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 1t38_1_A DATA FIRST_RESID 6 DATA SEQUENCE EMKRTTLDSP LGKLELSGCE QGLHEIKLLG XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE PEPLMQCTAW LNAYFHQPEA IEEFPVPALH HPVFQQESFT RQVLWKLLKV DATA SEQUENCE VKFGEVISYQ QLAALAGNPK AARAVGGAMR GNPVPILIPS HRVVCSSGAV DATA SEQUENCE GNYSGGLAVK EWLLAHEGHR L 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.585 176.600 -0.025 0.000 1.382 6 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 6 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 7 M N 4.546 124.122 119.600 -0.040 0.000 2.284 7 M HA 0.109 4.590 4.480 0.002 0.000 0.351 7 M C -1.174 175.111 176.300 -0.026 0.000 1.443 7 M CA 0.696 55.962 55.300 -0.058 0.000 1.031 7 M CB 0.196 32.724 32.600 -0.120 0.000 1.893 7 M HN 0.252 nan 8.290 nan 0.000 0.456 8 K N 5.814 126.211 120.400 -0.005 0.000 2.371 8 K HA 0.593 4.914 4.320 0.002 0.000 0.251 8 K C -1.146 175.471 176.600 0.028 0.000 0.934 8 K CA -0.666 55.628 56.287 0.011 0.000 0.798 8 K CB 2.368 34.877 32.500 0.014 0.000 1.204 8 K HN 0.777 nan 8.250 nan 0.000 0.427 9 R N 0.211 120.730 120.500 0.031 0.000 2.803 9 R HA 0.605 4.946 4.340 0.002 0.000 0.276 9 R C -0.498 175.828 176.300 0.043 0.000 0.978 9 R CA -0.872 55.255 56.100 0.044 0.000 0.939 9 R CB 2.161 32.486 30.300 0.042 0.000 1.179 9 R HN 0.561 nan 8.270 nan 0.000 0.472 10 T N 0.585 115.171 114.554 0.052 0.000 2.982 10 T HA 0.309 4.660 4.350 0.002 0.000 0.321 10 T C -0.734 174.000 174.700 0.057 0.000 1.229 10 T CA -0.536 61.594 62.100 0.051 0.000 1.044 10 T CB 1.587 70.487 68.868 0.054 0.000 1.184 10 T HN 0.724 nan 8.240 nan 0.000 0.477 11 T N 1.913 116.497 114.554 0.050 0.000 2.944 11 T HA 0.841 5.192 4.350 0.002 0.000 0.284 11 T C -0.466 174.270 174.700 0.059 0.000 1.010 11 T CA -0.814 61.317 62.100 0.052 0.000 1.025 11 T CB 1.300 70.191 68.868 0.038 0.000 1.079 11 T HN 1.047 nan 8.240 nan 0.000 0.516 12 L N -0.946 120.317 121.223 0.066 0.000 2.641 12 L HA 0.558 4.899 4.340 0.002 0.000 0.261 12 L C -1.497 175.415 176.870 0.070 0.000 0.926 12 L CA -0.790 54.097 54.840 0.078 0.000 0.917 12 L CB 1.767 43.893 42.059 0.112 0.000 1.361 12 L HN 0.555 nan 8.230 nan 0.000 0.417 13 D N 2.683 123.112 120.400 0.049 0.000 2.399 13 D HA 0.571 5.212 4.640 0.002 0.000 0.241 13 D C 0.039 176.357 176.300 0.030 0.000 1.133 13 D CA 0.831 54.841 54.000 0.018 0.000 0.890 13 D CB 1.569 42.369 40.800 0.000 0.000 1.201 13 D HN 0.888 nan 8.370 nan 0.000 0.432 14 S N -0.019 115.638 115.700 -0.073 0.000 2.611 14 S HA 0.392 4.863 4.470 0.002 0.000 0.268 14 S C -2.595 171.747 174.600 -0.430 0.000 1.156 14 S CA -1.001 57.055 58.200 -0.240 0.000 0.817 14 S CB 1.737 64.767 63.200 -0.284 0.000 1.122 14 S HN -0.009 nan 8.310 nan 0.000 0.466 15 P HA 0.065 nan 4.420 nan 0.000 0.221 15 P C 0.919 177.733 177.300 -0.810 0.000 1.145 15 P CA 0.671 63.322 63.100 -0.749 0.000 0.795 15 P CB 0.024 31.103 31.700 -1.035 0.000 0.775 16 L N -2.478 118.281 121.223 -0.774 0.000 2.509 16 L HA 0.336 4.677 4.340 0.002 0.000 0.222 16 L C 1.284 177.975 176.870 -0.298 0.000 1.123 16 L CA 0.835 55.358 54.840 -0.527 0.000 0.856 16 L CB -1.112 40.722 42.059 -0.376 0.000 0.985 16 L HN 0.031 nan 8.230 nan 0.000 0.456 17 G N -0.670 107.975 108.800 -0.259 0.000 2.479 17 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 17 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 17 G C -0.572 174.277 174.900 -0.085 0.000 1.295 17 G CA -1.030 43.982 45.100 -0.146 0.000 0.922 17 G HN -0.009 nan 8.290 nan 0.000 0.582 18 K N 0.274 120.647 120.400 -0.045 0.000 2.366 18 K HA 0.096 4.417 4.320 0.002 0.000 0.272 18 K C 0.476 177.086 176.600 0.016 0.000 1.151 18 K CA 0.358 56.640 56.287 -0.008 0.000 1.173 18 K CB -0.072 32.428 32.500 -0.001 0.000 0.853 18 K HN 0.354 nan 8.250 nan 0.000 0.473 19 L N 3.379 124.629 121.223 0.046 0.000 2.265 19 L HA 0.166 4.507 4.340 0.002 0.000 0.288 19 L C 0.478 177.394 176.870 0.078 0.000 1.058 19 L CA -0.211 54.676 54.840 0.078 0.000 0.809 19 L CB 0.864 43.005 42.059 0.137 0.000 1.179 19 L HN 0.603 nan 8.230 nan 0.000 0.429 20 E N 4.628 124.870 120.200 0.070 0.000 2.113 20 E HA 0.377 4.728 4.350 0.002 0.000 0.273 20 E C -1.458 175.191 176.600 0.081 0.000 0.924 20 E CA -0.854 55.587 56.400 0.069 0.000 0.764 20 E CB 1.002 30.736 29.700 0.057 0.000 1.104 20 E HN 0.388 nan 8.360 nan 0.000 0.406 21 L N 4.225 125.500 121.223 0.085 0.000 2.264 21 L HA 0.282 4.623 4.340 0.002 0.000 0.287 21 L C 0.123 177.053 176.870 0.099 0.000 1.039 21 L CA -0.472 54.425 54.840 0.094 0.000 0.829 21 L CB 1.192 43.307 42.059 0.093 0.000 1.211 21 L HN 0.393 nan 8.230 nan 0.000 0.427 22 S N 1.278 117.054 115.700 0.126 0.000 2.554 22 S HA 0.968 5.439 4.470 0.002 0.000 0.278 22 S C 0.123 174.830 174.600 0.178 0.000 1.242 22 S CA -0.179 58.104 58.200 0.138 0.000 1.051 22 S CB 1.760 65.062 63.200 0.170 0.000 0.986 22 S HN 0.984 nan 8.310 nan 0.000 0.502 23 G N 0.196 109.072 108.800 0.125 0.000 2.361 23 G HA2 0.447 4.408 3.960 0.002 0.000 0.299 23 G HA3 0.447 4.408 3.960 0.002 0.000 0.299 23 G C -0.565 174.371 174.900 0.060 0.000 1.544 23 G CA -0.293 44.892 45.100 0.140 0.000 0.860 23 G HN 1.574 nan 8.290 nan 0.000 0.610 24 C N -0.620 118.701 119.300 0.035 0.000 2.564 24 C HA 0.769 5.230 4.460 0.002 0.000 0.381 24 C C 1.585 176.540 174.990 -0.058 0.000 1.297 24 C CA -0.527 58.475 59.018 -0.026 0.000 1.846 24 C CB 1.114 28.820 27.740 -0.056 0.000 2.198 24 C HN 0.922 nan 8.230 nan 0.000 0.507 25 E N -0.011 120.149 120.200 -0.067 0.000 2.273 25 E HA -0.238 4.113 4.350 0.002 0.000 0.198 25 E C 2.043 178.583 176.600 -0.101 0.000 1.002 25 E CA 1.685 58.047 56.400 -0.064 0.000 0.828 25 E CB -0.099 29.570 29.700 -0.052 0.000 0.747 25 E HN 0.670 nan 8.360 nan 0.000 0.491 26 Q N -0.425 119.252 119.800 -0.205 0.000 2.269 26 Q HA 0.106 4.446 4.340 0.002 0.000 0.201 26 Q C 0.938 176.831 176.000 -0.179 0.000 0.946 26 Q CA 0.739 56.369 55.803 -0.288 0.000 0.877 26 Q CB 0.770 29.115 28.738 -0.655 0.000 0.963 26 Q HN 0.185 nan 8.270 nan 0.000 0.472 27 G N 0.378 109.116 108.800 -0.103 0.000 2.320 27 G HA2 0.210 4.171 3.960 0.002 0.000 0.297 27 G HA3 0.210 4.171 3.960 0.002 0.000 0.297 27 G C -2.222 172.746 174.900 0.114 0.000 1.344 27 G CA -1.082 44.038 45.100 0.034 0.000 0.851 27 G HN 0.016 nan 8.290 nan 0.000 0.567 28 L N 1.285 122.563 121.223 0.090 0.000 2.360 28 L HA 0.430 4.771 4.340 0.002 0.000 0.276 28 L C 1.546 178.560 176.870 0.240 0.000 1.121 28 L CA -0.087 54.827 54.840 0.123 0.000 0.845 28 L CB 0.433 42.514 42.059 0.037 0.000 1.143 28 L HN 0.813 nan 8.230 nan 0.000 0.452 29 H N 4.006 123.188 119.070 0.186 0.000 2.344 29 H HA 0.174 4.732 4.556 0.002 0.000 0.307 29 H C -0.225 175.256 175.328 0.254 0.000 1.057 29 H CA 0.997 57.201 56.048 0.259 0.000 1.373 29 H CB 0.765 30.655 29.762 0.213 0.000 1.421 29 H HN 0.754 nan 8.280 nan 0.000 0.532 30 E N 0.337 120.658 120.200 0.201 0.000 2.481 30 E HA 0.204 4.555 4.350 0.002 0.000 0.301 30 E C -1.563 175.091 176.600 0.091 0.000 0.948 30 E CA -0.342 56.109 56.400 0.085 0.000 0.804 30 E CB 1.584 31.333 29.700 0.082 0.000 1.265 30 E HN 0.195 nan 8.360 nan 0.000 0.406 31 I N 4.476 125.076 120.570 0.050 0.000 2.301 31 I HA 0.272 4.443 4.170 0.002 0.000 0.292 31 I C 0.118 176.268 176.117 0.055 0.000 1.046 31 I CA -0.205 61.131 61.300 0.059 0.000 1.282 31 I CB 0.858 38.888 38.000 0.049 0.000 1.409 31 I HN 0.299 nan 8.210 nan 0.000 0.484 32 K N 6.985 127.424 120.400 0.065 0.000 2.259 32 K HA 0.584 4.905 4.320 0.002 0.000 0.249 32 K C -1.320 175.316 176.600 0.059 0.000 0.942 32 K CA -0.769 55.552 56.287 0.056 0.000 0.816 32 K CB 1.563 34.096 32.500 0.055 0.000 1.155 32 K HN 0.379 nan 8.250 nan 0.000 0.428 33 L N 6.018 127.272 121.223 0.052 0.000 2.287 33 L HA 0.307 4.648 4.340 0.002 0.000 0.287 33 L C 0.801 177.687 176.870 0.027 0.000 1.022 33 L CA -0.193 54.673 54.840 0.043 0.000 0.814 33 L CB 0.660 42.748 42.059 0.048 0.000 1.217 33 L HN 0.822 nan 8.230 nan 0.000 0.420 34 L N 2.086 123.320 121.223 0.018 0.000 2.269 34 L HA 0.300 4.641 4.340 0.002 0.000 0.200 34 L C 1.341 178.209 176.870 -0.004 0.000 1.069 34 L CA 0.862 55.708 54.840 0.010 0.000 0.804 34 L CB -0.061 42.005 42.059 0.013 0.000 0.987 34 L HN 0.953 nan 8.230 nan 0.000 0.468 57 E N -0.104 120.105 120.200 0.014 0.000 2.106 57 E HA -0.074 4.277 4.350 0.002 0.000 0.192 57 E C -0.989 175.628 176.600 0.027 0.000 0.984 57 E CA 1.456 57.867 56.400 0.020 0.000 0.806 57 E CB -0.653 29.053 29.700 0.010 0.000 0.750 57 E HN 0.269 nan 8.360 nan 0.000 0.458 58 P HA -0.122 nan 4.420 nan 0.000 0.215 58 P C 1.157 178.484 177.300 0.045 0.000 1.157 58 P CA 0.836 63.950 63.100 0.024 0.000 0.859 58 P CB 0.067 31.778 31.700 0.018 0.000 0.786 59 L N -1.638 119.615 121.223 0.051 0.000 2.083 59 L HA -0.110 4.231 4.340 0.002 0.000 0.209 59 L C 2.517 179.435 176.870 0.080 0.000 1.083 59 L CA 1.907 56.786 54.840 0.066 0.000 0.752 59 L CB -1.291 40.804 42.059 0.060 0.000 0.899 59 L HN -0.040 nan 8.230 nan 0.000 0.433 60 M N -1.678 117.965 119.600 0.072 0.000 2.296 60 M HA -0.217 4.264 4.480 0.002 0.000 0.265 60 M C 2.167 178.536 176.300 0.116 0.000 1.064 60 M CA 1.477 56.827 55.300 0.084 0.000 1.109 60 M CB -0.251 32.388 32.600 0.065 0.000 1.396 60 M HN 0.359 nan 8.290 nan 0.000 0.430 61 Q N -1.184 118.685 119.800 0.114 0.000 2.123 61 Q HA -0.117 4.224 4.340 0.002 0.000 0.196 61 Q C 2.325 178.451 176.000 0.208 0.000 0.958 61 Q CA 1.108 57.006 55.803 0.159 0.000 0.841 61 Q CB -0.092 28.715 28.738 0.115 0.000 0.915 61 Q HN 0.567 nan 8.270 nan 0.000 0.455 62 C N 0.676 120.064 119.300 0.147 0.000 2.462 62 C HA -0.110 4.351 4.460 0.002 0.000 0.278 62 C C 2.528 177.641 174.990 0.204 0.000 1.253 62 C CA 1.388 60.500 59.018 0.157 0.000 1.713 62 C CB -0.809 26.980 27.740 0.081 0.000 2.049 62 C HN 0.484 nan 8.230 nan 0.000 0.477 63 T N 0.392 115.043 114.554 0.162 0.000 3.139 63 T HA 0.024 4.375 4.350 0.002 0.000 0.267 63 T C 1.394 176.196 174.700 0.169 0.000 1.164 63 T CA 1.155 63.349 62.100 0.157 0.000 1.075 63 T CB -0.231 68.712 68.868 0.125 0.000 0.904 63 T HN 0.720 nan 8.240 nan 0.000 0.540 64 A N -0.909 122.033 122.820 0.205 0.000 2.070 64 A HA 0.271 4.592 4.320 0.002 0.000 0.202 64 A C 1.745 179.372 177.584 0.073 0.000 1.277 64 A CA -0.229 51.941 52.037 0.220 0.000 0.872 64 A CB -0.686 18.520 19.000 0.342 0.000 0.933 64 A HN 0.585 nan 8.150 nan 0.000 0.475 65 W N 1.146 122.428 121.300 -0.031 0.000 2.355 65 W HA -0.116 4.545 4.660 0.001 0.000 0.309 65 W C 1.606 177.980 176.519 -0.241 0.000 1.206 65 W CA 2.116 59.350 57.345 -0.186 0.000 1.284 65 W CB -0.118 29.314 29.460 -0.046 0.000 1.145 65 W HN 0.228 nan 8.180 nan 0.000 0.502 66 L N 0.235 121.558 121.223 0.166 0.000 1.988 66 L HA -0.229 4.112 4.340 0.002 0.000 0.207 66 L C 2.186 178.979 176.870 -0.129 0.000 1.071 66 L CA 1.931 56.746 54.840 -0.041 0.000 0.744 66 L CB -1.317 40.827 42.059 0.141 0.000 0.893 66 L HN -0.029 nan 8.230 nan 0.000 0.433 67 N N -0.551 118.196 118.700 0.079 0.000 2.322 67 N HA -0.200 4.541 4.740 0.002 0.000 0.189 67 N C 1.512 177.065 175.510 0.073 0.000 1.012 67 N CA 1.182 54.365 53.050 0.222 0.000 0.880 67 N CB 0.059 38.653 38.487 0.178 0.000 0.967 67 N HN 0.386 nan 8.380 nan 0.000 0.439 68 A N -0.633 122.001 122.820 -0.310 0.000 1.862 68 A HA -0.059 4.262 4.320 0.002 0.000 0.211 68 A C 1.930 179.228 177.584 -0.476 0.000 1.220 68 A CA 0.697 52.383 52.037 -0.584 0.000 0.616 68 A CB -1.159 16.902 19.000 -1.566 0.000 0.878 68 A HN 0.452 nan 8.150 nan 0.000 0.453 69 Y N 0.065 119.879 120.300 -0.810 0.000 2.139 69 Y HA -0.323 4.228 4.550 0.002 0.000 0.282 69 Y C 1.884 177.650 175.900 -0.222 0.000 1.179 69 Y CA 2.228 59.921 58.100 -0.679 0.000 1.161 69 Y CB -0.483 37.317 38.460 -1.101 0.000 0.970 69 Y HN 0.315 nan 8.280 nan 0.000 0.511 70 F N -1.575 118.219 119.950 -0.260 0.000 2.147 70 F HA -0.139 4.389 4.527 0.001 0.000 0.291 70 F C 2.150 177.679 175.800 -0.450 0.000 1.093 70 F CA 1.119 58.846 58.000 -0.456 0.000 1.263 70 F CB -0.292 38.308 39.000 -0.667 0.000 1.036 70 F HN 0.099 nan 8.300 nan 0.000 0.481 71 H N -0.914 118.257 119.070 0.169 0.000 2.551 71 H HA 0.194 4.751 4.556 0.001 0.000 0.271 71 H C 0.164 175.504 175.328 0.019 0.000 0.984 71 H CA 0.475 56.578 56.048 0.092 0.000 1.164 71 H CB 0.456 30.268 29.762 0.084 0.000 1.437 71 H HN 0.356 nan 8.280 nan 0.000 0.550 72 Q N 0.732 120.540 119.800 0.013 0.000 3.400 72 Q HA 0.086 4.427 4.340 0.002 0.000 0.232 72 Q C -2.304 173.587 176.000 -0.182 0.000 0.696 72 Q CA -0.904 54.871 55.803 -0.047 0.000 0.961 72 Q CB 1.053 29.793 28.738 0.003 0.000 1.545 72 Q HN 0.077 nan 8.270 nan 0.000 0.371 73 P HA -0.181 nan 4.420 nan 0.000 0.220 73 P C 0.620 177.572 177.300 -0.579 0.000 1.148 73 P CA 0.961 63.777 63.100 -0.473 0.000 0.803 73 P CB 0.413 31.842 31.700 -0.452 0.000 0.782 74 E N 0.765 120.744 120.200 -0.368 0.000 2.147 74 E HA -0.147 4.204 4.350 0.002 0.000 0.199 74 E C 1.147 177.613 176.600 -0.224 0.000 1.005 74 E CA 1.401 57.628 56.400 -0.287 0.000 0.810 74 E CB -0.533 29.071 29.700 -0.160 0.000 0.736 74 E HN 0.296 nan 8.360 nan 0.000 0.460 75 A N 0.534 123.266 122.820 -0.148 0.000 2.978 75 A HA 0.365 4.686 4.320 0.002 0.000 0.341 75 A C 0.518 178.131 177.584 0.049 0.000 1.105 75 A CA -0.409 51.610 52.037 -0.029 0.000 0.819 75 A CB 0.136 19.166 19.000 0.050 0.000 1.080 75 A HN 0.069 nan 8.150 nan 0.000 0.476 76 I N -0.221 120.306 120.570 -0.071 0.000 3.783 76 I HA 0.154 4.325 4.170 0.002 0.000 0.310 76 I C 1.347 177.559 176.117 0.159 0.000 1.274 76 I CA 0.855 62.102 61.300 -0.088 0.000 1.294 76 I CB 0.196 38.045 38.000 -0.251 0.000 1.051 76 I HN 0.478 nan 8.210 nan 0.000 0.435 77 E N 0.383 120.669 120.200 0.142 0.000 2.216 77 E HA -0.196 4.155 4.350 0.002 0.000 0.192 77 E C 1.740 178.438 176.600 0.164 0.000 0.988 77 E CA 0.559 57.052 56.400 0.155 0.000 0.834 77 E CB -0.124 29.623 29.700 0.079 0.000 0.772 77 E HN 0.623 nan 8.360 nan 0.000 0.479 78 E N -0.242 120.054 120.200 0.161 0.000 2.268 78 E HA -0.096 4.255 4.350 0.002 0.000 0.195 78 E C -0.285 176.273 176.600 -0.070 0.000 0.995 78 E CA 0.187 56.588 56.400 0.001 0.000 0.836 78 E CB 0.146 29.775 29.700 -0.118 0.000 0.763 78 E HN -0.030 nan 8.360 nan 0.000 0.491 79 F N 1.550 121.539 119.950 0.065 0.000 2.379 79 F HA 0.317 4.845 4.527 0.002 0.000 0.332 79 F C -1.827 174.094 175.800 0.202 0.000 1.096 79 F CA -2.942 55.137 58.000 0.132 0.000 1.105 79 F CB 0.592 39.680 39.000 0.146 0.000 1.189 79 F HN -0.084 nan 8.300 nan 0.000 0.515 80 P HA 0.155 nan 4.420 nan 0.000 0.282 80 P C -0.830 176.571 177.300 0.169 0.000 1.262 80 P CA -0.147 63.068 63.100 0.191 0.000 0.773 80 P CB 1.239 33.007 31.700 0.113 0.000 0.879 81 V N 6.782 126.725 119.914 0.048 0.000 2.439 81 V HA 0.114 4.235 4.120 0.002 0.000 0.271 81 V C -1.130 174.892 176.094 -0.120 0.000 1.040 81 V CA -1.158 61.064 62.300 -0.129 0.000 1.002 81 V CB 0.010 31.723 31.823 -0.183 0.000 1.000 81 V HN 0.627 nan 8.190 nan 0.000 0.477 82 P HA 0.146 nan 4.420 nan 0.000 0.270 82 P C -0.339 176.883 177.300 -0.130 0.000 1.227 82 P CA -0.236 62.807 63.100 -0.094 0.000 0.788 82 P CB 0.735 32.390 31.700 -0.074 0.000 0.926 83 A N 2.346 125.113 122.820 -0.088 0.000 2.409 83 A HA 0.381 4.702 4.320 0.002 0.000 0.262 83 A C 0.312 177.826 177.584 -0.116 0.000 1.113 83 A CA -0.507 51.474 52.037 -0.093 0.000 0.790 83 A CB -0.495 18.481 19.000 -0.039 0.000 1.046 83 A HN 0.492 nan 8.150 nan 0.000 0.496 84 L N 2.464 123.546 121.223 -0.235 0.000 2.264 84 L HA 0.293 4.634 4.340 0.002 0.000 0.289 84 L C 0.973 177.787 176.870 -0.094 0.000 1.044 84 L CA -0.406 54.197 54.840 -0.396 0.000 0.807 84 L CB 1.013 42.310 42.059 -1.270 0.000 1.192 84 L HN 1.014 nan 8.230 nan 0.000 0.425 85 H N 1.824 120.926 119.070 0.053 0.000 2.516 85 H HA 0.054 4.611 4.556 0.001 0.000 0.284 85 H C 0.892 176.433 175.328 0.354 0.000 0.999 85 H CA 0.181 56.347 56.048 0.196 0.000 1.303 85 H CB 0.303 30.172 29.762 0.178 0.000 1.452 85 H HN 0.531 nan 8.280 nan 0.000 0.530 86 H N 2.885 122.113 119.070 0.263 0.000 3.190 86 H HA -0.074 4.483 4.556 0.001 0.000 0.308 86 H C -1.468 173.835 175.328 -0.043 0.000 0.972 86 H CA 0.175 56.230 56.048 0.011 0.000 1.349 86 H CB 0.901 30.635 29.762 -0.047 0.000 1.267 86 H HN 0.316 nan 8.280 nan 0.000 0.584 87 P HA -0.123 nan 4.420 nan 0.000 0.231 87 P C 1.265 178.434 177.300 -0.218 0.000 1.154 87 P CA 0.484 63.370 63.100 -0.357 0.000 0.762 87 P CB 0.153 31.609 31.700 -0.407 0.000 0.790 88 V N -1.716 118.110 119.914 -0.146 0.000 2.725 88 V HA -0.049 4.072 4.120 0.002 0.000 0.247 88 V C 1.905 177.732 176.094 -0.446 0.000 1.058 88 V CA 1.258 63.366 62.300 -0.320 0.000 1.080 88 V CB -0.992 30.529 31.823 -0.503 0.000 0.713 88 V HN -0.011 nan 8.190 nan 0.000 0.465 89 F N -0.253 119.667 119.950 -0.051 0.000 2.789 89 F HA 0.075 4.603 4.527 0.001 0.000 0.300 89 F C 2.247 177.967 175.800 -0.133 0.000 1.132 89 F CA 0.350 58.281 58.000 -0.116 0.000 1.404 89 F CB -0.202 38.829 39.000 0.051 0.000 1.114 89 F HN 0.155 nan 8.300 nan 0.000 0.584 90 Q N 0.300 120.115 119.800 0.025 0.000 2.084 90 Q HA 0.008 4.349 4.340 0.002 0.000 0.194 90 Q C 0.464 176.427 176.000 -0.061 0.000 0.969 90 Q CA 0.553 56.352 55.803 -0.007 0.000 0.829 90 Q CB -0.120 28.603 28.738 -0.026 0.000 0.904 90 Q HN 0.378 nan 8.270 nan 0.000 0.464 91 Q N 1.753 121.500 119.800 -0.089 0.000 2.296 91 Q HA 0.107 4.448 4.340 0.002 0.000 0.262 91 Q C -0.723 175.203 176.000 -0.123 0.000 0.981 91 Q CA -0.241 55.508 55.803 -0.090 0.000 0.905 91 Q CB 0.822 29.509 28.738 -0.084 0.000 1.186 91 Q HN 0.016 nan 8.270 nan 0.000 0.399 92 E N 2.111 122.245 120.200 -0.109 0.000 2.344 92 E HA 0.161 4.511 4.350 0.002 0.000 0.270 92 E C -0.917 175.626 176.600 -0.095 0.000 1.021 92 E CA 0.139 56.461 56.400 -0.129 0.000 0.887 92 E CB 0.566 30.209 29.700 -0.094 0.000 0.997 92 E HN 0.638 nan 8.360 nan 0.000 0.429 93 S N 3.246 118.883 115.700 -0.106 0.000 2.724 93 S HA 0.274 4.745 4.470 0.002 0.000 0.278 93 S C 0.248 174.854 174.600 0.009 0.000 1.190 93 S CA -0.512 57.667 58.200 -0.035 0.000 0.860 93 S CB -0.142 63.034 63.200 -0.040 0.000 1.206 93 S HN 0.512 nan 8.310 nan 0.000 0.507 94 F N 1.431 121.331 119.950 -0.082 0.000 2.118 94 F HA 0.054 4.581 4.527 0.001 0.000 0.293 94 F C 2.553 178.309 175.800 -0.073 0.000 1.102 94 F CA 2.197 60.160 58.000 -0.060 0.000 1.247 94 F CB -0.793 38.181 39.000 -0.043 0.000 1.017 94 F HN 0.659 nan 8.300 nan 0.000 0.475 95 T N 1.076 115.614 114.554 -0.027 0.000 2.592 95 T HA -0.335 4.016 4.350 0.002 0.000 0.267 95 T C 2.064 176.608 174.700 -0.261 0.000 1.060 95 T CA 2.156 64.160 62.100 -0.159 0.000 1.167 95 T CB -0.482 68.328 68.868 -0.096 0.000 0.863 95 T HN 0.256 nan 8.240 nan 0.000 0.431 96 R N 0.305 120.643 120.500 -0.270 0.000 2.083 96 R HA -0.166 4.175 4.340 0.002 0.000 0.237 96 R C 2.636 178.716 176.300 -0.367 0.000 1.137 96 R CA 1.769 57.637 56.100 -0.387 0.000 0.951 96 R CB -0.258 29.762 30.300 -0.467 0.000 0.851 96 R HN 0.247 nan 8.270 nan 0.000 0.434 97 Q N 0.151 119.781 119.800 -0.285 0.000 2.061 97 Q HA -0.120 4.221 4.340 0.002 0.000 0.204 97 Q C 1.934 177.849 176.000 -0.143 0.000 0.984 97 Q CA 1.925 57.629 55.803 -0.166 0.000 0.846 97 Q CB -0.314 28.344 28.738 -0.133 0.000 0.902 97 Q HN 0.215 nan 8.270 nan 0.000 0.421 98 V N 0.055 119.760 119.914 -0.348 0.000 2.214 98 V HA -0.298 3.823 4.120 0.002 0.000 0.245 98 V C 2.208 178.245 176.094 -0.096 0.000 1.047 98 V CA 1.882 63.988 62.300 -0.323 0.000 0.998 98 V CB -0.777 30.732 31.823 -0.524 0.000 0.633 98 V HN 0.335 nan 8.190 nan 0.000 0.446 99 L N -1.505 119.680 121.223 -0.064 0.000 2.103 99 L HA -0.243 4.098 4.340 0.002 0.000 0.215 99 L C 2.112 179.126 176.870 0.241 0.000 1.080 99 L CA 2.194 57.078 54.840 0.074 0.000 0.764 99 L CB -0.936 41.177 42.059 0.091 0.000 0.890 99 L HN 0.433 nan 8.230 nan 0.000 0.435 100 W N -0.157 121.134 121.300 -0.015 0.000 2.413 100 W HA -0.099 4.562 4.660 0.001 0.000 0.315 100 W C 2.671 179.169 176.519 -0.034 0.000 1.186 100 W CA 0.774 58.116 57.345 -0.005 0.000 1.326 100 W CB -0.921 28.544 29.460 0.007 0.000 1.153 100 W HN -0.052 nan 8.180 nan 0.000 0.489 101 K N 0.557 121.077 120.400 0.200 0.000 2.442 101 K HA -0.147 4.174 4.320 0.002 0.000 0.199 101 K C 1.917 178.536 176.600 0.032 0.000 1.044 101 K CA 0.994 57.329 56.287 0.081 0.000 0.941 101 K CB -0.616 31.906 32.500 0.036 0.000 0.759 101 K HN 0.267 nan 8.250 nan 0.000 0.472 102 L N -1.036 120.206 121.223 0.031 0.000 2.189 102 L HA 0.067 4.408 4.340 0.002 0.000 0.199 102 L C 1.819 178.688 176.870 -0.001 0.000 1.074 102 L CA 0.518 55.358 54.840 -0.001 0.000 0.783 102 L CB -0.413 41.636 42.059 -0.016 0.000 0.955 102 L HN 0.116 nan 8.230 nan 0.000 0.460 103 L N 0.770 121.999 121.223 0.010 0.000 2.081 103 L HA -0.226 4.115 4.340 0.002 0.000 0.212 103 L C 2.414 179.263 176.870 -0.036 0.000 1.080 103 L CA 2.135 56.961 54.840 -0.024 0.000 0.754 103 L CB -0.802 41.229 42.059 -0.048 0.000 0.893 103 L HN 0.345 nan 8.230 nan 0.000 0.433 104 K N -0.575 119.801 120.400 -0.041 0.000 1.975 104 K HA -0.060 4.260 4.320 0.002 0.000 0.210 104 K C 1.866 178.458 176.600 -0.012 0.000 1.041 104 K CA 2.319 58.578 56.287 -0.046 0.000 0.942 104 K CB -0.950 31.514 32.500 -0.061 0.000 0.729 104 K HN 0.175 nan 8.250 nan 0.000 0.439 105 V N 1.234 121.146 119.914 -0.003 0.000 2.219 105 V HA -0.172 3.949 4.120 0.002 0.000 0.248 105 V C 1.035 177.137 176.094 0.012 0.000 1.053 105 V CA 1.687 63.990 62.300 0.005 0.000 1.009 105 V CB -0.870 30.956 31.823 0.004 0.000 0.636 105 V HN 0.297 nan 8.190 nan 0.000 0.445 106 V N 0.174 120.091 119.914 0.006 0.000 2.455 106 V HA 0.371 4.492 4.120 0.002 0.000 0.273 106 V C -0.162 175.956 176.094 0.041 0.000 1.045 106 V CA -0.456 61.850 62.300 0.010 0.000 0.976 106 V CB -0.124 31.683 31.823 -0.026 0.000 0.993 106 V HN 0.400 nan 8.190 nan 0.000 0.475 107 K N 3.038 123.485 120.400 0.078 0.000 2.350 107 K HA 0.527 4.848 4.320 0.002 0.000 0.241 107 K C -0.500 176.226 176.600 0.210 0.000 0.994 107 K CA -1.150 55.229 56.287 0.153 0.000 0.839 107 K CB 1.992 34.584 32.500 0.153 0.000 1.244 107 K HN 0.508 nan 8.250 nan 0.000 0.443 108 F N 1.686 121.716 119.950 0.133 0.000 2.200 108 F HA -0.208 4.319 4.527 0.001 0.000 0.438 108 F C 1.274 177.120 175.800 0.076 0.000 0.892 108 F CA 2.428 60.514 58.000 0.144 0.000 1.037 108 F CB -0.393 38.678 39.000 0.119 0.000 0.823 108 F HN 0.895 nan 8.300 nan 0.000 0.507 109 G N 3.134 111.956 108.800 0.035 0.000 2.234 109 G HA2 -0.261 3.700 3.960 0.002 0.000 0.235 109 G HA3 -0.261 3.700 3.960 0.002 0.000 0.235 109 G C 0.319 175.301 174.900 0.137 0.000 0.997 109 G CA 0.142 45.271 45.100 0.048 0.000 0.623 109 G HN 0.621 nan 8.290 nan 0.000 0.514 110 E N -0.260 120.017 120.200 0.129 0.000 2.312 110 E HA 0.615 4.966 4.350 0.002 0.000 0.259 110 E C 0.125 176.767 176.600 0.069 0.000 1.122 110 E CA -0.043 56.417 56.400 0.102 0.000 0.922 110 E CB 2.120 31.857 29.700 0.062 0.000 1.109 110 E HN 0.963 nan 8.360 nan 0.000 0.442 111 V N -1.079 118.847 119.914 0.021 0.000 3.000 111 V HA 0.628 4.748 4.120 0.002 0.000 0.300 111 V C -0.965 175.093 176.094 -0.060 0.000 1.251 111 V CA -0.991 61.273 62.300 -0.059 0.000 0.972 111 V CB 1.603 33.363 31.823 -0.105 0.000 1.065 111 V HN 0.704 nan 8.190 nan 0.000 0.431 112 I N 3.154 123.663 120.570 -0.102 0.000 2.569 112 I HA 0.718 4.889 4.170 0.002 0.000 0.290 112 I C 0.333 176.364 176.117 -0.143 0.000 1.088 112 I CA -0.232 61.015 61.300 -0.089 0.000 1.047 112 I CB 2.375 40.335 38.000 -0.067 0.000 1.237 112 I HN 1.099 nan 8.210 nan 0.000 0.421 113 S N 4.950 120.595 115.700 -0.092 0.000 2.579 113 S HA 0.151 4.622 4.470 0.002 0.000 0.275 113 S C 0.839 175.398 174.600 -0.067 0.000 1.345 113 S CA -0.149 57.998 58.200 -0.087 0.000 1.031 113 S CB 0.588 63.796 63.200 0.013 0.000 0.892 113 S HN 0.659 nan 8.310 nan 0.000 0.529 114 Y N 0.823 121.138 120.300 0.025 0.000 2.139 114 Y HA -0.237 4.314 4.550 0.001 0.000 0.282 114 Y C 2.919 178.849 175.900 0.049 0.000 1.179 114 Y CA 2.141 60.263 58.100 0.037 0.000 1.161 114 Y CB -0.551 37.932 38.460 0.038 0.000 0.970 114 Y HN 0.818 nan 8.280 nan 0.000 0.511 115 Q N 0.156 120.072 119.800 0.194 0.000 2.079 115 Q HA -0.236 4.105 4.340 0.002 0.000 0.200 115 Q C 2.064 178.118 176.000 0.091 0.000 0.974 115 Q CA 1.439 57.318 55.803 0.128 0.000 0.840 115 Q CB -0.138 28.659 28.738 0.097 0.000 0.898 115 Q HN 0.569 nan 8.270 nan 0.000 0.430 116 Q N -0.167 119.670 119.800 0.062 0.000 2.291 116 Q HA -0.153 4.188 4.340 0.002 0.000 0.206 116 Q C 1.785 177.806 176.000 0.036 0.000 0.976 116 Q CA 0.877 56.703 55.803 0.038 0.000 0.875 116 Q CB 0.124 28.870 28.738 0.013 0.000 0.927 116 Q HN 0.293 nan 8.270 nan 0.000 0.450 117 L N -0.779 120.469 121.223 0.042 0.000 2.416 117 L HA 0.182 4.523 4.340 0.002 0.000 0.216 117 L C 1.801 178.714 176.870 0.072 0.000 1.098 117 L CA 0.861 55.719 54.840 0.030 0.000 0.840 117 L CB -0.188 41.870 42.059 -0.002 0.000 0.981 117 L HN 0.020 nan 8.230 nan 0.000 0.462 118 A N -0.207 122.696 122.820 0.139 0.000 1.872 118 A HA -0.008 4.313 4.320 0.002 0.000 0.214 118 A C 2.439 180.128 177.584 0.176 0.000 1.187 118 A CA 1.407 53.583 52.037 0.232 0.000 0.614 118 A CB -1.053 18.075 19.000 0.213 0.000 0.826 118 A HN 0.447 nan 8.150 nan 0.000 0.442 119 A N -0.193 122.694 122.820 0.112 0.000 1.948 119 A HA -0.123 4.198 4.320 0.002 0.000 0.220 119 A C 2.192 179.821 177.584 0.074 0.000 1.177 119 A CA 1.662 53.749 52.037 0.084 0.000 0.636 119 A CB -0.622 18.413 19.000 0.060 0.000 0.815 119 A HN 0.489 nan 8.150 nan 0.000 0.449 120 L N -1.210 120.049 121.223 0.059 0.000 2.005 120 L HA -0.157 4.184 4.340 0.002 0.000 0.207 120 L C 3.095 179.990 176.870 0.041 0.000 1.072 120 L CA 1.174 56.038 54.840 0.041 0.000 0.744 120 L CB -0.585 41.486 42.059 0.021 0.000 0.895 120 L HN 0.436 nan 8.230 nan 0.000 0.433 121 A N -1.180 121.653 122.820 0.022 0.000 2.015 121 A HA 0.165 4.486 4.320 0.002 0.000 0.219 121 A C 1.649 179.295 177.584 0.104 0.000 1.163 121 A CA 1.698 53.724 52.037 -0.017 0.000 0.646 121 A CB -0.287 18.539 19.000 -0.290 0.000 0.806 121 A HN 0.588 nan 8.150 nan 0.000 0.448 122 G N -1.077 107.826 108.800 0.172 0.000 2.010 122 G HA2 -0.056 3.905 3.960 0.002 0.000 0.088 122 G HA3 -0.056 3.905 3.960 0.002 0.000 0.088 122 G C -0.447 174.546 174.900 0.156 0.000 1.216 122 G CA 0.003 45.204 45.100 0.169 0.000 1.074 122 G HN 0.277 nan 8.290 nan 0.000 0.300 123 N N 3.240 122.045 118.700 0.175 0.000 2.406 123 N HA 0.365 5.106 4.740 0.002 0.000 0.274 123 N C -1.617 173.947 175.510 0.091 0.000 1.249 123 N CA -1.464 51.628 53.050 0.069 0.000 0.951 123 N CB 1.520 39.973 38.487 -0.057 0.000 1.241 123 N HN 0.015 nan 8.380 nan 0.000 0.485 124 P HA -0.044 nan 4.420 nan 0.000 0.231 124 P C 0.343 177.674 177.300 0.052 0.000 1.158 124 P CA 1.117 64.259 63.100 0.071 0.000 0.763 124 P CB 0.350 32.081 31.700 0.052 0.000 0.805 125 K N -0.571 119.842 120.400 0.022 0.000 2.242 125 K HA 0.205 4.526 4.320 0.002 0.000 0.200 125 K C 1.547 178.139 176.600 -0.013 0.000 1.050 125 K CA 0.455 56.743 56.287 0.001 0.000 0.981 125 K CB -0.105 32.382 32.500 -0.021 0.000 0.795 125 K HN -0.045 nan 8.250 nan 0.000 0.477 126 A N 1.468 124.264 122.820 -0.040 0.000 2.305 126 A HA 0.204 4.525 4.320 0.002 0.000 0.236 126 A C 1.679 179.292 177.584 0.048 0.000 1.392 126 A CA 0.522 52.497 52.037 -0.104 0.000 1.205 126 A CB -0.846 17.910 19.000 -0.406 0.000 0.881 126 A HN 0.304 nan 8.150 nan 0.000 0.558 127 A N 0.442 123.311 122.820 0.081 0.000 1.902 127 A HA -0.156 4.164 4.320 0.002 0.000 0.217 127 A C 2.187 179.826 177.584 0.091 0.000 1.181 127 A CA 1.515 53.639 52.037 0.145 0.000 0.623 127 A CB -0.413 18.663 19.000 0.128 0.000 0.818 127 A HN 0.618 nan 8.150 nan 0.000 0.443 128 R N -0.392 120.107 120.500 -0.001 0.000 2.096 128 R HA -0.169 4.172 4.340 0.002 0.000 0.240 128 R C 2.207 178.493 176.300 -0.024 0.000 1.139 128 R CA 1.555 57.619 56.100 -0.060 0.000 0.952 128 R CB -0.411 29.848 30.300 -0.069 0.000 0.854 128 R HN 0.457 nan 8.270 nan 0.000 0.436 129 A N -0.033 122.788 122.820 0.002 0.000 2.125 129 A HA -0.056 4.265 4.320 0.002 0.000 0.219 129 A C 2.077 179.778 177.584 0.194 0.000 1.156 129 A CA 1.156 53.216 52.037 0.039 0.000 0.671 129 A CB -0.156 18.796 19.000 -0.080 0.000 0.794 129 A HN 0.237 nan 8.150 nan 0.000 0.459 130 V N -0.273 119.801 119.914 0.266 0.000 2.548 130 V HA -0.134 3.987 4.120 0.002 0.000 0.249 130 V C 2.750 178.963 176.094 0.198 0.000 1.055 130 V CA 1.470 63.944 62.300 0.290 0.000 1.065 130 V CB -1.402 30.618 31.823 0.328 0.000 0.681 130 V HN 0.580 nan 8.190 nan 0.000 0.462 131 G N 0.935 109.798 108.800 0.105 0.000 2.545 131 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 131 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 131 G C 1.641 176.560 174.900 0.032 0.000 1.218 131 G CA 1.047 46.159 45.100 0.021 0.000 0.787 131 G HN 0.573 nan 8.290 nan 0.000 0.571 132 G N 0.787 109.595 108.800 0.014 0.000 2.448 132 G HA2 0.107 4.068 3.960 0.002 0.000 0.219 132 G HA3 0.107 4.068 3.960 0.002 0.000 0.219 132 G C 1.990 176.892 174.900 0.003 0.000 1.127 132 G CA 1.451 46.550 45.100 -0.001 0.000 0.766 132 G HN 0.702 nan 8.290 nan 0.000 0.552 133 A N 0.833 123.678 122.820 0.041 0.000 1.877 133 A HA -0.007 4.314 4.320 0.002 0.000 0.216 133 A C 2.430 179.998 177.584 -0.027 0.000 1.186 133 A CA 1.920 53.963 52.037 0.011 0.000 0.620 133 A CB -0.310 18.712 19.000 0.036 0.000 0.822 133 A HN 0.299 nan 8.150 nan 0.000 0.443 134 M N -1.078 118.528 119.600 0.010 0.000 2.200 134 M HA -0.054 4.427 4.480 0.002 0.000 0.265 134 M C 2.219 178.477 176.300 -0.069 0.000 1.066 134 M CA 1.673 56.966 55.300 -0.011 0.000 1.127 134 M CB -1.187 31.452 32.600 0.064 0.000 1.379 134 M HN 0.590 nan 8.290 nan 0.000 0.420 135 R N 0.345 120.812 120.500 -0.055 0.000 2.083 135 R HA -0.122 4.219 4.340 0.002 0.000 0.237 135 R C 2.151 178.390 176.300 -0.101 0.000 1.137 135 R CA 1.938 57.985 56.100 -0.088 0.000 0.951 135 R CB -0.578 29.687 30.300 -0.057 0.000 0.851 135 R HN 0.419 nan 8.270 nan 0.000 0.434 136 G N 0.624 109.371 108.800 -0.088 0.000 2.572 136 G HA2 -0.190 3.771 3.960 0.002 0.000 0.216 136 G HA3 -0.190 3.771 3.960 0.002 0.000 0.216 136 G C 0.366 175.165 174.900 -0.167 0.000 1.133 136 G CA -0.249 44.783 45.100 -0.113 0.000 0.791 136 G HN 0.364 nan 8.290 nan 0.000 0.538 137 N N 1.613 120.222 118.700 -0.151 0.000 2.315 137 N HA -0.023 4.718 4.740 0.002 0.000 0.270 137 N C -1.393 174.007 175.510 -0.183 0.000 1.329 137 N CA -0.477 52.477 53.050 -0.161 0.000 0.860 137 N CB 1.438 39.870 38.487 -0.092 0.000 1.095 137 N HN 0.115 nan 8.380 nan 0.000 0.487 138 P HA 0.034 nan 4.420 nan 0.000 0.257 138 P C -0.095 177.136 177.300 -0.115 0.000 1.281 138 P CA 0.343 63.272 63.100 -0.285 0.000 0.826 138 P CB 0.143 31.426 31.700 -0.695 0.000 1.237 139 V N -2.630 117.258 119.914 -0.044 0.000 2.570 139 V HA 0.379 4.500 4.120 0.002 0.000 0.271 139 V C -2.914 173.175 176.094 -0.008 0.000 1.005 139 V CA -2.540 59.758 62.300 -0.004 0.000 1.111 139 V CB 0.923 32.764 31.823 0.030 0.000 1.259 139 V HN -0.106 nan 8.190 nan 0.000 0.571 140 P HA 0.451 nan 4.420 nan 0.000 0.272 140 P C 1.060 178.405 177.300 0.076 0.000 1.223 140 P CA 0.532 63.679 63.100 0.078 0.000 0.784 140 P CB 2.346 34.112 31.700 0.111 0.000 0.923 141 I N -2.079 118.572 120.570 0.135 0.000 4.743 141 I HA -0.394 3.777 4.170 0.002 0.000 0.042 141 I C 1.781 177.879 176.117 -0.031 0.000 0.630 141 I CA 1.102 62.429 61.300 0.045 0.000 0.687 141 I CB -1.755 36.220 38.000 -0.041 0.000 0.647 141 I HN 0.262 nan 8.210 nan 0.000 0.154 142 L N 2.018 123.108 121.223 -0.220 0.000 1.944 142 L HA 0.019 4.360 4.340 0.002 0.000 0.218 142 L C 1.186 177.839 176.870 -0.362 0.000 1.075 142 L CA 2.274 56.725 54.840 -0.648 0.000 0.767 142 L CB -0.250 41.482 42.059 -0.544 0.000 0.890 142 L HN 0.276 nan 8.230 nan 0.000 0.434 143 I N 2.637 123.105 120.570 -0.169 0.000 2.278 143 I HA 0.134 4.305 4.170 0.002 0.000 0.296 143 I C -1.925 174.188 176.117 -0.006 0.000 1.121 143 I CA -1.694 59.565 61.300 -0.069 0.000 1.267 143 I CB 0.513 38.516 38.000 0.004 0.000 1.447 143 I HN 0.191 nan 8.210 nan 0.000 0.509 144 P HA 0.001 nan 4.420 nan 0.000 0.257 144 P C 0.190 177.449 177.300 -0.069 0.000 1.227 144 P CA 0.342 63.411 63.100 -0.053 0.000 0.981 144 P CB 0.620 32.209 31.700 -0.185 0.000 1.044 145 S N 2.161 117.922 115.700 0.101 0.000 2.486 145 S HA -0.052 4.419 4.470 0.002 0.000 0.220 145 S C 1.669 176.374 174.600 0.175 0.000 1.011 145 S CA 0.120 58.380 58.200 0.100 0.000 0.921 145 S CB -0.600 62.667 63.200 0.111 0.000 0.785 145 S HN 0.664 nan 8.310 nan 0.000 0.517 146 H N 1.348 120.544 119.070 0.209 0.000 2.524 146 H HA 0.189 4.746 4.556 0.002 0.000 0.282 146 H C 1.372 176.712 175.328 0.020 0.000 1.016 146 H CA 0.659 56.799 56.048 0.153 0.000 1.270 146 H CB -0.254 29.544 29.762 0.060 0.000 1.394 146 H HN 0.280 nan 8.280 nan 0.000 0.568 147 R N 0.955 121.206 120.500 -0.416 0.000 2.310 147 R HA 0.173 4.514 4.340 0.002 0.000 0.202 147 R C 0.068 176.233 176.300 -0.226 0.000 0.933 147 R CA 0.012 55.919 56.100 -0.320 0.000 1.054 147 R CB 0.639 30.736 30.300 -0.338 0.000 0.985 147 R HN 0.042 nan 8.270 nan 0.000 0.489 148 V N 2.521 122.300 119.914 -0.224 0.000 2.406 148 V HA 0.227 4.348 4.120 0.002 0.000 0.272 148 V C 0.311 176.137 176.094 -0.446 0.000 1.043 148 V CA -0.567 61.510 62.300 -0.373 0.000 0.915 148 V CB 1.013 32.582 31.823 -0.423 0.000 0.988 148 V HN -0.026 nan 8.190 nan 0.000 0.466 149 V N 2.575 122.222 119.914 -0.445 0.000 3.141 149 V HA 0.642 4.763 4.120 0.002 0.000 0.312 149 V C 0.096 176.136 176.094 -0.090 0.000 1.157 149 V CA -0.952 61.215 62.300 -0.220 0.000 1.041 149 V CB 1.704 33.462 31.823 -0.107 0.000 1.071 149 V HN 0.769 nan 8.190 nan 0.000 0.441 150 C N 1.475 120.888 119.300 0.188 0.000 2.679 150 C HA 0.233 4.694 4.460 0.002 0.000 0.417 150 C C 2.381 177.456 174.990 0.142 0.000 1.302 150 C CA 0.822 60.004 59.018 0.273 0.000 1.973 150 C CB 0.495 28.348 27.740 0.188 0.000 2.715 150 C HN 1.082 nan 8.230 nan 0.000 0.628 151 S N 1.467 117.257 115.700 0.150 0.000 2.399 151 S HA -0.141 4.330 4.470 0.002 0.000 0.231 151 S C 1.946 176.580 174.600 0.057 0.000 1.022 151 S CA 1.663 59.915 58.200 0.087 0.000 0.983 151 S CB -0.236 63.015 63.200 0.086 0.000 0.803 151 S HN 1.000 nan 8.310 nan 0.000 0.480 152 S N 0.470 116.205 115.700 0.057 0.000 2.595 152 S HA 0.234 4.705 4.470 0.002 0.000 0.235 152 S C 1.572 176.192 174.600 0.033 0.000 0.974 152 S CA 0.817 59.041 58.200 0.040 0.000 0.942 152 S CB -0.458 62.765 63.200 0.039 0.000 0.766 152 S HN 0.741 nan 8.310 nan 0.000 0.536 153 G N 0.771 109.590 108.800 0.032 0.000 2.268 153 G HA2 -0.179 3.782 3.960 0.002 0.000 0.240 153 G HA3 -0.179 3.782 3.960 0.002 0.000 0.240 153 G C 0.358 175.268 174.900 0.017 0.000 1.010 153 G CA -0.100 45.011 45.100 0.018 0.000 0.618 153 G HN 1.454 nan 8.290 nan 0.000 0.516 154 A N 0.434 123.274 122.820 0.033 0.000 2.540 154 A HA 0.556 4.877 4.320 0.002 0.000 0.239 154 A C 1.777 179.387 177.584 0.043 0.000 1.061 154 A CA 0.778 52.838 52.037 0.038 0.000 0.758 154 A CB 0.590 19.620 19.000 0.051 0.000 0.991 154 A HN 1.109 nan 8.150 nan 0.000 0.502 155 V N 3.033 122.964 119.914 0.029 0.000 2.380 155 V HA 0.018 4.139 4.120 0.002 0.000 0.251 155 V C 1.668 177.810 176.094 0.080 0.000 1.063 155 V CA 1.956 64.269 62.300 0.023 0.000 1.055 155 V CB -2.109 29.721 31.823 0.013 0.000 0.657 155 V HN 2.140 nan 8.190 nan 0.000 0.455 156 G N -0.171 108.699 108.800 0.116 0.000 2.781 156 G HA2 -0.206 3.755 3.960 0.002 0.000 0.683 156 G HA3 -0.206 3.755 3.960 0.002 0.000 0.683 156 G C -0.403 174.604 174.900 0.178 0.000 1.390 156 G CA -0.095 45.116 45.100 0.186 0.000 0.850 156 G HN 0.378 nan 8.290 nan 0.000 0.557 157 N N -1.021 117.790 118.700 0.185 0.000 2.366 157 N HA 0.664 5.405 4.740 0.002 0.000 0.277 157 N C -0.796 174.882 175.510 0.280 0.000 1.275 157 N CA 0.126 53.282 53.050 0.178 0.000 0.964 157 N CB 0.972 39.525 38.487 0.110 0.000 1.167 157 N HN 0.867 nan 8.380 nan 0.000 0.568 158 Y N -0.295 120.052 120.300 0.079 0.000 2.376 158 Y HA 0.118 4.669 4.550 0.002 0.000 0.321 158 Y C 1.010 176.945 175.900 0.059 0.000 1.189 158 Y CA -0.379 57.770 58.100 0.082 0.000 1.069 158 Y CB 0.821 39.334 38.460 0.088 0.000 1.292 158 Y HN 0.598 nan 8.280 nan 0.000 0.430 159 S N 3.304 118.762 115.700 -0.404 0.000 2.434 159 S HA -0.251 4.220 4.470 0.002 0.000 0.240 159 S C 1.783 176.323 174.600 -0.100 0.000 1.052 159 S CA 2.440 60.474 58.200 -0.277 0.000 1.198 159 S CB -1.023 61.963 63.200 -0.356 0.000 1.124 159 S HN 1.179 nan 8.310 nan 0.000 0.426 160 G N 0.105 108.852 108.800 -0.088 0.000 3.229 160 G HA2 0.399 4.360 3.960 0.002 0.000 0.214 160 G HA3 0.399 4.360 3.960 0.002 0.000 0.214 160 G C 0.670 175.716 174.900 0.243 0.000 1.256 160 G CA 0.417 45.607 45.100 0.150 0.000 1.042 160 G HN 1.388 nan 8.290 nan 0.000 0.497 161 G N -0.591 108.359 108.800 0.251 0.000 3.439 161 G HA2 -0.020 3.941 3.960 0.002 0.000 0.684 161 G HA3 -0.020 3.941 3.960 0.002 0.000 0.684 161 G C 0.469 175.503 174.900 0.224 0.000 1.005 161 G CA -0.104 45.112 45.100 0.193 0.000 0.837 161 G HN 1.025 nan 8.290 nan 0.000 0.470 162 L N 2.213 123.550 121.223 0.191 0.000 2.198 162 L HA -0.131 4.210 4.340 0.002 0.000 0.218 162 L C 2.814 179.703 176.870 0.031 0.000 1.084 162 L CA 3.615 58.530 54.840 0.125 0.000 0.779 162 L CB -0.632 41.489 42.059 0.103 0.000 0.890 162 L HN 1.738 nan 8.230 nan 0.000 0.439 163 A N -0.997 121.843 122.820 0.032 0.000 1.883 163 A HA -0.180 4.141 4.320 0.002 0.000 0.217 163 A C 2.214 179.795 177.584 -0.004 0.000 1.186 163 A CA 2.461 54.511 52.037 0.021 0.000 0.624 163 A CB -1.224 17.786 19.000 0.018 0.000 0.822 163 A HN 0.382 nan 8.150 nan 0.000 0.444 164 V N 0.402 120.271 119.914 -0.075 0.000 2.219 164 V HA -0.357 3.764 4.120 0.002 0.000 0.248 164 V C 2.499 178.436 176.094 -0.262 0.000 1.053 164 V CA 2.539 64.743 62.300 -0.160 0.000 1.009 164 V CB -0.921 30.768 31.823 -0.223 0.000 0.636 164 V HN 0.693 nan 8.190 nan 0.000 0.445 165 K N -0.271 119.744 120.400 -0.642 0.000 2.144 165 K HA -0.291 4.030 4.320 0.002 0.000 0.209 165 K C 2.130 178.657 176.600 -0.121 0.000 1.047 165 K CA 2.290 58.274 56.287 -0.504 0.000 0.927 165 K CB -0.145 32.116 32.500 -0.398 0.000 0.716 165 K HN 0.657 nan 8.250 nan 0.000 0.454 166 E N -0.852 119.318 120.200 -0.050 0.000 2.028 166 E HA -0.201 4.150 4.350 0.002 0.000 0.190 166 E C 1.727 178.371 176.600 0.073 0.000 0.984 166 E CA 1.203 57.614 56.400 0.018 0.000 0.800 166 E CB -0.307 29.412 29.700 0.032 0.000 0.758 166 E HN 0.462 nan 8.360 nan 0.000 0.448 167 W N 2.032 123.290 121.300 -0.070 0.000 2.325 167 W HA -0.203 4.458 4.660 0.003 0.000 0.299 167 W C 1.741 178.256 176.519 -0.007 0.000 1.215 167 W CA 1.327 58.647 57.345 -0.042 0.000 1.244 167 W CB -0.082 29.335 29.460 -0.072 0.000 1.140 167 W HN -0.020 nan 8.180 nan 0.000 0.523 168 L N -0.094 121.314 121.223 0.308 0.000 1.976 168 L HA -0.272 4.069 4.340 0.002 0.000 0.209 168 L C 2.545 179.467 176.870 0.087 0.000 1.071 168 L CA 1.582 56.545 54.840 0.206 0.000 0.746 168 L CB -1.331 40.683 42.059 -0.075 0.000 0.890 168 L HN 0.040 nan 8.230 nan 0.000 0.432 169 L N -0.186 121.097 121.223 0.100 0.000 2.043 169 L HA -0.251 4.090 4.340 0.002 0.000 0.212 169 L C 2.880 179.786 176.870 0.061 0.000 1.075 169 L CA 1.307 56.200 54.840 0.088 0.000 0.752 169 L CB -0.874 41.148 42.059 -0.062 0.000 0.891 169 L HN 0.290 nan 8.230 nan 0.000 0.432 170 A N -0.527 122.259 122.820 -0.057 0.000 1.902 170 A HA -0.299 4.022 4.320 0.002 0.000 0.217 170 A C 2.135 179.580 177.584 -0.232 0.000 1.181 170 A CA 1.981 53.940 52.037 -0.130 0.000 0.623 170 A CB -0.839 18.038 19.000 -0.205 0.000 0.818 170 A HN 0.536 nan 8.150 nan 0.000 0.443 171 H N 0.598 119.366 119.070 -0.503 0.000 2.352 171 H HA -0.058 4.499 4.556 0.002 0.000 0.299 171 H C 0.997 176.150 175.328 -0.291 0.000 1.097 171 H CA 1.836 57.541 56.048 -0.572 0.000 1.311 171 H CB -0.153 29.144 29.762 -0.775 0.000 1.377 171 H HN 0.573 nan 8.280 nan 0.000 0.504 172 E N -0.153 119.845 120.200 -0.337 0.000 2.330 172 E HA 0.121 4.472 4.350 0.002 0.000 0.210 172 E C 0.768 177.229 176.600 -0.231 0.000 1.256 172 E CA 0.285 56.417 56.400 -0.447 0.000 1.346 172 E CB -0.280 29.111 29.700 -0.515 0.000 1.308 172 E HN 0.730 nan 8.360 nan 0.000 0.441 173 G N 1.905 110.581 108.800 -0.206 0.000 2.166 173 G HA2 -0.287 3.674 3.960 0.002 0.000 0.260 173 G HA3 -0.287 3.674 3.960 0.002 0.000 0.260 173 G C 0.082 174.846 174.900 -0.227 0.000 0.986 173 G CA 0.065 45.050 45.100 -0.192 0.000 0.683 173 G HN 0.500 nan 8.290 nan 0.000 0.527 174 H N -0.116 118.897 119.070 -0.095 0.000 2.582 174 H HA 0.338 4.895 4.556 0.002 0.000 0.345 174 H C 0.985 176.276 175.328 -0.061 0.000 1.104 174 H CA -0.062 55.947 56.048 -0.066 0.000 1.390 174 H CB 0.961 30.688 29.762 -0.058 0.000 1.461 174 H HN 0.431 nan 8.280 nan 0.000 0.551 175 R N 3.399 123.946 120.500 0.079 0.000 2.340 175 R HA 0.414 4.755 4.340 0.002 0.000 0.300 175 R C -0.968 175.355 176.300 0.038 0.000 1.069 175 R CA -0.163 55.957 56.100 0.033 0.000 0.984 175 R CB 0.202 30.513 30.300 0.019 0.000 1.003 175 R HN 0.503 nan 8.270 nan 0.000 0.459 176 L N 0.000 121.233 121.223 0.016 0.000 2.949 176 L HA 0.000 4.341 4.340 0.002 0.000 0.249 176 L CA 0.000 54.848 54.840 0.013 0.000 0.813 176 L CB 0.000 42.064 42.059 0.009 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502