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 1sul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVTKSEIVI SAVKPEQYPE GGLPEIALAG RSNVGKSSFI NSLINRKNLA DATA SEQUENCE XXXXXXXXXQ TLNFYIINDE LHFVDVPGYG FAKVSKSERE AWGRMIETYI DATA SEQUENCE TTREELKAVV QIVDLRHAPS NDDVQMYEFL KYYGIPVIVI ATKADKIPKG DATA SEQUENCE KWDKHAKVVR QTLNIDPEDE LILFSSETKK GKDEAWGAIK KMINR 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 0.000 176.064 176.300 -0.393 0.000 1.140 1 M CA 0.000 55.085 55.300 -0.359 0.000 0.988 1 M CB 0.000 32.230 32.600 -0.616 0.000 1.302 2 K N 3.824 124.042 120.400 -0.303 0.000 2.339 2 K HA 0.739 5.060 4.320 0.002 0.000 0.264 2 K C -0.988 175.464 176.600 -0.246 0.000 0.986 2 K CA -0.757 55.394 56.287 -0.226 0.000 0.866 2 K CB 1.591 34.011 32.500 -0.133 0.000 1.103 2 K HN 0.342 nan 8.250 nan 0.000 0.441 3 V N 3.470 123.247 119.914 -0.228 0.000 2.387 3 V HA 0.068 4.189 4.120 0.002 0.000 0.260 3 V C 0.855 176.887 176.094 -0.102 0.000 1.054 3 V CA -0.015 62.175 62.300 -0.184 0.000 0.967 3 V CB 0.117 31.872 31.823 -0.115 0.000 1.036 3 V HN 1.050 nan 8.190 nan 0.000 0.481 4 T N 0.958 115.451 114.554 -0.101 0.000 3.069 4 T HA 0.274 4.625 4.350 0.002 0.000 0.252 4 T C 0.335 175.006 174.700 -0.048 0.000 1.053 4 T CA -0.178 61.883 62.100 -0.065 0.000 0.964 4 T CB 0.135 68.963 68.868 -0.066 0.000 1.005 4 T HN 0.490 nan 8.240 nan 0.000 0.532 5 K N 1.269 121.637 120.400 -0.054 0.000 2.575 5 K HA 0.467 4.788 4.320 0.002 0.000 0.255 5 K C -1.776 174.810 176.600 -0.024 0.000 0.953 5 K CA -0.364 55.903 56.287 -0.033 0.000 0.840 5 K CB 1.746 34.222 32.500 -0.040 0.000 1.303 5 K HN 0.220 nan 8.250 nan 0.000 0.438 6 S N 2.482 118.190 115.700 0.014 0.000 2.566 6 S HA 0.601 5.072 4.470 0.002 0.000 0.273 6 S C -1.448 173.212 174.600 0.100 0.000 1.157 6 S CA -0.945 57.285 58.200 0.051 0.000 0.938 6 S CB 1.428 64.663 63.200 0.059 0.000 1.087 6 S HN 0.621 nan 8.310 nan 0.000 0.474 7 E N 2.185 122.472 120.200 0.145 0.000 2.412 7 E HA 0.553 4.904 4.350 0.002 0.000 0.279 7 E C -1.157 175.578 176.600 0.225 0.000 0.984 7 E CA -1.086 55.414 56.400 0.168 0.000 0.788 7 E CB 1.750 31.507 29.700 0.095 0.000 1.277 7 E HN 0.644 nan 8.360 nan 0.000 0.455 8 I N 1.776 122.449 120.570 0.171 0.000 2.638 8 I HA 0.051 4.223 4.170 0.002 0.000 0.286 8 I C -0.016 176.079 176.117 -0.037 0.000 1.088 8 I CA -0.087 61.166 61.300 -0.078 0.000 1.397 8 I CB 1.081 38.978 38.000 -0.170 0.000 1.414 8 I HN 0.512 nan 8.210 nan 0.000 0.566 9 V N 7.354 127.229 119.914 -0.065 0.000 2.911 9 V HA 0.364 4.485 4.120 0.002 0.000 0.237 9 V C 0.371 176.440 176.094 -0.041 0.000 1.156 9 V CA 0.225 62.529 62.300 0.008 0.000 1.180 9 V CB 0.893 32.775 31.823 0.098 0.000 0.932 9 V HN 0.679 nan 8.190 nan 0.000 0.483 10 I N -1.406 119.129 120.570 -0.058 0.000 2.897 10 I HA 0.362 4.533 4.170 0.002 0.000 0.299 10 I C -1.395 174.728 176.117 0.011 0.000 1.527 10 I CA -0.131 61.140 61.300 -0.049 0.000 0.979 10 I CB 2.410 40.347 38.000 -0.104 0.000 1.360 10 I HN -0.051 nan 8.210 nan 0.000 0.495 11 S N 4.488 120.200 115.700 0.021 0.000 2.532 11 S HA 0.763 5.234 4.470 0.002 0.000 0.318 11 S C -0.377 174.272 174.600 0.083 0.000 1.083 11 S CA -0.456 57.783 58.200 0.065 0.000 1.131 11 S CB 1.117 64.340 63.200 0.037 0.000 0.973 11 S HN 0.651 nan 8.310 nan 0.000 0.468 12 A N 2.059 124.977 122.820 0.164 0.000 2.306 12 A HA 0.727 5.048 4.320 0.002 0.000 0.330 12 A C 0.903 178.592 177.584 0.174 0.000 1.146 12 A CA -0.762 51.370 52.037 0.159 0.000 0.827 12 A CB 0.750 19.887 19.000 0.228 0.000 1.178 12 A HN 0.998 nan 8.150 nan 0.000 0.490 13 V N -2.132 117.852 119.914 0.116 0.000 3.556 13 V HA 0.446 4.568 4.120 0.002 0.000 0.287 13 V C 0.151 176.298 176.094 0.088 0.000 1.422 13 V CA 0.345 62.705 62.300 0.099 0.000 1.038 13 V CB -0.960 30.894 31.823 0.052 0.000 0.850 13 V HN 0.687 nan 8.190 nan 0.000 0.437 14 K N -0.159 120.257 120.400 0.027 0.000 2.555 14 K HA 0.493 4.814 4.320 0.002 0.000 0.279 14 K C -2.608 173.686 176.600 -0.510 0.000 0.986 14 K CA -1.580 54.635 56.287 -0.119 0.000 0.880 14 K CB 2.620 35.057 32.500 -0.106 0.000 1.474 14 K HN -0.315 nan 8.250 nan 0.000 0.433 15 P HA -0.186 nan 4.420 nan 0.000 0.216 15 P C 0.158 177.015 177.300 -0.739 0.000 1.150 15 P CA 1.373 63.685 63.100 -1.313 0.000 0.837 15 P CB 0.292 31.649 31.700 -0.571 0.000 0.786 16 E N -0.309 119.661 120.200 -0.384 0.000 2.267 16 E HA -0.189 4.162 4.350 0.002 0.000 0.197 16 E C 1.661 178.140 176.600 -0.203 0.000 0.998 16 E CA 1.143 57.408 56.400 -0.224 0.000 0.830 16 E CB -0.940 28.674 29.700 -0.144 0.000 0.751 16 E HN 0.515 nan 8.360 nan 0.000 0.491 17 Q N -0.680 118.977 119.800 -0.238 0.000 2.319 17 Q HA 0.112 4.453 4.340 0.002 0.000 0.202 17 Q C -0.174 175.729 176.000 -0.162 0.000 0.896 17 Q CA -0.138 55.571 55.803 -0.156 0.000 0.942 17 Q CB 0.189 28.870 28.738 -0.095 0.000 1.083 17 Q HN 0.413 nan 8.270 nan 0.000 0.510 18 Y N 2.175 122.321 120.300 -0.257 0.000 2.397 18 Y HA 0.126 4.677 4.550 0.002 0.000 0.335 18 Y C -1.741 173.899 175.900 -0.434 0.000 1.213 18 Y CA -2.597 55.204 58.100 -0.498 0.000 1.391 18 Y CB -0.066 38.261 38.460 -0.222 0.000 1.293 18 Y HN 0.032 nan 8.280 nan 0.000 0.557 19 P HA 0.065 nan 4.420 nan 0.000 0.272 19 P C -0.730 176.508 177.300 -0.104 0.000 1.223 19 P CA -0.135 62.800 63.100 -0.275 0.000 0.784 19 P CB 0.784 32.230 31.700 -0.422 0.000 0.923 20 E N -0.307 119.874 120.200 -0.032 0.000 2.302 20 E HA 0.496 4.847 4.350 0.002 0.000 0.255 20 E C 0.790 177.429 176.600 0.066 0.000 1.099 20 E CA -0.178 56.232 56.400 0.018 0.000 0.929 20 E CB 0.581 30.286 29.700 0.008 0.000 1.203 20 E HN 0.678 nan 8.360 nan 0.000 0.459 21 G N -0.601 108.239 108.800 0.065 0.000 2.316 21 G HA2 -0.221 3.740 3.960 0.002 0.000 0.203 21 G HA3 -0.221 3.740 3.960 0.002 0.000 0.203 21 G C 0.873 175.822 174.900 0.082 0.000 0.999 21 G CA 0.055 45.203 45.100 0.079 0.000 0.649 21 G HN 1.170 nan 8.290 nan 0.000 0.489 22 G N 0.073 108.929 108.800 0.094 0.000 2.168 22 G HA2 -0.250 3.711 3.960 0.002 0.000 0.257 22 G HA3 -0.250 3.711 3.960 0.002 0.000 0.257 22 G C 0.527 175.487 174.900 0.101 0.000 0.997 22 G CA 0.782 45.934 45.100 0.087 0.000 0.708 22 G HN 1.368 nan 8.290 nan 0.000 0.520 23 L N 1.743 123.049 121.223 0.138 0.000 2.456 23 L HA 0.261 4.602 4.340 0.002 0.000 0.272 23 L C -0.945 176.023 176.870 0.162 0.000 1.189 23 L CA -1.645 53.272 54.840 0.128 0.000 0.846 23 L CB 0.266 42.392 42.059 0.112 0.000 1.111 23 L HN 0.022 nan 8.230 nan 0.000 0.475 24 P HA 0.057 nan 4.420 nan 0.000 0.269 24 P C -1.019 176.393 177.300 0.186 0.000 1.217 24 P CA -0.032 63.146 63.100 0.130 0.000 0.783 24 P CB 0.739 32.500 31.700 0.102 0.000 0.898 25 E N 0.824 121.137 120.200 0.189 0.000 2.293 25 E HA 0.516 4.867 4.350 0.002 0.000 0.270 25 E C -0.776 175.950 176.600 0.210 0.000 0.879 25 E CA -0.741 55.803 56.400 0.240 0.000 0.756 25 E CB 1.586 31.449 29.700 0.272 0.000 1.208 25 E HN 0.293 nan 8.360 nan 0.000 0.428 26 I N 2.276 122.999 120.570 0.256 0.000 2.410 26 I HA 0.402 4.573 4.170 0.002 0.000 0.286 26 I C -0.082 176.121 176.117 0.144 0.000 1.009 26 I CA -0.577 60.852 61.300 0.215 0.000 1.111 26 I CB 1.014 39.201 38.000 0.311 0.000 1.262 26 I HN 0.515 nan 8.210 nan 0.000 0.443 27 A N 7.659 130.515 122.820 0.059 0.000 2.293 27 A HA 0.832 5.153 4.320 0.002 0.000 0.302 27 A C -0.674 176.859 177.584 -0.086 0.000 1.119 27 A CA -0.482 51.528 52.037 -0.045 0.000 0.823 27 A CB 0.968 19.944 19.000 -0.040 0.000 1.097 27 A HN 0.568 nan 8.150 nan 0.000 0.491 28 L N 1.086 122.229 121.223 -0.135 0.000 2.362 28 L HA 0.738 5.079 4.340 0.002 0.000 0.275 28 L C 0.181 177.007 176.870 -0.073 0.000 0.998 28 L CA -0.152 54.599 54.840 -0.150 0.000 0.820 28 L CB 0.871 42.792 42.059 -0.228 0.000 1.270 28 L HN 0.868 nan 8.230 nan 0.000 0.415 29 A N 1.775 124.580 122.820 -0.025 0.000 2.386 29 A HA 0.989 5.310 4.320 0.002 0.000 0.311 29 A C -0.174 177.433 177.584 0.039 0.000 1.068 29 A CA -0.213 51.884 52.037 0.100 0.000 0.743 29 A CB 2.134 21.298 19.000 0.272 0.000 1.258 29 A HN 0.839 nan 8.150 nan 0.000 0.429 30 G N -0.144 108.584 108.800 -0.121 0.000 2.646 30 G HA2 0.458 4.419 3.960 0.002 0.000 0.291 30 G HA3 0.458 4.419 3.960 0.002 0.000 0.291 30 G C 0.192 174.453 174.900 -1.065 0.000 1.445 30 G CA -0.479 44.388 45.100 -0.388 0.000 0.814 30 G HN 0.767 nan 8.290 nan 0.000 0.495 31 R N -0.636 119.232 120.500 -1.053 0.000 2.120 31 R HA 0.050 4.391 4.340 0.002 0.000 0.234 31 R C 1.044 177.010 176.300 -0.557 0.000 1.123 31 R CA 1.597 57.088 56.100 -1.014 0.000 0.975 31 R CB -0.063 29.966 30.300 -0.451 0.000 0.866 31 R HN 0.461 nan 8.270 nan 0.000 0.446 32 S N -0.765 114.717 115.700 -0.364 0.000 2.521 32 S HA 0.247 4.718 4.470 0.002 0.000 0.295 32 S C 0.093 174.599 174.600 -0.156 0.000 1.098 32 S CA -1.086 56.986 58.200 -0.213 0.000 0.999 32 S CB 1.579 64.696 63.200 -0.139 0.000 1.034 32 S HN 0.176 nan 8.310 nan 0.000 0.483 33 N N 2.859 121.498 118.700 -0.102 0.000 2.142 33 N HA -0.091 4.650 4.740 0.002 0.000 0.186 33 N C 1.837 177.322 175.510 -0.042 0.000 1.023 33 N CA 1.360 54.375 53.050 -0.058 0.000 0.852 33 N CB -0.688 37.787 38.487 -0.020 0.000 0.998 33 N HN 0.482 nan 8.380 nan 0.000 0.424 34 V N 1.059 120.952 119.914 -0.035 0.000 2.287 34 V HA -0.177 3.944 4.120 0.002 0.000 0.248 34 V C 2.491 178.573 176.094 -0.019 0.000 1.053 34 V CA 2.103 64.392 62.300 -0.018 0.000 1.027 34 V CB -1.322 30.494 31.823 -0.012 0.000 0.646 34 V HN 0.342 nan 8.190 nan 0.000 0.447 35 G N -0.542 108.236 108.800 -0.037 0.000 2.418 35 G HA2 -0.316 3.646 3.960 0.002 0.000 0.217 35 G HA3 -0.316 3.646 3.960 0.002 0.000 0.217 35 G C 1.641 176.520 174.900 -0.034 0.000 1.158 35 G CA 1.132 46.212 45.100 -0.033 0.000 0.771 35 G HN 0.498 nan 8.290 nan 0.000 0.545 36 K N 0.352 120.711 120.400 -0.069 0.000 2.002 36 K HA -0.075 4.247 4.320 0.002 0.000 0.209 36 K C 2.827 179.408 176.600 -0.031 0.000 1.048 36 K CA 1.577 57.821 56.287 -0.072 0.000 0.930 36 K CB -0.245 32.196 32.500 -0.099 0.000 0.714 36 K HN 0.251 nan 8.250 nan 0.000 0.438 37 S N 0.104 115.784 115.700 -0.033 0.000 2.370 37 S HA -0.177 4.294 4.470 0.002 0.000 0.226 37 S C 2.002 176.585 174.600 -0.028 0.000 1.033 37 S CA 1.527 59.704 58.200 -0.038 0.000 1.011 37 S CB -0.410 62.782 63.200 -0.013 0.000 0.852 37 S HN 0.407 nan 8.310 nan 0.000 0.457 38 S N 0.513 116.217 115.700 0.006 0.000 2.359 38 S HA -0.136 4.335 4.470 0.002 0.000 0.224 38 S C 1.594 176.225 174.600 0.050 0.000 1.035 38 S CA 1.356 59.576 58.200 0.033 0.000 1.018 38 S CB -0.491 62.741 63.200 0.053 0.000 0.876 38 S HN 0.533 nan 8.310 nan 0.000 0.448 39 F N 1.833 121.715 119.950 -0.113 0.000 2.134 39 F HA -0.008 4.520 4.527 0.002 0.000 0.299 39 F C 1.815 177.482 175.800 -0.221 0.000 1.097 39 F CA 1.466 59.340 58.000 -0.210 0.000 1.264 39 F CB -0.365 38.397 39.000 -0.397 0.000 1.001 39 F HN 0.226 nan 8.300 nan 0.000 0.479 40 I N 0.362 120.788 120.570 -0.240 0.000 2.226 40 I HA -0.326 3.845 4.170 0.002 0.000 0.245 40 I C 2.070 178.066 176.117 -0.202 0.000 1.100 40 I CA 1.165 62.262 61.300 -0.338 0.000 1.374 40 I CB -0.665 37.165 38.000 -0.283 0.000 1.057 40 I HN 0.175 nan 8.210 nan 0.000 0.413 41 N N 0.761 119.383 118.700 -0.129 0.000 2.166 41 N HA -0.133 4.608 4.740 0.002 0.000 0.186 41 N C 1.979 177.473 175.510 -0.028 0.000 1.019 41 N CA 1.813 54.831 53.050 -0.053 0.000 0.856 41 N CB -0.276 38.196 38.487 -0.025 0.000 0.993 41 N HN 0.339 nan 8.380 nan 0.000 0.426 42 S N 0.965 116.633 115.700 -0.052 0.000 2.406 42 S HA 0.050 4.521 4.470 0.002 0.000 0.228 42 S C 2.129 176.744 174.600 0.025 0.000 1.020 42 S CA 0.385 58.597 58.200 0.020 0.000 0.965 42 S CB -0.252 63.033 63.200 0.142 0.000 0.798 42 S HN 0.236 nan 8.310 nan 0.000 0.488 43 L N 1.301 122.445 121.223 -0.131 0.000 2.201 43 L HA 0.121 4.462 4.340 0.002 0.000 0.212 43 L C 1.885 178.978 176.870 0.372 0.000 1.105 43 L CA 1.050 55.905 54.840 0.025 0.000 0.775 43 L CB -0.324 41.540 42.059 -0.324 0.000 0.913 43 L HN 0.474 nan 8.230 nan 0.000 0.440 44 I N -4.452 116.250 120.570 0.220 0.000 3.927 44 I HA 0.254 4.425 4.170 0.002 0.000 0.332 44 I C -0.197 175.980 176.117 0.099 0.000 1.485 44 I CA -0.328 61.092 61.300 0.199 0.000 1.131 44 I CB 0.141 38.242 38.000 0.169 0.000 1.092 44 I HN 0.059 nan 8.210 nan 0.000 0.410 45 N N 2.809 121.560 118.700 0.086 0.000 2.738 45 N HA -0.139 4.602 4.740 0.002 0.000 0.249 45 N C -0.589 174.943 175.510 0.036 0.000 1.047 45 N CA 0.729 53.809 53.050 0.051 0.000 0.707 45 N CB -0.650 37.859 38.487 0.037 0.000 0.937 45 N HN 0.565 nan 8.380 nan 0.000 0.545 46 R N -0.177 120.343 120.500 0.034 0.000 2.855 46 R HA 0.437 4.778 4.340 0.002 0.000 0.266 46 R C 1.052 177.364 176.300 0.021 0.000 1.034 46 R CA -0.675 55.441 56.100 0.027 0.000 0.944 46 R CB 0.929 31.248 30.300 0.031 0.000 1.219 46 R HN -0.110 nan 8.270 nan 0.000 0.474 47 K N 0.471 120.884 120.400 0.021 0.000 2.435 47 K HA 0.245 4.566 4.320 0.002 0.000 0.199 47 K C 0.329 176.942 176.600 0.021 0.000 1.153 47 K CA 0.553 56.852 56.287 0.020 0.000 0.974 47 K CB 0.643 33.155 32.500 0.020 0.000 0.997 47 K HN 0.543 nan 8.250 nan 0.000 0.547 48 N N 0.228 118.944 118.700 0.028 0.000 2.143 48 N HA 0.131 4.872 4.740 0.002 0.000 0.229 48 N C 1.081 176.623 175.510 0.055 0.000 1.294 48 N CA -0.117 52.956 53.050 0.037 0.000 0.883 48 N CB 1.040 39.551 38.487 0.040 0.000 1.148 48 N HN -0.130 nan 8.380 nan 0.000 0.511 49 L N 1.074 122.327 121.223 0.051 0.000 2.005 49 L HA 0.176 4.517 4.340 0.002 0.000 0.207 49 L C 1.128 178.072 176.870 0.123 0.000 1.072 49 L CA 1.131 56.027 54.840 0.094 0.000 0.744 49 L CB -0.484 41.622 42.059 0.079 0.000 0.895 49 L HN 0.145 nan 8.230 nan 0.000 0.433 61 T N -1.167 113.435 114.554 0.079 0.000 2.868 61 T HA 0.648 4.999 4.350 0.002 0.000 0.306 61 T C -0.664 174.059 174.700 0.038 0.000 1.224 61 T CA -0.860 61.280 62.100 0.066 0.000 1.012 61 T CB 0.956 69.868 68.868 0.072 0.000 1.221 61 T HN 0.393 nan 8.240 nan 0.000 0.499 62 L N 2.381 123.621 121.223 0.029 0.000 2.315 62 L HA 0.369 4.710 4.340 0.002 0.000 0.283 62 L C 0.247 177.124 176.870 0.011 0.000 1.089 62 L CA -0.509 54.275 54.840 -0.093 0.000 0.833 62 L CB -0.037 41.906 42.059 -0.193 0.000 1.170 62 L HN 0.675 nan 8.230 nan 0.000 0.442 63 N N 3.778 122.445 118.700 -0.056 0.000 2.439 63 N HA 0.389 5.130 4.740 0.002 0.000 0.249 63 N C -1.089 174.359 175.510 -0.103 0.000 1.003 63 N CA -0.571 52.470 53.050 -0.015 0.000 0.942 63 N CB 0.892 39.407 38.487 0.046 0.000 1.115 63 N HN 0.264 nan 8.380 nan 0.000 0.505 64 F N 2.309 122.124 119.950 -0.225 0.000 2.404 64 F HA 0.375 4.903 4.527 0.002 0.000 0.339 64 F C -0.211 175.462 175.800 -0.212 0.000 1.105 64 F CA -0.483 57.455 58.000 -0.104 0.000 1.087 64 F CB 0.530 39.432 39.000 -0.163 0.000 1.143 64 F HN 0.339 nan 8.300 nan 0.000 0.491 65 Y N 3.298 123.820 120.300 0.369 0.000 2.361 65 Y HA 0.481 5.032 4.550 0.002 0.000 0.337 65 Y C -0.454 175.607 175.900 0.269 0.000 0.965 65 Y CA -1.117 57.157 58.100 0.290 0.000 1.091 65 Y CB 1.809 40.408 38.460 0.231 0.000 1.182 65 Y HN 0.433 nan 8.280 nan 0.000 0.450 66 I N 5.057 125.792 120.570 0.275 0.000 2.371 66 I HA 0.376 4.547 4.170 0.002 0.000 0.290 66 I C -1.152 174.931 176.117 -0.056 0.000 1.028 66 I CA -0.306 60.961 61.300 -0.055 0.000 1.345 66 I CB 0.091 38.021 38.000 -0.116 0.000 1.407 66 I HN 0.358 nan 8.210 nan 0.000 0.501 67 I N 7.146 127.617 120.570 -0.165 0.000 2.406 67 I HA 0.283 4.454 4.170 0.002 0.000 0.290 67 I C 0.706 176.725 176.117 -0.164 0.000 0.999 67 I CA -0.558 60.642 61.300 -0.167 0.000 1.124 67 I CB 0.742 38.567 38.000 -0.292 0.000 1.289 67 I HN 0.691 nan 8.210 nan 0.000 0.441 68 N N 4.289 122.908 118.700 -0.135 0.000 2.701 68 N HA -0.223 4.518 4.740 0.002 0.000 0.250 68 N C -0.493 174.949 175.510 -0.113 0.000 1.046 68 N CA 0.626 53.599 53.050 -0.129 0.000 0.733 68 N CB -0.702 37.683 38.487 -0.170 0.000 0.973 68 N HN 0.643 nan 8.380 nan 0.000 0.541 69 D N -0.833 119.500 120.400 -0.111 0.000 2.733 69 D HA -0.227 4.414 4.640 0.002 0.000 0.232 69 D C 0.996 177.234 176.300 -0.103 0.000 1.161 69 D CA 1.768 55.705 54.000 -0.105 0.000 0.653 69 D CB -0.737 40.023 40.800 -0.067 0.000 1.052 69 D HN 0.911 nan 8.370 nan 0.000 0.424 70 E N -0.694 119.433 120.200 -0.122 0.000 2.568 70 E HA 0.196 4.547 4.350 0.002 0.000 0.220 70 E C 0.825 177.386 176.600 -0.065 0.000 0.869 70 E CA -0.276 56.074 56.400 -0.082 0.000 1.268 70 E CB 0.505 30.160 29.700 -0.075 0.000 1.252 70 E HN 0.368 nan 8.360 nan 0.000 0.606 71 L N -1.427 119.727 121.223 -0.115 0.000 2.622 71 L HA 0.658 4.999 4.340 0.002 0.000 0.258 71 L C -1.591 175.191 176.870 -0.147 0.000 0.996 71 L CA -1.246 53.562 54.840 -0.055 0.000 0.858 71 L CB 1.676 43.754 42.059 0.032 0.000 1.449 71 L HN -0.113 nan 8.230 nan 0.000 0.411 72 H N 0.671 119.805 119.070 0.107 0.000 2.472 72 H HA 0.576 5.133 4.556 0.002 0.000 0.338 72 H C -1.280 174.182 175.328 0.222 0.000 1.133 72 H CA -0.047 56.099 56.048 0.163 0.000 1.216 72 H CB 1.679 31.611 29.762 0.283 0.000 1.497 72 H HN 0.441 nan 8.280 nan 0.000 0.500 73 F N 1.943 122.063 119.950 0.282 0.000 2.396 73 F HA 0.327 4.855 4.527 0.002 0.000 0.343 73 F C -0.121 175.731 175.800 0.087 0.000 1.104 73 F CA -0.869 57.223 58.000 0.153 0.000 1.161 73 F CB 1.071 40.136 39.000 0.110 0.000 1.146 73 F HN 0.174 nan 8.300 nan 0.000 0.522 74 V N 2.634 122.590 119.914 0.070 0.000 2.349 74 V HA 0.098 4.219 4.120 0.002 0.000 0.284 74 V C -0.566 175.376 176.094 -0.253 0.000 1.014 74 V CA -0.780 61.313 62.300 -0.345 0.000 0.826 74 V CB 1.265 32.626 31.823 -0.770 0.000 1.009 74 V HN 0.548 nan 8.190 nan 0.000 0.431 75 D N 4.174 124.502 120.400 -0.121 0.000 2.336 75 D HA 0.265 4.906 4.640 0.002 0.000 0.249 75 D C -0.260 175.972 176.300 -0.113 0.000 1.213 75 D CA 0.179 54.145 54.000 -0.057 0.000 0.870 75 D CB 1.550 42.421 40.800 0.118 0.000 1.076 75 D HN 0.272 nan 8.370 nan 0.000 0.483 76 V N 6.580 126.436 119.914 -0.097 0.000 2.432 76 V HA 0.297 4.418 4.120 0.002 0.000 0.275 76 V C -1.873 174.286 176.094 0.108 0.000 1.043 76 V CA -1.691 60.582 62.300 -0.044 0.000 0.925 76 V CB 1.364 33.175 31.823 -0.021 0.000 0.985 76 V HN 0.564 nan 8.190 nan 0.000 0.466 77 P HA 0.086 nan 4.420 nan 0.000 0.265 77 P C 0.483 177.970 177.300 0.312 0.000 1.193 77 P CA 0.288 63.541 63.100 0.256 0.000 0.765 77 P CB 0.366 32.276 31.700 0.350 0.000 0.823 78 G N 2.307 111.146 108.800 0.064 0.000 2.349 78 G HA2 -0.041 3.920 3.960 0.002 0.000 0.232 78 G HA3 -0.041 3.920 3.960 0.002 0.000 0.232 78 G C -0.034 174.664 174.900 -0.335 0.000 1.240 78 G CA -0.189 44.806 45.100 -0.176 0.000 0.870 78 G HN 0.623 nan 8.290 nan 0.000 0.528 79 Y N -0.115 119.887 120.300 -0.496 0.000 2.583 79 Y HA 0.478 5.029 4.550 0.002 0.000 0.294 79 Y C 1.199 176.267 175.900 -1.387 0.000 1.170 79 Y CA -1.661 55.663 58.100 -1.292 0.000 1.265 79 Y CB -0.416 37.410 38.460 -1.058 0.000 1.119 79 Y HN 0.444 nan 8.280 nan 0.000 0.522 80 G N 1.026 109.389 108.800 -0.729 0.000 2.439 80 G HA2 0.221 4.182 3.960 0.002 0.000 0.298 80 G HA3 0.221 4.182 3.960 0.002 0.000 0.298 80 G C -0.293 174.475 174.900 -0.219 0.000 1.044 80 G CA -0.397 44.457 45.100 -0.410 0.000 1.168 80 G HN 0.619 nan 8.290 nan 0.000 0.433 81 F N 1.928 121.796 119.950 -0.136 0.000 2.664 81 F HA 0.169 4.697 4.527 0.002 0.000 0.303 81 F C 2.377 178.123 175.800 -0.091 0.000 1.092 81 F CA -0.182 57.733 58.000 -0.141 0.000 1.305 81 F CB 0.685 39.576 39.000 -0.181 0.000 1.054 81 F HN 0.561 nan 8.300 nan 0.000 0.565 82 A N 1.031 123.901 122.820 0.083 0.000 1.927 82 A HA -0.222 4.099 4.320 0.002 0.000 0.220 82 A C 1.925 179.528 177.584 0.032 0.000 1.185 82 A CA 1.602 53.663 52.037 0.040 0.000 0.639 82 A CB -0.323 18.683 19.000 0.010 0.000 0.820 82 A HN 0.315 nan 8.150 nan 0.000 0.451 83 K N -0.925 119.494 120.400 0.033 0.000 2.440 83 K HA 0.302 4.623 4.320 0.002 0.000 0.206 83 K C -0.405 176.202 176.600 0.013 0.000 1.025 83 K CA -0.054 56.242 56.287 0.016 0.000 1.135 83 K CB 0.701 33.206 32.500 0.009 0.000 0.856 83 K HN 0.283 nan 8.250 nan 0.000 0.502 84 V N 1.378 121.303 119.914 0.018 0.000 2.435 84 V HA 0.239 4.360 4.120 0.002 0.000 0.290 84 V C 0.106 176.146 176.094 -0.091 0.000 1.030 84 V CA -0.644 61.631 62.300 -0.041 0.000 0.881 84 V CB 1.540 33.326 31.823 -0.062 0.000 0.983 84 V HN 0.401 nan 8.190 nan 0.000 0.445 85 S N 4.818 120.467 115.700 -0.084 0.000 2.566 85 S HA 0.063 4.534 4.470 0.002 0.000 0.280 85 S C 1.181 175.708 174.600 -0.121 0.000 1.343 85 S CA 0.580 58.733 58.200 -0.078 0.000 1.036 85 S CB 0.560 63.727 63.200 -0.055 0.000 0.866 85 S HN 1.067 nan 8.310 nan 0.000 0.526 86 K N 1.343 121.689 120.400 -0.091 0.000 2.152 86 K HA -0.141 4.180 4.320 0.002 0.000 0.206 86 K C 2.122 178.662 176.600 -0.099 0.000 1.048 86 K CA 1.634 57.863 56.287 -0.097 0.000 0.933 86 K CB -0.525 31.941 32.500 -0.057 0.000 0.721 86 K HN 0.571 nan 8.250 nan 0.000 0.447 87 S N 0.592 116.247 115.700 -0.075 0.000 2.345 87 S HA -0.087 4.384 4.470 0.002 0.000 0.220 87 S C 1.720 176.281 174.600 -0.066 0.000 1.031 87 S CA 0.932 59.100 58.200 -0.054 0.000 0.996 87 S CB -0.157 63.022 63.200 -0.035 0.000 0.882 87 S HN 0.353 nan 8.310 nan 0.000 0.445 88 E N 0.978 121.124 120.200 -0.089 0.000 2.106 88 E HA -0.066 4.285 4.350 0.002 0.000 0.192 88 E C 2.279 178.781 176.600 -0.164 0.000 0.984 88 E CA 0.668 57.015 56.400 -0.088 0.000 0.806 88 E CB -0.124 29.526 29.700 -0.082 0.000 0.750 88 E HN 0.423 nan 8.360 nan 0.000 0.458 89 R N 0.533 120.832 120.500 -0.335 0.000 2.073 89 R HA -0.142 4.199 4.340 0.002 0.000 0.234 89 R C 2.261 178.460 176.300 -0.169 0.000 1.134 89 R CA 1.486 57.250 56.100 -0.561 0.000 0.952 89 R CB -0.226 29.685 30.300 -0.649 0.000 0.850 89 R HN 0.291 nan 8.270 nan 0.000 0.433 90 E N 0.645 120.795 120.200 -0.085 0.000 2.110 90 E HA -0.160 4.191 4.350 0.002 0.000 0.193 90 E C 2.047 178.676 176.600 0.048 0.000 0.988 90 E CA 1.130 57.532 56.400 0.002 0.000 0.804 90 E CB -0.159 29.538 29.700 -0.006 0.000 0.745 90 E HN 0.349 nan 8.360 nan 0.000 0.458 91 A N 1.191 124.034 122.820 0.039 0.000 1.930 91 A HA -0.172 4.149 4.320 0.002 0.000 0.217 91 A C 1.882 179.537 177.584 0.118 0.000 1.175 91 A CA 1.138 53.212 52.037 0.061 0.000 0.627 91 A CB -0.987 18.041 19.000 0.047 0.000 0.815 91 A HN 0.545 nan 8.150 nan 0.000 0.443 92 W N 0.767 122.034 121.300 -0.054 0.000 2.363 92 W HA -0.048 4.613 4.660 0.001 0.000 0.296 92 W C 2.100 178.635 176.519 0.026 0.000 1.212 92 W CA 1.737 59.085 57.345 0.005 0.000 1.260 92 W CB -0.271 29.204 29.460 0.025 0.000 1.131 92 W HN 0.261 nan 8.180 nan 0.000 0.530 93 G N 0.548 109.544 108.800 0.327 0.000 2.421 93 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 93 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 93 G C 1.543 176.465 174.900 0.037 0.000 1.171 93 G CA 1.020 46.232 45.100 0.187 0.000 0.775 93 G HN 0.270 nan 8.290 nan 0.000 0.543 94 R N -0.626 119.903 120.500 0.047 0.000 2.096 94 R HA 0.060 4.401 4.340 0.002 0.000 0.235 94 R C 2.556 178.860 176.300 0.007 0.000 1.127 94 R CA 1.358 57.480 56.100 0.036 0.000 0.968 94 R CB -0.397 29.926 30.300 0.039 0.000 0.861 94 R HN 0.391 nan 8.270 nan 0.000 0.440 95 M N 0.423 120.000 119.600 -0.037 0.000 2.067 95 M HA -0.170 4.311 4.480 0.002 0.000 0.260 95 M C 2.189 178.429 176.300 -0.099 0.000 1.069 95 M CA 1.595 56.864 55.300 -0.052 0.000 1.117 95 M CB -0.098 32.451 32.600 -0.085 0.000 1.334 95 M HN 0.132 nan 8.290 nan 0.000 0.407 96 I N 0.747 121.120 120.570 -0.329 0.000 2.252 96 I HA -0.213 3.958 4.170 0.002 0.000 0.245 96 I C 1.867 177.946 176.117 -0.062 0.000 1.102 96 I CA 1.823 62.927 61.300 -0.328 0.000 1.385 96 I CB -0.482 37.018 38.000 -0.833 0.000 1.064 96 I HN 0.386 nan 8.210 nan 0.000 0.414 97 E N -0.603 119.587 120.200 -0.018 0.000 2.150 97 E HA -0.176 4.175 4.350 0.002 0.000 0.193 97 E C 2.042 178.652 176.600 0.015 0.000 0.985 97 E CA 1.636 58.059 56.400 0.039 0.000 0.814 97 E CB -0.140 29.642 29.700 0.137 0.000 0.752 97 E HN 0.480 nan 8.360 nan 0.000 0.466 98 T N 0.235 114.826 114.554 0.062 0.000 2.737 98 T HA -0.186 4.165 4.350 0.002 0.000 0.265 98 T C 1.521 176.306 174.700 0.142 0.000 1.038 98 T CA 1.190 63.348 62.100 0.098 0.000 1.144 98 T CB -0.384 68.556 68.868 0.120 0.000 0.866 98 T HN 0.290 nan 8.240 nan 0.000 0.434 99 Y N 1.751 122.087 120.300 0.060 0.000 2.070 99 Y HA -0.167 4.384 4.550 0.002 0.000 0.280 99 Y C 2.139 178.001 175.900 -0.064 0.000 1.148 99 Y CA 1.308 59.417 58.100 0.016 0.000 1.125 99 Y CB -0.327 38.065 38.460 -0.113 0.000 0.975 99 Y HN 0.061 nan 8.280 nan 0.000 0.492 100 I N 0.433 120.928 120.570 -0.125 0.000 2.264 100 I HA -0.282 3.889 4.170 0.002 0.000 0.248 100 I C 2.419 178.364 176.117 -0.287 0.000 1.111 100 I CA 2.300 63.427 61.300 -0.289 0.000 1.382 100 I CB -1.910 35.870 38.000 -0.367 0.000 1.060 100 I HN 0.491 nan 8.210 nan 0.000 0.418 101 T N -3.023 111.413 114.554 -0.196 0.000 3.088 101 T HA -0.019 4.332 4.350 0.002 0.000 0.259 101 T C 1.469 176.134 174.700 -0.058 0.000 1.122 101 T CA 1.172 63.221 62.100 -0.084 0.000 1.095 101 T CB -0.456 68.418 68.868 0.010 0.000 0.930 101 T HN 0.454 nan 8.240 nan 0.000 0.508 102 T N -2.001 112.506 114.554 -0.079 0.000 2.975 102 T HA 0.354 4.705 4.350 0.002 0.000 0.257 102 T C 0.772 175.430 174.700 -0.070 0.000 1.003 102 T CA -0.551 61.529 62.100 -0.034 0.000 0.932 102 T CB -0.013 68.877 68.868 0.036 0.000 1.087 102 T HN 0.156 nan 8.240 nan 0.000 0.512 103 R N 2.668 123.029 120.500 -0.231 0.000 2.248 103 R HA 0.307 4.648 4.340 0.002 0.000 0.337 103 R C 1.279 177.464 176.300 -0.192 0.000 1.106 103 R CA -0.272 55.658 56.100 -0.284 0.000 0.959 103 R CB 0.036 29.849 30.300 -0.811 0.000 1.075 103 R HN 0.481 nan 8.270 nan 0.000 0.480 104 E N 2.365 122.519 120.200 -0.077 0.000 2.153 104 E HA -0.241 4.110 4.350 0.002 0.000 0.194 104 E C 0.328 176.911 176.600 -0.029 0.000 0.988 104 E CA 1.406 57.781 56.400 -0.042 0.000 0.811 104 E CB 0.353 30.048 29.700 -0.008 0.000 0.746 104 E HN 0.665 nan 8.360 nan 0.000 0.466 105 E N 0.365 120.557 120.200 -0.012 0.000 2.268 105 E HA -0.085 4.266 4.350 0.002 0.000 0.195 105 E C 0.278 176.898 176.600 0.035 0.000 0.995 105 E CA 0.168 56.590 56.400 0.037 0.000 0.836 105 E CB -0.075 29.681 29.700 0.093 0.000 0.763 105 E HN 0.170 nan 8.360 nan 0.000 0.491 106 L N 1.374 122.576 121.223 -0.035 0.000 2.500 106 L HA 0.000 4.341 4.340 0.002 0.000 0.272 106 L C 0.570 177.447 176.870 0.011 0.000 1.149 106 L CA 0.535 55.370 54.840 -0.009 0.000 0.897 106 L CB 0.575 42.559 42.059 -0.125 0.000 1.178 106 L HN -0.181 nan 8.230 nan 0.000 0.473 107 K N 4.559 124.990 120.400 0.052 0.000 2.335 107 K HA 0.518 4.839 4.320 0.002 0.000 0.195 107 K C 0.069 176.694 176.600 0.043 0.000 1.058 107 K CA 0.699 57.014 56.287 0.047 0.000 0.988 107 K CB 0.533 33.074 32.500 0.067 0.000 0.880 107 K HN 0.673 nan 8.250 nan 0.000 0.513 108 A N 0.302 123.154 122.820 0.054 0.000 2.586 108 A HA 0.540 4.861 4.320 0.002 0.000 0.291 108 A C -1.526 176.085 177.584 0.044 0.000 1.062 108 A CA -0.629 51.433 52.037 0.042 0.000 0.666 108 A CB 1.309 20.335 19.000 0.045 0.000 1.281 108 A HN -0.141 nan 8.150 nan 0.000 0.421 109 V N 0.915 120.846 119.914 0.028 0.000 2.495 109 V HA 0.497 4.618 4.120 0.002 0.000 0.298 109 V C -0.309 175.778 176.094 -0.012 0.000 1.031 109 V CA -0.593 61.718 62.300 0.019 0.000 0.871 109 V CB 1.677 33.524 31.823 0.040 0.000 0.988 109 V HN 0.731 nan 8.190 nan 0.000 0.432 110 V N 5.125 124.999 119.914 -0.067 0.000 2.406 110 V HA 0.324 4.445 4.120 0.002 0.000 0.272 110 V C 0.119 176.123 176.094 -0.150 0.000 1.043 110 V CA -0.244 61.970 62.300 -0.143 0.000 0.915 110 V CB 1.236 32.918 31.823 -0.235 0.000 0.988 110 V HN 0.943 nan 8.190 nan 0.000 0.466 111 Q N 4.834 124.564 119.800 -0.116 0.000 2.314 111 Q HA 0.583 4.924 4.340 0.002 0.000 0.259 111 Q C -1.107 174.777 176.000 -0.194 0.000 0.951 111 Q CA -0.567 55.198 55.803 -0.063 0.000 0.909 111 Q CB 1.324 30.106 28.738 0.072 0.000 1.236 111 Q HN 0.732 nan 8.270 nan 0.000 0.444 112 I N 5.021 125.451 120.570 -0.234 0.000 2.336 112 I HA 0.392 4.563 4.170 0.002 0.000 0.292 112 I C -0.139 175.853 176.117 -0.208 0.000 0.991 112 I CA -0.706 60.386 61.300 -0.348 0.000 1.227 112 I CB 1.324 39.048 38.000 -0.460 0.000 1.366 112 I HN 0.453 nan 8.210 nan 0.000 0.466 113 V N 1.666 121.457 119.914 -0.205 0.000 3.167 113 V HA 0.597 4.718 4.120 0.002 0.000 0.310 113 V C -1.092 174.903 176.094 -0.165 0.000 1.207 113 V CA -0.827 61.386 62.300 -0.145 0.000 1.059 113 V CB 2.181 33.939 31.823 -0.108 0.000 1.079 113 V HN 0.604 nan 8.190 nan 0.000 0.446 114 D N 0.642 120.932 120.400 -0.182 0.000 2.232 114 D HA 0.307 4.949 4.640 0.002 0.000 0.242 114 D C 0.571 176.711 176.300 -0.267 0.000 1.093 114 D CA -0.331 53.522 54.000 -0.245 0.000 0.845 114 D CB 1.929 42.503 40.800 -0.376 0.000 1.124 114 D HN 0.662 nan 8.370 nan 0.000 0.467 115 L N 5.296 126.417 121.223 -0.171 0.000 2.191 115 L HA -0.053 4.288 4.340 0.002 0.000 0.212 115 L C 2.098 178.958 176.870 -0.017 0.000 1.103 115 L CA 1.535 56.318 54.840 -0.094 0.000 0.769 115 L CB -0.169 41.837 42.059 -0.089 0.000 0.908 115 L HN 0.387 nan 8.230 nan 0.000 0.438 116 R N -1.294 119.137 120.500 -0.115 0.000 2.152 116 R HA -0.044 4.297 4.340 0.002 0.000 0.232 116 R C -0.174 176.235 176.300 0.183 0.000 1.117 116 R CA 1.210 57.343 56.100 0.055 0.000 0.981 116 R CB -0.407 29.940 30.300 0.077 0.000 0.870 116 R HN 0.663 nan 8.270 nan 0.000 0.451 117 H N -3.880 115.263 119.070 0.121 0.000 2.990 117 H HA 0.580 5.137 4.556 0.002 0.000 0.336 117 H C -1.237 174.103 175.328 0.020 0.000 1.306 117 H CA -0.942 55.141 56.048 0.059 0.000 1.118 117 H CB 0.754 30.538 29.762 0.037 0.000 1.856 117 H HN -0.026 nan 8.280 nan 0.000 0.538 118 A N 1.411 124.314 122.820 0.139 0.000 2.540 118 A HA 0.298 4.619 4.320 0.002 0.000 0.239 118 A C -2.188 175.444 177.584 0.080 0.000 1.061 118 A CA -0.854 51.219 52.037 0.060 0.000 0.758 118 A CB -0.863 18.158 19.000 0.035 0.000 0.991 118 A HN 0.606 nan 8.150 nan 0.000 0.502 119 P HA 0.082 nan 4.420 nan 0.000 0.266 119 P C 0.302 177.624 177.300 0.038 0.000 1.193 119 P CA 0.238 63.350 63.100 0.020 0.000 0.770 119 P CB 0.554 32.242 31.700 -0.020 0.000 0.836 120 S N 1.189 116.918 115.700 0.048 0.000 2.645 120 S HA 0.091 4.562 4.470 0.002 0.000 0.266 120 S C 1.271 175.885 174.600 0.023 0.000 1.258 120 S CA -0.477 57.744 58.200 0.036 0.000 0.990 120 S CB 0.372 63.592 63.200 0.034 0.000 0.967 120 S HN 0.568 nan 8.310 nan 0.000 0.556 121 N N 0.390 119.096 118.700 0.011 0.000 2.289 121 N HA -0.172 4.569 4.740 0.002 0.000 0.184 121 N C 0.510 176.012 175.510 -0.013 0.000 1.016 121 N CA 1.335 54.386 53.050 0.002 0.000 0.872 121 N CB -0.317 38.170 38.487 -0.001 0.000 0.973 121 N HN 0.616 nan 8.380 nan 0.000 0.433 122 D N 1.053 121.447 120.400 -0.010 0.000 2.144 122 D HA -0.126 4.515 4.640 0.002 0.000 0.199 122 D C 1.256 177.507 176.300 -0.080 0.000 0.984 122 D CA 0.882 54.857 54.000 -0.043 0.000 0.834 122 D CB -0.317 40.497 40.800 0.022 0.000 0.955 122 D HN 0.338 nan 8.370 nan 0.000 0.465 123 D N 0.246 120.684 120.400 0.064 0.000 2.117 123 D HA -0.088 4.554 4.640 0.002 0.000 0.198 123 D C 2.338 178.628 176.300 -0.017 0.000 0.982 123 D CA 0.427 54.461 54.000 0.056 0.000 0.828 123 D CB -0.080 40.781 40.800 0.101 0.000 0.967 123 D HN 0.081 nan 8.370 nan 0.000 0.464 124 V N 1.223 121.140 119.914 0.004 0.000 2.295 124 V HA -0.266 3.855 4.120 0.002 0.000 0.246 124 V C 2.667 178.794 176.094 0.055 0.000 1.049 124 V CA 1.849 64.175 62.300 0.043 0.000 1.024 124 V CB -0.653 31.188 31.823 0.030 0.000 0.648 124 V HN 0.213 nan 8.190 nan 0.000 0.447 125 Q N -0.638 119.153 119.800 -0.014 0.000 2.084 125 Q HA -0.297 4.044 4.340 0.002 0.000 0.202 125 Q C 2.224 178.207 176.000 -0.028 0.000 0.978 125 Q CA 2.370 58.162 55.803 -0.018 0.000 0.844 125 Q CB -0.225 28.478 28.738 -0.058 0.000 0.898 125 Q HN 0.549 nan 8.270 nan 0.000 0.426 126 M N -0.304 119.169 119.600 -0.211 0.000 2.108 126 M HA -0.189 4.292 4.480 0.002 0.000 0.261 126 M C 1.746 178.090 176.300 0.072 0.000 1.066 126 M CA 1.622 56.786 55.300 -0.227 0.000 1.107 126 M CB -0.642 31.444 32.600 -0.856 0.000 1.356 126 M HN 0.407 nan 8.290 nan 0.000 0.406 127 Y N 0.738 121.017 120.300 -0.034 0.000 2.145 127 Y HA -0.190 4.361 4.550 0.002 0.000 0.286 127 Y C 2.006 177.955 175.900 0.081 0.000 1.145 127 Y CA 2.362 60.478 58.100 0.027 0.000 1.148 127 Y CB -0.411 38.050 38.460 0.001 0.000 0.981 127 Y HN 0.401 nan 8.280 nan 0.000 0.507 128 E N -0.732 119.532 120.200 0.107 0.000 2.085 128 E HA -0.266 4.085 4.350 0.002 0.000 0.194 128 E C 2.020 178.688 176.600 0.114 0.000 0.994 128 E CA 1.566 58.010 56.400 0.074 0.000 0.801 128 E CB -0.533 29.241 29.700 0.122 0.000 0.743 128 E HN 0.572 nan 8.360 nan 0.000 0.453 129 F N 1.320 121.285 119.950 0.026 0.000 2.102 129 F HA -0.171 4.357 4.527 0.002 0.000 0.298 129 F C 1.878 177.801 175.800 0.205 0.000 1.105 129 F CA 1.230 59.303 58.000 0.120 0.000 1.239 129 F CB -0.156 38.912 39.000 0.113 0.000 0.991 129 F HN -0.098 nan 8.300 nan 0.000 0.474 130 L N 0.364 121.620 121.223 0.055 0.000 2.017 130 L HA -0.234 4.107 4.340 0.002 0.000 0.208 130 L C 2.465 179.256 176.870 -0.132 0.000 1.073 130 L CA 1.265 56.048 54.840 -0.094 0.000 0.745 130 L CB -0.733 41.299 42.059 -0.045 0.000 0.894 130 L HN 0.030 nan 8.230 nan 0.000 0.432 131 K N -0.764 119.498 120.400 -0.230 0.000 2.217 131 K HA -0.167 4.154 4.320 0.002 0.000 0.202 131 K C 1.935 178.457 176.600 -0.129 0.000 1.051 131 K CA 1.136 57.289 56.287 -0.223 0.000 0.952 131 K CB -0.678 31.625 32.500 -0.329 0.000 0.736 131 K HN 0.273 nan 8.250 nan 0.000 0.453 132 Y N 0.534 120.720 120.300 -0.190 0.000 2.207 132 Y HA -0.277 4.274 4.550 0.002 0.000 0.287 132 Y C 1.548 177.240 175.900 -0.348 0.000 1.156 132 Y CA 1.667 59.613 58.100 -0.256 0.000 1.182 132 Y CB -0.203 38.075 38.460 -0.303 0.000 0.979 132 Y HN 0.023 nan 8.280 nan 0.000 0.521 133 Y N -0.319 119.911 120.300 -0.117 0.000 2.529 133 Y HA 0.177 4.728 4.550 0.002 0.000 0.290 133 Y C 1.866 177.668 175.900 -0.164 0.000 1.177 133 Y CA 0.583 58.592 58.100 -0.151 0.000 1.305 133 Y CB -0.245 38.088 38.460 -0.211 0.000 1.047 133 Y HN 0.202 nan 8.280 nan 0.000 0.522 134 G N 0.874 109.632 108.800 -0.070 0.000 2.221 134 G HA2 -0.256 3.705 3.960 0.002 0.000 0.265 134 G HA3 -0.256 3.705 3.960 0.002 0.000 0.265 134 G C -0.107 174.767 174.900 -0.044 0.000 1.041 134 G CA -0.061 44.992 45.100 -0.079 0.000 0.807 134 G HN 0.181 nan 8.290 nan 0.000 0.502 135 I N 0.599 121.146 120.570 -0.039 0.000 2.395 135 I HA 0.261 4.432 4.170 0.002 0.000 0.289 135 I C -1.837 174.259 176.117 -0.035 0.000 1.023 135 I CA -2.538 58.742 61.300 -0.033 0.000 1.350 135 I CB 0.884 38.859 38.000 -0.041 0.000 1.409 135 I HN -0.125 nan 8.210 nan 0.000 0.507 136 P HA 0.161 nan 4.420 nan 0.000 0.271 136 P C -0.644 176.666 177.300 0.017 0.000 1.216 136 P CA -0.046 63.057 63.100 0.005 0.000 0.771 136 P CB 0.772 32.482 31.700 0.016 0.000 0.864 137 V N 5.156 125.095 119.914 0.042 0.000 2.540 137 V HA 0.386 4.507 4.120 0.002 0.000 0.302 137 V C 0.148 176.285 176.094 0.072 0.000 1.035 137 V CA -0.526 61.818 62.300 0.072 0.000 0.873 137 V CB 1.856 33.773 31.823 0.157 0.000 0.992 137 V HN 0.381 nan 8.190 nan 0.000 0.428 138 I N 4.766 125.350 120.570 0.023 0.000 2.328 138 I HA 0.345 4.516 4.170 0.002 0.000 0.287 138 I C -0.329 175.752 176.117 -0.060 0.000 1.012 138 I CA -0.621 60.669 61.300 -0.015 0.000 1.195 138 I CB 1.647 39.623 38.000 -0.040 0.000 1.350 138 I HN 0.287 nan 8.210 nan 0.000 0.464 139 V N 7.296 127.176 119.914 -0.057 0.000 2.432 139 V HA 0.288 4.409 4.120 0.002 0.000 0.271 139 V C 0.317 176.308 176.094 -0.171 0.000 1.046 139 V CA -0.337 61.895 62.300 -0.114 0.000 0.945 139 V CB 1.144 32.892 31.823 -0.126 0.000 0.992 139 V HN 0.412 nan 8.190 nan 0.000 0.471 140 I N 4.405 124.810 120.570 -0.274 0.000 2.362 140 I HA 0.527 4.699 4.170 0.002 0.000 0.289 140 I C 0.442 176.395 176.117 -0.274 0.000 0.994 140 I CA -0.395 60.701 61.300 -0.340 0.000 1.158 140 I CB 1.503 39.060 38.000 -0.738 0.000 1.315 140 I HN 0.675 nan 8.210 nan 0.000 0.451 141 A N 5.810 128.530 122.820 -0.167 0.000 2.253 141 A HA 0.615 4.936 4.320 0.002 0.000 0.316 141 A C 0.592 178.126 177.584 -0.083 0.000 1.327 141 A CA -0.417 51.538 52.037 -0.137 0.000 0.917 141 A CB 0.205 19.136 19.000 -0.115 0.000 1.162 141 A HN 0.783 nan 8.150 nan 0.000 0.535 142 T N -0.374 114.134 114.554 -0.076 0.000 2.814 142 T HA 0.541 4.892 4.350 0.002 0.000 0.284 142 T C 0.289 174.988 174.700 -0.002 0.000 0.998 142 T CA -0.412 61.711 62.100 0.039 0.000 0.935 142 T CB 0.303 69.205 68.868 0.057 0.000 1.167 142 T HN 0.639 nan 8.240 nan 0.000 0.545 143 K N -1.248 119.177 120.400 0.041 0.000 3.230 143 K HA -0.150 4.171 4.320 0.002 0.000 0.285 143 K C 1.116 177.704 176.600 -0.020 0.000 1.196 143 K CA 0.720 57.012 56.287 0.008 0.000 0.838 143 K CB -1.967 30.532 32.500 -0.002 0.000 1.262 143 K HN 0.767 nan 8.250 nan 0.000 0.492 144 A N 1.092 123.871 122.820 -0.068 0.000 2.070 144 A HA -0.206 4.116 4.320 0.002 0.000 0.220 144 A C 1.798 179.436 177.584 0.090 0.000 1.159 144 A CA 1.666 53.629 52.037 -0.122 0.000 0.656 144 A CB -0.302 18.431 19.000 -0.446 0.000 0.800 144 A HN 0.595 nan 8.150 nan 0.000 0.453 145 D N -0.239 120.195 120.400 0.056 0.000 2.310 145 D HA -0.138 4.503 4.640 0.002 0.000 0.212 145 D C 0.823 177.186 176.300 0.106 0.000 0.965 145 D CA 0.748 54.818 54.000 0.116 0.000 0.879 145 D CB -0.226 40.600 40.800 0.044 0.000 0.921 145 D HN 0.254 nan 8.370 nan 0.000 0.510 146 K N 0.469 120.912 120.400 0.072 0.000 2.487 146 K HA 0.218 4.539 4.320 0.002 0.000 0.192 146 K C 0.790 177.410 176.600 0.034 0.000 1.027 146 K CA -0.033 56.281 56.287 0.045 0.000 1.054 146 K CB 0.675 33.193 32.500 0.029 0.000 0.824 146 K HN 0.361 nan 8.250 nan 0.000 0.510 147 I N 2.418 123.039 120.570 0.085 0.000 2.433 147 I HA 0.208 4.379 4.170 0.002 0.000 0.292 147 I C -2.451 173.660 176.117 -0.010 0.000 1.001 147 I CA -2.767 58.541 61.300 0.013 0.000 1.119 147 I CB 1.832 39.800 38.000 -0.054 0.000 1.289 147 I HN -0.273 nan 8.210 nan 0.000 0.438 148 P HA 0.050 nan 4.420 nan 0.000 0.265 148 P C 0.181 177.110 177.300 -0.619 0.000 1.187 148 P CA -0.089 62.849 63.100 -0.270 0.000 0.766 148 P CB 0.576 32.174 31.700 -0.170 0.000 0.820 149 K N 2.146 121.998 120.400 -0.912 0.000 2.103 149 K HA -0.134 4.187 4.320 0.002 0.000 0.207 149 K C 2.165 178.323 176.600 -0.737 0.000 1.048 149 K CA 1.824 57.212 56.287 -1.499 0.000 0.930 149 K CB -0.813 31.022 32.500 -1.108 0.000 0.716 149 K HN 0.635 nan 8.250 nan 0.000 0.444 150 G N 1.419 109.981 108.800 -0.397 0.000 2.498 150 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 150 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 150 G C 1.359 176.206 174.900 -0.088 0.000 1.119 150 G CA 0.662 45.651 45.100 -0.185 0.000 0.766 150 G HN 0.107 nan 8.290 nan 0.000 0.552 151 K N -0.580 119.763 120.400 -0.095 0.000 2.358 151 K HA 0.137 4.458 4.320 0.002 0.000 0.200 151 K C 1.651 178.405 176.600 0.257 0.000 1.030 151 K CA -0.664 55.682 56.287 0.099 0.000 1.097 151 K CB -0.080 32.505 32.500 0.142 0.000 0.862 151 K HN 0.319 nan 8.250 nan 0.000 0.534 152 W N 2.052 123.372 121.300 0.034 0.000 2.321 152 W HA -0.212 4.449 4.660 0.001 0.000 0.306 152 W C 1.797 178.357 176.519 0.069 0.000 1.217 152 W CA 1.419 58.781 57.345 0.027 0.000 1.257 152 W CB -1.063 28.397 29.460 -0.000 0.000 1.145 152 W HN 0.282 nan 8.180 nan 0.000 0.509 153 D N -0.209 120.362 120.400 0.285 0.000 2.117 153 D HA -0.186 4.455 4.640 0.002 0.000 0.198 153 D C 2.070 178.453 176.300 0.138 0.000 0.982 153 D CA 1.952 56.056 54.000 0.173 0.000 0.828 153 D CB -0.241 40.631 40.800 0.119 0.000 0.967 153 D HN 0.034 nan 8.370 nan 0.000 0.464 154 K N -0.726 119.761 120.400 0.145 0.000 2.044 154 K HA -0.229 4.092 4.320 0.002 0.000 0.210 154 K C 2.202 178.838 176.600 0.060 0.000 1.049 154 K CA 1.464 57.801 56.287 0.082 0.000 0.927 154 K CB -0.204 32.334 32.500 0.064 0.000 0.713 154 K HN 0.403 nan 8.250 nan 0.000 0.443 155 H N -0.679 118.434 119.070 0.071 0.000 2.395 155 H HA -0.040 4.517 4.556 0.002 0.000 0.299 155 H C 2.085 177.421 175.328 0.014 0.000 1.070 155 H CA 1.068 57.145 56.048 0.048 0.000 1.356 155 H CB 0.075 29.882 29.762 0.074 0.000 1.401 155 H HN 0.395 nan 8.280 nan 0.000 0.524 156 A N 1.863 124.766 122.820 0.139 0.000 1.883 156 A HA -0.175 4.146 4.320 0.002 0.000 0.217 156 A C 2.304 179.897 177.584 0.014 0.000 1.186 156 A CA 1.381 53.447 52.037 0.048 0.000 0.624 156 A CB -0.182 18.845 19.000 0.044 0.000 0.822 156 A HN 0.177 nan 8.150 nan 0.000 0.444 157 K N -0.233 120.180 120.400 0.021 0.000 2.097 157 K HA -0.068 4.253 4.320 0.002 0.000 0.206 157 K C 2.004 178.590 176.600 -0.023 0.000 1.049 157 K CA 1.313 57.598 56.287 -0.003 0.000 0.933 157 K CB -0.870 31.632 32.500 0.003 0.000 0.717 157 K HN 0.383 nan 8.250 nan 0.000 0.442 158 V N 1.113 121.009 119.914 -0.031 0.000 2.295 158 V HA -0.202 3.919 4.120 0.002 0.000 0.246 158 V C 2.535 178.602 176.094 -0.044 0.000 1.049 158 V CA 1.366 63.639 62.300 -0.046 0.000 1.024 158 V CB -0.463 31.317 31.823 -0.072 0.000 0.648 158 V HN -0.033 nan 8.190 nan 0.000 0.447 159 V N 0.223 120.110 119.914 -0.043 0.000 2.295 159 V HA -0.297 3.824 4.120 0.002 0.000 0.246 159 V C 2.607 178.644 176.094 -0.095 0.000 1.049 159 V CA 2.586 64.844 62.300 -0.069 0.000 1.024 159 V CB -0.781 30.997 31.823 -0.076 0.000 0.648 159 V HN 0.548 nan 8.190 nan 0.000 0.447 160 R N -0.173 120.277 120.500 -0.082 0.000 2.081 160 R HA -0.219 4.122 4.340 0.002 0.000 0.235 160 R C 2.294 178.543 176.300 -0.087 0.000 1.131 160 R CA 2.024 58.066 56.100 -0.097 0.000 0.960 160 R CB -0.221 30.042 30.300 -0.062 0.000 0.856 160 R HN 0.594 nan 8.270 nan 0.000 0.436 161 Q N -0.734 119.032 119.800 -0.057 0.000 2.172 161 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 161 Q C 1.927 177.902 176.000 -0.042 0.000 0.964 161 Q CA 1.790 57.569 55.803 -0.041 0.000 0.855 161 Q CB 0.245 28.967 28.738 -0.027 0.000 0.918 161 Q HN 0.370 nan 8.270 nan 0.000 0.444 162 T N 1.308 115.831 114.554 -0.050 0.000 2.737 162 T HA -0.077 4.274 4.350 0.002 0.000 0.265 162 T C 1.734 176.401 174.700 -0.055 0.000 1.038 162 T CA 0.908 62.983 62.100 -0.042 0.000 1.144 162 T CB -0.122 68.723 68.868 -0.038 0.000 0.866 162 T HN 0.190 nan 8.240 nan 0.000 0.434 163 L N 0.883 122.036 121.223 -0.117 0.000 2.395 163 L HA 0.125 4.466 4.340 0.002 0.000 0.218 163 L C 1.043 177.831 176.870 -0.136 0.000 1.130 163 L CA 0.259 54.986 54.840 -0.189 0.000 0.826 163 L CB -0.747 41.038 42.059 -0.457 0.000 0.941 163 L HN 0.488 nan 8.230 nan 0.000 0.451 164 N N 1.291 119.936 118.700 -0.091 0.000 2.708 164 N HA -0.199 4.542 4.740 0.002 0.000 0.255 164 N C -0.058 175.446 175.510 -0.009 0.000 1.046 164 N CA -0.369 52.669 53.050 -0.020 0.000 0.715 164 N CB -0.611 37.904 38.487 0.046 0.000 0.895 164 N HN 0.262 nan 8.380 nan 0.000 0.545 165 I N 0.752 121.241 120.570 -0.135 0.000 2.752 165 I HA -0.097 4.074 4.170 0.002 0.000 0.289 165 I C 1.170 177.336 176.117 0.082 0.000 1.197 165 I CA 0.437 61.667 61.300 -0.117 0.000 1.432 165 I CB 0.138 38.035 38.000 -0.172 0.000 1.359 165 I HN 0.290 nan 8.210 nan 0.000 0.571 166 D N 8.938 129.475 120.400 0.228 0.000 2.443 166 D HA 0.028 4.669 4.640 0.002 0.000 0.239 166 D C -1.633 174.717 176.300 0.085 0.000 1.136 166 D CA -1.271 52.815 54.000 0.144 0.000 0.879 166 D CB 1.609 42.496 40.800 0.145 0.000 1.195 166 D HN 0.250 nan 8.370 nan 0.000 0.443 167 P HA -0.098 nan 4.420 nan 0.000 0.221 167 P C 0.531 177.852 177.300 0.034 0.000 1.145 167 P CA 1.031 64.152 63.100 0.034 0.000 0.795 167 P CB 0.228 31.943 31.700 0.024 0.000 0.775 168 E N -1.052 119.171 120.200 0.038 0.000 2.435 168 E HA -0.007 4.344 4.350 0.002 0.000 0.195 168 E C 0.002 176.628 176.600 0.043 0.000 1.029 168 E CA 0.316 56.736 56.400 0.033 0.000 0.865 168 E CB -0.109 29.605 29.700 0.024 0.000 0.833 168 E HN 0.351 nan 8.360 nan 0.000 0.510 169 D N 1.520 121.957 120.400 0.062 0.000 2.210 169 D HA 0.159 4.800 4.640 0.002 0.000 0.249 169 D C -0.109 176.217 176.300 0.044 0.000 1.062 169 D CA -0.038 54.005 54.000 0.072 0.000 0.891 169 D CB 1.101 41.989 40.800 0.146 0.000 1.186 169 D HN -0.063 nan 8.370 nan 0.000 0.432 170 E N 0.542 120.760 120.200 0.031 0.000 2.313 170 E HA 0.355 4.706 4.350 0.002 0.000 0.272 170 E C -0.589 176.003 176.600 -0.013 0.000 1.038 170 E CA -0.840 55.567 56.400 0.011 0.000 0.863 170 E CB 1.755 31.463 29.700 0.014 0.000 1.060 170 E HN 0.122 nan 8.360 nan 0.000 0.402 171 L N 3.870 125.078 121.223 -0.025 0.000 2.325 171 L HA 0.461 4.802 4.340 0.002 0.000 0.281 171 L C -1.337 175.507 176.870 -0.044 0.000 1.004 171 L CA -0.179 54.630 54.840 -0.052 0.000 0.823 171 L CB 0.863 42.885 42.059 -0.061 0.000 1.236 171 L HN 0.454 nan 8.230 nan 0.000 0.415 172 I N 5.958 126.495 120.570 -0.055 0.000 2.436 172 I HA 0.353 4.524 4.170 0.002 0.000 0.289 172 I C -0.628 175.462 176.117 -0.046 0.000 1.010 172 I CA -0.664 60.616 61.300 -0.033 0.000 1.098 172 I CB 1.734 39.737 38.000 0.005 0.000 1.266 172 I HN 0.452 nan 8.210 nan 0.000 0.434 173 L N 5.949 127.120 121.223 -0.086 0.000 2.326 173 L HA 0.482 4.823 4.340 0.002 0.000 0.278 173 L C -0.779 176.046 176.870 -0.075 0.000 1.092 173 L CA -0.226 54.520 54.840 -0.157 0.000 0.810 173 L CB 0.845 42.685 42.059 -0.364 0.000 1.153 173 L HN 0.469 nan 8.230 nan 0.000 0.439 174 F N 1.738 121.562 119.950 -0.210 0.000 2.588 174 F HA 0.530 5.058 4.527 0.001 0.000 0.310 174 F C -0.442 175.298 175.800 -0.100 0.000 1.082 174 F CA -0.384 57.551 58.000 -0.109 0.000 0.929 174 F CB 2.254 41.256 39.000 0.004 0.000 1.254 174 F HN 0.369 nan 8.300 nan 0.000 0.455 175 S N 2.543 117.823 115.700 -0.699 0.000 2.647 175 S HA 0.345 4.816 4.470 0.002 0.000 0.300 175 S C 0.060 174.294 174.600 -0.610 0.000 1.129 175 S CA -0.446 57.499 58.200 -0.424 0.000 1.029 175 S CB 1.597 64.644 63.200 -0.254 0.000 1.007 175 S HN 0.692 nan 8.310 nan 0.000 0.484 176 S N 3.072 118.700 115.700 -0.121 0.000 2.474 176 S HA -0.069 4.402 4.470 0.002 0.000 0.235 176 S C 1.574 176.140 174.600 -0.056 0.000 0.997 176 S CA 1.350 59.563 58.200 0.022 0.000 0.949 176 S CB -0.134 63.184 63.200 0.196 0.000 0.766 176 S HN 0.852 nan 8.310 nan 0.000 0.517 177 E N 1.554 121.709 120.200 -0.076 0.000 2.045 177 E HA -0.064 4.287 4.350 0.002 0.000 0.190 177 E C 2.039 178.595 176.600 -0.074 0.000 0.968 177 E CA 1.667 58.037 56.400 -0.050 0.000 0.813 177 E CB -0.497 29.190 29.700 -0.022 0.000 0.780 177 E HN 0.452 nan 8.360 nan 0.000 0.455 178 T N -1.769 112.723 114.554 -0.103 0.000 3.100 178 T HA 0.141 4.492 4.350 0.002 0.000 0.253 178 T C 0.490 175.104 174.700 -0.144 0.000 1.118 178 T CA 0.326 62.371 62.100 -0.091 0.000 1.058 178 T CB -0.023 68.810 68.868 -0.059 0.000 0.953 178 T HN 0.101 nan 8.240 nan 0.000 0.515 179 K N 0.140 120.388 120.400 -0.254 0.000 3.407 179 K HA -0.164 4.158 4.320 0.002 0.000 0.312 179 K C 0.217 176.601 176.600 -0.360 0.000 1.302 179 K CA 0.834 56.928 56.287 -0.323 0.000 0.931 179 K CB -1.978 30.444 32.500 -0.131 0.000 1.257 179 K HN 0.731 nan 8.250 nan 0.000 0.454 180 K N 1.039 121.223 120.400 -0.361 0.000 2.524 180 K HA 0.121 4.442 4.320 0.002 0.000 0.279 180 K C 1.269 177.653 176.600 -0.361 0.000 0.993 180 K CA 1.534 57.650 56.287 -0.286 0.000 1.030 180 K CB 0.013 32.352 32.500 -0.269 0.000 0.891 180 K HN 0.394 nan 8.250 nan 0.000 0.488 181 G N 3.219 111.946 108.800 -0.121 0.000 2.179 181 G HA2 -0.355 3.606 3.960 0.002 0.000 0.260 181 G HA3 -0.355 3.606 3.960 0.002 0.000 0.260 181 G C 0.808 175.861 174.900 0.256 0.000 0.977 181 G CA 0.757 45.904 45.100 0.079 0.000 0.641 181 G HN 0.798 nan 8.290 nan 0.000 0.533 182 K N 0.193 120.680 120.400 0.146 0.000 2.025 182 K HA -0.080 4.241 4.320 0.002 0.000 0.207 182 K C 1.966 178.742 176.600 0.293 0.000 1.049 182 K CA 1.616 58.075 56.287 0.287 0.000 0.933 182 K CB -0.185 32.423 32.500 0.181 0.000 0.714 182 K HN 0.260 nan 8.250 nan 0.000 0.438 183 D N 0.844 121.376 120.400 0.221 0.000 2.117 183 D HA -0.143 4.498 4.640 0.002 0.000 0.197 183 D C 1.834 178.267 176.300 0.223 0.000 0.987 183 D CA 1.277 55.415 54.000 0.230 0.000 0.829 183 D CB -0.116 40.763 40.800 0.132 0.000 0.961 183 D HN 0.280 nan 8.370 nan 0.000 0.460 184 E N 0.725 121.022 120.200 0.162 0.000 2.077 184 E HA -0.071 4.280 4.350 0.002 0.000 0.193 184 E C 2.023 178.703 176.600 0.133 0.000 0.989 184 E CA 1.161 57.639 56.400 0.130 0.000 0.800 184 E CB -0.344 29.412 29.700 0.093 0.000 0.746 184 E HN 0.238 nan 8.360 nan 0.000 0.452 185 A N -0.000 122.900 122.820 0.134 0.000 1.877 185 A HA -0.180 4.141 4.320 0.002 0.000 0.216 185 A C 2.029 179.620 177.584 0.012 0.000 1.186 185 A CA 1.398 53.461 52.037 0.043 0.000 0.620 185 A CB -1.190 17.821 19.000 0.018 0.000 0.822 185 A HN 0.421 nan 8.150 nan 0.000 0.443 186 W N -0.202 121.173 121.300 0.126 0.000 2.338 186 W HA -0.085 4.576 4.660 0.001 0.000 0.304 186 W C 2.549 179.116 176.519 0.080 0.000 1.212 186 W CA 1.015 58.421 57.345 0.102 0.000 1.264 186 W CB -0.423 29.083 29.460 0.076 0.000 1.142 186 W HN 0.427 nan 8.180 nan 0.000 0.512 187 G N 0.043 109.026 108.800 0.306 0.000 2.446 187 G HA2 -0.278 3.683 3.960 0.002 0.000 0.217 187 G HA3 -0.278 3.683 3.960 0.002 0.000 0.217 187 G C 1.576 176.568 174.900 0.153 0.000 1.168 187 G CA 1.494 46.710 45.100 0.193 0.000 0.771 187 G HN 0.340 nan 8.290 nan 0.000 0.551 188 A N 0.411 123.306 122.820 0.124 0.000 1.969 188 A HA 0.153 4.474 4.320 0.002 0.000 0.218 188 A C 2.395 180.041 177.584 0.103 0.000 1.169 188 A CA 1.053 53.144 52.037 0.089 0.000 0.635 188 A CB -0.274 18.759 19.000 0.055 0.000 0.810 188 A HN 0.384 nan 8.150 nan 0.000 0.445 189 I N -0.513 120.136 120.570 0.132 0.000 2.179 189 I HA -0.239 3.932 4.170 0.002 0.000 0.242 189 I C 2.267 178.504 176.117 0.200 0.000 1.088 189 I CA 1.180 62.579 61.300 0.165 0.000 1.357 189 I CB -0.163 37.949 38.000 0.186 0.000 1.051 189 I HN 0.112 nan 8.210 nan 0.000 0.409 190 K N 1.222 121.760 120.400 0.230 0.000 2.097 190 K HA -0.137 4.184 4.320 0.002 0.000 0.206 190 K C 1.927 178.595 176.600 0.114 0.000 1.049 190 K CA 1.311 57.700 56.287 0.170 0.000 0.933 190 K CB -0.465 32.125 32.500 0.150 0.000 0.717 190 K HN 0.341 nan 8.250 nan 0.000 0.442 191 K N 0.057 120.519 120.400 0.103 0.000 2.063 191 K HA -0.046 4.275 4.320 0.002 0.000 0.208 191 K C 2.035 178.676 176.600 0.068 0.000 1.048 191 K CA 1.191 57.523 56.287 0.075 0.000 0.928 191 K CB -0.105 32.435 32.500 0.066 0.000 0.713 191 K HN 0.068 nan 8.250 nan 0.000 0.442 192 M N 0.214 119.861 119.600 0.078 0.000 2.288 192 M HA -0.019 4.462 4.480 0.002 0.000 0.266 192 M C 2.129 178.472 176.300 0.072 0.000 1.072 192 M CA 1.246 56.587 55.300 0.068 0.000 1.132 192 M CB -0.466 32.176 32.600 0.069 0.000 1.386 192 M HN 0.118 nan 8.290 nan 0.000 0.432 193 I N 1.272 121.896 120.570 0.091 0.000 2.676 193 I HA -0.205 3.966 4.170 0.002 0.000 0.259 193 I C 1.543 177.698 176.117 0.065 0.000 1.194 193 I CA 0.751 62.103 61.300 0.087 0.000 1.473 193 I CB -0.222 37.843 38.000 0.108 0.000 1.096 193 I HN 0.401 nan 8.210 nan 0.000 0.443 194 N N 0.898 119.633 118.700 0.058 0.000 2.389 194 N HA 0.102 4.843 4.740 0.002 0.000 0.260 194 N C 0.288 175.820 175.510 0.036 0.000 1.191 194 N CA -0.260 52.816 53.050 0.044 0.000 0.885 194 N CB 0.481 38.992 38.487 0.041 0.000 1.162 194 N HN 0.226 nan 8.380 nan 0.000 0.512 195 R N 0.000 120.522 120.500 0.036 0.000 2.786 195 R HA 0.000 4.341 4.340 0.002 0.000 0.208 195 R CA 0.000 56.117 56.100 0.028 0.000 0.921 195 R CB 0.000 30.317 30.300 0.028 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535