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 1h1t_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKRAIYPGTF DPITNGHIDI VTRATQMFDH VILAIAASPS KKPMFTLEER DATA SEQUENCE VALAQQATAH LGNVEVVGFS DLMANFARNQ HATVLIRGLR AVADFEYEMQ DATA SEQUENCE LAHMNRHLMP ELESVFLMPS KEWSFISSSL VKEVARHQGD VTHFLPENVH DATA SEQUENCE QALMAKLA 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.019 176.000 0.032 0.000 1.003 2 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 2 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 3 K N 2.344 122.786 120.400 0.069 0.000 2.395 3 K HA 0.222 4.542 4.320 0.000 0.000 0.283 3 K C -0.917 175.725 176.600 0.070 0.000 1.068 3 K CA 0.480 56.815 56.287 0.081 0.000 1.039 3 K CB 0.475 33.095 32.500 0.201 0.000 0.924 3 K HN 0.172 nan 8.250 nan 0.000 0.468 4 R N 2.262 122.764 120.500 0.003 0.000 2.295 4 R HA 0.585 4.925 4.340 0.000 0.000 0.324 4 R C -0.761 175.471 176.300 -0.113 0.000 0.968 4 R CA -0.677 55.431 56.100 0.013 0.000 0.837 4 R CB 1.808 32.128 30.300 0.034 0.000 1.133 4 R HN 0.600 nan 8.270 nan 0.000 0.450 5 A N 3.651 126.385 122.820 -0.143 0.000 2.337 5 A HA 0.671 4.992 4.320 0.000 0.000 0.331 5 A C -0.899 176.611 177.584 -0.122 0.000 1.137 5 A CA -0.783 51.102 52.037 -0.254 0.000 0.807 5 A CB 1.149 19.881 19.000 -0.447 0.000 1.250 5 A HN 0.777 nan 8.150 nan 0.000 0.468 6 I N 0.640 121.149 120.570 -0.103 0.000 2.465 6 I HA 0.538 4.708 4.170 0.000 0.000 0.291 6 I C -1.861 174.314 176.117 0.098 0.000 1.014 6 I CA -0.746 60.547 61.300 -0.012 0.000 1.093 6 I CB 1.675 39.640 38.000 -0.058 0.000 1.267 6 I HN 0.690 nan 8.210 nan 0.000 0.431 7 Y N 10.174 130.484 120.300 0.017 0.000 2.805 7 Y HA 0.603 5.153 4.550 0.000 0.000 0.339 7 Y C -2.781 173.260 175.900 0.235 0.000 1.012 7 Y CA -3.283 54.876 58.100 0.099 0.000 1.262 7 Y CB 0.628 39.155 38.460 0.112 0.000 1.100 7 Y HN 0.322 nan 8.280 nan 0.000 0.559 8 P HA 0.699 nan 4.420 nan 0.000 0.284 8 P C -0.329 176.985 177.300 0.023 0.000 1.258 8 P CA -0.053 63.154 63.100 0.180 0.000 0.824 8 P CB 2.901 34.674 31.700 0.123 0.000 1.038 9 G N -0.148 108.710 108.800 0.097 0.000 2.320 9 G HA2 0.323 4.284 3.960 0.000 0.000 0.296 9 G HA3 0.323 4.284 3.960 0.000 0.000 0.296 9 G C 0.359 175.117 174.900 -0.237 0.000 1.306 9 G CA 0.059 44.908 45.100 -0.419 0.000 0.836 9 G HN 0.457 nan 8.290 nan 0.000 0.517 10 T N -2.716 111.609 114.554 -0.382 0.000 3.044 10 T HA 0.223 4.573 4.350 0.000 0.000 0.255 10 T C 1.141 175.806 174.700 -0.058 0.000 1.073 10 T CA 1.044 63.052 62.100 -0.155 0.000 1.125 10 T CB -0.301 68.493 68.868 -0.123 0.000 0.908 10 T HN 1.278 nan 8.240 nan 0.000 0.480 11 F N 2.114 121.920 119.950 -0.241 0.000 2.738 11 F HA -0.127 4.400 4.527 0.000 0.000 0.232 11 F C 0.093 175.809 175.800 -0.140 0.000 1.025 11 F CA 0.336 58.154 58.000 -0.303 0.000 0.895 11 F CB -1.980 36.800 39.000 -0.366 0.000 0.839 11 F HN 0.318 nan 8.300 nan 0.000 0.850 12 D N 1.694 122.124 120.400 0.050 0.000 2.456 12 D HA 0.324 4.964 4.640 0.000 0.000 0.287 12 D C -2.330 174.069 176.300 0.164 0.000 1.186 12 D CA -1.813 52.254 54.000 0.112 0.000 0.916 12 D CB 1.113 41.983 40.800 0.117 0.000 1.029 12 D HN 0.068 nan 8.370 nan 0.000 0.498 13 P HA 0.358 nan 4.420 nan 0.000 0.289 13 P C -0.043 177.293 177.300 0.060 0.000 1.300 13 P CA -0.905 62.118 63.100 -0.128 0.000 0.828 13 P CB 1.566 32.973 31.700 -0.489 0.000 1.235 14 I N 0.691 121.290 120.570 0.047 0.000 2.588 14 I HA 0.149 4.319 4.170 0.000 0.000 0.283 14 I C 0.373 176.633 176.117 0.238 0.000 1.119 14 I CA 0.466 61.925 61.300 0.265 0.000 1.419 14 I CB 0.691 38.753 38.000 0.102 0.000 1.394 14 I HN 0.482 nan 8.210 nan 0.000 0.562 15 T N 2.517 117.299 114.554 0.380 0.000 2.883 15 T HA 0.343 4.693 4.350 0.000 0.000 0.284 15 T C 0.841 175.434 174.700 -0.179 0.000 1.041 15 T CA -0.822 61.268 62.100 -0.017 0.000 1.007 15 T CB 1.216 69.984 68.868 -0.167 0.000 1.220 15 T HN 0.577 nan 8.240 nan 0.000 0.552 16 N N 0.261 118.691 118.700 -0.451 0.000 2.289 16 N HA 0.009 4.749 4.740 0.000 0.000 0.184 16 N C 2.050 177.038 175.510 -0.870 0.000 1.016 16 N CA 1.465 54.032 53.050 -0.805 0.000 0.872 16 N CB -0.869 36.670 38.487 -1.579 0.000 0.973 16 N HN 0.858 nan 8.380 nan 0.000 0.433 17 G N -0.171 108.229 108.800 -0.666 0.000 2.402 17 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 17 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 17 G C 1.227 176.079 174.900 -0.080 0.000 1.162 17 G CA 0.675 45.598 45.100 -0.295 0.000 0.777 17 G HN 0.466 nan 8.290 nan 0.000 0.539 18 H N -0.194 118.918 119.070 0.070 0.000 2.389 18 H HA 0.055 4.611 4.556 0.000 0.000 0.299 18 H C 2.549 178.017 175.328 0.234 0.000 1.081 18 H CA 0.625 56.846 56.048 0.288 0.000 1.345 18 H CB 0.164 30.152 29.762 0.378 0.000 1.393 18 H HN 0.177 nan 8.280 nan 0.000 0.520 19 I N 1.088 121.769 120.570 0.185 0.000 2.286 19 I HA -0.249 3.921 4.170 0.000 0.000 0.248 19 I C 2.317 178.491 176.117 0.096 0.000 1.115 19 I CA 1.207 62.577 61.300 0.116 0.000 1.392 19 I CB -0.854 37.166 38.000 0.033 0.000 1.065 19 I HN 0.452 nan 8.210 nan 0.000 0.418 20 D N 1.358 121.792 120.400 0.058 0.000 2.084 20 D HA -0.203 4.437 4.640 0.000 0.000 0.194 20 D C 2.203 178.559 176.300 0.093 0.000 0.990 20 D CA 1.346 55.418 54.000 0.119 0.000 0.826 20 D CB 0.152 41.088 40.800 0.227 0.000 0.971 20 D HN 0.113 nan 8.370 nan 0.000 0.453 21 I N 1.153 121.774 120.570 0.084 0.000 2.179 21 I HA -0.183 3.987 4.170 0.000 0.000 0.242 21 I C 2.793 178.811 176.117 -0.165 0.000 1.088 21 I CA 0.579 61.856 61.300 -0.038 0.000 1.357 21 I CB -1.315 36.641 38.000 -0.072 0.000 1.051 21 I HN 0.026 nan 8.210 nan 0.000 0.409 22 V N 0.688 120.543 119.914 -0.099 0.000 2.515 22 V HA -0.252 3.868 4.120 0.000 0.000 0.250 22 V C 2.455 178.529 176.094 -0.035 0.000 1.058 22 V CA 2.304 64.554 62.300 -0.083 0.000 1.064 22 V CB -0.425 31.482 31.823 0.140 0.000 0.675 22 V HN 0.440 nan 8.190 nan 0.000 0.461 23 T N -0.084 114.471 114.554 0.003 0.000 2.777 23 T HA -0.150 4.200 4.350 0.000 0.000 0.266 23 T C 1.957 176.655 174.700 -0.004 0.000 1.040 23 T CA 1.651 63.755 62.100 0.007 0.000 1.141 23 T CB -0.212 68.689 68.868 0.055 0.000 0.868 23 T HN 0.488 nan 8.240 nan 0.000 0.444 24 R N 0.997 121.494 120.500 -0.005 0.000 2.096 24 R HA 0.068 4.408 4.340 0.000 0.000 0.235 24 R C 2.788 179.067 176.300 -0.035 0.000 1.127 24 R CA 1.200 57.291 56.100 -0.015 0.000 0.968 24 R CB -0.416 29.882 30.300 -0.004 0.000 0.861 24 R HN 0.339 nan 8.270 nan 0.000 0.440 25 A N 0.864 123.667 122.820 -0.028 0.000 1.902 25 A HA -0.174 4.146 4.320 0.000 0.000 0.217 25 A C 2.246 179.867 177.584 0.062 0.000 1.181 25 A CA 2.007 54.075 52.037 0.050 0.000 0.623 25 A CB -0.987 18.026 19.000 0.021 0.000 0.818 25 A HN 0.500 nan 8.150 nan 0.000 0.443 26 T N -2.402 112.158 114.554 0.011 0.000 2.962 26 T HA -0.148 4.202 4.350 0.000 0.000 0.270 26 T C 1.653 176.339 174.700 -0.024 0.000 1.088 26 T CA 1.547 63.648 62.100 0.003 0.000 1.127 26 T CB -0.347 68.503 68.868 -0.029 0.000 0.883 26 T HN 0.608 nan 8.240 nan 0.000 0.493 27 Q N 0.486 120.254 119.800 -0.053 0.000 2.389 27 Q HA 0.216 4.556 4.340 0.000 0.000 0.204 27 Q C 2.174 178.085 176.000 -0.148 0.000 0.944 27 Q CA 1.008 56.766 55.803 -0.075 0.000 0.908 27 Q CB -0.160 28.543 28.738 -0.058 0.000 1.002 27 Q HN 0.847 nan 8.270 nan 0.000 0.493 28 M N -2.952 116.488 119.600 -0.267 0.000 2.338 28 M HA 0.324 4.804 4.480 0.000 0.000 0.276 28 M C -0.423 175.448 176.300 -0.716 0.000 1.057 28 M CA 0.220 55.205 55.300 -0.524 0.000 1.079 28 M CB 0.825 32.987 32.600 -0.730 0.000 1.547 28 M HN -0.205 nan 8.290 nan 0.000 0.549 29 F N 1.304 121.244 119.950 -0.018 0.000 2.546 29 F HA 0.420 4.947 4.527 0.000 0.000 0.320 29 F C 0.728 176.529 175.800 0.002 0.000 1.076 29 F CA -1.072 56.922 58.000 -0.010 0.000 0.928 29 F CB 1.256 40.245 39.000 -0.018 0.000 1.189 29 F HN -0.105 nan 8.300 nan 0.000 0.465 30 D N -0.304 120.228 120.400 0.219 0.000 2.104 30 D HA -0.182 4.459 4.640 0.000 0.000 0.194 30 D C 0.217 176.629 176.300 0.186 0.000 0.994 30 D CA 1.997 56.087 54.000 0.151 0.000 0.830 30 D CB -0.060 40.815 40.800 0.125 0.000 0.959 30 D HN 0.436 nan 8.370 nan 0.000 0.452 31 H N -1.024 118.091 119.070 0.075 0.000 2.759 31 H HA 0.457 5.013 4.556 0.000 0.000 0.354 31 H C -1.539 173.815 175.328 0.042 0.000 1.074 31 H CA -0.625 55.448 56.048 0.042 0.000 1.226 31 H CB 1.469 31.241 29.762 0.017 0.000 1.648 31 H HN -0.340 nan 8.280 nan 0.000 0.529 32 V N 7.078 126.745 119.914 -0.411 0.000 2.444 32 V HA 0.309 4.429 4.120 0.000 0.000 0.294 32 V C 0.002 175.898 176.094 -0.330 0.000 1.022 32 V CA -0.647 61.508 62.300 -0.242 0.000 0.850 32 V CB 1.379 33.151 31.823 -0.086 0.000 0.992 32 V HN 0.686 nan 8.190 nan 0.000 0.426 33 I N 5.610 126.090 120.570 -0.150 0.000 2.297 33 I HA 0.346 4.516 4.170 0.000 0.000 0.291 33 I C -0.120 176.011 176.117 0.025 0.000 1.033 33 I CA -0.273 60.996 61.300 -0.052 0.000 1.253 33 I CB 1.315 39.338 38.000 0.038 0.000 1.396 33 I HN 0.460 nan 8.210 nan 0.000 0.476 34 L N 7.377 128.587 121.223 -0.021 0.000 2.312 34 L HA 0.527 4.867 4.340 0.000 0.000 0.287 34 L C 0.340 177.155 176.870 -0.091 0.000 1.091 34 L CA -0.233 54.551 54.840 -0.093 0.000 0.846 34 L CB 0.404 42.317 42.059 -0.243 0.000 1.219 34 L HN 0.720 nan 8.230 nan 0.000 0.439 35 A N 7.089 129.943 122.820 0.057 0.000 2.260 35 A HA 0.582 4.902 4.320 0.000 0.000 0.308 35 A C -0.372 177.419 177.584 0.345 0.000 1.254 35 A CA -0.496 51.675 52.037 0.224 0.000 0.874 35 A CB 0.220 19.370 19.000 0.250 0.000 1.153 35 A HN 0.722 nan 8.150 nan 0.000 0.527 36 I N 2.816 123.491 120.570 0.174 0.000 2.312 36 I HA 0.359 4.529 4.170 0.000 0.000 0.290 36 I C 0.903 176.835 176.117 -0.310 0.000 1.008 36 I CA -0.376 60.961 61.300 0.061 0.000 1.226 36 I CB 1.586 39.556 38.000 -0.050 0.000 1.371 36 I HN 0.719 nan 8.210 nan 0.000 0.468 37 A N 4.832 127.370 122.820 -0.470 0.000 2.524 37 A HA 0.369 4.689 4.320 0.000 0.000 0.250 37 A C 1.288 178.553 177.584 -0.532 0.000 1.078 37 A CA 0.436 51.920 52.037 -0.921 0.000 0.761 37 A CB 0.425 19.124 19.000 -0.501 0.000 1.012 37 A HN 0.974 nan 8.150 nan 0.000 0.500 38 A N 2.591 125.070 122.820 -0.569 0.000 1.872 38 A HA 0.163 4.484 4.320 0.000 0.000 0.214 38 A C 1.230 178.692 177.584 -0.202 0.000 1.187 38 A CA 1.626 53.479 52.037 -0.308 0.000 0.614 38 A CB -0.096 18.744 19.000 -0.267 0.000 0.826 38 A HN 0.934 nan 8.150 nan 0.000 0.442 39 S N 1.446 117.026 115.700 -0.201 0.000 2.252 39 S HA 0.410 4.880 4.470 0.000 0.000 0.187 39 S C -2.649 171.886 174.600 -0.107 0.000 1.587 39 S CA -1.126 57.001 58.200 -0.123 0.000 1.215 39 S CB 0.897 64.041 63.200 -0.093 0.000 1.085 39 S HN 0.493 nan 8.310 nan 0.000 0.466 40 P HA 0.194 nan 4.420 nan 0.000 0.272 40 P C 1.104 178.377 177.300 -0.046 0.000 1.223 40 P CA -0.168 62.889 63.100 -0.072 0.000 0.784 40 P CB 1.029 32.689 31.700 -0.065 0.000 0.923 41 S N 1.893 117.574 115.700 -0.031 0.000 2.380 41 S HA -0.195 4.275 4.470 0.000 0.000 0.229 41 S C 0.767 175.354 174.600 -0.021 0.000 1.050 41 S CA 1.428 59.615 58.200 -0.020 0.000 1.100 41 S CB -0.434 62.759 63.200 -0.011 0.000 0.984 41 S HN 0.544 nan 8.310 nan 0.000 0.434 42 K N 1.550 121.937 120.400 -0.021 0.000 2.172 42 K HA 0.254 4.575 4.320 0.000 0.000 0.276 42 K C -0.290 176.297 176.600 -0.021 0.000 1.013 42 K CA -0.438 55.837 56.287 -0.019 0.000 0.913 42 K CB 0.966 33.456 32.500 -0.016 0.000 1.055 42 K HN 0.141 nan 8.250 nan 0.000 0.461 43 K N 4.869 125.256 120.400 -0.021 0.000 2.430 43 K HA 0.008 4.328 4.320 0.000 0.000 0.280 43 K C -1.927 174.661 176.600 -0.018 0.000 1.063 43 K CA -0.997 55.276 56.287 -0.024 0.000 1.071 43 K CB 0.225 32.709 32.500 -0.027 0.000 0.899 43 K HN 0.405 nan 8.250 nan 0.000 0.473 44 P HA -0.079 nan 4.420 nan 0.000 0.272 44 P C 0.480 177.781 177.300 0.002 0.000 1.230 44 P CA -0.178 62.931 63.100 0.016 0.000 0.788 44 P CB 0.735 32.455 31.700 0.033 0.000 0.949 45 M N 0.595 120.208 119.600 0.022 0.000 2.156 45 M HA 0.001 4.481 4.480 0.000 0.000 0.264 45 M C -0.144 175.998 176.300 -0.263 0.000 1.067 45 M CA 1.597 56.823 55.300 -0.123 0.000 1.131 45 M CB -0.045 32.485 32.600 -0.116 0.000 1.368 45 M HN 0.152 nan 8.290 nan 0.000 0.416 46 F N 0.874 120.818 119.950 -0.011 0.000 2.422 46 F HA 0.306 4.833 4.527 0.000 0.000 0.333 46 F C 0.923 176.710 175.800 -0.023 0.000 1.095 46 F CA -1.005 56.988 58.000 -0.012 0.000 1.038 46 F CB 1.075 40.073 39.000 -0.003 0.000 1.156 46 F HN 0.057 nan 8.300 nan 0.000 0.483 47 T N 0.185 114.820 114.554 0.135 0.000 2.802 47 T HA 0.102 4.452 4.350 0.000 0.000 0.305 47 T C 1.105 175.839 174.700 0.057 0.000 1.053 47 T CA -0.692 61.443 62.100 0.059 0.000 1.058 47 T CB 0.747 69.633 68.868 0.029 0.000 0.988 47 T HN 0.617 nan 8.240 nan 0.000 0.539 48 L N 0.564 121.790 121.223 0.005 0.000 2.043 48 L HA -0.048 4.292 4.340 0.000 0.000 0.212 48 L C 2.640 179.501 176.870 -0.016 0.000 1.075 48 L CA 2.104 56.929 54.840 -0.025 0.000 0.752 48 L CB -1.155 40.867 42.059 -0.063 0.000 0.891 48 L HN 0.977 nan 8.230 nan 0.000 0.432 49 E N -0.619 119.579 120.200 -0.004 0.000 2.058 49 E HA -0.263 4.087 4.350 0.000 0.000 0.194 49 E C 2.013 178.620 176.600 0.012 0.000 0.997 49 E CA 1.704 58.103 56.400 -0.001 0.000 0.801 49 E CB -0.073 29.629 29.700 0.004 0.000 0.746 49 E HN 0.677 nan 8.360 nan 0.000 0.450 50 E N -0.037 120.192 120.200 0.049 0.000 2.047 50 E HA -0.176 4.174 4.350 0.000 0.000 0.191 50 E C 2.290 178.896 176.600 0.010 0.000 0.987 50 E CA 0.820 57.267 56.400 0.079 0.000 0.799 50 E CB -0.059 29.776 29.700 0.224 0.000 0.752 50 E HN 0.167 nan 8.360 nan 0.000 0.449 51 R N 0.457 120.962 120.500 0.009 0.000 2.096 51 R HA -0.115 4.225 4.340 0.000 0.000 0.235 51 R C 2.425 178.670 176.300 -0.092 0.000 1.127 51 R CA 1.077 57.138 56.100 -0.064 0.000 0.968 51 R CB -0.312 29.980 30.300 -0.014 0.000 0.861 51 R HN 0.057 nan 8.270 nan 0.000 0.440 52 V N 0.812 120.684 119.914 -0.070 0.000 2.358 52 V HA -0.215 3.905 4.120 0.000 0.000 0.246 52 V C 2.410 178.460 176.094 -0.073 0.000 1.047 52 V CA 1.907 64.158 62.300 -0.083 0.000 1.035 52 V CB -0.603 31.184 31.823 -0.060 0.000 0.658 52 V HN 0.406 nan 8.190 nan 0.000 0.452 53 A N -0.082 122.708 122.820 -0.049 0.000 1.877 53 A HA -0.162 4.158 4.320 0.000 0.000 0.216 53 A C 2.204 179.757 177.584 -0.053 0.000 1.186 53 A CA 1.835 53.849 52.037 -0.038 0.000 0.620 53 A CB -0.566 18.424 19.000 -0.016 0.000 0.822 53 A HN 0.491 nan 8.150 nan 0.000 0.443 54 L N -0.815 120.361 121.223 -0.078 0.000 2.046 54 L HA -0.208 4.132 4.340 0.000 0.000 0.208 54 L C 3.107 179.920 176.870 -0.095 0.000 1.077 54 L CA 1.162 55.942 54.840 -0.100 0.000 0.747 54 L CB -0.641 41.309 42.059 -0.181 0.000 0.896 54 L HN 0.446 nan 8.230 nan 0.000 0.432 55 A N -0.581 122.164 122.820 -0.125 0.000 1.902 55 A HA -0.237 4.083 4.320 0.000 0.000 0.217 55 A C 2.240 179.760 177.584 -0.106 0.000 1.181 55 A CA 1.483 53.429 52.037 -0.151 0.000 0.623 55 A CB -0.445 18.396 19.000 -0.265 0.000 0.818 55 A HN 0.460 nan 8.150 nan 0.000 0.443 56 Q N -1.214 118.536 119.800 -0.084 0.000 2.050 56 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 56 Q C 2.375 178.363 176.000 -0.020 0.000 0.980 56 Q CA 1.718 57.490 55.803 -0.051 0.000 0.840 56 Q CB -0.178 28.537 28.738 -0.038 0.000 0.898 56 Q HN 0.618 nan 8.270 nan 0.000 0.424 57 Q N 0.041 119.831 119.800 -0.016 0.000 2.084 57 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 57 Q C 1.828 177.848 176.000 0.034 0.000 0.978 57 Q CA 1.648 57.456 55.803 0.007 0.000 0.844 57 Q CB -0.423 28.313 28.738 -0.003 0.000 0.898 57 Q HN 0.414 nan 8.270 nan 0.000 0.426 58 A N -0.235 122.596 122.820 0.020 0.000 2.121 58 A HA -0.081 4.239 4.320 0.000 0.000 0.218 58 A C 1.769 179.449 177.584 0.160 0.000 1.154 58 A CA 1.723 53.794 52.037 0.056 0.000 0.679 58 A CB -0.388 18.621 19.000 0.015 0.000 0.795 58 A HN 0.453 nan 8.150 nan 0.000 0.458 59 T N -4.687 109.917 114.554 0.084 0.000 3.084 59 T HA 0.535 4.885 4.350 0.000 0.000 0.270 59 T C 1.497 176.175 174.700 -0.037 0.000 1.008 59 T CA 0.710 62.809 62.100 -0.001 0.000 0.900 59 T CB 0.294 69.115 68.868 -0.078 0.000 1.084 59 T HN 0.404 nan 8.240 nan 0.000 0.538 60 A N 3.085 125.957 122.820 0.086 0.000 1.986 60 A HA -0.215 4.105 4.320 0.000 0.000 0.220 60 A C 2.230 179.855 177.584 0.068 0.000 1.171 60 A CA 1.835 53.909 52.037 0.062 0.000 0.640 60 A CB -1.061 17.983 19.000 0.074 0.000 0.811 60 A HN 0.888 nan 8.150 nan 0.000 0.451 61 H N -0.968 118.101 119.070 -0.001 0.000 2.546 61 H HA 0.168 4.724 4.556 0.000 0.000 0.277 61 H C 0.277 175.609 175.328 0.006 0.000 1.004 61 H CA 0.323 56.374 56.048 0.004 0.000 1.231 61 H CB -0.706 29.060 29.762 0.006 0.000 1.382 61 H HN 0.385 nan 8.280 nan 0.000 0.580 62 L N 2.153 123.092 121.223 -0.472 0.000 2.270 62 L HA 0.269 4.609 4.340 0.000 0.000 0.286 62 L C 1.653 178.436 176.870 -0.144 0.000 1.059 62 L CA -0.279 54.356 54.840 -0.342 0.000 0.839 62 L CB 1.495 43.309 42.059 -0.407 0.000 1.221 62 L HN 0.236 nan 8.230 nan 0.000 0.431 63 G N 3.470 112.226 108.800 -0.072 0.000 2.672 63 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 63 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 63 G C 0.914 175.815 174.900 0.003 0.000 1.238 63 G CA 1.122 46.210 45.100 -0.020 0.000 0.791 63 G HN 0.892 nan 8.290 nan 0.000 0.606 64 N N -0.233 118.470 118.700 0.004 0.000 2.413 64 N HA 0.182 4.923 4.740 0.000 0.000 0.207 64 N C -0.439 174.993 175.510 -0.130 0.000 1.206 64 N CA -0.394 52.680 53.050 0.040 0.000 0.832 64 N CB 0.405 38.925 38.487 0.056 0.000 1.037 64 N HN 0.183 nan 8.380 nan 0.000 0.467 65 V N 1.006 120.846 119.914 -0.124 0.000 2.394 65 V HA 0.210 4.330 4.120 0.000 0.000 0.282 65 V C -0.188 175.827 176.094 -0.132 0.000 1.031 65 V CA -0.658 61.537 62.300 -0.175 0.000 0.881 65 V CB 1.496 33.242 31.823 -0.128 0.000 0.982 65 V HN 0.306 nan 8.190 nan 0.000 0.451 66 E N 4.244 124.344 120.200 -0.167 0.000 2.185 66 E HA 0.488 4.838 4.350 0.000 0.000 0.261 66 E C -1.538 175.044 176.600 -0.030 0.000 0.879 66 E CA -0.531 55.852 56.400 -0.030 0.000 0.756 66 E CB 1.995 31.761 29.700 0.109 0.000 1.152 66 E HN 0.468 nan 8.360 nan 0.000 0.416 67 V N 5.147 125.040 119.914 -0.035 0.000 2.461 67 V HA 0.335 4.455 4.120 0.000 0.000 0.275 67 V C 0.078 176.167 176.094 -0.008 0.000 1.047 67 V CA -0.361 61.901 62.300 -0.064 0.000 0.955 67 V CB 0.901 32.661 31.823 -0.105 0.000 0.988 67 V HN 0.520 nan 8.190 nan 0.000 0.471 68 V N 2.271 122.195 119.914 0.016 0.000 2.932 68 V HA 0.975 5.095 4.120 0.000 0.000 0.307 68 V C 0.059 176.161 176.094 0.012 0.000 1.147 68 V CA -0.416 61.921 62.300 0.061 0.000 0.951 68 V CB 1.597 33.543 31.823 0.205 0.000 1.031 68 V HN 0.877 nan 8.190 nan 0.000 0.426 69 G N 2.827 111.601 108.800 -0.044 0.000 2.425 69 G HA2 0.797 4.757 3.960 0.000 0.000 0.302 69 G HA3 0.797 4.757 3.960 0.000 0.000 0.302 69 G C -1.066 173.702 174.900 -0.221 0.000 1.159 69 G CA -0.463 44.562 45.100 -0.126 0.000 0.865 69 G HN 1.751 nan 8.290 nan 0.000 0.515 70 F N 0.088 119.761 119.950 -0.461 0.000 2.631 70 F HA 0.789 5.316 4.527 0.000 0.000 0.308 70 F C -0.161 175.454 175.800 -0.309 0.000 1.097 70 F CA -1.237 56.395 58.000 -0.615 0.000 0.952 70 F CB 1.398 39.594 39.000 -1.341 0.000 1.307 70 F HN 0.654 nan 8.300 nan 0.000 0.450 71 S N 0.715 116.321 115.700 -0.158 0.000 2.759 71 S HA 0.675 5.145 4.470 0.000 0.000 0.310 71 S C -0.491 174.148 174.600 0.065 0.000 1.123 71 S CA -0.012 58.100 58.200 -0.148 0.000 0.959 71 S CB 1.704 64.851 63.200 -0.088 0.000 1.172 71 S HN 1.483 nan 8.310 nan 0.000 0.539 72 D N -0.371 120.049 120.400 0.035 0.000 3.254 72 D HA -0.305 4.335 4.640 0.000 0.000 0.216 72 D C -0.429 175.984 176.300 0.189 0.000 1.556 72 D CA 0.310 54.365 54.000 0.093 0.000 1.105 72 D CB -1.029 39.825 40.800 0.089 0.000 0.682 72 D HN 0.611 nan 8.370 nan 0.000 0.810 73 L N 1.399 122.721 121.223 0.166 0.000 2.462 73 L HA 0.051 4.391 4.340 0.000 0.000 0.272 73 L C 1.956 178.938 176.870 0.187 0.000 1.166 73 L CA 0.252 55.191 54.840 0.165 0.000 0.880 73 L CB 0.581 42.697 42.059 0.095 0.000 1.142 73 L HN 0.487 nan 8.230 nan 0.000 0.473 74 M N 4.304 124.013 119.600 0.183 0.000 2.080 74 M HA -0.197 4.283 4.480 0.000 0.000 0.260 74 M C 1.780 178.029 176.300 -0.086 0.000 1.068 74 M CA 2.337 57.595 55.300 -0.070 0.000 1.109 74 M CB -0.690 31.903 32.600 -0.012 0.000 1.342 74 M HN 0.827 nan 8.290 nan 0.000 0.405 75 A N 0.850 123.655 122.820 -0.024 0.000 1.940 75 A HA -0.215 4.105 4.320 0.000 0.000 0.219 75 A C 1.781 179.337 177.584 -0.047 0.000 1.176 75 A CA 2.034 54.043 52.037 -0.046 0.000 0.631 75 A CB -0.919 18.066 19.000 -0.025 0.000 0.814 75 A HN 0.648 nan 8.150 nan 0.000 0.446 76 N N -1.091 117.610 118.700 0.001 0.000 2.188 76 N HA -0.121 4.619 4.740 0.000 0.000 0.184 76 N C 1.409 176.923 175.510 0.006 0.000 1.018 76 N CA 1.451 54.504 53.050 0.006 0.000 0.858 76 N CB -0.576 37.940 38.487 0.048 0.000 0.989 76 N HN 0.547 nan 8.380 nan 0.000 0.426 77 F N 1.814 121.680 119.950 -0.140 0.000 2.113 77 F HA 0.013 4.540 4.527 0.000 0.000 0.297 77 F C 2.196 177.864 175.800 -0.221 0.000 1.103 77 F CA 1.124 59.012 58.000 -0.186 0.000 1.248 77 F CB -0.604 38.200 39.000 -0.327 0.000 0.999 77 F HN 0.019 nan 8.300 nan 0.000 0.475 78 A N 0.784 123.425 122.820 -0.299 0.000 1.908 78 A HA -0.253 4.067 4.320 0.000 0.000 0.218 78 A C 2.456 179.840 177.584 -0.334 0.000 1.181 78 A CA 1.964 53.789 52.037 -0.353 0.000 0.627 78 A CB -0.960 17.916 19.000 -0.207 0.000 0.818 78 A HN 0.485 nan 8.150 nan 0.000 0.445 79 R N -0.661 119.691 120.500 -0.246 0.000 2.073 79 R HA -0.145 4.195 4.340 0.000 0.000 0.234 79 R C 2.003 178.089 176.300 -0.356 0.000 1.134 79 R CA 1.583 57.551 56.100 -0.221 0.000 0.952 79 R CB -0.311 29.905 30.300 -0.139 0.000 0.850 79 R HN 0.519 nan 8.270 nan 0.000 0.433 80 N N 0.218 118.697 118.700 -0.369 0.000 2.381 80 N HA -0.117 4.623 4.740 0.000 0.000 0.182 80 N C 1.069 176.161 175.510 -0.696 0.000 1.025 80 N CA 0.902 53.680 53.050 -0.453 0.000 0.888 80 N CB 0.154 38.491 38.487 -0.250 0.000 0.965 80 N HN 0.298 nan 8.380 nan 0.000 0.438 81 Q N -0.031 119.361 119.800 -0.679 0.000 2.403 81 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 81 Q C -0.404 175.375 176.000 -0.369 0.000 0.932 81 Q CA 0.075 55.527 55.803 -0.585 0.000 0.945 81 Q CB -0.133 28.151 28.738 -0.755 0.000 1.045 81 Q HN 0.405 nan 8.270 nan 0.000 0.511 82 H N -1.657 117.294 119.070 -0.199 0.000 2.839 82 H HA -0.168 4.388 4.556 0.000 0.000 0.298 82 H C 0.014 175.259 175.328 -0.138 0.000 1.224 82 H CA 0.782 56.744 56.048 -0.142 0.000 1.144 82 H CB -2.057 27.638 29.762 -0.111 0.000 1.372 82 H HN 0.266 nan 8.280 nan 0.000 0.408 83 A N 0.740 123.492 122.820 -0.112 0.000 2.316 83 A HA 0.531 4.851 4.320 0.000 0.000 0.284 83 A C 1.447 178.964 177.584 -0.112 0.000 1.115 83 A CA 0.320 52.286 52.037 -0.118 0.000 0.812 83 A CB 0.537 19.436 19.000 -0.168 0.000 1.064 83 A HN 0.471 nan 8.150 nan 0.000 0.489 84 T N -1.553 112.925 114.554 -0.126 0.000 3.043 84 T HA 0.393 4.743 4.350 0.000 0.000 0.272 84 T C -0.087 174.508 174.700 -0.175 0.000 0.990 84 T CA 0.130 62.158 62.100 -0.121 0.000 0.897 84 T CB -0.227 68.590 68.868 -0.085 0.000 1.111 84 T HN 0.412 nan 8.240 nan 0.000 0.529 85 V N 2.274 122.035 119.914 -0.256 0.000 2.638 85 V HA 0.662 4.782 4.120 0.000 0.000 0.306 85 V C -1.317 174.603 176.094 -0.290 0.000 1.052 85 V CA -1.093 60.995 62.300 -0.354 0.000 0.885 85 V CB 2.060 33.440 31.823 -0.739 0.000 0.999 85 V HN 0.408 nan 8.190 nan 0.000 0.424 86 L N 6.605 127.686 121.223 -0.237 0.000 2.294 86 L HA 0.601 4.941 4.340 0.000 0.000 0.283 86 L C -0.533 176.228 176.870 -0.183 0.000 1.015 86 L CA -0.036 54.698 54.840 -0.177 0.000 0.831 86 L CB 0.944 42.905 42.059 -0.165 0.000 1.217 86 L HN 0.419 nan 8.230 nan 0.000 0.420 87 I N 5.605 126.125 120.570 -0.084 0.000 2.416 87 I HA 0.388 4.558 4.170 0.000 0.000 0.288 87 I C 0.213 176.363 176.117 0.055 0.000 1.051 87 I CA -0.171 61.100 61.300 -0.050 0.000 1.375 87 I CB 0.545 38.515 38.000 -0.050 0.000 1.407 87 I HN 0.549 nan 8.210 nan 0.000 0.516 88 R N 4.201 124.656 120.500 -0.075 0.000 2.561 88 R HA 0.537 4.877 4.340 0.000 0.000 0.297 88 R C -0.121 176.286 176.300 0.179 0.000 0.969 88 R CA -0.733 55.402 56.100 0.058 0.000 0.879 88 R CB 2.157 32.367 30.300 -0.151 0.000 1.178 88 R HN 0.777 nan 8.270 nan 0.000 0.445 89 G N 2.601 111.573 108.800 0.287 0.000 2.338 89 G HA2 0.485 4.445 3.960 0.000 0.000 0.298 89 G HA3 0.485 4.445 3.960 0.000 0.000 0.298 89 G C -0.422 174.640 174.900 0.271 0.000 1.140 89 G CA -0.511 44.738 45.100 0.247 0.000 0.860 89 G HN 0.362 nan 8.290 nan 0.000 0.470 90 L N 3.541 124.906 121.223 0.237 0.000 2.301 90 L HA 0.368 4.708 4.340 0.000 0.000 0.278 90 L C 0.724 177.646 176.870 0.086 0.000 1.022 90 L CA -0.640 54.315 54.840 0.191 0.000 0.854 90 L CB 0.934 43.103 42.059 0.182 0.000 1.226 90 L HN 0.511 nan 8.230 nan 0.000 0.429 91 R N 1.277 121.811 120.500 0.056 0.000 2.649 91 R HA 0.328 4.668 4.340 0.000 0.000 0.270 91 R C 1.157 177.390 176.300 -0.112 0.000 1.105 91 R CA 0.012 56.089 56.100 -0.037 0.000 1.193 91 R CB 0.731 31.009 30.300 -0.036 0.000 1.120 91 R HN 0.673 nan 8.270 nan 0.000 0.561 92 A N 0.928 123.581 122.820 -0.280 0.000 2.067 92 A HA -0.079 4.242 4.320 0.000 0.000 0.219 92 A C 1.528 178.996 177.584 -0.193 0.000 1.158 92 A CA 1.258 53.110 52.037 -0.308 0.000 0.661 92 A CB -0.229 18.407 19.000 -0.606 0.000 0.801 92 A HN 0.496 nan 8.150 nan 0.000 0.452 93 V N -3.676 116.142 119.914 -0.160 0.000 3.249 93 V HA 0.674 4.794 4.120 0.000 0.000 0.338 93 V C 0.663 176.763 176.094 0.011 0.000 1.363 93 V CA -0.431 61.850 62.300 -0.032 0.000 1.205 93 V CB -1.115 30.719 31.823 0.018 0.000 1.164 93 V HN 0.496 nan 8.190 nan 0.000 0.458 94 A N 0.644 123.478 122.820 0.022 0.000 2.371 94 A HA 0.430 4.750 4.320 0.000 0.000 0.257 94 A C 0.227 177.884 177.584 0.121 0.000 1.089 94 A CA -0.035 52.052 52.037 0.083 0.000 0.794 94 A CB 0.391 19.463 19.000 0.120 0.000 1.029 94 A HN 0.456 nan 8.150 nan 0.000 0.488 95 D N 2.038 122.521 120.400 0.138 0.000 2.470 95 D HA 0.081 4.721 4.640 0.000 0.000 0.226 95 D C 0.602 177.034 176.300 0.219 0.000 1.196 95 D CA -0.323 53.770 54.000 0.155 0.000 0.979 95 D CB -0.359 40.509 40.800 0.112 0.000 1.059 95 D HN 0.398 nan 8.370 nan 0.000 0.515 96 F N 3.331 123.307 119.950 0.042 0.000 2.126 96 F HA -0.173 4.354 4.527 0.000 0.000 0.299 96 F C 1.791 177.598 175.800 0.011 0.000 1.096 96 F CA 1.350 59.345 58.000 -0.008 0.000 1.255 96 F CB 0.312 39.281 39.000 -0.051 0.000 0.997 96 F HN 0.308 nan 8.300 nan 0.000 0.479 97 E N -0.780 119.393 120.200 -0.044 0.000 2.153 97 E HA -0.269 4.081 4.350 0.000 0.000 0.194 97 E C 2.050 178.598 176.600 -0.087 0.000 0.988 97 E CA 1.361 57.684 56.400 -0.128 0.000 0.811 97 E CB -1.079 28.629 29.700 0.014 0.000 0.746 97 E HN 0.676 nan 8.360 nan 0.000 0.466 98 Y N 2.025 122.276 120.300 -0.082 0.000 2.200 98 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 98 Y C 2.050 177.922 175.900 -0.047 0.000 1.137 98 Y CA 1.439 59.515 58.100 -0.040 0.000 1.163 98 Y CB 0.252 38.711 38.460 -0.000 0.000 0.988 98 Y HN -0.094 nan 8.280 nan 0.000 0.518 99 E N -0.070 120.040 120.200 -0.150 0.000 2.153 99 E HA -0.176 4.174 4.350 0.000 0.000 0.194 99 E C 2.042 178.507 176.600 -0.225 0.000 0.988 99 E CA 1.191 57.497 56.400 -0.157 0.000 0.811 99 E CB -0.199 29.491 29.700 -0.016 0.000 0.746 99 E HN 0.562 nan 8.360 nan 0.000 0.466 100 M N 0.318 119.690 119.600 -0.381 0.000 2.200 100 M HA -0.087 4.393 4.480 0.000 0.000 0.265 100 M C 2.169 178.418 176.300 -0.084 0.000 1.066 100 M CA 1.232 56.367 55.300 -0.275 0.000 1.127 100 M CB -0.947 31.435 32.600 -0.363 0.000 1.379 100 M HN 0.105 nan 8.290 nan 0.000 0.420 101 Q N -0.007 119.706 119.800 -0.144 0.000 2.020 101 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 101 Q C 2.171 178.095 176.000 -0.126 0.000 0.982 101 Q CA 1.307 57.050 55.803 -0.099 0.000 0.838 101 Q CB -0.209 28.447 28.738 -0.136 0.000 0.899 101 Q HN 0.281 nan 8.270 nan 0.000 0.423 102 L N 0.363 121.413 121.223 -0.288 0.000 2.017 102 L HA -0.168 4.173 4.340 0.000 0.000 0.208 102 L C 2.188 178.992 176.870 -0.110 0.000 1.073 102 L CA 2.130 56.822 54.840 -0.247 0.000 0.745 102 L CB -0.776 41.043 42.059 -0.401 0.000 0.894 102 L HN 0.162 nan 8.230 nan 0.000 0.432 103 A N -1.756 121.010 122.820 -0.091 0.000 1.933 103 A HA -0.260 4.060 4.320 0.000 0.000 0.218 103 A C 2.128 179.632 177.584 -0.133 0.000 1.175 103 A CA 1.894 53.875 52.037 -0.094 0.000 0.628 103 A CB -0.965 18.018 19.000 -0.028 0.000 0.814 103 A HN 0.653 nan 8.150 nan 0.000 0.444 104 H N -2.257 116.803 119.070 -0.018 0.000 2.395 104 H HA -0.047 4.509 4.556 0.000 0.000 0.299 104 H C 2.015 177.354 175.328 0.019 0.000 1.070 104 H CA 1.710 57.757 56.048 -0.002 0.000 1.356 104 H CB -0.051 29.698 29.762 -0.022 0.000 1.401 104 H HN 0.507 nan 8.280 nan 0.000 0.524 105 M N 0.657 120.318 119.600 0.101 0.000 2.099 105 M HA -0.133 4.348 4.480 0.000 0.000 0.262 105 M C 1.472 177.834 176.300 0.103 0.000 1.067 105 M CA 1.518 56.873 55.300 0.091 0.000 1.124 105 M CB -0.170 32.451 32.600 0.035 0.000 1.353 105 M HN 0.102 nan 8.290 nan 0.000 0.410 106 N N 0.048 118.769 118.700 0.035 0.000 2.223 106 N HA -0.168 4.572 4.740 0.000 0.000 0.185 106 N C 1.898 177.410 175.510 0.003 0.000 1.016 106 N CA 1.235 54.289 53.050 0.007 0.000 0.863 106 N CB -0.488 37.979 38.487 -0.034 0.000 0.983 106 N HN 0.504 nan 8.380 nan 0.000 0.429 107 R N -0.013 120.498 120.500 0.019 0.000 2.090 107 R HA -0.126 4.214 4.340 0.000 0.000 0.228 107 R C 2.196 178.525 176.300 0.048 0.000 1.110 107 R CA 1.169 57.279 56.100 0.017 0.000 0.973 107 R CB -0.225 30.089 30.300 0.023 0.000 0.869 107 R HN 0.301 nan 8.270 nan 0.000 0.440 108 H N 0.421 119.504 119.070 0.022 0.000 2.321 108 H HA -0.083 4.473 4.556 0.000 0.000 0.300 108 H C 1.834 177.166 175.328 0.006 0.000 1.087 108 H CA 2.172 58.232 56.048 0.020 0.000 1.319 108 H CB -0.228 29.549 29.762 0.024 0.000 1.379 108 H HN 0.180 nan 8.280 nan 0.000 0.501 109 L N -0.914 120.238 121.223 -0.118 0.000 2.056 109 L HA -0.049 4.291 4.340 0.000 0.000 0.207 109 L C 1.239 178.026 176.870 -0.139 0.000 1.078 109 L CA 1.197 55.944 54.840 -0.155 0.000 0.749 109 L CB -0.010 42.043 42.059 -0.011 0.000 0.901 109 L HN 0.368 nan 8.230 nan 0.000 0.433 110 M N 0.227 119.771 119.600 -0.093 0.000 1.988 110 M HA 0.229 4.709 4.480 0.000 0.000 0.243 110 M C -2.111 174.149 176.300 -0.067 0.000 0.897 110 M CA -1.550 53.700 55.300 -0.083 0.000 0.935 110 M CB 1.642 34.195 32.600 -0.078 0.000 1.956 110 M HN -0.267 nan 8.290 nan 0.000 0.389 111 P HA -0.190 nan 4.420 nan 0.000 0.222 111 P C 0.609 177.884 177.300 -0.041 0.000 1.147 111 P CA 1.367 64.443 63.100 -0.040 0.000 0.790 111 P CB -0.118 31.564 31.700 -0.031 0.000 0.780 112 E N -0.235 119.937 120.200 -0.047 0.000 2.516 112 E HA -0.076 4.274 4.350 0.000 0.000 0.199 112 E C 0.416 176.980 176.600 -0.061 0.000 1.069 112 E CA 0.093 56.465 56.400 -0.046 0.000 0.876 112 E CB -0.523 29.152 29.700 -0.041 0.000 0.843 112 E HN 0.233 nan 8.360 nan 0.000 0.530 113 L N 2.372 123.551 121.223 -0.072 0.000 2.264 113 L HA 0.313 4.653 4.340 0.000 0.000 0.287 113 L C -0.773 176.040 176.870 -0.096 0.000 1.039 113 L CA -0.706 54.077 54.840 -0.095 0.000 0.829 113 L CB 1.424 43.422 42.059 -0.102 0.000 1.211 113 L HN -0.191 nan 8.230 nan 0.000 0.427 114 E N 2.657 122.793 120.200 -0.107 0.000 2.167 114 E HA 0.321 4.671 4.350 0.000 0.000 0.284 114 E C -0.643 175.872 176.600 -0.143 0.000 1.016 114 E CA 0.068 56.409 56.400 -0.099 0.000 0.817 114 E CB 0.914 30.573 29.700 -0.069 0.000 1.080 114 E HN 0.631 nan 8.360 nan 0.000 0.397 115 S N 2.756 118.362 115.700 -0.156 0.000 2.531 115 S HA 0.356 4.826 4.470 0.000 0.000 0.279 115 S C -0.632 173.796 174.600 -0.288 0.000 1.305 115 S CA -0.562 57.470 58.200 -0.279 0.000 1.058 115 S CB 0.385 63.393 63.200 -0.320 0.000 0.899 115 S HN 0.449 nan 8.310 nan 0.000 0.493 116 V N 1.621 121.309 119.914 -0.377 0.000 2.638 116 V HA 0.734 4.854 4.120 0.000 0.000 0.306 116 V C -1.233 174.655 176.094 -0.343 0.000 1.052 116 V CA -1.022 61.160 62.300 -0.198 0.000 0.885 116 V CB 1.093 32.915 31.823 -0.001 0.000 0.999 116 V HN 0.624 nan 8.190 nan 0.000 0.424 117 F N 4.703 124.696 119.950 0.072 0.000 2.427 117 F HA 0.820 5.347 4.527 0.000 0.000 0.346 117 F C -0.218 175.621 175.800 0.065 0.000 1.120 117 F CA -0.691 57.355 58.000 0.077 0.000 1.033 117 F CB 1.790 40.849 39.000 0.098 0.000 1.126 117 F HN 0.345 nan 8.300 nan 0.000 0.462 118 L N 3.474 124.815 121.223 0.198 0.000 2.330 118 L HA 0.586 4.926 4.340 0.000 0.000 0.271 118 L C -0.385 176.560 176.870 0.125 0.000 1.013 118 L CA -0.775 54.138 54.840 0.122 0.000 0.816 118 L CB 1.725 43.814 42.059 0.049 0.000 1.287 118 L HN 0.562 nan 8.230 nan 0.000 0.435 119 M N 4.211 123.864 119.600 0.088 0.000 2.227 119 M HA 0.444 4.924 4.480 0.000 0.000 0.335 119 M C -2.291 174.052 176.300 0.072 0.000 1.053 119 M CA -1.579 53.764 55.300 0.072 0.000 0.973 119 M CB 2.120 34.745 32.600 0.042 0.000 1.623 119 M HN 0.353 nan 8.290 nan 0.000 0.434 120 P HA 0.177 nan 4.420 nan 0.000 0.277 120 P C -0.555 176.810 177.300 0.108 0.000 1.271 120 P CA -0.411 62.772 63.100 0.139 0.000 0.795 120 P CB 0.561 32.377 31.700 0.193 0.000 1.101 121 S N -0.149 115.637 115.700 0.142 0.000 2.589 121 S HA 0.080 4.551 4.470 0.000 0.000 0.265 121 S C 1.256 175.849 174.600 -0.011 0.000 1.342 121 S CA -0.305 57.920 58.200 0.042 0.000 1.005 121 S CB 0.250 63.452 63.200 0.003 0.000 0.909 121 S HN 0.357 nan 8.310 nan 0.000 0.555 122 K N 0.454 120.839 120.400 -0.025 0.000 2.152 122 K HA -0.175 4.145 4.320 0.000 0.000 0.206 122 K C 2.061 178.667 176.600 0.010 0.000 1.048 122 K CA 1.628 57.934 56.287 0.033 0.000 0.933 122 K CB -0.279 32.255 32.500 0.056 0.000 0.721 122 K HN 0.750 nan 8.250 nan 0.000 0.447 123 E N 0.190 120.242 120.200 -0.247 0.000 2.118 123 E HA -0.184 4.166 4.350 0.000 0.000 0.195 123 E C 0.677 176.993 176.600 -0.473 0.000 0.992 123 E CA 1.445 57.515 56.400 -0.550 0.000 0.804 123 E CB -0.038 28.985 29.700 -1.129 0.000 0.741 123 E HN 0.420 nan 8.360 nan 0.000 0.458 124 W N -0.988 120.418 121.300 0.177 0.000 3.123 124 W HA 0.373 5.034 4.660 0.000 0.000 0.383 124 W C 1.805 178.370 176.519 0.077 0.000 1.102 124 W CA -0.259 57.179 57.345 0.154 0.000 1.865 124 W CB 0.199 29.712 29.460 0.088 0.000 1.111 124 W HN -0.086 nan 8.180 nan 0.000 0.621 125 S N 0.163 115.950 115.700 0.145 0.000 2.561 125 S HA -0.011 4.460 4.470 0.000 0.000 0.225 125 S C 0.799 175.124 174.600 -0.457 0.000 0.977 125 S CA 0.800 58.887 58.200 -0.189 0.000 0.926 125 S CB -0.198 62.755 63.200 -0.411 0.000 0.769 125 S HN 0.266 nan 8.310 nan 0.000 0.533 126 F N 1.063 121.072 119.950 0.099 0.000 2.724 126 F HA 0.451 4.978 4.527 -0.000 0.000 0.310 126 F C -0.190 175.627 175.800 0.028 0.000 1.107 126 F CA -0.998 57.038 58.000 0.061 0.000 1.218 126 F CB 0.307 39.339 39.000 0.054 0.000 1.042 126 F HN 0.086 nan 8.300 nan 0.000 0.540 127 I N -1.607 119.052 120.570 0.149 0.000 2.603 127 I HA 0.791 4.961 4.170 0.000 0.000 0.300 127 I C 0.016 176.103 176.117 -0.050 0.000 1.017 127 I CA -1.719 59.569 61.300 -0.020 0.000 1.098 127 I CB 1.624 39.497 38.000 -0.212 0.000 1.279 127 I HN -0.070 nan 8.210 nan 0.000 0.437 128 S N 2.100 117.746 115.700 -0.090 0.000 2.599 128 S HA 0.549 5.019 4.470 0.000 0.000 0.294 128 S C 0.517 175.072 174.600 -0.075 0.000 1.094 128 S CA -0.289 57.870 58.200 -0.068 0.000 0.931 128 S CB 1.426 64.607 63.200 -0.031 0.000 1.093 128 S HN 0.627 nan 8.310 nan 0.000 0.488 129 S N 1.517 117.196 115.700 -0.034 0.000 2.382 129 S HA -0.131 4.339 4.470 0.000 0.000 0.228 129 S C 2.020 176.634 174.600 0.023 0.000 1.027 129 S CA 1.535 59.747 58.200 0.020 0.000 0.991 129 S CB -0.690 62.570 63.200 0.101 0.000 0.823 129 S HN 0.808 nan 8.310 nan 0.000 0.469 130 S N 1.346 117.051 115.700 0.010 0.000 2.353 130 S HA -0.021 4.449 4.470 0.000 0.000 0.222 130 S C 1.781 176.388 174.600 0.012 0.000 1.035 130 S CA 0.973 59.181 58.200 0.012 0.000 1.025 130 S CB -0.487 62.712 63.200 -0.003 0.000 0.902 130 S HN 0.478 nan 8.310 nan 0.000 0.440 131 L N 1.089 122.303 121.223 -0.014 0.000 2.056 131 L HA -0.061 4.279 4.340 0.000 0.000 0.207 131 L C 2.398 179.258 176.870 -0.017 0.000 1.078 131 L CA 1.227 56.055 54.840 -0.020 0.000 0.749 131 L CB -0.397 41.630 42.059 -0.054 0.000 0.901 131 L HN 0.258 nan 8.230 nan 0.000 0.433 132 V N 0.100 119.986 119.914 -0.047 0.000 2.287 132 V HA -0.353 3.767 4.120 0.000 0.000 0.248 132 V C 2.471 178.609 176.094 0.073 0.000 1.053 132 V CA 1.961 64.256 62.300 -0.008 0.000 1.027 132 V CB -0.550 31.270 31.823 -0.006 0.000 0.646 132 V HN 0.445 nan 8.190 nan 0.000 0.447 133 K N -0.492 119.956 120.400 0.079 0.000 2.032 133 K HA -0.220 4.100 4.320 0.000 0.000 0.209 133 K C 2.320 178.969 176.600 0.082 0.000 1.048 133 K CA 1.573 57.917 56.287 0.096 0.000 0.927 133 K CB -0.245 32.311 32.500 0.093 0.000 0.712 133 K HN 0.436 nan 8.250 nan 0.000 0.441 134 E N 0.838 121.094 120.200 0.092 0.000 2.106 134 E HA -0.151 4.200 4.350 0.000 0.000 0.192 134 E C 1.998 178.735 176.600 0.227 0.000 0.984 134 E CA 0.979 57.475 56.400 0.160 0.000 0.806 134 E CB 0.170 29.950 29.700 0.134 0.000 0.750 134 E HN 0.041 nan 8.360 nan 0.000 0.458 135 V N 1.207 121.209 119.914 0.147 0.000 2.358 135 V HA -0.236 3.884 4.120 0.000 0.000 0.246 135 V C 2.527 178.709 176.094 0.145 0.000 1.047 135 V CA 1.686 64.077 62.300 0.152 0.000 1.035 135 V CB -0.762 31.133 31.823 0.119 0.000 0.658 135 V HN 0.324 nan 8.190 nan 0.000 0.452 136 A N 0.172 123.064 122.820 0.121 0.000 1.877 136 A HA -0.243 4.077 4.320 0.000 0.000 0.216 136 A C 2.335 179.938 177.584 0.031 0.000 1.186 136 A CA 1.890 53.987 52.037 0.101 0.000 0.620 136 A CB -0.528 18.544 19.000 0.120 0.000 0.822 136 A HN 0.515 nan 8.150 nan 0.000 0.443 137 R N -1.077 119.402 120.500 -0.035 0.000 2.159 137 R HA -0.097 4.244 4.340 0.000 0.000 0.237 137 R C 0.646 176.726 176.300 -0.367 0.000 1.131 137 R CA 1.306 57.276 56.100 -0.217 0.000 0.982 137 R CB -0.282 29.819 30.300 -0.331 0.000 0.868 137 R HN 0.631 nan 8.270 nan 0.000 0.453 138 H N 0.602 119.691 119.070 0.032 0.000 2.503 138 H HA 0.164 4.720 4.556 0.000 0.000 0.296 138 H C -0.124 175.226 175.328 0.036 0.000 1.097 138 H CA -0.008 56.058 56.048 0.029 0.000 1.055 138 H CB 0.300 30.077 29.762 0.025 0.000 1.580 138 H HN 0.233 nan 8.280 nan 0.000 0.546 139 Q N -0.580 119.271 119.800 0.085 0.000 2.493 139 Q HA -0.110 4.230 4.340 0.000 0.000 0.278 139 Q C 0.381 176.437 176.000 0.095 0.000 1.216 139 Q CA 0.616 56.467 55.803 0.079 0.000 0.875 139 Q CB -1.585 27.194 28.738 0.068 0.000 1.262 139 Q HN 0.572 nan 8.270 nan 0.000 0.468 140 G N 0.241 109.109 108.800 0.113 0.000 2.432 140 G HA2 0.448 4.408 3.960 0.000 0.000 0.331 140 G HA3 0.448 4.408 3.960 0.000 0.000 0.331 140 G C -1.105 173.877 174.900 0.136 0.000 1.170 140 G CA -0.453 44.719 45.100 0.119 0.000 0.943 140 G HN 0.108 nan 8.290 nan 0.000 0.483 141 D N 0.615 121.096 120.400 0.134 0.000 2.336 141 D HA 0.205 4.845 4.640 0.000 0.000 0.249 141 D C 1.083 177.503 176.300 0.201 0.000 1.213 141 D CA -0.355 53.728 54.000 0.139 0.000 0.870 141 D CB 1.317 42.170 40.800 0.090 0.000 1.076 141 D HN 0.273 nan 8.370 nan 0.000 0.483 142 V N 1.054 121.107 119.914 0.232 0.000 3.159 142 V HA 0.153 4.273 4.120 0.000 0.000 0.333 142 V C 1.569 177.806 176.094 0.237 0.000 1.424 142 V CA -0.120 62.410 62.300 0.382 0.000 1.125 142 V CB -0.150 31.906 31.823 0.389 0.000 1.075 142 V HN 0.401 nan 8.190 nan 0.000 0.482 143 T N 0.842 115.410 114.554 0.025 0.000 2.699 143 T HA -0.287 4.063 4.350 0.000 0.000 0.268 143 T C 1.658 176.274 174.700 -0.140 0.000 1.036 143 T CA 2.915 64.872 62.100 -0.238 0.000 1.147 143 T CB -0.517 68.090 68.868 -0.435 0.000 0.862 143 T HN 0.824 nan 8.240 nan 0.000 0.446 144 H N 0.538 119.455 119.070 -0.256 0.000 2.422 144 H HA -0.052 4.505 4.556 0.000 0.000 0.298 144 H C 1.313 176.486 175.328 -0.257 0.000 1.098 144 H CA 1.385 57.236 56.048 -0.329 0.000 1.315 144 H CB -0.521 28.901 29.762 -0.568 0.000 1.382 144 H HN 0.508 nan 8.280 nan 0.000 0.523 145 F N -0.461 119.507 119.950 0.030 0.000 2.765 145 F HA 0.238 4.765 4.527 0.000 0.000 0.302 145 F C 0.091 175.736 175.800 -0.259 0.000 1.111 145 F CA -0.125 57.803 58.000 -0.119 0.000 1.359 145 F CB 0.387 39.416 39.000 0.050 0.000 1.097 145 F HN -0.047 nan 8.300 nan 0.000 0.577 146 L N -0.059 121.141 121.223 -0.038 0.000 2.370 146 L HA 0.514 4.854 4.340 0.000 0.000 0.266 146 L C -2.560 174.270 176.870 -0.067 0.000 1.002 146 L CA -2.443 52.373 54.840 -0.040 0.000 0.818 146 L CB 1.729 43.829 42.059 0.069 0.000 1.325 146 L HN -0.340 nan 8.230 nan 0.000 0.418 147 P HA 0.018 nan 4.420 nan 0.000 0.269 147 P C 0.266 177.574 177.300 0.012 0.000 1.215 147 P CA -0.180 62.893 63.100 -0.045 0.000 0.780 147 P CB 0.825 32.503 31.700 -0.037 0.000 0.898 148 E N 3.316 123.527 120.200 0.019 0.000 2.097 148 E HA -0.303 4.047 4.350 0.000 0.000 0.196 148 E C 1.507 178.159 176.600 0.087 0.000 1.000 148 E CA 2.185 58.630 56.400 0.076 0.000 0.804 148 E CB -0.724 29.006 29.700 0.050 0.000 0.740 148 E HN 0.466 nan 8.360 nan 0.000 0.454 149 N N 0.149 118.870 118.700 0.036 0.000 2.166 149 N HA -0.140 4.600 4.740 0.000 0.000 0.186 149 N C 1.827 177.346 175.510 0.015 0.000 1.019 149 N CA 1.814 54.876 53.050 0.020 0.000 0.856 149 N CB -0.567 37.920 38.487 -0.000 0.000 0.993 149 N HN 0.212 nan 8.380 nan 0.000 0.426 150 V N 1.482 121.402 119.914 0.011 0.000 2.453 150 V HA -0.183 3.937 4.120 0.000 0.000 0.247 150 V C 2.620 178.761 176.094 0.077 0.000 1.048 150 V CA 1.653 63.941 62.300 -0.019 0.000 1.049 150 V CB -1.062 30.733 31.823 -0.048 0.000 0.672 150 V HN 0.507 nan 8.190 nan 0.000 0.457 151 H N 0.059 119.141 119.070 0.020 0.000 2.319 151 H HA -0.199 4.357 4.556 0.000 0.000 0.299 151 H C 2.406 177.774 175.328 0.067 0.000 1.092 151 H CA 1.849 57.929 56.048 0.053 0.000 1.302 151 H CB 0.235 30.022 29.762 0.041 0.000 1.373 151 H HN 0.357 nan 8.280 nan 0.000 0.497 152 Q N 0.404 120.141 119.800 -0.106 0.000 2.084 152 Q HA -0.088 4.253 4.340 0.000 0.000 0.202 152 Q C 2.507 178.479 176.000 -0.047 0.000 0.978 152 Q CA 1.189 56.902 55.803 -0.149 0.000 0.844 152 Q CB -0.551 28.156 28.738 -0.052 0.000 0.898 152 Q HN 0.582 nan 8.270 nan 0.000 0.426 153 A N 0.724 123.566 122.820 0.037 0.000 1.930 153 A HA -0.133 4.187 4.320 0.000 0.000 0.217 153 A C 2.116 179.848 177.584 0.247 0.000 1.175 153 A CA 1.126 53.247 52.037 0.140 0.000 0.627 153 A CB -0.514 18.580 19.000 0.156 0.000 0.815 153 A HN 0.314 nan 8.150 nan 0.000 0.443 154 L N -0.606 120.766 121.223 0.250 0.000 2.093 154 L HA -0.064 4.276 4.340 0.000 0.000 0.208 154 L C 2.419 179.348 176.870 0.099 0.000 1.085 154 L CA 1.852 56.873 54.840 0.302 0.000 0.755 154 L CB -0.489 41.753 42.059 0.305 0.000 0.904 154 L HN 0.415 nan 8.230 nan 0.000 0.435 155 M N -1.114 118.488 119.600 0.004 0.000 2.117 155 M HA -0.167 4.313 4.480 0.000 0.000 0.262 155 M C 2.285 178.569 176.300 -0.026 0.000 1.065 155 M CA 1.714 56.991 55.300 -0.039 0.000 1.114 155 M CB -0.603 31.919 32.600 -0.131 0.000 1.361 155 M HN 0.433 nan 8.290 nan 0.000 0.408 156 A N 0.463 123.273 122.820 -0.016 0.000 1.902 156 A HA -0.202 4.119 4.320 0.000 0.000 0.217 156 A C 2.094 179.659 177.584 -0.032 0.000 1.181 156 A CA 2.002 54.030 52.037 -0.015 0.000 0.623 156 A CB -0.537 18.464 19.000 0.003 0.000 0.818 156 A HN 0.327 nan 8.150 nan 0.000 0.443 157 K N 0.179 120.554 120.400 -0.040 0.000 2.063 157 K HA -0.022 4.299 4.320 0.000 0.000 0.208 157 K C 1.573 178.097 176.600 -0.127 0.000 1.048 157 K CA 1.618 57.822 56.287 -0.139 0.000 0.928 157 K CB -0.537 31.766 32.500 -0.328 0.000 0.713 157 K HN 0.457 nan 8.250 nan 0.000 0.442 158 L N 0.114 121.287 121.223 -0.084 0.000 2.418 158 L HA 0.187 4.527 4.340 0.000 0.000 0.218 158 L C 1.162 178.000 176.870 -0.053 0.000 1.125 158 L CA -0.022 54.775 54.840 -0.072 0.000 0.835 158 L CB -0.442 41.590 42.059 -0.045 0.000 0.953 158 L HN 0.174 nan 8.230 nan 0.000 0.454 159 A N 0.000 122.794 122.820 -0.043 0.000 2.254 159 A HA 0.000 4.320 4.320 0.000 0.000 0.244 159 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 159 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486