000 1.303 77 S CA -0.543 57.851 58.200 0.323 0.000 1.000 77 S CB 0.706 64.123 63.200 0.362 0.000 0.935 77 S HN 0.121 nan 8.310 nan 0.000 0.551 78 D N 1.581 121.966 120.400 -0.024 0.000 2.449 78 D HA 0.298 4.883 4.640 -0.092 0.000 0.236 78 D C 0.268 176.676 176.300 0.180 0.000 1.149 78 D CA 0.240 54.111 54.000 -0.214 0.000 0.878 78 D CB 0.459 40.608 40.800 -1.085 0.000 1.198 78 D HN 0.588 nan 8.370 nan 0.000 0.446 79 A N 1.522 124.492 122.820 0.250 0.000 2.445 79 A HA 0.442 4.706 4.320 -0.092 0.000 0.242 79 A C -0.168 177.650 177.584 0.390 0.000 1.075 79 A CA -0.176 52.089 52.037 0.380 0.000 0.777 79 A CB 0.719 19.849 19.000 0.216 0.000 1.013 79 A HN 0.361 nan 8.150 nan 0.000 0.493 80 V N 2.352 122.490 119.914 0.373 0.000 3.077 80 V HA 0.495 4.560 4.120 -0.092 0.000 0.299 80 V C -1.269 174.943 176.094 0.196 0.000 1.276 80 V CA -0.474 62.030 62.300 0.340 0.000 0.993 80 V CB 2.360 34.450 31.823 0.445 0.000 1.076 80 V HN 0.829 nan 8.190 nan 0.000 0.434 81 V N 6.920 126.911 119.914 0.128 0.000 2.384 81 V HA 0.546 4.611 4.120 -0.092 0.000 0.287 81 V C 0.084 176.192 176.094 0.022 0.000 1.020 81 V CA -0.345 61.994 62.300 0.065 0.000 0.850 81 V CB 1.582 33.435 31.823 0.050 0.000 0.987 81 V HN 0.858 nan 8.190 nan 0.000 0.436 82 M N 3.933 123.531 119.600 -0.003 0.000 2.300 82 M HA 0.391 4.816 4.480 -0.092 0.000 0.348 82 M C 0.124 176.398 176.300 -0.043 0.000 1.151 82 M CA -0.508 54.767 55.300 -0.042 0.000 1.046 82 M CB 1.539 34.111 32.600 -0.047 0.000 1.647 82 M HN 0.807 nan 8.290 nan 0.000 0.451 83 D N -0.562 119.806 120.400 -0.054 0.000 2.398 83 D HA 0.133 4.718 4.640 -0.092 0.000 0.210 83 D C -0.240 176.037 176.300 -0.039 0.000 1.094 83 D CA 0.021 53.999 54.000 -0.036 0.000 0.839 83 D CB 0.434 41.215 40.800 -0.032 0.000 0.963 83 D HN 0.459 nan 8.370 nan 0.000 0.506 84 E N 0.392 120.553 120.200 -0.066 0.000 2.249 84 E HA 0.267 4.562 4.350 -0.092 0.000 0.263 84 E C -0.496 176.033 176.600 -0.118 0.000 0.950 84 E CA -1.143 55.212 56.400 -0.076 0.000 0.827 84 E CB 1.199 30.842 29.700 -0.095 0.000 1.220 84 E HN 0.161 nan 8.360 nan 0.000 0.411 85 Q N 1.060 120.768 119.800 -0.153 0.000 2.283 85 Q HA -0.023 4.262 4.340 -0.092 0.000 0.301 85 Q C 0.456 176.090 176.000 -0.610 0.000 1.063 85 Q CA 0.561 56.116 55.803 -0.413 0.000 0.952 85 Q CB 0.608 29.121 28.738 -0.374 0.000 1.166 85 Q HN 0.412 nan 8.270 nan 0.000 0.381 86 R N 2.760 122.681 120.500 -0.964 0.000 2.120 86 R HA -0.132 4.153 4.340 -0.092 0.000 0.234 86 R C 2.117 178.084 176.300 -0.555 0.000 1.123 86 R CA 1.264 56.979 56.100 -0.642 0.000 0.975 86 R CB -0.587 29.399 30.300 -0.523 0.000 0.866 86 R HN 0.949 nan 8.270 nan 0.000 0.446 87 G N 1.662 109.997 108.800 -0.775 0.000 2.440 87 G HA2 -0.270 3.634 3.960 -0.092 0.000 0.218 87 G HA3 -0.270 3.634 3.960 -0.092 0.000 0.218 87 G C 1.356 176.154 174.900 -0.171 0.000 1.154 87 G CA 0.497 45.391 45.100 -0.343 0.000 0.767 87 G HN 0.193 nan 8.290 nan 0.000 0.552 88 L N 0.707 121.811 121.223 -0.198 0.000 2.027 88 L HA 0.043 4.328 4.340 -0.092 0.000 0.206 88 L C 2.932 179.784 176.870 -0.029 0.000 1.074 88 L CA 1.426 56.208 54.840 -0.096 0.000 0.745 88 L CB -0.563 41.426 42.059 -0.116 0.000 0.898 88 L HN 0.075 nan 8.230 nan 0.000 0.433 89 V N 0.556 120.431 119.914 -0.064 0.000 2.295 89 V HA -0.299 3.765 4.120 -0.092 0.000 0.246 89 V C 2.415 178.599 176.094 0.150 0.000 1.049 89 V CA 1.947 64.266 62.300 0.030 0.000 1.024 89 V CB -1.065 30.738 31.823 -0.034 0.000 0.648 89 V HN 0.512 nan 8.190 nan 0.000 0.447 90 N N 0.731 119.463 118.700 0.053 0.000 2.094 90 N HA -0.173 4.512 4.740 -0.092 0.000 0.191 90 N C 1.834 177.395 175.510 0.085 0.000 1.023 90 N CA 1.810 54.885 53.050 0.042 0.000 0.857 90 N CB -0.612 37.855 38.487 -0.034 0.000 1.013 90 N HN 0.527 nan 8.380 nan 0.000 0.426 91 A N 1.195 124.100 122.820 0.142 0.000 1.930 91 A HA -0.075 4.190 4.320 -0.092 0.000 0.217 91 A C 2.233 180.061 177.584 0.406 0.000 1.175 91 A CA 1.083 53.311 52.037 0.319 0.000 0.627 91 A CB -0.366 18.818 19.000 0.306 0.000 0.815 91 A HN 0.232 nan 8.150 nan 0.000 0.443 92 R N -0.398 120.295 120.500 0.321 0.000 2.096 92 R HA -0.093 4.192 4.340 -0.092 0.000 0.235 92 R C 2.422 178.822 176.300 0.166 0.000 1.127 92 R CA 1.230 57.516 56.100 0.309 0.000 0.968 92 R CB -0.457 30.037 30.300 0.323 0.000 0.861 92 R HN 0.511 nan 8.270 nan 0.000 0.440 93 A N 0.646 123.509 122.820 0.071 0.000 1.930 93 A HA -0.097 4.168 4.320 -0.092 0.000 0.217 93 A C 2.341 179.848 177.584 -0.127 0.000 1.175 93 A CA 1.262 53.142 52.037 -0.262 0.000 0.627 93 A CB -0.439 18.282 19.000 -0.465 0.000 0.815 93 A HN 0.112 nan 8.150 nan 0.000 0.443 94 V N 0.403 120.309 119.914 -0.014 0.000 2.343 94 V HA -0.286 3.778 4.120 -0.092 0.000 0.247 94 V C 2.536 178.639 176.094 0.015 0.000 1.051 94 V CA 2.388 64.665 62.300 -0.040 0.000 1.036 94 V CB -0.672 31.099 31.823 -0.086 0.000 0.654 94 V HN 0.664 nan 8.190 nan 0.000 0.451 95 K N 0.273 120.743 120.400 0.115 0.000 2.057 95 K HA -0.150 4.114 4.320 -0.092 0.000 0.207 95 K C 2.200 178.735 176.600 -0.108 0.000 1.049 95 K CA 1.618 57.865 56.287 -0.066 0.000 0.931 95 K CB -0.601 31.538 32.500 -0.601 0.000 0.714 95 K HN 0.501 nan 8.250 nan 0.000 0.440 96 G N 1.902 110.650 108.800 -0.087 0.000 2.440 96 G HA2 -0.278 3.627 3.960 -0.092 0.000 0.218 96 G HA3 -0.278 3.627 3.960 -0.092 0.000 0.218 96 G C 1.493 176.344 174.900 -0.081 0.000 1.154 96 G CA 0.901 45.959 45.100 -0.071 0.000 0.767 96 G HN 0.368 nan 8.290 nan 0.000 0.552 97 L N -0.220 120.934 121.223 -0.114 0.000 2.017 97 L HA 0.004 4.289 4.340 -0.092 0.000 0.208 97 L C 2.935 179.714 176.870 -0.151 0.000 1.073 97 L CA 1.554 56.302 54.840 -0.153 0.000 0.745 97 L CB -0.161 41.764 42.059 -0.224 0.000 0.894 97 L HN 0.230 nan 8.230 nan 0.000 0.432 98 M N -0.440 119.083 119.600 -0.128 0.000 2.117 98 M HA -0.217 4.208 4.480 -0.092 0.000 0.262 98 M C 1.761 178.016 176.300 -0.076 0.000 1.065 98 M CA 1.738 56.975 55.300 -0.105 0.000 1.114 98 M CB -0.563 31.998 32.600 -0.064 0.000 1.361 98 M HN 0.271 nan 8.290 nan 0.000 0.408 99 D N 0.604 120.963 120.400 -0.068 0.000 2.117 99 D HA -0.084 4.501 4.640 -0.092 0.000 0.197 99 D C 2.026 178.304 176.300 -0.036 0.000 0.987 99 D CA 1.640 55.611 54.000 -0.050 0.000 0.829 99 D CB -0.234 40.536 40.800 -0.049 0.000 0.961 99 D HN 0.338 nan 8.370 nan 0.000 0.460 100 A N 0.403 123.200 122.820 -0.038 0.000 1.972 100 A HA -0.076 4.189 4.320 -0.092 0.000 0.219 100 A C 2.129 179.702 177.584 -0.018 0.000 1.169 100 A CA 0.853 52.880 52.037 -0.017 0.000 0.635 100 A CB -0.495 18.500 19.000 -0.007 0.000 0.810 100 A HN 0.246 nan 8.150 nan 0.000 0.446 101 L N -1.276 119.918 121.223 -0.048 0.000 2.607 101 L HA 0.107 4.391 4.340 -0.092 0.000 0.228 101 L C 0.290 177.141 176.870 -0.032 0.000 1.123 101 L CA 0.273 55.087 54.840 -0.043 0.000 0.890 101 L CB -0.239 41.761 42.059 -0.098 0.000 1.103 101 L HN 0.347 nan 8.230 nan 0.000 0.468 102 D N 1.384 121.766 120.400 -0.030 0.000 2.723 102 D HA -0.205 4.380 4.640 -0.092 0.000 0.236 102 D C -0.283 175.999 176.300 -0.029 0.000 1.138 102 D CA 0.633 54.619 54.000 -0.023 0.000 0.676 102 D CB -0.946 39.848 40.800 -0.011 0.000 1.069 102 D HN 0.260 nan 8.370 nan 0.000 0.430 103 I N 0.325 120.870 120.570 -0.042 0.000 2.312 103 I HA 0.202 4.317 4.170 -0.092 0.000 0.290 103 I C 1.434 177.531 176.117 -0.034 0.000 1.008 103 I CA -0.666 60.606 61.300 -0.046 0.000 1.226 103 I CB 1.551 39.507 38.000 -0.073 0.000 1.371 103 I HN -0.076 nan 8.210 nan 0.000 0.468 104 D N 4.839 125.223 120.400 -0.027 0.000 2.120 104 D HA 0.008 4.592 4.640 -0.092 0.000 0.202 104 D C 0.745 177.044 176.300 -0.001 0.000 0.972 104 D CA 1.310 55.302 54.000 -0.013 0.000 0.837 104 D CB 0.496 41.289 40.800 -0.013 0.000 0.989 104 D HN 0.406 nan 8.370 nan 0.000 0.469 105 R N -0.832 119.653 120.500 -0.025 0.000 2.673 105 R HA 0.722 5.007 4.340 -0.092 0.000 0.281 105 R C -1.773 174.463 176.300 -0.107 0.000 0.991 105 R CA -0.792 55.290 56.100 -0.029 0.000 0.896 105 R CB 2.081 32.355 30.300 -0.044 0.000 1.201 105 R HN 0.063 nan 8.270 nan 0.000 0.457 106 A N 2.464 125.210 122.820 -0.122 0.000 2.435 106 A HA 0.510 4.775 4.320 -0.092 0.000 0.304 106 A C -1.291 176.160 177.584 -0.222 0.000 1.064 106 A CA -0.782 51.126 52.037 -0.215 0.000 0.727 106 A CB 1.048 19.919 19.000 -0.215 0.000 1.284 106 A HN 0.738 nan 8.150 nan 0.000 0.415 107 H N 1.157 120.194 119.070 -0.055 0.000 2.652 107 H HA 0.402 4.903 4.556 -0.092 0.000 0.349 107 H C -0.593 174.673 175.328 -0.103 0.000 1.099 107 H CA 0.272 56.289 56.048 -0.051 0.000 1.417 107 H CB 0.736 30.459 29.762 -0.065 0.000 1.457 107 H HN 0.442 nan 8.280 nan 0.000 0.568 108 L N 2.829 124.081 121.223 0.048 0.000 2.329 108 L HA 0.380 4.664 4.340 -0.092 0.000 0.279 108 L C -0.244 176.624 176.870 -0.003 0.000 1.014 108 L CA -0.982 53.825 54.840 -0.055 0.000 0.814 108 L CB 2.042 44.040 42.059 -0.102 0.000 1.257 108 L HN 0.210 nan 8.230 nan 0.000 0.424 109 V N 1.710 121.582 119.914 -0.070 0.000 2.378 109 V HA 0.683 4.747 4.120 -0.092 0.000 0.288 109 V C 0.241 176.337 176.094 0.005 0.000 1.016 109 V CA -0.394 61.899 62.300 -0.013 0.000 0.840 109 V CB 1.663 33.422 31.823 -0.106 0.000 0.994 109 V HN 0.896 nan 8.190 nan 0.000 0.431 110 G N 3.232 112.085 108.800 0.088 0.000 2.702 110 G HA2 0.397 4.301 3.960 -0.092 0.000 0.295 110 G HA3 0.397 4.301 3.960 -0.092 0.000 0.295 110 G C -1.043 173.913 174.900 0.094 0.000 1.446 110 G CA -0.493 44.657 45.100 0.083 0.000 0.983 110 G HN 0.484 nan 8.290 nan 0.000 0.520 111 N N 1.705 120.456 118.700 0.084 0.000 2.425 111 N HA 0.557 5.242 4.740 -0.092 0.000 0.268 111 N C 0.917 176.385 175.510 -0.070 0.000 0.991 111 N CA 0.837 53.861 53.050 -0.044 0.000 0.931 111 N CB 1.651 40.053 38.487 -0.141 0.000 1.130 111 N HN 1.090 nan 8.380 nan 0.000 0.493 112 A N 4.569 127.350 122.820 -0.066 0.000 5.195 112 A HA -0.344 3.921 4.320 -0.092 0.000 0.310 112 A C 1.648 179.338 177.584 0.176 0.000 1.951 112 A CA 1.728 53.806 52.037 0.069 0.000 0.714 112 A CB -1.739 17.271 19.000 0.017 0.000 1.301 112 A HN 0.732 nan 8.150 nan 0.000 0.369 113 M N -0.040 119.691 119.600 0.218 0.000 2.144 113 M HA -0.122 4.303 4.480 -0.092 0.000 0.260 113 M C 1.883 178.249 176.300 0.109 0.000 1.067 113 M CA 3.189 58.659 55.300 0.283 0.000 1.095 113 M CB -0.718 32.041 32.600 0.265 0.000 1.365 113 M HN 1.085 nan 8.290 nan 0.000 0.406 114 G N -0.995 107.805 108.800 0.000 0.000 2.432 114 G HA2 -0.127 3.778 3.960 -0.092 0.000 0.219 114 G HA3 -0.127 3.778 3.960 -0.092 0.000 0.219 114 G C 1.362 176.280 174.900 0.030 0.000 1.135 114 G CA 0.795 45.870 45.100 -0.042 0.000 0.767 114 G HN 0.629 nan 8.290 nan 0.000 0.550 115 G N 1.061 109.905 108.800 0.072 0.000 2.402 115 G HA2 0.074 3.979 3.960 -0.092 0.000 0.216 115 G HA3 0.074 3.979 3.960 -0.092 0.000 0.216 115 G C 2.040 177.021 174.900 0.136 0.000 1.162 115 G CA 1.425 46.587 45.100 0.104 0.000 0.777 115 G HN 0.587 nan 8.290 nan 0.000 0.539 116 A N 0.457 123.383 122.820 0.176 0.000 1.902 116 A HA -0.038 4.227 4.320 -0.092 0.000 0.217 116 A C 2.531 180.173 177.584 0.096 0.000 1.181 116 A CA 2.502 54.651 52.037 0.188 0.000 0.623 116 A CB -1.055 18.136 19.000 0.317 0.000 0.818 116 A HN 0.293 nan 8.150 nan 0.000 0.443 117 T N 0.427 115.012 114.554 0.053 0.000 2.684 117 T HA -0.097 4.198 4.350 -0.092 0.000 0.267 117 T C 2.213 176.972 174.700 0.097 0.000 1.036 117 T CA 1.842 63.962 62.100 0.033 0.000 1.148 117 T CB -0.517 68.338 68.868 -0.023 0.000 0.863 117 T HN 0.622 nan 8.240 nan 0.000 0.436 118 A N 0.956 123.827 122.820 0.085 0.000 1.902 118 A HA 0.026 4.291 4.320 -0.092 0.000 0.217 118 A C 2.332 180.020 177.584 0.173 0.000 1.181 118 A CA 1.173 53.278 52.037 0.112 0.000 0.623 118 A CB -0.833 18.212 19.000 0.074 0.000 0.818 118 A HN 0.467 nan 8.150 nan 0.000 0.443 119 L N -0.263 121.046 121.223 0.143 0.000 2.017 119 L HA -0.211 4.073 4.340 -0.092 0.000 0.208 119 L C 2.463 179.400 176.870 0.111 0.000 1.073 119 L CA 1.385 56.305 54.840 0.133 0.000 0.745 119 L CB -0.595 41.540 42.059 0.126 0.000 0.894 119 L HN 0.460 nan 8.230 nan 0.000 0.432 120 N N -0.359 118.398 118.700 0.095 0.000 2.120 120 N HA -0.227 4.458 4.740 -0.092 0.000 0.188 120 N C 1.896 177.430 175.510 0.040 0.000 1.024 120 N CA 1.509 54.581 53.050 0.037 0.000 0.852 120 N CB -0.212 38.280 38.487 0.007 0.000 1.003 120 N HN 0.210 nan 8.380 nan 0.000 0.424 121 F N 2.115 122.080 119.950 0.024 0.000 2.095 121 F HA -0.176 4.295 4.527 -0.093 0.000 0.298 121 F C 2.435 178.275 175.800 0.066 0.000 1.104 121 F CA 1.495 59.558 58.000 0.106 0.000 1.232 121 F CB -0.278 38.810 39.000 0.147 0.000 0.987 121 F HN -0.015 nan 8.300 nan 0.000 0.475 122 A N 0.396 123.392 122.820 0.294 0.000 1.940 122 A HA -0.173 4.091 4.320 -0.092 0.000 0.219 122 A C 2.244 179.838 177.584 0.017 0.000 1.176 122 A CA 1.953 54.099 52.037 0.182 0.000 0.631 122 A CB -1.127 17.982 19.000 0.181 0.000 0.814 122 A HN 0.524 nan 8.150 nan 0.000 0.446 123 L N -1.040 120.161 121.223 -0.037 0.000 2.044 123 L HA -0.093 4.192 4.340 -0.092 0.000 0.205 123 L C 2.594 179.330 176.870 -0.224 0.000 1.075 123 L CA 1.094 55.878 54.840 -0.093 0.000 0.747 123 L CB -0.415 41.601 42.059 -0.072 0.000 0.903 123 L HN 0.302 nan 8.230 nan 0.000 0.435 124 E N -0.446 119.499 120.200 -0.425 0.000 2.158 124 E HA -0.072 4.223 4.350 -0.092 0.000 0.191 124 E C -0.036 176.015 176.600 -0.915 0.000 0.982 124 E CA 0.990 56.924 56.400 -0.777 0.000 0.823 124 E CB 0.178 29.163 29.700 -1.191 0.000 0.766 124 E HN 0.461 nan 8.360 nan 0.000 0.468 125 Y N 0.133 120.202 120.300 -0.384 0.000 2.495 125 Y HA 0.259 4.754 4.550 -0.092 0.000 0.362 125 Y C -1.773 173.970 175.900 -0.263 0.000 0.956 125 Y CA -2.489 55.350 58.100 -0.434 0.000 1.127 125 Y CB 0.811 38.766 38.460 -0.841 0.000 1.173 125 Y HN -0.028 nan 8.280 nan 0.000 0.639 126 P HA -0.159 nan 4.420 nan 0.000 0.220 126 P C 0.785 178.122 177.300 0.063 0.000 1.148 126 P CA 1.615 64.731 63.100 0.027 0.000 0.803 126 P CB 0.383 32.088 31.700 0.008 0.000 0.782 127 D N -1.024 119.406 120.400 0.050 0.000 2.349 127 D HA -0.074 4.511 4.640 -0.092 0.000 0.224 127 D C 1.307 177.652 176.300 0.075 0.000 1.029 127 D CA 0.332 54.364 54.000 0.053 0.000 0.879 127 D CB -0.185 40.636 40.800 0.035 0.000 0.906 127 D HN 0.099 nan 8.370 nan 0.000 0.528 128 R N 0.150 120.724 120.500 0.124 0.000 2.437 128 R HA 0.386 4.671 4.340 -0.092 0.000 0.257 128 R C 0.398 176.895 176.300 0.328 0.000 0.927 128 R CA -0.359 55.858 56.100 0.196 0.000 1.078 128 R CB 0.953 31.372 30.300 0.199 0.000 1.161 128 R HN 0.295 nan 8.270 nan 0.000 0.529 129 I N -0.420 120.329 120.570 0.299 0.000 2.562 129 I HA 0.443 4.557 4.170 -0.092 0.000 0.301 129 I C 0.616 176.812 176.117 0.131 0.000 1.003 129 I CA -0.588 60.868 61.300 0.260 0.000 1.127 129 I CB 1.976 40.197 38.000 0.369 0.000 1.304 129 I HN 0.091 nan 8.210 nan 0.000 0.446 130 G N 5.742 114.590 108.800 0.081 0.000 2.992 130 G HA2 0.263 4.167 3.960 -0.092 0.000 0.195 130 G HA3 0.263 4.167 3.960 -0.092 0.000 0.195 130 G C -0.264 174.787 174.900 0.251 0.000 2.032 130 G CA -0.281 44.890 45.100 0.118 0.000 0.831 130 G HN 0.522 nan 8.290 nan 0.000 0.647 131 K N -0.551 120.122 120.400 0.454 0.000 2.090 131 K HA 0.581 4.846 4.320 -0.092 0.000 0.249 131 K C -1.393 175.391 176.600 0.306 0.000 0.995 131 K CA -0.552 55.911 56.287 0.293 0.000 0.914 131 K CB 1.835 34.377 32.500 0.070 0.000 1.057 131 K HN 0.168 nan 8.250 nan 0.000 0.462 132 L N 2.740 124.164 121.223 0.336 0.000 2.349 132 L HA 0.474 4.759 4.340 -0.092 0.000 0.278 132 L C -1.636 175.374 176.870 0.233 0.000 0.996 132 L CA -0.416 54.572 54.840 0.246 0.000 0.825 132 L CB 1.196 43.383 42.059 0.213 0.000 1.243 132 L HN 0.466 nan 8.230 nan 0.000 0.412 133 I N 5.939 126.612 120.570 0.173 0.000 2.436 133 I HA 0.506 4.620 4.170 -0.092 0.000 0.289 133 I C -0.891 175.328 176.117 0.170 0.000 1.010 133 I CA -0.173 61.215 61.300 0.146 0.000 1.098 133 I CB 1.789 39.847 38.000 0.096 0.000 1.266 133 I HN 0.419 nan 8.210 nan 0.000 0.434 134 L N 6.699 128.039 121.223 0.195 0.000 2.381 134 L HA 0.640 4.925 4.340 -0.092 0.000 0.274 134 L C -1.030 175.941 176.870 0.169 0.000 0.988 134 L CA -0.677 54.264 54.840 0.169 0.000 0.824 134 L CB 1.833 43.992 42.059 0.167 0.000 1.263 134 L HN 0.487 nan 8.230 nan 0.000 0.410 135 M N 2.396 122.044 119.600 0.080 0.000 2.046 135 M HA 0.428 4.853 4.480 -0.092 0.000 0.309 135 M C 0.609 176.730 176.300 -0.298 0.000 0.935 135 M CA -0.272 55.008 55.300 -0.034 0.000 0.915 135 M CB 1.634 34.234 32.600 0.000 0.000 1.474 135 M HN 0.683 nan 8.290 nan 0.000 0.415 136 G N 3.466 111.825 108.800 -0.735 0.000 2.393 136 G HA2 -0.172 3.733 3.960 -0.092 0.000 0.299 136 G HA3 -0.172 3.733 3.960 -0.092 0.000 0.299 136 G C -2.501 172.169 174.900 -0.385 0.000 0.990 136 G CA -0.820 43.546 45.100 -1.222 0.000 1.118 136 G HN 0.419 nan 8.290 nan 0.000 0.513 137 P HA 0.299 nan 4.420 nan 0.000 0.268 137 P C 0.936 178.417 177.300 0.301 0.000 1.204 137 P CA 0.859 64.048 63.100 0.147 0.000 0.768 137 P CB 0.852 32.677 31.700 0.208 0.000 0.842 138 G N 0.785 109.780 108.800 0.325 0.000 2.528 138 G HA2 0.454 4.358 3.960 -0.092 0.000 0.289 138 G HA3 0.454 4.358 3.960 -0.092 0.000 0.289 138 G C 0.793 175.922 174.900 0.382 0.000 1.192 138 G CA -0.303 45.014 45.100 0.362 0.000 0.921 138 G HN 0.767 nan 8.290 nan 0.000 0.512 139 G N -1.230 107.745 108.800 0.290 0.000 2.179 139 G HA2 -0.256 3.648 3.960 -0.092 0.000 0.260 139 G HA3 -0.256 3.648 3.960 -0.092 0.000 0.260 139 G C 0.861 175.901 174.900 0.233 0.000 0.977 139 G CA 0.468 45.729 45.100 0.269 0.000 0.641 139 G HN 0.753 nan 8.290 nan 0.000 0.533 140 L N 1.327 122.659 121.223 0.183 0.000 2.801 140 L HA 0.440 4.725 4.340 -0.092 0.000 0.250 140 L C 1.784 178.583 176.870 -0.118 0.000 1.222 140 L CA 0.673 55.487 54.840 -0.042 0.000 1.054 140 L CB -0.931 40.973 42.059 -0.259 0.000 1.330 140 L HN 1.027 nan 8.230 nan 0.000 0.426 141 G N 0.592 109.442 108.800 0.083 0.000 2.642 141 G HA2 -0.222 3.682 3.960 -0.092 0.000 0.231 141 G HA3 -0.222 3.682 3.960 -0.092 0.000 0.231 141 G C -2.647 172.378 174.900 0.209 0.000 1.338 141 G CA -0.738 44.420 45.100 0.098 0.000 0.883 141 G HN 0.202 nan 8.290 nan 0.000 0.570 142 P HA 0.446 nan 4.420 nan 0.000 0.274 142 P C -0.053 177.400 177.300 0.255 0.000 1.237 142 P CA 0.271 63.460 63.100 0.147 0.000 0.793 142 P CB 1.463 33.197 31.700 0.057 0.000 0.977 143 S N 1.072 116.831 115.700 0.098 0.000 2.610 143 S HA 0.261 4.676 4.470 -0.092 0.000 0.273 143 S C 1.382 175.946 174.600 -0.060 0.000 1.274 143 S CA -0.651 57.553 58.200 0.007 0.000 1.023 143 S CB 0.011 63.157 63.200 -0.090 0.000 0.962 143 S HN 0.220 nan 8.310 nan 0.000 0.523 144 M N 3.220 122.731 119.600 -0.147 0.000 2.562 144 M HA 0.156 4.581 4.480 -0.092 0.000 0.257 144 M C 0.044 175.805 176.300 -0.899 0.000 1.099 144 M CA 1.079 56.073 55.300 -0.510 0.000 1.099 144 M CB -0.998 31.218 32.600 -0.641 0.000 1.427 144 M HN 0.733 nan 8.290 nan 0.000 0.489 145 F N -0.877 119.054 119.950 -0.031 0.000 2.671 145 F HA 0.400 4.914 4.527 -0.021 0.000 0.303 145 F C 1.114 176.895 175.800 -0.031 0.000 0.935 145 F CA -0.580 57.401 58.000 -0.031 0.000 1.136 145 F CB -0.337 38.641 39.000 -0.037 0.000 0.929 145 F HN -0.146 nan 8.300 nan 0.000 0.659 146 A N 1.999 124.888 122.820 0.114 0.000 2.276 146 A HA 0.595 4.860 4.320 -0.092 0.000 0.300 146 A C -2.410 175.184 177.584 0.017 0.000 1.235 146 A CA -1.427 50.645 52.037 0.059 0.000 0.867 146 A CB -0.482 18.537 19.000 0.032 0.000 1.137 146 A HN -0.089 nan 8.150 nan 0.000 0.527 147 P HA 0.178 nan 4.420 nan 0.000 0.264 147 P C -0.459 176.836 177.300 -0.008 0.000 1.183 147 P CA 0.718 63.817 63.100 -0.001 0.000 0.763 147 P CB 0.344 32.044 31.700 0.000 0.000 0.807 148 M N 3.597 123.190 119.600 -0.013 0.000 2.535 148 M HA 0.410 4.835 4.480 -0.092 0.000 0.314 148 M C -2.036 174.248 176.300 -0.026 0.000 1.153 148 M CA -1.923 53.368 55.300 -0.015 0.000 0.924 148 M CB 1.781 34.379 32.600 -0.004 0.000 1.710 148 M HN 0.275 nan 8.290 nan 0.000 0.451 149 P HA 0.236 nan 4.420 nan 0.000 0.271 149 P C -0.982 176.298 177.300 -0.033 0.000 1.218 149 P CA -0.036 63.046 63.100 -0.030 0.000 0.780 149 P CB 0.628 32.303 31.700 -0.042 0.000 0.901 150 M N 0.959 120.537 119.600 -0.036 0.000 2.232 150 M HA -0.005 4.419 4.480 -0.092 0.000 0.321 150 M C 1.858 178.080 176.300 -0.130 0.000 1.101 150 M CA 0.174 55.434 55.300 -0.066 0.000 1.181 150 M CB 0.375 32.943 32.600 -0.054 0.000 1.432 150 M HN 0.582 nan 8.290 nan 0.000 0.457 151 E N 1.726 121.844 120.200 -0.135 0.000 2.108 151 E HA -0.237 4.058 4.350 -0.092 0.000 0.203 151 E C 1.618 178.018 176.600 -0.333 0.000 1.022 151 E CA 2.084 58.386 56.400 -0.164 0.000 0.823 151 E CB -0.123 29.510 29.700 -0.112 0.000 0.744 151 E HN 1.005 nan 8.360 nan 0.000 0.456 152 G N 0.826 109.217 108.800 -0.682 0.000 2.422 152 G HA2 -0.178 3.727 3.960 -0.092 0.000 0.218 152 G HA3 -0.178 3.727 3.960 -0.092 0.000 0.218 152 G C 1.524 175.802 174.900 -1.036 0.000 1.140 152 G CA 0.579 44.700 45.100 -1.632 0.000 0.775 152 G HN 0.211 nan 8.290 nan 0.000 0.545 153 I N 0.926 121.204 120.570 -0.487 0.000 2.315 153 I HA -0.055 4.060 4.170 -0.092 0.000 0.248 153 I C 2.539 178.745 176.117 0.147 0.000 1.117 153 I CA 0.999 62.285 61.300 -0.022 0.000 1.404 153 I CB -0.835 37.221 38.000 0.094 0.000 1.071 153 I HN 0.210 nan 8.210 nan 0.000 0.419 154 K N 0.282 120.700 120.400 0.031 0.000 2.063 154 K HA -0.192 4.072 4.320 -0.092 0.000 0.208 154 K C 2.054 178.713 176.600 0.098 0.000 1.048 154 K CA 1.155 57.491 56.287 0.081 0.000 0.928 154 K CB -0.221 32.279 32.500 0.000 0.000 0.713 154 K HN 0.119 nan 8.250 nan 0.000 0.442 155 L N 1.242 122.462 121.223 -0.004 0.000 2.046 155 L HA -0.130 4.155 4.340 -0.092 0.000 0.208 155 L C 2.228 179.131 176.870 0.056 0.000 1.077 155 L CA 1.241 56.088 54.840 0.012 0.000 0.747 155 L CB -0.775 41.263 42.059 -0.034 0.000 0.896 155 L HN 0.206 nan 8.230 nan 0.000 0.432 156 L N -1.921 119.349 121.223 0.078 0.000 2.042 156 L HA -0.256 4.029 4.340 -0.092 0.000 0.210 156 L C 2.386 179.304 176.870 0.080 0.000 1.076 156 L CA 1.559 56.432 54.840 0.056 0.000 0.749 156 L CB -0.312 41.818 42.059 0.118 0.000 0.893 156 L HN 0.107 nan 8.230 nan 0.000 0.432 157 F N 0.431 120.496 119.950 0.191 0.000 2.234 157 F HA -0.158 4.313 4.527 -0.094 0.000 0.299 157 F C 2.618 178.523 175.800 0.174 0.000 1.087 157 F CA 1.735 59.876 58.000 0.234 0.000 1.340 157 F CB -0.310 38.788 39.000 0.164 0.000 1.031 157 F HN 0.067 nan 8.300 nan 0.000 0.500 158 K N 0.374 120.932 120.400 0.264 0.000 2.026 158 K HA -0.211 4.054 4.320 -0.092 0.000 0.208 158 K C 2.114 178.785 176.600 0.117 0.000 1.048 158 K CA 1.404 57.787 56.287 0.160 0.000 0.929 158 K CB -0.425 32.134 32.500 0.097 0.000 0.713 158 K HN 0.223 nan 8.250 nan 0.000 0.439 159 L N 0.544 121.801 121.223 0.056 0.000 2.093 159 L HA -0.118 4.167 4.340 -0.092 0.000 0.208 159 L C 1.863 178.716 176.870 -0.029 0.000 1.085 159 L CA 1.577 56.406 54.840 -0.019 0.000 0.755 159 L CB -0.544 41.444 42.059 -0.118 0.000 0.904 159 L HN 0.235 nan 8.230 nan 0.000 0.435 160 Y N -0.646 119.642 120.300 -0.020 0.000 2.165 160 Y HA -0.269 4.225 4.550 -0.093 0.000 0.286 160 Y C 2.477 178.412 175.900 0.059 0.000 1.155 160 Y CA 1.565 59.653 58.100 -0.021 0.000 1.164 160 Y CB -0.325 38.100 38.460 -0.059 0.000 0.978 160 Y HN 0.337 nan 8.280 nan 0.000 0.513 161 A N -0.576 122.402 122.820 0.263 0.000 1.975 161 A HA -0.014 4.251 4.320 -0.092 0.000 0.215 161 A C 0.701 178.370 177.584 0.141 0.000 1.170 161 A CA 0.925 53.083 52.037 0.202 0.000 0.656 161 A CB -0.024 19.095 19.000 0.199 0.000 0.821 161 A HN 0.379 nan 8.150 nan 0.000 0.449 162 E N 0.485 120.760 120.200 0.124 0.000 3.132 162 E HA 0.213 4.508 4.350 -0.092 0.000 0.241 162 E C -2.845 173.819 176.600 0.107 0.000 1.196 162 E CA -2.054 54.408 56.400 0.103 0.000 0.869 162 E CB 1.457 31.208 29.700 0.084 0.000 1.387 162 E HN 0.289 nan 8.360 nan 0.000 0.393 163 P HA -0.015 nan 4.420 nan 0.000 0.267 163 P C -0.561 176.927 177.300 0.315 0.000 1.205 163 P CA 0.194 63.419 63.100 0.208 0.000 0.765 163 P CB 1.163 32.968 31.700 0.176 0.000 0.828 164 S N 2.117 117.955 115.700 0.230 0.000 2.565 164 S HA 0.208 4.623 4.470 -0.092 0.000 0.269 164 S C 0.320 174.627 174.600 -0.488 0.000 1.153 164 S CA -0.653 57.526 58.200 -0.035 0.000 0.835 164 S CB 0.810 63.997 63.200 -0.022 0.000 1.122 164 S HN 0.323 nan 8.310 nan 0.000 0.462 165 Y N 1.395 121.046 120.300 -1.082 0.000 2.224 165 Y HA -0.011 4.484 4.550 -0.091 0.000 0.289 165 Y C 2.220 177.838 175.900 -0.470 0.000 1.146 165 Y CA 2.221 59.683 58.100 -1.064 0.000 1.182 165 Y CB -0.034 37.790 38.460 -1.061 0.000 0.983 165 Y HN 0.771 nan 8.280 nan 0.000 0.524 166 E N -0.755 119.316 120.200 -0.215 0.000 2.072 166 E HA -0.138 4.156 4.350 -0.092 0.000 0.191 166 E C 2.204 178.709 176.600 -0.158 0.000 0.985 166 E CA 1.737 58.049 56.400 -0.148 0.000 0.801 166 E CB -0.610 29.049 29.700 -0.067 0.000 0.750 166 E HN 0.422 nan 8.360 nan 0.000 0.452 167 T N 2.009 116.483 114.554 -0.134 0.000 2.867 167 T HA -0.107 4.187 4.350 -0.092 0.000 0.268 167 T C 1.892 176.517 174.700 -0.125 0.000 1.057 167 T CA 0.691 62.736 62.100 -0.091 0.000 1.136 167 T CB -0.211 68.633 68.868 -0.039 0.000 0.874 167 T HN 0.028 nan 8.240 nan 0.000 0.466 168 L N 1.669 122.775 121.223 -0.195 0.000 2.012 168 L HA -0.011 4.273 4.340 -0.092 0.000 0.210 168 L C 2.314 179.035 176.870 -0.248 0.000 1.073 168 L CA 1.906 56.613 54.840 -0.222 0.000 0.748 168 L CB -0.541 41.364 42.059 -0.257 0.000 0.891 168 L HN 0.058 nan 8.230 nan 0.000 0.431 169 K N -1.003 119.204 120.400 -0.322 0.000 2.057 169 K HA -0.227 4.038 4.320 -0.092 0.000 0.207 169 K C 2.126 178.656 176.600 -0.116 0.000 1.049 169 K CA 1.860 57.999 56.287 -0.246 0.000 0.931 169 K CB -0.162 32.178 32.500 -0.267 0.000 0.714 169 K HN 0.532 nan 8.250 nan 0.000 0.440 170 Q N 0.109 119.853 119.800 -0.095 0.000 2.096 170 Q HA -0.219 4.065 4.340 -0.092 0.000 0.204 170 Q C 2.179 178.180 176.000 0.003 0.000 0.982 170 Q CA 2.041 57.823 55.803 -0.036 0.000 0.850 170 Q CB -0.119 28.599 28.738 -0.033 0.000 0.901 170 Q HN 0.426 nan 8.270 nan 0.000 0.422 171 M N 0.022 119.615 119.600 -0.012 0.000 2.132 171 M HA -0.176 4.248 4.480 -0.092 0.000 0.263 171 M C 1.546 177.921 176.300 0.126 0.000 1.065 171 M CA 1.155 56.491 55.300 0.061 0.000 1.122 171 M CB 0.116 32.715 32.600 -0.002 0.000 1.365 171 M HN 0.199 nan 8.290 nan 0.000 0.411 172 L N 0.586 121.816 121.223 0.011 0.000 2.141 172 L HA -0.174 4.110 4.340 -0.092 0.000 0.209 172 L C 2.325 179.304 176.870 0.182 0.000 1.094 172 L CA 1.708 56.587 54.840 0.065 0.000 0.763 172 L CB -1.129 40.904 42.059 -0.043 0.000 0.908 172 L HN 0.401 nan 8.230 nan 0.000 0.437 173 Q N -1.359 118.509 119.800 0.114 0.000 2.124 173 Q HA -0.149 4.135 4.340 -0.092 0.000 0.202 173 Q C 2.172 178.271 176.000 0.165 0.000 0.977 173 Q CA 1.386 57.256 55.803 0.112 0.000 0.850 173 Q CB -0.087 28.682 28.738 0.053 0.000 0.901 173 Q HN 0.369 nan 8.270 nan 0.000 0.429 174 V N -0.237 119.811 119.914 0.224 0.000 2.788 174 V HA -0.146 3.919 4.120 -0.092 0.000 0.251 174 V C 1.653 178.051 176.094 0.507 0.000 1.068 174 V CA 0.962 63.437 62.300 0.291 0.000 1.090 174 V CB -0.389 31.560 31.823 0.211 0.000 0.710 174 V HN 0.281 nan 8.190 nan 0.000 0.467 175 F N 0.610 120.771 119.950 0.353 0.000 2.234 175 F HA 0.101 4.574 4.527 -0.090 0.000 0.299 175 F C 0.912 176.826 175.800 0.189 0.000 1.087 175 F CA 1.064 59.173 58.000 0.182 0.000 1.340 175 F CB 0.221 39.188 39.000 -0.055 0.000 1.031 175 F HN -0.014 nan 8.300 nan 0.000 0.500 176 L N -1.004 120.397 121.223 0.297 0.000 2.334 176 L HA 0.164 4.448 4.340 -0.092 0.000 0.276 176 L C 0.526 177.545 176.870 0.249 0.000 1.014 176 L CA -0.897 54.099 54.840 0.260 0.000 0.815 176 L CB 1.484 43.746 42.059 0.340 0.000 1.268 176 L HN -0.032 nan 8.230 nan 0.000 0.428 177 Y N 1.119 121.506 120.300 0.146 0.000 2.130 177 Y HA -0.087 4.408 4.550 -0.092 0.000 0.287 177 Y C 1.158 177.125 175.900 0.111 0.000 1.124 177 Y CA 1.098 59.275 58.100 0.127 0.000 1.118 177 Y CB 0.280 38.816 38.460 0.127 0.000 0.994 177 Y HN 0.580 nan 8.280 nan 0.000 0.497 178 D N 0.692 121.197 120.400 0.176 0.000 2.352 178 D HA 0.015 4.599 4.640 -0.092 0.000 0.245 178 D C 0.610 176.944 176.300 0.057 0.000 1.224 178 D CA 0.047 54.084 54.000 0.062 0.000 0.879 178 D CB 0.988 41.858 40.800 0.116 0.000 1.057 178 D HN 0.331 nan 8.370 nan 0.000 0.491 179 Q N 1.808 121.604 119.800 -0.006 0.000 2.291 179 Q HA -0.118 4.166 4.340 -0.092 0.000 0.206 179 Q C 1.712 177.747 176.000 0.057 0.000 0.976 179 Q CA 0.792 56.614 55.803 0.031 0.000 0.875 179 Q CB -0.349 28.385 28.738 -0.006 0.000 0.927 179 Q HN 0.604 nan 8.270 nan 0.000 0.450 180 S N -0.448 115.278 115.700 0.043 0.000 2.603 180 S HA 0.034 4.449 4.470 -0.092 0.000 0.229 180 S C 1.689 176.333 174.600 0.074 0.000 0.972 180 S CA 0.129 58.356 58.200 0.046 0.000 0.935 180 S CB -0.249 62.963 63.200 0.020 0.000 0.769 180 S HN 0.304 nan 8.310 nan 0.000 0.536 181 L N 0.420 121.717 121.223 0.124 0.000 2.509 181 L HA 0.373 4.657 4.340 -0.092 0.000 0.222 181 L C 0.434 177.502 176.870 0.331 0.000 1.123 181 L CA 0.260 55.233 54.840 0.221 0.000 0.856 181 L CB -0.205 42.034 42.059 0.299 0.000 0.985 181 L HN 0.321 nan 8.230 nan 0.000 0.456 182 I N 1.183 121.884 120.570 0.219 0.000 2.227 182 I HA 0.030 4.144 4.170 -0.092 0.000 0.297 182 I C 0.846 177.045 176.117 0.137 0.000 1.173 182 I CA -0.218 61.188 61.300 0.178 0.000 1.356 182 I CB -0.095 37.972 38.000 0.112 0.000 1.485 182 I HN 0.136 nan 8.210 nan 0.000 0.604 183 T N -0.040 114.616 114.554 0.170 0.000 2.847 183 T HA 0.230 4.524 4.350 -0.092 0.000 0.279 183 T C 1.184 175.956 174.700 0.121 0.000 0.984 183 T CA -0.754 61.428 62.100 0.137 0.000 0.988 183 T CB 1.687 70.650 68.868 0.159 0.000 1.040 183 T HN 0.332 nan 8.240 nan 0.000 0.528 184 E N 0.378 120.644 120.200 0.111 0.000 2.110 184 E HA -0.178 4.117 4.350 -0.092 0.000 0.193 184 E C 1.907 178.584 176.600 0.129 0.000 0.988 184 E CA 1.376 57.849 56.400 0.122 0.000 0.804 184 E CB -0.256 29.506 29.700 0.103 0.000 0.745 184 E HN 0.942 nan 8.360 nan 0.000 0.458 185 E N 0.575 120.848 120.200 0.121 0.000 2.058 185 E HA -0.203 4.092 4.350 -0.092 0.000 0.194 185 E C 2.198 178.874 176.600 0.126 0.000 0.997 185 E CA 0.875 57.346 56.400 0.118 0.000 0.801 185 E CB -0.081 29.692 29.700 0.121 0.000 0.746 185 E HN 0.100 nan 8.360 nan 0.000 0.450 186 L N 0.862 122.176 121.223 0.151 0.000 1.994 186 L HA -0.167 4.118 4.340 -0.092 0.000 0.208 186 L C 2.236 179.143 176.870 0.060 0.000 1.071 186 L CA 1.642 56.559 54.840 0.128 0.000 0.745 186 L CB -0.559 41.600 42.059 0.167 0.000 0.892 186 L HN 0.249 nan 8.230 nan 0.000 0.431 187 L N -0.898 120.357 121.223 0.054 0.000 2.012 187 L HA -0.281 4.004 4.340 -0.092 0.000 0.210 187 L C 2.692 179.656 176.870 0.156 0.000 1.073 187 L CA 1.731 56.571 54.840 -0.001 0.000 0.748 187 L CB -0.545 41.480 42.059 -0.057 0.000 0.891 187 L HN 0.405 nan 8.230 nan 0.000 0.431 188 Q N -0.701 119.234 119.800 0.226 0.000 2.119 188 Q HA -0.138 4.147 4.340 -0.092 0.000 0.201 188 Q C 2.275 178.395 176.000 0.200 0.000 0.972 188 Q CA 1.358 57.326 55.803 0.274 0.000 0.847 188 Q CB -0.356 28.495 28.738 0.188 0.000 0.903 188 Q HN 0.613 nan 8.270 nan 0.000 0.433 189 G N 0.694 109.566 108.800 0.120 0.000 2.404 189 G HA2 -0.225 3.679 3.960 -0.092 0.000 0.215 189 G HA3 -0.225 3.679 3.960 -0.092 0.000 0.215 189 G C 1.484 176.409 174.900 0.042 0.000 1.174 189 G CA 0.251 45.391 45.100 0.066 0.000 0.780 189 G HN 0.078 nan 8.290 nan 0.000 0.537 190 R N -0.381 120.137 120.500 0.029 0.000 2.092 190 R HA -0.033 4.251 4.340 -0.092 0.000 0.231 190 R C 2.159 178.501 176.300 0.070 0.000 1.119 190 R CA 0.720 56.804 56.100 -0.027 0.000 0.970 190 R CB -0.918 29.310 30.300 -0.120 0.000 0.864 190 R HN 0.683 nan 8.270 nan 0.000 0.440 191 W N 2.193 123.465 121.300 -0.047 0.000 2.381 191 W HA -0.248 4.356 4.660 -0.093 0.000 0.301 191 W C 1.824 178.342 176.519 -0.001 0.000 1.205 191 W CA 1.578 58.928 57.345 0.008 0.000 1.285 191 W CB 0.111 29.674 29.460 0.172 0.000 1.133 191 W HN 0.162 nan 8.180 nan 0.000 0.521 192 E N 1.284 121.478 120.200 -0.011 0.000 2.085 192 E HA -0.231 4.064 4.350 -0.092 0.000 0.194 192 E C 2.025 178.510 176.600 -0.191 0.000 0.994 192 E CA 2.622 58.937 56.400 -0.142 0.000 0.801 192 E CB -0.864 28.815 29.700 -0.035 0.000 0.743 192 E HN 0.107 nan 8.360 nan 0.000 0.453 193 A N 0.303 123.045 122.820 -0.129 0.000 1.969 193 A HA -0.055 4.209 4.320 -0.092 0.000 0.218 193 A C 2.347 179.828 177.584 -0.171 0.000 1.169 193 A CA 1.398 53.364 52.037 -0.118 0.000 0.635 193 A CB -0.582 18.370 19.000 -0.079 0.000 0.810 193 A HN 0.389 nan 8.150 nan 0.000 0.445 194 I N -0.741 119.680 120.570 -0.249 0.000 2.233 194 I HA -0.260 3.855 4.170 -0.092 0.000 0.243 194 I C 2.723 178.579 176.117 -0.434 0.000 1.093 194 I CA 1.231 62.338 61.300 -0.322 0.000 1.380 194 I CB -0.340 37.465 38.000 -0.325 0.000 1.067 194 I HN 0.388 nan 8.210 nan 0.000 0.413 195 Q N 0.186 119.602 119.800 -0.641 0.000 2.170 195 Q HA -0.230 4.054 4.340 -0.092 0.000 0.203 195 Q C 2.256 178.064 176.000 -0.320 0.000 0.976 195 Q CA 1.204 56.667 55.803 -0.567 0.000 0.858 195 Q CB -0.185 28.155 28.738 -0.663 0.000 0.907 195 Q HN 0.407 nan 8.270 nan 0.000 0.433 196 R N 0.409 120.752 120.500 -0.262 0.000 2.153 196 R HA -0.100 4.185 4.340 -0.092 0.000 0.218 196 R C 0.514 176.706 176.300 -0.180 0.000 1.072 196 R CA 0.892 56.881 56.100 -0.185 0.000 0.990 196 R CB 0.398 30.610 30.300 -0.146 0.000 0.889 196 R HN -0.083 nan 8.270 nan 0.000 0.452 197 Q N -0.283 119.400 119.800 -0.195 0.000 3.484 197 Q HA 0.236 4.521 4.340 -0.092 0.000 0.255 197 Q C -2.214 173.670 176.000 -0.193 0.000 0.909 197 Q CA -2.052 53.603 55.803 -0.247 0.000 0.774 197 Q CB 1.819 30.332 28.738 -0.374 0.000 1.431 197 Q HN 0.039 nan 8.270 nan 0.000 0.423 198 P HA -0.162 nan 4.420 nan 0.000 0.219 198 P C 0.571 177.844 177.300 -0.046 0.000 1.146 198 P CA 0.957 64.002 63.100 -0.091 0.000 0.808 198 P CB 0.562 32.212 31.700 -0.083 0.000 0.779 199 E N -0.658 119.487 120.200 -0.091 0.000 2.110 199 E HA -0.196 4.099 4.350 -0.092 0.000 0.193 199 E C 2.024 178.654 176.600 0.050 0.000 0.988 199 E CA 1.056 57.432 56.400 -0.041 0.000 0.804 199 E CB -0.696 28.953 29.700 -0.085 0.000 0.745 199 E HN 0.448 nan 8.360 nan 0.000 0.458 200 H N 0.134 119.201 119.070 -0.004 0.000 2.387 200 H HA -0.081 4.420 4.556 -0.092 0.000 0.299 200 H C 2.127 177.483 175.328 0.047 0.000 1.090 200 H CA 0.710 56.748 56.048 -0.018 0.000 1.332 200 H CB -0.234 29.463 29.762 -0.108 0.000 1.386 200 H HN 0.062 nan 8.280 nan 0.000 0.516 201 L N 1.178 122.530 121.223 0.216 0.000 1.994 201 L HA -0.156 4.128 4.340 -0.092 0.000 0.208 201 L C 2.362 179.378 176.870 0.244 0.000 1.071 201 L CA 1.582 56.621 54.840 0.332 0.000 0.745 201 L CB -0.559 41.633 42.059 0.221 0.000 0.892 201 L HN 0.123 nan 8.230 nan 0.000 0.431 202 K N -0.350 120.143 120.400 0.155 0.000 2.044 202 K HA -0.171 4.093 4.320 -0.092 0.000 0.210 202 K C 1.843 178.506 176.600 0.105 0.000 1.049 202 K CA 1.482 57.839 56.287 0.117 0.000 0.927 202 K CB -0.784 31.764 32.500 0.080 0.000 0.713 202 K HN 0.356 nan 8.250 nan 0.000 0.443 203 N N 0.662 119.430 118.700 0.113 0.000 2.244 203 N HA -0.107 4.577 4.740 -0.092 0.000 0.183 203 N C 1.654 177.199 175.510 0.059 0.000 1.016 203 N CA 0.635 53.742 53.050 0.095 0.000 0.866 203 N CB -0.447 38.120 38.487 0.132 0.000 0.980 203 N HN 0.140 nan 8.380 nan 0.000 0.430 204 F N 1.659 121.538 119.950 -0.118 0.000 2.126 204 F HA -0.081 4.390 4.527 -0.094 0.000 0.299 204 F C 2.014 177.692 175.800 -0.203 0.000 1.096 204 F CA 1.129 58.966 58.000 -0.272 0.000 1.255 204 F CB -0.167 38.363 39.000 -0.784 0.000 0.997 204 F HN -0.063 nan 8.300 nan 0.000 0.479 205 L N -0.190 121.054 121.223 0.034 0.000 2.056 205 L HA -0.226 4.059 4.340 -0.092 0.000 0.207 205 L C 2.418 179.316 176.870 0.045 0.000 1.078 205 L CA 1.337 56.236 54.840 0.099 0.000 0.749 205 L CB -0.682 41.478 42.059 0.168 0.000 0.901 205 L HN 0.168 nan 8.230 nan 0.000 0.433 206 I N -0.761 119.826 120.570 0.029 0.000 2.226 206 I HA -0.286 3.828 4.170 -0.092 0.000 0.245 206 I C 2.608 178.718 176.117 -0.012 0.000 1.100 206 I CA 1.166 62.478 61.300 0.020 0.000 1.374 206 I CB -0.288 37.729 38.000 0.029 0.000 1.057 206 I HN 0.168 nan 8.210 nan 0.000 0.413 207 S N 0.740 116.404 115.700 -0.061 0.000 2.368 207 S HA -0.169 4.246 4.470 -0.092 0.000 0.225 207 S C 2.230 176.785 174.600 -0.076 0.000 1.030 207 S CA 1.386 59.533 58.200 -0.089 0.000 0.999 207 S CB -0.362 62.743 63.200 -0.158 0.000 0.844 207 S HN 0.561 nan 8.310 nan 0.000 0.459 208 A N 1.025 123.774 122.820 -0.119 0.000 1.969 208 A HA -0.093 4.171 4.320 -0.092 0.000 0.218 208 A C 2.073 179.687 177.584 0.051 0.000 1.169 208 A CA 1.048 53.085 52.037 -0.000 0.000 0.635 208 A CB -0.455 18.616 19.000 0.119 0.000 0.810 208 A HN 0.513 nan 8.150 nan 0.000 0.445 209 Q N -0.344 119.476 119.800 0.033 0.000 2.119 209 Q HA -0.123 4.162 4.340 -0.092 0.000 0.201 209 Q C 1.914 177.928 176.000 0.022 0.000 0.972 209 Q CA 1.486 57.304 55.803 0.024 0.000 0.847 209 Q CB -0.117 28.636 28.738 0.024 0.000 0.903 209 Q HN 0.638 nan 8.270 nan 0.000 0.433 210 K N -0.229 120.182 120.400 0.019 0.000 2.148 210 K HA 0.009 4.274 4.320 -0.092 0.000 0.204 210 K C 0.347 176.968 176.600 0.036 0.000 1.050 210 K CA 0.945 57.243 56.287 0.018 0.000 0.942 210 K CB 0.339 32.842 32.500 0.005 0.000 0.724 210 K HN -0.009 nan 8.250 nan 0.000 0.446 211 A N 1.978 124.838 122.820 0.066 0.000 2.876 211 A HA 0.347 4.611 4.320 -0.092 0.000 0.309 211 A C -2.792 174.925 177.584 0.222 0.000 1.168 211 A CA -1.415 50.697 52.037 0.126 0.000 0.762 211 A CB 0.576 19.641 19.000 0.109 0.000 1.262 211 A HN -0.123 nan 8.150 nan 0.000 0.435 212 P HA 0.098 nan 4.420 nan 0.000 0.271 212 P C 1.272 178.618 177.300 0.077 0.000 1.233 212 P CA -0.460 62.693 63.100 0.088 0.000 0.789 212 P CB 0.712 32.425 31.700 0.021 0.000 0.951 213 L N 2.199 123.318 121.223 -0.173 0.000 2.129 213 L HA -0.215 4.070 4.340 -0.092 0.000 0.212 213 L C 1.974 178.730 176.870 -0.190 0.000 1.087 213 L CA 2.346 56.843 54.840 -0.572 0.000 0.757 213 L CB -1.373 40.412 42.059 -0.456 0.000 0.896 213 L HN 0.406 nan 8.230 nan 0.000 0.434 214 S N -2.622 113.057 115.700 -0.034 0.000 2.500 214 S HA -0.143 4.271 4.470 -0.092 0.000 0.239 214 S C 1.684 176.353 174.600 0.115 0.000 0.989 214 S CA 1.070 59.293 58.200 0.038 0.000 0.951 214 S CB -1.209 62.003 63.200 0.019 0.000 0.759 214 S HN 0.689 nan 8.310 nan 0.000 0.523 215 T N -4.305 110.374 114.554 0.209 0.000 3.086 215 T HA 0.192 4.486 4.350 -0.092 0.000 0.250 215 T C 0.766 175.678 174.700 0.353 0.000 1.074 215 T CA -0.421 61.824 62.100 0.243 0.000 0.988 215 T CB -0.470 68.523 68.868 0.209 0.000 0.988 215 T HN 0.477 nan 8.240 nan 0.000 0.530 216 W N 2.022 123.354 121.300 0.053 0.000 3.003 216 W HA 0.413 5.018 4.660 -0.091 0.000 0.257 216 W C 0.402 176.955 176.519 0.056 0.000 1.308 216 W CA -1.460 55.922 57.345 0.061 0.000 1.529 216 W CB -0.668 28.847 29.460 0.092 0.000 1.115 216 W HN 0.225 nan 8.180 nan 0.000 0.659 217 D N 0.784 121.341 120.400 0.261 0.000 2.382 217 D HA 0.052 4.637 4.640 -0.092 0.000 0.259 217 D C 1.037 177.404 176.300 0.111 0.000 1.224 217 D CA 0.300 54.397 54.000 0.161 0.000 0.894 217 D CB 1.233 42.096 40.800 0.106 0.000 1.127 217 D HN 0.043 nan 8.370 nan 0.000 0.487 218 V N 1.214 121.188 119.914 0.100 0.000 3.376 218 V HA 0.096 4.160 4.120 -0.092 0.000 0.313 218 V C 1.738 177.861 176.094 0.048 0.000 1.393 218 V CA 0.017 62.357 62.300 0.066 0.000 1.125 218 V CB -0.247 31.616 31.823 0.066 0.000 1.037 218 V HN 0.417 nan 8.190 nan 0.000 0.440 219 T N 2.159 116.736 114.554 0.039 0.000 2.653 219 T HA -0.245 4.050 4.350 -0.092 0.000 0.268 219 T C 2.065 176.780 174.700 0.025 0.000 1.035 219 T CA 2.606 64.719 62.100 0.022 0.000 1.154 219 T CB -0.414 68.453 68.868 -0.000 0.000 0.862 219 T HN 0.840 nan 8.240 nan 0.000 0.441 220 A N 1.026 123.860 122.820 0.022 0.000 2.125 220 A HA -0.053 4.211 4.320 -0.092 0.000 0.219 220 A C 2.192 179.787 177.584 0.018 0.000 1.156 220 A CA 1.085 53.132 52.037 0.017 0.000 0.671 220 A CB -0.321 18.687 19.000 0.013 0.000 0.794 220 A HN 0.462 nan 8.150 nan 0.000 0.459 221 R N -0.837 119.675 120.500 0.021 0.000 2.362 221 R HA 0.324 4.609 4.340 -0.092 0.000 0.227 221 R C 1.170 177.486 176.300 0.027 0.000 0.905 221 R CA -0.140 55.970 56.100 0.017 0.000 1.067 221 R CB -0.100 30.204 30.300 0.006 0.000 1.078 221 R HN 0.446 nan 8.270 nan 0.000 0.516 222 L N -0.137 121.109 121.223 0.038 0.000 2.127 222 L HA -0.101 4.183 4.340 -0.092 0.000 0.211 222 L C 2.328 179.229 176.870 0.051 0.000 1.089 222 L CA 1.446 56.317 54.840 0.051 0.000 0.757 222 L CB -0.577 41.519 42.059 0.062 0.000 0.899 222 L HN 0.325 nan 8.230 nan 0.000 0.434 223 G N -0.410 108.417 108.800 0.045 0.000 2.535 223 G HA2 -0.202 3.703 3.960 -0.092 0.000 0.218 223 G HA3 -0.202 3.703 3.960 -0.092 0.000 0.218 223 G C 1.363 176.284 174.900 0.036 0.000 1.122 223 G CA 0.348 45.474 45.100 0.043 0.000 0.769 223 G HN 0.475 nan 8.290 nan 0.000 0.549 224 E N -0.339 119.879 120.200 0.030 0.000 2.285 224 E HA 0.081 4.375 4.350 -0.092 0.000 0.194 224 E C 0.505 177.124 176.600 0.032 0.000 0.997 224 E CA -0.183 56.231 56.400 0.022 0.000 0.845 224 E CB 0.166 29.870 29.700 0.007 0.000 0.782 224 E HN 0.415 nan 8.360 nan 0.000 0.491 225 I N 2.253 122.850 120.570 0.046 0.000 2.505 225 I HA -0.045 4.070 4.170 -0.092 0.000 0.287 225 I C 1.119 177.276 176.117 0.067 0.000 1.104 225 I CA 0.504 61.841 61.300 0.062 0.000 1.387 225 I CB 0.607 38.654 38.000 0.079 0.000 1.404 225 I HN -0.061 nan 8.210 nan 0.000 0.528 226 K N 4.903 125.344 120.400 0.068 0.000 2.353 226 K HA 0.255 4.520 4.320 -0.092 0.000 0.195 226 K C 0.723 177.375 176.600 0.087 0.000 1.031 226 K CA -0.146 56.182 56.287 0.068 0.000 1.079 226 K CB 0.549 33.082 32.500 0.054 0.000 0.857 226 K HN 0.708 nan 8.250 nan 0.000 0.535 227 A N 2.273 125.158 122.820 0.109 0.000 2.477 227 A HA 0.062 4.326 4.320 -0.092 0.000 0.246 227 A C -0.303 177.378 177.584 0.161 0.000 1.078 227 A CA 0.018 52.138 52.037 0.138 0.000 0.770 227 A CB 0.055 19.155 19.000 0.167 0.000 1.011 227 A HN 0.152 nan 8.150 nan 0.000 0.494 228 K N 1.592 122.097 120.400 0.174 0.000 2.451 228 K HA 0.251 4.515 4.320 -0.092 0.000 0.280 228 K C -0.329 176.538 176.600 0.444 0.000 1.020 228 K CA 0.725 57.164 56.287 0.254 0.000 1.008 228 K CB 0.335 32.943 32.500 0.179 0.000 0.917 228 K HN 0.687 nan 8.250 nan 0.000 0.478 229 T N 2.976 117.758 114.554 0.380 0.000 2.861 229 T HA 0.373 4.668 4.350 -0.092 0.000 0.287 229 T C -1.344 173.356 174.700 0.000 0.000 1.003 229 T CA -0.619 61.623 62.100 0.236 0.000 0.977 229 T CB 0.599 69.552 68.868 0.141 0.000 0.996 229 T HN 0.387 nan 8.240 nan 0.000 0.448 230 F N 3.683 123.384 119.950 -0.415 0.000 2.460 230 F HA 0.671 5.146 4.527 -0.086 0.000 0.341 230 F C -1.101 174.561 175.800 -0.229 0.000 1.130 230 F CA -1.050 56.583 58.000 -0.613 0.000 0.962 230 F CB 0.605 38.791 39.000 -1.357 0.000 1.171 230 F HN 0.434 nan 8.300 nan 0.000 0.436 231 I N 5.183 125.628 120.570 -0.209 0.000 2.377 231 I HA 0.408 4.523 4.170 -0.092 0.000 0.293 231 I C -0.276 175.873 176.117 0.053 0.000 0.987 231 I CA -0.525 60.800 61.300 0.042 0.000 1.185 231 I CB 2.011 40.057 38.000 0.077 0.000 1.341 231 I HN 0.580 nan 8.210 nan 0.000 0.455 232 T N 1.579 116.289 114.554 0.260 0.000 2.885 232 T HA 0.511 4.806 4.350 -0.092 0.000 0.285 232 T C -1.016 173.864 174.700 0.300 0.000 1.019 232 T CA -0.788 61.486 62.100 0.290 0.000 1.010 232 T CB 2.045 71.212 68.868 0.498 0.000 1.022 232 T HN 0.526 nan 8.240 nan 0.000 0.466 233 W N 0.727 122.085 121.300 0.096 0.000 3.032 233 W HA 0.567 5.199 4.660 -0.046 0.000 0.335 233 W C 0.024 176.628 176.519 0.142 0.000 1.154 233 W CA -1.068 56.346 57.345 0.115 0.000 1.204 233 W CB 2.429 31.924 29.460 0.058 0.000 1.416 233 W HN 1.167 nan 8.180 nan 0.000 0.521 234 G N 2.997 111.945 108.800 0.246 0.000 2.355 234 G HA2 0.126 4.031 3.960 -0.092 0.000 0.276 234 G HA3 0.126 4.031 3.960 -0.092 0.000 0.276 234 G C 0.749 175.830 174.900 0.301 0.000 1.198 234 G CA -0.374 44.871 45.100 0.242 0.000 0.876 234 G HN 0.701 nan 8.290 nan 0.000 0.478 235 R N 1.558 122.157 120.500 0.165 0.000 2.139 235 R HA -0.094 4.191 4.340 -0.092 0.000 0.243 235 R C 0.328 176.704 176.300 0.126 0.000 1.145 235 R CA 1.593 57.755 56.100 0.104 0.000 0.976 235 R CB 0.144 30.442 30.300 -0.002 0.000 0.866 235 R HN 0.587 nan 8.270 nan 0.000 0.449 236 D N 0.466 120.947 120.400 0.134 0.000 2.525 236 D HA 0.004 4.589 4.640 -0.092 0.000 0.229 236 D C -0.653 175.789 176.300 0.237 0.000 1.202 236 D CA -0.101 54.007 54.000 0.180 0.000 0.828 236 D CB 0.209 41.134 40.800 0.209 0.000 1.008 236 D HN 0.154 nan 8.370 nan 0.000 0.493 237 D N 1.259 121.816 120.400 0.262 0.000 2.339 237 D HA 0.056 4.641 4.640 -0.092 0.000 0.256 237 D C 0.811 177.270 176.300 0.265 0.000 1.214 237 D CA -0.062 54.106 54.000 0.279 0.000 0.877 237 D CB 0.704 41.696 40.800 0.319 0.000 1.111 237 D HN -0.006 nan 8.370 nan 0.000 0.478 238 R N 2.925 123.592 120.500 0.278 0.000 2.359 238 R HA 0.142 4.426 4.340 -0.092 0.000 0.231 238 R C 0.801 177.129 176.300 0.047 0.000 0.913 238 R CA -0.010 56.191 56.100 0.168 0.000 1.075 238 R CB 0.434 30.817 30.300 0.139 0.000 1.087 238 R HN 0.436 nan 8.270 nan 0.000 0.515 239 F N -0.266 119.598 119.950 -0.143 0.000 2.553 239 F HA 0.112 4.582 4.527 -0.095 0.000 0.282 239 F C 0.758 176.462 175.800 -0.159 0.000 1.089 239 F CA -0.370 57.459 58.000 -0.286 0.000 1.411 239 F CB 0.936 39.392 39.000 -0.907 0.000 1.125 239 F HN -0.248 nan 8.300 nan 0.000 0.610 240 V N -1.609 118.392 119.914 0.144 0.000 2.709 240 V HA 0.581 4.646 4.120 -0.092 0.000 0.308 240 V C -2.985 173.408 176.094 0.498 0.000 1.062 240 V CA -2.657 59.833 62.300 0.317 0.000 0.901 240 V CB 1.760 33.831 31.823 0.413 0.000 1.003 240 V HN -0.192 nan 8.190 nan 0.000 0.425 241 P HA 0.229 nan 4.420 nan 0.000 0.280 241 P C 0.676 177.887 177.300 -0.149 0.000 1.244 241 P CA -0.329 62.797 63.100 0.043 0.000 0.784 241 P CB 2.041 33.595 31.700 -0.243 0.000 0.913 242 L N 3.949 125.030 121.223 -0.235 0.000 2.089 242 L HA -0.217 4.067 4.340 -0.092 0.000 0.213 242 L C 1.848 178.285 176.870 -0.723 0.000 1.079 242 L CA 2.226 56.620 54.840 -0.744 0.000 0.758 242 L CB -1.223 40.661 42.059 -0.292 0.000 0.891 242 L HN 0.442 nan 8.230 nan 0.000 0.433 243 D N -2.553 117.655 120.400 -0.320 0.000 2.310 243 D HA -0.256 4.329 4.640 -0.092 0.000 0.212 243 D C 1.715 177.968 176.300 -0.078 0.000 0.965 243 D CA 1.353 55.286 54.000 -0.112 0.000 0.879 243 D CB -0.712 40.201 40.800 0.188 0.000 0.921 243 D HN 0.634 nan 8.370 nan 0.000 0.510 244 H N 0.372 119.225 119.070 -0.363 0.000 2.457 244 H HA 0.018 4.516 4.556 -0.097 0.000 0.294 244 H C 2.325 177.405 175.328 -0.414 0.000 1.064 244 H CA 0.597 56.487 56.048 -0.263 0.000 1.330 244 H CB 0.138 29.904 29.762 0.008 0.000 1.395 244 H HN 0.310 nan 8.280 nan 0.000 0.541 245 G N 0.859 109.141 108.800 -0.865 0.000 2.422 245 G HA2 -0.201 3.704 3.960 -0.092 0.000 0.218 245 G HA3 -0.201 3.704 3.960 -0.092 0.000 0.218 245 G C 1.646 176.469 174.900 -0.128 0.000 1.146 245 G CA 0.412 45.272 45.100 -0.400 0.000 0.769 245 G HN 0.225 nan 8.290 nan 0.000 0.547 246 L N 0.009 121.165 121.223 -0.112 0.000 2.056 246 L HA -0.018 4.267 4.340 -0.092 0.000 0.207 246 L C 2.772 179.772 176.870 0.217 0.000 1.078 246 L CA 1.418 56.295 54.840 0.063 0.000 0.749 246 L CB -0.390 41.766 42.059 0.162 0.000 0.901 246 L HN 0.202 nan 8.230 nan 0.000 0.433 247 K N 0.758 121.255 120.400 0.162 0.000 2.074 247 K HA -0.214 4.051 4.320 -0.092 0.000 0.209 247 K C 2.129 178.818 176.600 0.149 0.000 1.048 247 K CA 1.538 57.922 56.287 0.162 0.000 0.926 247 K CB -0.121 32.420 32.500 0.068 0.000 0.713 247 K HN 0.210 nan 8.250 nan 0.000 0.444 248 L N 0.474 121.762 121.223 0.109 0.000 2.056 248 L HA -0.163 4.121 4.340 -0.092 0.000 0.207 248 L C 2.415 179.324 176.870 0.065 0.000 1.078 248 L CA 0.414 55.317 54.840 0.105 0.000 0.749 248 L CB -0.346 41.799 42.059 0.143 0.000 0.901 248 L HN 0.230 nan 8.230 nan 0.000 0.433 249 L N -1.129 120.096 121.223 0.003 0.000 2.083 249 L HA -0.168 4.117 4.340 -0.092 0.000 0.209 249 L C 1.982 178.752 176.870 -0.166 0.000 1.083 249 L CA 1.831 56.589 54.840 -0.138 0.000 0.752 249 L CB -0.461 41.433 42.059 -0.275 0.000 0.899 249 L HN 0.193 nan 8.230 nan 0.000 0.433 250 W N -0.775 120.522 121.300 -0.005 0.000 2.584 250 W HA -0.012 4.577 4.660 -0.119 0.000 0.264 250 W C 2.214 178.736 176.519 0.005 0.000 1.264 250 W CA 0.464 57.808 57.345 -0.002 0.000 1.306 250 W CB -0.052 29.406 29.460 -0.004 0.000 1.110 250 W HN 0.167 nan 8.180 nan 0.000 0.606 251 N N -0.335 118.492 118.700 0.213 0.000 2.348 251 N HA 0.145 4.830 4.740 -0.092 0.000 0.183 251 N C 0.151 175.720 175.510 0.098 0.000 1.094 251 N CA 0.393 53.529 53.050 0.143 0.000 0.885 251 N CB 0.549 39.106 38.487 0.116 0.000 1.065 251 N HN 0.025 nan 8.380 nan 0.000 0.472 252 I N 1.329 121.948 120.570 0.083 0.000 2.428 252 I HA -0.012 4.102 4.170 -0.092 0.000 0.289 252 I C 1.508 177.658 176.117 0.056 0.000 1.019 252 I CA -0.199 61.142 61.300 0.069 0.000 1.351 252 I CB 1.526 39.568 38.000 0.071 0.000 1.412 252 I HN -0.068 nan 8.210 nan 0.000 0.513 253 D N 3.594 124.028 120.400 0.057 0.000 2.106 253 D HA -0.233 4.352 4.640 -0.092 0.000 0.191 253 D C 0.589 176.912 176.300 0.038 0.000 0.997 253 D CA 1.633 55.662 54.000 0.049 0.000 0.834 253 D CB 0.248 41.078 40.800 0.050 0.000 0.956 253 D HN 0.494 nan 8.370 nan 0.000 0.448 254 D N -0.425 120.007 120.400 0.053 0.000 2.404 254 D HA 0.518 5.103 4.640 -0.092 0.000 0.267 254 D C -1.470 174.872 176.300 0.071 0.000 1.194 254 D CA -0.428 53.607 54.000 0.057 0.000 0.910 254 D CB 0.647 41.494 40.800 0.078 0.000 1.090 254 D HN 0.209 nan 8.370 nan 0.000 0.511 255 A N 2.829 125.659 122.820 0.016 0.000 2.423 255 A HA 0.927 5.192 4.320 -0.092 0.000 0.304 255 A C -0.465 177.062 177.584 -0.095 0.000 1.104 255 A CA -0.845 51.181 52.037 -0.018 0.000 0.757 255 A CB 1.840 20.823 19.000 -0.028 0.000 1.313 255 A HN 0.446 nan 8.150 nan 0.000 0.423 256 R N 0.570 120.956 120.500 -0.190 0.000 2.808 256 R HA 0.786 5.071 4.340 -0.092 0.000 0.272 256 R C -2.259 173.787 176.300 -0.423 0.000 0.995 256 R CA -0.755 55.170 56.100 -0.293 0.000 0.917 256 R CB 1.100 31.223 30.300 -0.294 0.000 1.217 256 R HN 0.811 nan 8.270 nan 0.000 0.471 257 L N 0.916 121.916 121.223 -0.371 0.000 2.356 257 L HA 0.493 4.778 4.340 -0.092 0.000 0.277 257 L C -1.497 175.172 176.870 -0.335 0.000 0.996 257 L CA -0.499 54.151 54.840 -0.317 0.000 0.822 257 L CB 1.595 43.534 42.059 -0.200 0.000 1.256 257 L HN 0.843 nan 8.230 nan 0.000 0.413 258 H N 3.384 122.184 119.070 -0.450 0.000 2.589 258 H HA 0.732 5.235 4.556 -0.088 0.000 0.335 258 H C -1.486 173.621 175.328 -0.368 0.000 1.019 258 H CA -0.505 55.291 56.048 -0.421 0.000 1.213 258 H CB 1.569 31.064 29.762 -0.445 0.000 1.472 258 H HN 0.449 nan 8.280 nan 0.000 0.508 259 V N 6.478 126.060 119.914 -0.555 0.000 2.384 259 V HA 0.255 4.319 4.120 -0.092 0.000 0.287 259 V C -0.566 175.280 176.094 -0.414 0.000 1.020 259 V CA -0.701 61.410 62.300 -0.315 0.000 0.850 259 V CB 0.640 32.372 31.823 -0.152 0.000 0.987 259 V HN 0.595 nan 8.190 nan 0.000 0.436 260 F N 2.811 122.713 119.950 -0.080 0.000 2.410 260 F HA 0.468 4.941 4.527 -0.090 0.000 0.348 260 F C 1.154 176.809 175.800 -0.241 0.000 1.106 260 F CA -0.236 57.618 58.000 -0.242 0.000 1.163 260 F CB 1.402 40.078 39.000 -0.539 0.000 1.129 260 F HN 0.585 nan 8.300 nan 0.000 0.516 261 S N 2.070 117.758 115.700 -0.021 0.000 2.603 261 S HA 0.331 4.746 4.470 -0.092 0.000 0.268 261 S C -0.151 174.383 174.600 -0.111 0.000 1.317 261 S CA -0.929 57.229 58.200 -0.070 0.000 1.012 261 S CB 0.573 63.745 63.200 -0.046 0.000 0.926 261 S HN 0.682 nan 8.310 nan 0.000 0.539 262 K N -1.180 118.998 120.400 -0.370 0.000 3.419 262 K HA -0.173 4.092 4.320 -0.092 0.000 0.272 262 K C -0.683 175.778 176.600 -0.232 0.000 0.973 262 K CA 0.557 56.340 56.287 -0.839 0.000 0.749 262 K CB -2.227 30.056 32.500 -0.361 0.000 1.403 262 K HN 0.708 nan 8.250 nan 0.000 0.456 263 C N -0.275 118.938 119.300 -0.144 0.000 2.752 263 C HA 0.635 5.040 4.460 -0.092 0.000 0.360 263 C C 1.222 176.304 174.990 0.153 0.000 1.081 263 C CA 0.051 59.144 59.018 0.125 0.000 1.272 263 C CB 1.030 28.778 27.740 0.013 0.000 1.754 263 C HN 0.696 nan 8.230 nan 0.000 0.483 264 G N 1.988 110.903 108.800 0.192 0.000 3.137 264 G HA2 0.201 4.106 3.960 -0.092 0.000 0.163 264 G HA3 0.201 4.106 3.960 -0.092 0.000 0.163 264 G C 0.400 175.317 174.900 0.029 0.000 1.602 264 G CA 0.310 45.498 45.100 0.147 0.000 1.067 264 G HN 0.870 nan 8.290 nan 0.000 0.568 265 H N -1.617 117.247 119.070 -0.344 0.000 2.517 265 H HA 0.173 4.673 4.556 -0.093 0.000 0.282 265 H C -0.493 174.457 175.328 -0.630 0.000 1.023 265 H CA -0.926 54.799 56.048 -0.538 0.000 1.169 265 H CB 0.112 29.394 29.762 -0.799 0.000 1.454 265 H HN 0.283 nan 8.280 nan 0.000 0.556 266 W N 0.692 121.557 121.300 -0.724 0.000 1.506 266 W HA 0.528 5.131 4.660 -0.095 0.000 0.296 266 W C 0.549 176.880 176.519 -0.313 0.000 0.847 266 W CA -0.713 56.277 57.345 -0.593 0.000 2.203 266 W CB -0.481 28.624 29.460 -0.591 0.000 2.219 266 W HN 0.158 nan 8.180 nan 0.000 0.464 267 A N 0.948 123.678 122.820 -0.150 0.000 1.940 267 A HA -0.270 3.995 4.320 -0.092 0.000 0.219 267 A C 2.083 179.412 177.584 -0.426 0.000 1.176 267 A CA 2.226 54.146 52.037 -0.195 0.000 0.631 267 A CB -0.354 18.655 19.000 0.015 0.000 0.814 267 A HN 0.507 nan 8.150 nan 0.000 0.446 268 Q N -2.143 117.273 119.800 -0.640 0.000 2.364 268 Q HA -0.193 4.092 4.340 -0.092 0.000 0.207 268 Q C 1.753 177.388 176.000 -0.608 0.000 0.970 268 Q CA 1.593 56.810 55.803 -0.976 0.000 0.888 268 Q CB -0.401 27.616 28.738 -1.200 0.000 0.951 268 Q HN 0.853 nan 8.270 nan 0.000 0.469 269 W N 1.448 122.167 121.300 -0.968 0.000 2.699 269 W HA 0.205 4.808 4.660 -0.095 0.000 0.267 269 W C 1.680 177.723 176.519 -0.793 0.000 1.182 269 W CA 0.732 57.384 57.345 -1.155 0.000 1.453 269 W CB 0.644 28.678 29.460 -2.378 0.000 1.054 269 W HN 0.086 nan 8.180 nan 0.000 0.595 270 E N -1.230 118.733 120.200 -0.396 0.000 2.150 270 E HA -0.154 4.140 4.350 -0.092 0.000 0.193 270 E C 0.416 176.704 176.600 -0.520 0.000 0.985 270 E CA 0.913 57.112 56.400 -0.335 0.000 0.814 270 E CB -0.180 29.520 29.700 0.000 0.000 0.752 270 E HN 0.277 nan 8.360 nan 0.000 0.466 271 H N -1.161 117.598 119.070 -0.518 0.000 2.551 271 H HA 0.359 4.861 4.556 -0.089 0.000 0.238 271 H C 0.687 175.763 175.328 -0.420 0.000 1.345 271 H CA -0.012 55.707 56.048 -0.549 0.000 1.105 271 H CB 0.914 30.079 29.762 -0.994 0.000 1.805 271 H HN 0.103 nan 8.280 nan 0.000 0.553 272 A N 0.734 123.358 122.820 -0.326 0.000 1.883 272 A HA -0.201 4.064 4.320 -0.092 0.000 0.217 272 A C 1.901 179.459 177.584 -0.043 0.000 1.186 272 A CA 1.724 53.639 52.037 -0.203 0.000 0.624 272 A CB -0.009 18.789 19.000 -0.338 0.000 0.822 272 A HN 0.311 nan 8.150 nan 0.000 0.444 273 D N -0.841 119.503 120.400 -0.094 0.000 2.097 273 D HA -0.151 4.434 4.640 -0.092 0.000 0.195 273 D C 1.934 178.246 176.300 0.019 0.000 0.989 273 D CA 1.587 55.564 54.000 -0.038 0.000 0.827 273 D CB -0.376 40.386 40.800 -0.063 0.000 0.966 273 D HN 0.726 nan 8.370 nan 0.000 0.456 274 E N -0.652 119.582 120.200 0.056 0.000 2.072 274 E HA -0.149 4.146 4.350 -0.092 0.000 0.191 274 E C 2.023 178.735 176.600 0.186 0.000 0.985 274 E CA 0.291 56.781 56.400 0.149 0.000 0.801 274 E CB -0.154 29.732 29.700 0.309 0.000 0.750 274 E HN 0.171 nan 8.360 nan 0.000 0.452 275 F N 2.199 122.190 119.950 0.067 0.000 2.069 275 F HA -0.279 4.192 4.527 -0.095 0.000 0.298 275 F C 1.933 177.755 175.800 0.036 0.000 1.113 275 F CA 1.915 59.987 58.000 0.120 0.000 1.214 275 F CB -0.345 38.678 39.000 0.038 0.000 0.978 275 F HN 0.044 nan 8.300 nan 0.000 0.474 276 N N 0.657 119.439 118.700 0.138 0.000 2.069 276 N HA -0.184 4.501 4.740 -0.092 0.000 0.191 276 N C 1.997 177.356 175.510 -0.252 0.000 1.031 276 N CA 1.682 54.728 53.050 -0.007 0.000 0.852 276 N CB -0.590 37.956 38.487 0.098 0.000 1.018 276 N HN 0.376 nan 8.380 nan 0.000 0.423 277 R N 0.500 120.909 120.500 -0.151 0.000 2.083 277 R HA -0.010 4.275 4.340 -0.092 0.000 0.237 277 R C 2.358 178.527 176.300 -0.217 0.000 1.137 277 R CA 0.884 56.891 56.100 -0.156 0.000 0.951 277 R CB -0.432 29.826 30.300 -0.070 0.000 0.851 277 R HN 0.218 nan 8.270 nan 0.000 0.434 278 L N -0.073 120.992 121.223 -0.263 0.000 2.056 278 L HA -0.154 4.131 4.340 -0.092 0.000 0.207 278 L C 2.357 178.873 176.870 -0.591 0.000 1.078 278 L CA 0.951 55.578 54.840 -0.355 0.000 0.749 278 L CB -0.309 41.514 42.059 -0.393 0.000 0.901 278 L HN 0.028 nan 8.230 nan 0.000 0.433 279 V N -0.218 119.229 119.914 -0.779 0.000 2.453 279 V HA -0.225 3.840 4.120 -0.092 0.000 0.247 279 V C 2.265 178.053 176.094 -0.510 0.000 1.048 279 V CA 1.471 63.305 62.300 -0.777 0.000 1.049 279 V CB -0.201 31.119 31.823 -0.839 0.000 0.672 279 V HN 0.290 nan 8.190 nan 0.000 0.457 280 I N 0.694 120.902 120.570 -0.602 0.000 2.226 280 I HA -0.269 3.845 4.170 -0.092 0.000 0.245 280 I C 2.344 178.290 176.117 -0.286 0.000 1.100 280 I CA 2.155 63.142 61.300 -0.522 0.000 1.374 280 I CB -0.370 37.319 38.000 -0.519 0.000 1.057 280 I HN 0.401 nan 8.210 nan 0.000 0.413 281 D N 0.636 120.919 120.400 -0.196 0.000 2.123 281 D HA -0.287 4.297 4.640 -0.092 0.000 0.196 281 D C 2.087 178.383 176.300 -0.007 0.000 0.992 281 D CA 1.317 55.302 54.000 -0.026 0.000 0.833 281 D CB -0.139 40.684 40.800 0.039 0.000 0.954 281 D HN 0.267 nan 8.370 nan 0.000 0.455 282 F N 0.794 120.614 119.950 -0.217 0.000 2.095 282 F HA -0.099 4.375 4.527 -0.089 0.000 0.298 282 F C 1.907 177.585 175.800 -0.204 0.000 1.104 282 F CA 1.381 59.279 58.000 -0.170 0.000 1.232 282 F CB -0.406 38.424 39.000 -0.285 0.000 0.987 282 F HN 0.013 nan 8.300 nan 0.000 0.475 283 L N -0.137 120.863 121.223 -0.371 0.000 2.046 283 L HA -0.201 4.084 4.340 -0.092 0.000 0.208 283 L C 2.676 179.323 176.870 -0.371 0.000 1.077 283 L CA 1.481 56.004 54.840 -0.529 0.000 0.747 283 L CB -0.625 41.074 42.059 -0.601 0.000 0.896 283 L HN 0.083 nan 8.230 nan 0.000 0.432 284 R N -1.071 119.225 120.500 -0.340 0.000 2.075 284 R HA -0.106 4.179 4.340 -0.092 0.000 0.232 284 R C 1.751 177.734 176.300 -0.528 0.000 1.126 284 R CA 1.483 57.291 56.100 -0.487 0.000 0.963 284 R CB -0.144 29.661 30.300 -0.824 0.000 0.858 284 R HN 0.506 nan 8.270 nan 0.000 0.435 285 H N -1.377 117.617 119.070 -0.127 0.000 3.017 285 H HA 0.348 4.848 4.556 -0.093 0.000 0.255 285 H C 0.378 175.639 175.328 -0.112 0.000 0.990 285 H CA -0.050 55.942 56.048 -0.093 0.000 1.205 285 H CB 0.628 30.359 29.762 -0.052 0.000 1.460 285 H HN 0.150 nan 8.280 nan 0.000 0.478 286 A N 0.000 122.750 122.820 -0.117 0.000 2.254 286 A HA 0.000 4.265 4.320 -0.092 0.000 0.244 286 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 286 A CB 0.000 18.764 19.000 -0.393 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486