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 1mnu_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPLS LPVSLGDKAS IScRSSQALV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV FFcSQSTHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.284 176.300 -0.027 0.000 2.045 1 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 I N 0.926 121.477 120.570 -0.032 0.000 2.533 2 I HA 0.326 4.494 4.170 -0.003 0.000 0.284 2 I C -1.011 175.107 176.117 0.001 0.000 1.109 2 I CA 0.024 61.305 61.300 -0.031 0.000 1.412 2 I CB 0.497 38.483 38.000 -0.024 0.000 1.396 2 I HN 0.166 nan 8.210 nan 0.000 0.543 3 V N 8.835 128.754 119.914 0.009 0.000 2.439 3 V HA 0.413 4.531 4.120 -0.003 0.000 0.282 3 V C 0.280 176.398 176.094 0.039 0.000 1.039 3 V CA -0.647 61.668 62.300 0.027 0.000 0.913 3 V CB 1.229 33.068 31.823 0.027 0.000 0.983 3 V HN 0.666 nan 8.190 nan 0.000 0.460 4 M N 3.664 123.293 119.600 0.049 0.000 2.205 4 M HA 0.409 4.887 4.480 -0.003 0.000 0.344 4 M C -0.196 176.154 176.300 0.084 0.000 1.085 4 M CA -0.211 55.124 55.300 0.058 0.000 1.001 4 M CB 1.242 33.861 32.600 0.031 0.000 1.626 4 M HN 0.533 nan 8.290 nan 0.000 0.442 5 T N 4.043 118.650 114.554 0.090 0.000 2.788 5 T HA 0.458 4.806 4.350 -0.003 0.000 0.296 5 T C 0.078 174.851 174.700 0.122 0.000 1.009 5 T CA -0.586 61.572 62.100 0.097 0.000 0.949 5 T CB 1.050 69.964 68.868 0.077 0.000 0.946 5 T HN 0.487 nan 8.240 nan 0.000 0.453 6 Q N 1.939 121.822 119.800 0.139 0.000 2.222 6 Q HA 0.698 5.036 4.340 -0.003 0.000 0.252 6 Q C -0.097 175.983 176.000 0.132 0.000 0.926 6 Q CA -0.916 54.989 55.803 0.169 0.000 0.899 6 Q CB 1.731 30.594 28.738 0.208 0.000 1.250 6 Q HN 0.769 nan 8.270 nan 0.000 0.441 7 T N -1.556 113.076 114.554 0.130 0.000 2.982 7 T HA 0.549 4.897 4.350 -0.003 0.000 0.321 7 T C -2.800 171.944 174.700 0.074 0.000 1.229 7 T CA -1.625 60.528 62.100 0.088 0.000 1.044 7 T CB 2.000 70.910 68.868 0.070 0.000 1.184 7 T HN 0.305 nan 8.240 nan 0.000 0.477 8 P HA 0.316 nan 4.420 nan 0.000 0.297 8 P C 0.596 177.926 177.300 0.050 0.000 1.303 8 P CA -0.681 62.444 63.100 0.041 0.000 0.753 8 P CB 1.073 32.787 31.700 0.024 0.000 1.281 9 L N -0.573 120.675 121.223 0.042 0.000 2.127 9 L HA 0.156 4.494 4.340 -0.003 0.000 0.203 9 L C 1.140 178.034 176.870 0.039 0.000 1.080 9 L CA 1.675 56.541 54.840 0.043 0.000 0.768 9 L CB -0.497 41.581 42.059 0.032 0.000 0.924 9 L HN 0.380 nan 8.230 nan 0.000 0.444 10 S N -0.939 114.780 115.700 0.032 0.000 2.536 10 S HA 0.612 5.080 4.470 -0.003 0.000 0.298 10 S C -1.300 173.322 174.600 0.036 0.000 1.083 10 S CA -0.644 57.578 58.200 0.038 0.000 0.995 10 S CB 1.295 64.512 63.200 0.029 0.000 1.058 10 S HN 0.096 nan 8.310 nan 0.000 0.488 11 L N 5.606 126.856 121.223 0.044 0.000 2.485 11 L HA 0.605 4.943 4.340 -0.003 0.000 0.260 11 L C -2.881 174.016 176.870 0.046 0.000 0.998 11 L CA -1.672 53.184 54.840 0.027 0.000 0.883 11 L CB 1.615 43.666 42.059 -0.014 0.000 1.196 11 L HN 0.384 nan 8.230 nan 0.000 0.443 12 P HA 0.387 nan 4.420 nan 0.000 0.282 12 P C -1.298 176.033 177.300 0.051 0.000 1.262 12 P CA -0.131 63.024 63.100 0.092 0.000 0.773 12 P CB 1.318 33.089 31.700 0.119 0.000 0.879 13 V N 2.874 122.811 119.914 0.039 0.000 2.733 13 V HA 0.267 4.385 4.120 -0.003 0.000 0.306 13 V C 0.175 176.265 176.094 -0.006 0.000 1.084 13 V CA -0.634 61.668 62.300 0.004 0.000 0.905 13 V CB 2.078 33.887 31.823 -0.023 0.000 1.010 13 V HN 0.381 nan 8.190 nan 0.000 0.424 14 S N 3.295 118.987 115.700 -0.013 0.000 2.579 14 S HA 0.415 4.883 4.470 -0.003 0.000 0.275 14 S C -0.043 174.535 174.600 -0.036 0.000 1.345 14 S CA -0.312 57.871 58.200 -0.027 0.000 1.031 14 S CB 0.672 63.858 63.200 -0.022 0.000 0.892 14 S HN 0.539 nan 8.310 nan 0.000 0.529 15 L N 2.288 123.485 121.223 -0.043 0.000 2.485 15 L HA 0.407 4.745 4.340 -0.003 0.000 0.275 15 L C 1.440 178.285 176.870 -0.041 0.000 1.207 15 L CA 1.791 56.606 54.840 -0.042 0.000 0.855 15 L CB -0.210 41.823 42.059 -0.044 0.000 1.114 15 L HN 0.947 nan 8.230 nan 0.000 0.485 16 G N 1.972 110.745 108.800 -0.045 0.000 2.234 16 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.260 16 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.260 16 G C 0.292 175.159 174.900 -0.056 0.000 0.987 16 G CA 0.384 45.455 45.100 -0.049 0.000 0.625 16 G HN 0.628 nan 8.290 nan 0.000 0.532 17 D N -0.128 120.238 120.400 -0.056 0.000 2.451 17 D HA 0.594 5.233 4.640 -0.003 0.000 0.259 17 D C 0.554 176.804 176.300 -0.083 0.000 1.201 17 D CA -0.181 53.783 54.000 -0.060 0.000 1.028 17 D CB 0.594 41.366 40.800 -0.047 0.000 1.095 17 D HN 0.302 nan 8.370 nan 0.000 0.539 18 K N -0.315 120.034 120.400 -0.085 0.000 2.123 18 K HA 0.738 5.056 4.320 -0.003 0.000 0.259 18 K C -1.521 175.010 176.600 -0.115 0.000 0.960 18 K CA -0.714 55.506 56.287 -0.111 0.000 0.872 18 K CB 1.275 33.714 32.500 -0.102 0.000 1.079 18 K HN 0.408 nan 8.250 nan 0.000 0.440 19 A N 1.874 124.601 122.820 -0.155 0.000 2.393 19 A HA 0.545 4.863 4.320 -0.003 0.000 0.306 19 A C -1.296 176.166 177.584 -0.203 0.000 1.050 19 A CA -0.688 51.248 52.037 -0.169 0.000 0.724 19 A CB 1.739 20.618 19.000 -0.202 0.000 1.248 19 A HN 0.574 nan 8.150 nan 0.000 0.424 20 S N 1.400 116.999 115.700 -0.169 0.000 2.519 20 S HA 0.649 5.117 4.470 -0.003 0.000 0.309 20 S C -0.673 173.831 174.600 -0.160 0.000 1.100 20 S CA -0.263 57.833 58.200 -0.173 0.000 1.059 20 S CB 0.799 63.932 63.200 -0.112 0.000 1.008 20 S HN 0.545 nan 8.310 nan 0.000 0.478 21 I N 2.327 122.771 120.570 -0.210 0.000 2.406 21 I HA 0.397 4.565 4.170 -0.003 0.000 0.290 21 I C 0.139 176.273 176.117 0.029 0.000 0.999 21 I CA -0.402 60.836 61.300 -0.105 0.000 1.124 21 I CB 1.962 39.872 38.000 -0.150 0.000 1.289 21 I HN 0.509 nan 8.210 nan 0.000 0.441 22 S N 5.384 121.167 115.700 0.137 0.000 2.578 22 S HA 0.607 5.076 4.470 -0.003 0.000 0.283 22 S C -0.922 173.883 174.600 0.342 0.000 1.195 22 S CA -0.378 57.955 58.200 0.221 0.000 1.050 22 S CB 1.420 64.694 63.200 0.124 0.000 1.012 22 S HN 0.784 nan 8.310 nan 0.000 0.511 23 c N 5.841 124.672 118.600 0.386 0.000 2.642 23 c HA 0.708 5.276 4.570 -0.003 0.000 0.344 23 c C -1.188 173.059 174.090 0.262 0.000 1.110 23 c CA -0.616 55.897 56.329 0.306 0.000 1.298 23 c CB 0.627 43.285 42.510 0.247 0.000 1.827 23 c HN 0.988 nan 8.230 nan 0.000 0.467 24 R N 3.288 123.891 120.500 0.172 0.000 2.778 24 R HA 0.738 5.076 4.340 -0.003 0.000 0.277 24 R C -0.304 176.073 176.300 0.128 0.000 0.977 24 R CA -0.238 55.939 56.100 0.130 0.000 0.950 24 R CB 2.167 32.511 30.300 0.072 0.000 1.165 24 R HN 0.927 nan 8.270 nan 0.000 0.474 25 S N -1.159 114.619 115.700 0.129 0.000 2.568 25 S HA 0.189 4.657 4.470 -0.003 0.000 0.302 25 S C 0.920 175.560 174.600 0.067 0.000 1.082 25 S CA -0.589 57.676 58.200 0.108 0.000 1.009 25 S CB 1.817 65.112 63.200 0.159 0.000 1.069 25 S HN 0.591 nan 8.310 nan 0.000 0.500 26 S N 0.266 115.990 115.700 0.042 0.000 2.474 26 S HA -0.005 4.464 4.470 -0.003 0.000 0.235 26 S C 0.535 175.137 174.600 0.004 0.000 0.997 26 S CA 0.389 58.599 58.200 0.016 0.000 0.949 26 S CB -0.847 62.354 63.200 0.001 0.000 0.766 26 S HN 0.961 nan 8.310 nan 0.000 0.517 27 Q N -0.662 119.148 119.800 0.017 0.000 2.482 27 Q HA 0.734 5.072 4.340 -0.003 0.000 0.286 27 Q C -1.122 174.938 176.000 0.100 0.000 1.007 27 Q CA -1.114 54.695 55.803 0.010 0.000 0.801 27 Q CB 1.396 30.078 28.738 -0.093 0.000 1.455 27 Q HN 0.123 nan 8.270 nan 0.000 0.398 28 A N 1.734 124.621 122.820 0.111 0.000 2.587 28 A HA 0.149 4.467 4.320 -0.003 0.000 0.235 28 A C 0.394 178.154 177.584 0.294 0.000 1.044 28 A CA 0.092 52.228 52.037 0.165 0.000 0.754 28 A CB -0.211 18.859 19.000 0.118 0.000 0.968 28 A HN 0.727 nan 8.150 nan 0.000 0.509 29 L N 3.039 124.415 121.223 0.255 0.000 2.640 29 L HA 0.090 4.428 4.340 -0.003 0.000 0.230 29 L C -0.084 176.852 176.870 0.110 0.000 1.123 29 L CA -0.174 54.781 54.840 0.191 0.000 0.900 29 L CB -0.014 42.155 42.059 0.183 0.000 1.146 29 L HN 0.472 nan 8.230 nan 0.000 0.484 30 V N 1.256 121.245 119.914 0.126 0.000 2.415 30 V HA 0.014 4.132 4.120 -0.003 0.000 0.267 30 V C 0.662 176.816 176.094 0.100 0.000 1.042 30 V CA -0.254 62.107 62.300 0.103 0.000 1.000 30 V CB -0.032 31.845 31.823 0.089 0.000 1.015 30 V HN 0.218 nan 8.190 nan 0.000 0.478 31 H N 4.051 123.151 119.070 0.050 0.000 2.757 31 H HA 0.036 4.591 4.556 -0.002 0.000 0.370 31 H C 1.601 176.966 175.328 0.062 0.000 1.172 31 H CA 0.685 56.772 56.048 0.064 0.000 1.426 31 H CB 1.455 31.354 29.762 0.227 0.000 1.438 31 H HN 0.757 nan 8.280 nan 0.000 0.612 32 S N 2.538 118.217 115.700 -0.034 0.000 2.400 32 S HA -0.263 4.206 4.470 -0.003 0.000 0.232 32 S C 1.403 176.152 174.600 0.248 0.000 1.025 32 S CA 1.320 59.574 58.200 0.090 0.000 0.993 32 S CB -0.399 62.799 63.200 -0.003 0.000 0.808 32 S HN 0.824 nan 8.310 nan 0.000 0.478 33 N N 1.633 120.640 118.700 0.512 0.000 2.609 33 N HA 0.208 4.946 4.740 -0.003 0.000 0.190 33 N C 1.292 176.889 175.510 0.145 0.000 1.157 33 N CA 0.978 54.170 53.050 0.237 0.000 0.918 33 N CB -0.739 37.816 38.487 0.113 0.000 0.978 33 N HN 0.704 nan 8.380 nan 0.000 0.448 34 G N -1.529 107.366 108.800 0.159 0.000 2.194 34 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.236 34 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.236 34 G C -0.240 174.675 174.900 0.026 0.000 0.987 34 G CA -0.014 45.133 45.100 0.079 0.000 0.635 34 G HN 0.470 nan 8.290 nan 0.000 0.520 35 N N 0.435 119.133 118.700 -0.004 0.000 2.463 35 N HA 0.589 5.327 4.740 -0.003 0.000 0.270 35 N C -0.514 174.857 175.510 -0.232 0.000 1.205 35 N CA 0.364 53.273 53.050 -0.234 0.000 0.974 35 N CB 1.116 39.233 38.487 -0.617 0.000 1.197 35 N HN 0.080 nan 8.380 nan 0.000 0.504 36 T N 1.821 116.170 114.554 -0.342 0.000 2.912 36 T HA 0.257 4.605 4.350 -0.003 0.000 0.326 36 T C -0.553 173.917 174.700 -0.383 0.000 1.080 36 T CA -0.327 61.651 62.100 -0.203 0.000 1.000 36 T CB -0.287 68.553 68.868 -0.047 0.000 1.008 36 T HN 0.239 nan 8.240 nan 0.000 0.473 37 Y N 3.512 123.727 120.300 -0.141 0.000 2.667 37 Y HA 0.449 4.997 4.550 -0.004 0.000 0.340 37 Y C 0.090 175.535 175.900 -0.757 0.000 1.303 37 Y CA -0.884 57.086 58.100 -0.217 0.000 1.769 37 Y CB -0.102 38.350 38.460 -0.014 0.000 1.804 37 Y HN 0.441 nan 8.280 nan 0.000 0.451 38 L N 3.903 124.591 121.223 -0.892 0.000 2.349 38 L HA 0.551 4.889 4.340 -0.003 0.000 0.278 38 L C -0.962 175.277 176.870 -1.053 0.000 0.996 38 L CA -0.327 53.865 54.840 -1.079 0.000 0.825 38 L CB 0.545 41.842 42.059 -1.270 0.000 1.243 38 L HN 0.352 nan 8.230 nan 0.000 0.412 39 H N 2.328 121.139 119.070 -0.433 0.000 2.797 39 H HA 0.462 5.018 4.556 -0.001 0.000 0.362 39 H C -1.659 173.314 175.328 -0.593 0.000 1.183 39 H CA -0.709 55.121 56.048 -0.363 0.000 1.197 39 H CB 1.159 30.754 29.762 -0.278 0.000 1.835 39 H HN 0.582 nan 8.280 nan 0.000 0.567 40 W N 0.745 122.000 121.300 -0.075 0.000 2.683 40 W HA 0.423 5.081 4.660 -0.004 0.000 0.329 40 W C -1.098 175.341 176.519 -0.133 0.000 1.037 40 W CA -0.522 56.832 57.345 0.015 0.000 1.232 40 W CB 0.972 30.500 29.460 0.113 0.000 1.390 40 W HN 0.365 nan 8.180 nan 0.000 0.465 41 Y N 3.191 123.754 120.300 0.439 0.000 2.549 41 Y HA 0.679 5.226 4.550 -0.005 0.000 0.339 41 Y C -0.238 175.787 175.900 0.208 0.000 1.053 41 Y CA -1.417 56.857 58.100 0.290 0.000 1.105 41 Y CB 1.719 40.359 38.460 0.300 0.000 1.258 41 Y HN 0.139 nan 8.280 nan 0.000 0.478 42 L N 3.098 124.427 121.223 0.177 0.000 2.406 42 L HA 0.465 4.804 4.340 -0.003 0.000 0.272 42 L C -1.511 175.327 176.870 -0.053 0.000 0.980 42 L CA -0.525 54.193 54.840 -0.203 0.000 0.831 42 L CB 1.827 43.601 42.059 -0.474 0.000 1.253 42 L HN 0.842 nan 8.230 nan 0.000 0.406 43 Q N 4.576 124.348 119.800 -0.045 0.000 2.368 43 Q HA 0.363 4.701 4.340 -0.003 0.000 0.263 43 Q C -0.955 175.025 176.000 -0.033 0.000 1.009 43 Q CA -0.543 55.279 55.803 0.032 0.000 0.818 43 Q CB 1.508 30.359 28.738 0.188 0.000 1.239 43 Q HN 0.621 nan 8.270 nan 0.000 0.464 44 K N 3.916 124.298 120.400 -0.030 0.000 2.154 44 K HA 0.323 4.641 4.320 -0.003 0.000 0.264 44 K C -2.422 174.179 176.600 0.001 0.000 1.008 44 K CA -1.793 54.479 56.287 -0.024 0.000 0.937 44 K CB 0.598 33.087 32.500 -0.017 0.000 1.002 44 K HN 0.422 nan 8.250 nan 0.000 0.469 45 P HA -0.135 nan 4.420 nan 0.000 0.258 45 P C 0.469 177.777 177.300 0.014 0.000 1.172 45 P CA 1.290 64.400 63.100 0.017 0.000 0.762 45 P CB 0.267 31.978 31.700 0.018 0.000 0.764 46 G N 2.141 110.951 108.800 0.016 0.000 2.245 46 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.264 46 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.264 46 G C 0.216 175.118 174.900 0.003 0.000 0.985 46 G CA -0.039 45.066 45.100 0.010 0.000 0.625 46 G HN 0.564 nan 8.290 nan 0.000 0.536 47 Q N 0.199 120.001 119.800 0.003 0.000 2.169 47 Q HA 0.665 5.003 4.340 -0.003 0.000 0.234 47 Q C 0.082 176.078 176.000 -0.008 0.000 0.980 47 Q CA -0.355 55.447 55.803 -0.002 0.000 0.941 47 Q CB 1.216 29.955 28.738 0.001 0.000 1.199 47 Q HN 0.270 nan 8.270 nan 0.000 0.496 48 S N 1.379 117.069 115.700 -0.017 0.000 2.617 48 S HA 0.315 4.783 4.470 -0.003 0.000 0.269 48 S C -2.314 172.271 174.600 -0.025 0.000 1.292 48 S CA -1.068 57.108 58.200 -0.040 0.000 1.010 48 S CB 0.379 63.550 63.200 -0.049 0.000 0.944 48 S HN 0.345 nan 8.310 nan 0.000 0.536 49 P HA 0.162 nan 4.420 nan 0.000 0.265 49 P C -0.749 176.585 177.300 0.057 0.000 1.193 49 P CA -0.003 63.092 63.100 -0.007 0.000 0.765 49 P CB 0.343 31.930 31.700 -0.189 0.000 0.823 50 K N 3.434 123.927 120.400 0.155 0.000 2.413 50 K HA 0.346 4.664 4.320 -0.003 0.000 0.257 50 K C -0.766 175.974 176.600 0.233 0.000 0.946 50 K CA -1.052 55.331 56.287 0.161 0.000 0.823 50 K CB 0.830 33.379 32.500 0.081 0.000 1.109 50 K HN 0.259 nan 8.250 nan 0.000 0.427 51 L N 5.573 126.895 121.223 0.166 0.000 2.540 51 L HA 0.010 4.348 4.340 -0.003 0.000 0.276 51 L C 0.096 176.946 176.870 -0.033 0.000 1.212 51 L CA 0.829 55.587 54.840 -0.136 0.000 0.893 51 L CB 0.330 42.078 42.059 -0.517 0.000 1.138 51 L HN 0.845 nan 8.230 nan 0.000 0.491 52 L N 5.228 126.428 121.223 -0.038 0.000 2.526 52 L HA 0.368 4.706 4.340 -0.003 0.000 0.210 52 L C 0.150 177.087 176.870 0.112 0.000 1.048 52 L CA 0.064 54.903 54.840 -0.002 0.000 0.852 52 L CB 0.208 42.239 42.059 -0.047 0.000 1.128 52 L HN 0.461 nan 8.230 nan 0.000 0.482 53 I N -0.104 120.564 120.570 0.163 0.000 2.610 53 I HA 0.213 4.382 4.170 -0.003 0.000 0.289 53 I C -1.444 174.830 176.117 0.261 0.000 1.163 53 I CA -0.804 60.635 61.300 0.230 0.000 1.044 53 I CB 2.399 40.565 38.000 0.276 0.000 1.251 53 I HN -0.041 nan 8.210 nan 0.000 0.424 54 Y N 3.292 123.662 120.300 0.116 0.000 2.509 54 Y HA 0.614 5.164 4.550 0.000 0.000 0.341 54 Y C 0.029 176.048 175.900 0.199 0.000 1.038 54 Y CA -2.062 56.154 58.100 0.193 0.000 1.089 54 Y CB 0.872 39.324 38.460 -0.013 0.000 1.241 54 Y HN 0.495 nan 8.280 nan 0.000 0.468 55 K N 2.401 123.011 120.400 0.350 0.000 4.007 55 K HA -0.196 4.123 4.320 -0.003 0.000 0.279 55 K C 0.589 177.120 176.600 -0.114 0.000 0.919 55 K CA 0.898 57.171 56.287 -0.023 0.000 0.800 55 K CB -1.081 31.396 32.500 -0.038 0.000 1.572 55 K HN 1.490 nan 8.250 nan 0.000 0.443 56 V N -1.384 118.458 119.914 -0.120 0.000 1.106 56 V HA -0.445 3.673 4.120 -0.003 0.000 0.035 56 V C 0.769 176.913 176.094 0.083 0.000 2.098 56 V CA 3.152 65.449 62.300 -0.005 0.000 3.032 56 V CB -0.982 30.868 31.823 0.045 0.000 1.433 56 V HN 1.257 nan 8.190 nan 0.000 0.979 57 S N -1.699 113.991 115.700 -0.017 0.000 2.874 57 S HA 0.358 4.827 4.470 -0.003 0.000 0.257 57 S C -0.046 174.490 174.600 -0.106 0.000 0.975 57 S CA 0.160 58.346 58.200 -0.023 0.000 1.326 57 S CB -0.343 62.854 63.200 -0.006 0.000 1.215 57 S HN 0.754 nan 8.310 nan 0.000 0.679 58 N N 2.432 120.964 118.700 -0.280 0.000 2.455 58 N HA 0.354 5.092 4.740 -0.003 0.000 0.280 58 N C -0.649 174.679 175.510 -0.304 0.000 1.055 58 N CA -0.287 52.504 53.050 -0.431 0.000 0.961 58 N CB 1.132 39.063 38.487 -0.926 0.000 1.121 58 N HN 0.315 nan 8.380 nan 0.000 0.476 59 R N 1.098 121.568 120.500 -0.050 0.000 2.357 59 R HA 0.231 4.569 4.340 -0.003 0.000 0.296 59 R C -0.021 176.473 176.300 0.323 0.000 1.052 59 R CA -0.554 55.622 56.100 0.127 0.000 0.988 59 R CB 0.716 31.080 30.300 0.107 0.000 1.025 59 R HN 0.411 nan 8.270 nan 0.000 0.469 60 F N 1.297 121.381 119.950 0.223 0.000 2.450 60 F HA 0.073 4.596 4.527 -0.008 0.000 0.339 60 F C 0.260 176.121 175.800 0.103 0.000 1.146 60 F CA -0.208 57.917 58.000 0.209 0.000 1.267 60 F CB 0.881 39.946 39.000 0.108 0.000 1.178 60 F HN 0.416 nan 8.300 nan 0.000 0.585 61 S N 2.991 118.295 115.700 -0.660 0.000 2.573 61 S HA 0.342 4.810 4.470 -0.003 0.000 0.297 61 S C 1.038 175.398 174.600 -0.400 0.000 1.280 61 S CA 0.773 58.663 58.200 -0.517 0.000 1.061 61 S CB -0.023 62.810 63.200 -0.612 0.000 0.812 61 S HN 1.356 nan 8.310 nan 0.000 0.500 62 G N 1.530 110.225 108.800 -0.175 0.000 2.253 62 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.251 62 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.251 62 G C 0.138 175.027 174.900 -0.019 0.000 0.998 62 G CA -0.004 45.043 45.100 -0.089 0.000 0.621 62 G HN 0.804 nan 8.290 nan 0.000 0.524 63 V N 4.436 124.350 119.914 -0.000 0.000 2.439 63 V HA 0.372 4.490 4.120 -0.003 0.000 0.271 63 V C -0.647 175.510 176.094 0.105 0.000 1.040 63 V CA -0.969 61.351 62.300 0.032 0.000 1.002 63 V CB 0.843 32.689 31.823 0.038 0.000 1.000 63 V HN 0.368 nan 8.190 nan 0.000 0.477 64 P HA 0.033 nan 4.420 nan 0.000 0.269 64 P C 0.171 177.617 177.300 0.243 0.000 1.217 64 P CA -0.089 63.136 63.100 0.209 0.000 0.783 64 P CB 0.742 32.590 31.700 0.248 0.000 0.898 65 D N 0.912 121.392 120.400 0.133 0.000 2.350 65 D HA -0.180 4.458 4.640 -0.003 0.000 0.216 65 D C 1.598 177.933 176.300 0.058 0.000 0.968 65 D CA 0.642 54.698 54.000 0.093 0.000 0.894 65 D CB -0.484 40.342 40.800 0.044 0.000 0.909 65 D HN 0.426 nan 8.370 nan 0.000 0.520 66 R N -0.224 120.284 120.500 0.013 0.000 2.328 66 R HA 0.020 4.358 4.340 -0.003 0.000 0.207 66 R C -0.415 175.722 176.300 -0.271 0.000 1.056 66 R CA 0.217 56.225 56.100 -0.152 0.000 1.016 66 R CB -0.559 29.597 30.300 -0.241 0.000 0.872 66 R HN 0.127 nan 8.270 nan 0.000 0.471 67 F N 1.851 121.797 119.950 -0.006 0.000 2.415 67 F HA 0.337 4.864 4.527 -0.001 0.000 0.348 67 F C 0.260 176.036 175.800 -0.038 0.000 1.119 67 F CA -0.414 57.576 58.000 -0.017 0.000 1.069 67 F CB 1.853 40.876 39.000 0.038 0.000 1.124 67 F HN 0.062 nan 8.300 nan 0.000 0.472 68 S N 1.496 117.238 115.700 0.069 0.000 2.550 68 S HA 0.914 5.382 4.470 -0.003 0.000 0.270 68 S C -0.781 173.777 174.600 -0.069 0.000 1.145 68 S CA -0.843 57.362 58.200 0.009 0.000 0.852 68 S CB 1.675 64.866 63.200 -0.016 0.000 1.119 68 S HN 0.909 nan 8.310 nan 0.000 0.465 69 G N 0.328 109.108 108.800 -0.033 0.000 2.533 69 G HA2 0.812 4.770 3.960 -0.003 0.000 0.304 69 G HA3 0.812 4.770 3.960 -0.003 0.000 0.304 69 G C -0.622 174.315 174.900 0.061 0.000 1.263 69 G CA -0.366 44.719 45.100 -0.026 0.000 0.964 69 G HN 1.692 nan 8.290 nan 0.000 0.479 70 S N -1.258 114.522 115.700 0.132 0.000 2.752 70 S HA 0.959 5.427 4.470 -0.003 0.000 0.284 70 S C -0.016 174.751 174.600 0.279 0.000 1.189 70 S CA 0.146 58.436 58.200 0.149 0.000 0.835 70 S CB 1.501 64.741 63.200 0.066 0.000 1.192 70 S HN 2.670 nan 8.310 nan 0.000 0.506 71 G N -0.336 108.578 108.800 0.190 0.000 2.423 71 G HA2 0.438 4.396 3.960 -0.003 0.000 0.684 71 G HA3 0.438 4.396 3.960 -0.003 0.000 0.684 71 G C -0.598 174.334 174.900 0.054 0.000 1.309 71 G CA 0.030 45.189 45.100 0.098 0.000 0.950 71 G HN 1.963 nan 8.290 nan 0.000 0.587 72 S N -1.531 113.954 115.700 -0.358 0.000 2.587 72 S HA 0.775 5.243 4.470 -0.003 0.000 0.269 72 S C 1.322 175.696 174.600 -0.378 0.000 1.154 72 S CA 1.184 59.286 58.200 -0.163 0.000 0.824 72 S CB 0.933 64.102 63.200 -0.052 0.000 1.118 72 S HN 2.962 nan 8.310 nan 0.000 0.462 73 G N 2.293 111.058 108.800 -0.058 0.000 4.011 73 G HA2 -0.399 3.559 3.960 -0.003 0.000 0.348 73 G HA3 -0.399 3.559 3.960 -0.003 0.000 0.348 73 G C 0.961 175.839 174.900 -0.036 0.000 1.310 73 G CA 2.180 47.265 45.100 -0.025 0.000 1.056 73 G HN 2.057 nan 8.290 nan 0.000 0.728 74 T N -2.656 111.756 114.554 -0.235 0.000 3.058 74 T HA 0.459 4.807 4.350 -0.003 0.000 0.278 74 T C 0.002 174.501 174.700 -0.336 0.000 0.974 74 T CA 1.070 63.088 62.100 -0.136 0.000 0.893 74 T CB 0.876 69.725 68.868 -0.031 0.000 1.138 74 T HN 0.619 nan 8.240 nan 0.000 0.529 75 D N 0.334 120.321 120.400 -0.687 0.000 2.308 75 D HA 0.610 5.248 4.640 -0.003 0.000 0.242 75 D C -1.274 174.529 176.300 -0.828 0.000 1.059 75 D CA -0.549 53.152 54.000 -0.499 0.000 0.830 75 D CB 0.835 41.477 40.800 -0.264 0.000 1.161 75 D HN 0.129 nan 8.370 nan 0.000 0.494 76 F N 0.990 121.016 119.950 0.127 0.000 2.629 76 F HA 0.647 5.174 4.527 -0.002 0.000 0.316 76 F C 0.005 175.975 175.800 0.283 0.000 1.081 76 F CA -0.696 57.431 58.000 0.211 0.000 0.954 76 F CB 2.641 41.791 39.000 0.250 0.000 1.337 76 F HN 0.052 nan 8.300 nan 0.000 0.474 77 T N 2.388 117.223 114.554 0.468 0.000 3.105 77 T HA 0.479 4.827 4.350 -0.003 0.000 0.321 77 T C -1.829 172.759 174.700 -0.186 0.000 1.135 77 T CA -0.436 61.758 62.100 0.157 0.000 1.053 77 T CB 1.773 70.665 68.868 0.041 0.000 1.133 77 T HN 0.498 nan 8.240 nan 0.000 0.463 78 L N 2.969 123.755 121.223 -0.729 0.000 2.309 78 L HA 0.768 5.106 4.340 -0.003 0.000 0.282 78 L C -0.367 176.184 176.870 -0.531 0.000 1.036 78 L CA -0.163 54.037 54.840 -1.067 0.000 0.806 78 L CB 0.964 41.868 42.059 -1.925 0.000 1.220 78 L HN 0.532 nan 8.230 nan 0.000 0.429 79 K N 5.347 125.533 120.400 -0.357 0.000 2.316 79 K HA 0.608 4.926 4.320 -0.003 0.000 0.251 79 K C -1.539 174.912 176.600 -0.248 0.000 0.934 79 K CA -0.653 55.481 56.287 -0.256 0.000 0.802 79 K CB 1.458 33.853 32.500 -0.175 0.000 1.171 79 K HN 0.738 nan 8.250 nan 0.000 0.426 80 I N 3.788 124.186 120.570 -0.286 0.000 2.583 80 I HA 0.028 4.197 4.170 -0.003 0.000 0.276 80 I C 1.089 177.024 176.117 -0.304 0.000 1.089 80 I CA -0.373 60.688 61.300 -0.398 0.000 1.103 80 I CB 1.655 39.413 38.000 -0.403 0.000 1.209 80 I HN 0.715 nan 8.210 nan 0.000 0.484 81 S N 4.285 119.827 115.700 -0.264 0.000 2.419 81 S HA -0.018 4.450 4.470 -0.003 0.000 0.233 81 S C 1.175 175.680 174.600 -0.159 0.000 1.016 81 S CA 0.778 58.870 58.200 -0.180 0.000 0.974 81 S CB -0.030 63.086 63.200 -0.140 0.000 0.786 81 S HN 0.643 nan 8.310 nan 0.000 0.492 82 R N 1.189 121.574 120.500 -0.192 0.000 2.681 82 R HA 0.422 4.761 4.340 -0.003 0.000 0.277 82 R C -1.281 174.934 176.300 -0.142 0.000 1.563 82 R CA -0.315 55.702 56.100 -0.138 0.000 1.673 82 R CB 1.439 31.675 30.300 -0.106 0.000 1.258 82 R HN 0.127 nan 8.270 nan 0.000 0.650 83 V N 1.820 121.654 119.914 -0.134 0.000 2.752 83 V HA -0.145 3.974 4.120 -0.003 0.000 0.306 83 V C 0.693 176.758 176.094 -0.048 0.000 1.099 83 V CA 0.993 63.237 62.300 -0.094 0.000 1.240 83 V CB 0.331 32.114 31.823 -0.067 0.000 0.887 83 V HN 0.567 nan 8.190 nan 0.000 0.499 84 E N 1.989 122.184 120.200 -0.009 0.000 2.392 84 E HA 0.643 4.991 4.350 -0.003 0.000 0.269 84 E C 0.808 177.427 176.600 0.031 0.000 0.924 84 E CA -0.354 56.051 56.400 0.009 0.000 0.784 84 E CB 1.829 31.544 29.700 0.024 0.000 1.292 84 E HN 0.564 nan 8.360 nan 0.000 0.447 85 A N 1.212 124.042 122.820 0.016 0.000 1.940 85 A HA -0.244 4.074 4.320 -0.003 0.000 0.219 85 A C 1.796 179.403 177.584 0.038 0.000 1.176 85 A CA 2.090 54.134 52.037 0.012 0.000 0.631 85 A CB -0.799 18.195 19.000 -0.010 0.000 0.814 85 A HN 0.769 nan 8.150 nan 0.000 0.446 86 E N -0.100 120.131 120.200 0.052 0.000 2.331 86 E HA -0.213 4.135 4.350 -0.003 0.000 0.199 86 E C 0.201 176.865 176.600 0.106 0.000 1.008 86 E CA 1.206 57.647 56.400 0.068 0.000 0.843 86 E CB -0.469 29.276 29.700 0.074 0.000 0.761 86 E HN 0.530 nan 8.360 nan 0.000 0.507 87 D N 0.910 121.404 120.400 0.156 0.000 2.363 87 D HA 0.002 4.640 4.640 -0.003 0.000 0.226 87 D C 0.281 176.703 176.300 0.204 0.000 1.020 87 D CA 0.113 54.267 54.000 0.257 0.000 0.892 87 D CB -0.069 40.939 40.800 0.346 0.000 0.900 87 D HN 0.175 nan 8.370 nan 0.000 0.531 88 L N 0.873 122.163 121.223 0.112 0.000 2.462 88 L HA 0.367 4.706 4.340 -0.003 0.000 0.272 88 L C 0.819 177.713 176.870 0.040 0.000 1.166 88 L CA 0.949 55.839 54.840 0.084 0.000 0.880 88 L CB 0.128 42.209 42.059 0.038 0.000 1.142 88 L HN 0.205 nan 8.230 nan 0.000 0.473 89 G N 3.063 111.893 108.800 0.051 0.000 2.332 89 G HA2 0.241 4.199 3.960 -0.003 0.000 0.265 89 G HA3 0.241 4.199 3.960 -0.003 0.000 0.265 89 G C -1.722 173.164 174.900 -0.023 0.000 1.329 89 G CA -0.223 44.864 45.100 -0.021 0.000 0.949 89 G HN 0.820 nan 8.290 nan 0.000 0.476 90 V N 0.313 120.144 119.914 -0.138 0.000 2.448 90 V HA 0.802 4.920 4.120 -0.003 0.000 0.295 90 V C -1.075 174.793 176.094 -0.377 0.000 1.025 90 V CA -1.014 61.166 62.300 -0.201 0.000 0.859 90 V CB 0.898 32.528 31.823 -0.321 0.000 0.988 90 V HN 0.675 nan 8.190 nan 0.000 0.431 91 F N 6.859 126.674 119.950 -0.225 0.000 2.394 91 F HA 0.677 5.203 4.527 -0.001 0.000 0.340 91 F C -0.258 175.469 175.800 -0.123 0.000 1.105 91 F CA -0.482 57.504 58.000 -0.023 0.000 1.124 91 F CB 1.319 40.415 39.000 0.161 0.000 1.145 91 F HN 0.362 nan 8.300 nan 0.000 0.505 92 F N 1.886 122.131 119.950 0.491 0.000 2.529 92 F HA 0.480 5.005 4.527 -0.003 0.000 0.320 92 F C -0.055 175.952 175.800 0.345 0.000 1.118 92 F CA -1.401 56.838 58.000 0.399 0.000 0.915 92 F CB 1.239 40.453 39.000 0.357 0.000 1.161 92 F HN 0.557 nan 8.300 nan 0.000 0.445 93 c N 0.693 119.427 118.600 0.223 0.000 2.405 93 c HA 0.880 5.448 4.570 -0.003 0.000 0.365 93 c C 0.224 174.213 174.090 -0.168 0.000 1.233 93 c CA -0.692 55.356 56.329 -0.467 0.000 2.230 93 c CB 0.828 42.720 42.510 -1.029 0.000 2.443 93 c HN 0.834 nan 8.230 nan 0.000 0.556 94 S N 0.962 116.468 115.700 -0.323 0.000 2.570 94 S HA 0.639 5.107 4.470 -0.003 0.000 0.286 94 S C -1.436 172.909 174.600 -0.425 0.000 1.099 94 S CA -0.246 57.748 58.200 -0.344 0.000 0.913 94 S CB 1.628 64.720 63.200 -0.180 0.000 1.085 94 S HN 1.034 nan 8.310 nan 0.000 0.480 95 Q N 1.841 121.411 119.800 -0.383 0.000 2.323 95 Q HA 0.516 4.854 4.340 -0.003 0.000 0.271 95 Q C -0.976 174.925 176.000 -0.164 0.000 1.048 95 Q CA -0.457 55.181 55.803 -0.276 0.000 0.792 95 Q CB 1.771 30.409 28.738 -0.168 0.000 1.280 95 Q HN 0.800 nan 8.270 nan 0.000 0.441 96 S N 0.949 116.615 115.700 -0.056 0.000 3.031 96 S HA 0.040 4.508 4.470 -0.003 0.000 0.253 96 S C 0.863 175.389 174.600 -0.123 0.000 0.996 96 S CA 0.361 58.534 58.200 -0.047 0.000 1.098 96 S CB 0.078 63.280 63.200 0.003 0.000 1.042 96 S HN 0.673 nan 8.310 nan 0.000 0.593 97 T N -0.159 114.347 114.554 -0.079 0.000 3.067 97 T HA 0.141 4.489 4.350 -0.003 0.000 0.261 97 T C 0.442 174.965 174.700 -0.296 0.000 1.110 97 T CA 0.420 62.453 62.100 -0.112 0.000 1.113 97 T CB -0.338 68.514 68.868 -0.026 0.000 0.917 97 T HN 0.567 nan 8.240 nan 0.000 0.499 98 H N -0.066 119.009 119.070 0.008 0.000 2.621 98 H HA 0.641 5.195 4.556 -0.003 0.000 0.360 98 H C -0.941 174.367 175.328 -0.033 0.000 1.163 98 H CA -0.802 55.236 56.048 -0.017 0.000 1.194 98 H CB 2.068 31.819 29.762 -0.019 0.000 1.649 98 H HN 0.034 nan 8.280 nan 0.000 0.532 99 V N 4.205 124.179 119.914 0.100 0.000 2.435 99 V HA 0.236 4.354 4.120 -0.003 0.000 0.290 99 V C -1.523 174.590 176.094 0.032 0.000 1.030 99 V CA -1.289 61.034 62.300 0.038 0.000 0.881 99 V CB 1.469 33.302 31.823 0.017 0.000 0.983 99 V HN 0.682 nan 8.190 nan 0.000 0.445 100 P HA 0.352 nan 4.420 nan 0.000 0.276 100 P C -0.587 176.715 177.300 0.003 0.000 1.244 100 P CA -0.793 62.313 63.100 0.011 0.000 0.801 100 P CB 0.864 32.572 31.700 0.014 0.000 1.006 101 R N 0.396 120.884 120.500 -0.021 0.000 2.590 101 R HA 0.391 4.729 4.340 -0.003 0.000 0.274 101 R C -0.139 176.091 176.300 -0.117 0.000 1.061 101 R CA -0.247 55.801 56.100 -0.086 0.000 1.081 101 R CB -0.336 29.895 30.300 -0.115 0.000 0.984 101 R HN 0.612 nan 8.270 nan 0.000 0.448 102 T N -0.389 114.034 114.554 -0.219 0.000 2.916 102 T HA 0.650 4.998 4.350 -0.003 0.000 0.292 102 T C -0.672 173.791 174.700 -0.394 0.000 1.055 102 T CA -0.835 61.172 62.100 -0.155 0.000 1.009 102 T CB 1.250 70.103 68.868 -0.025 0.000 1.118 102 T HN 0.431 nan 8.240 nan 0.000 0.497 103 F N 0.023 119.954 119.950 -0.031 0.000 2.538 103 F HA 0.724 5.248 4.527 -0.004 0.000 0.325 103 F C 1.110 176.936 175.800 0.044 0.000 1.066 103 F CA -0.810 57.179 58.000 -0.018 0.000 0.946 103 F CB 1.601 40.522 39.000 -0.131 0.000 1.199 103 F HN 1.023 nan 8.300 nan 0.000 0.473 104 G N 0.046 109.019 108.800 0.288 0.000 2.634 104 G HA2 0.380 4.338 3.960 -0.003 0.000 0.255 104 G HA3 0.380 4.338 3.960 -0.003 0.000 0.255 104 G C 0.994 176.114 174.900 0.367 0.000 1.205 104 G CA -0.229 45.027 45.100 0.260 0.000 0.884 104 G HN 0.945 nan 8.290 nan 0.000 0.549 105 G N -1.125 107.840 108.800 0.276 0.000 2.470 105 G HA2 0.429 4.387 3.960 -0.003 0.000 0.220 105 G HA3 0.429 4.387 3.960 -0.003 0.000 0.220 105 G C 1.017 176.129 174.900 0.353 0.000 1.121 105 G CA 1.053 46.319 45.100 0.276 0.000 0.766 105 G HN 2.034 nan 8.290 nan 0.000 0.553 106 G N -2.439 106.537 108.800 0.295 0.000 2.650 106 G HA2 0.226 4.184 3.960 -0.003 0.000 0.686 106 G HA3 0.226 4.184 3.960 -0.003 0.000 0.686 106 G C -0.683 174.216 174.900 -0.003 0.000 1.205 106 G CA -0.346 44.731 45.100 -0.037 0.000 0.781 106 G HN 0.619 nan 8.290 nan 0.000 0.648 107 T N 1.892 116.428 114.554 -0.029 0.000 2.881 107 T HA 0.556 4.904 4.350 -0.003 0.000 0.291 107 T C 0.237 174.991 174.700 0.090 0.000 0.990 107 T CA -0.649 61.490 62.100 0.065 0.000 0.976 107 T CB 1.183 70.118 68.868 0.111 0.000 0.970 107 T HN 0.817 nan 8.240 nan 0.000 0.438 108 K N 3.825 124.266 120.400 0.067 0.000 2.276 108 K HA 0.493 4.811 4.320 -0.003 0.000 0.285 108 K C -0.529 176.149 176.600 0.130 0.000 1.062 108 K CA -0.721 55.620 56.287 0.091 0.000 0.918 108 K CB 1.281 33.818 32.500 0.062 0.000 1.055 108 K HN 0.484 nan 8.250 nan 0.000 0.477 109 L N 3.205 124.547 121.223 0.198 0.000 2.257 109 L HA 0.247 4.586 4.340 -0.003 0.000 0.290 109 L C -0.502 176.459 176.870 0.151 0.000 1.044 109 L CA -0.287 54.660 54.840 0.178 0.000 0.810 109 L CB 0.982 43.220 42.059 0.297 0.000 1.193 109 L HN 0.857 nan 8.230 nan 0.000 0.425 110 E N 5.389 125.668 120.200 0.132 0.000 2.179 110 E HA 0.306 4.655 4.350 -0.003 0.000 0.275 110 E C -0.957 175.713 176.600 0.115 0.000 0.945 110 E CA -0.949 55.545 56.400 0.158 0.000 0.792 110 E CB 1.450 31.289 29.700 0.231 0.000 1.125 110 E HN 0.501 nan 8.360 nan 0.000 0.397 111 I N 4.212 124.824 120.570 0.069 0.000 2.352 111 I HA 0.151 4.319 4.170 -0.003 0.000 0.290 111 I C 0.415 176.482 176.117 -0.083 0.000 1.036 111 I CA -0.195 61.097 61.300 -0.013 0.000 1.336 111 I CB 0.717 38.677 38.000 -0.067 0.000 1.407 111 I HN 0.466 nan 8.210 nan 0.000 0.497 112 K N 7.468 127.827 120.400 -0.069 0.000 2.298 112 K HA 0.451 4.769 4.320 -0.003 0.000 0.280 112 K C 0.133 176.546 176.600 -0.313 0.000 1.032 112 K CA -0.420 55.790 56.287 -0.128 0.000 0.958 112 K CB 1.211 33.724 32.500 0.020 0.000 0.978 112 K HN 0.654 nan 8.250 nan 0.000 0.472 113 R N 0.029 120.178 120.500 -0.585 0.000 2.781 113 R HA 0.583 4.922 4.340 -0.003 0.000 0.269 113 R C -1.275 174.924 176.300 -0.168 0.000 1.025 113 R CA -1.052 54.813 56.100 -0.391 0.000 0.914 113 R CB 0.977 30.990 30.300 -0.479 0.000 1.236 113 R HN 0.522 nan 8.270 nan 0.000 0.465 114 A N 1.399 124.202 122.820 -0.028 0.000 2.531 114 A HA 0.130 4.448 4.320 -0.003 0.000 0.236 114 A C -0.396 177.320 177.584 0.221 0.000 1.062 114 A CA -0.016 52.077 52.037 0.093 0.000 0.760 114 A CB -0.106 18.931 19.000 0.061 0.000 0.995 114 A HN 0.692 nan 8.150 nan 0.000 0.501 115 D N 0.693 121.266 120.400 0.289 0.000 2.488 115 D HA 0.386 5.025 4.640 -0.003 0.000 0.238 115 D C 0.160 176.624 176.300 0.274 0.000 1.138 115 D CA 1.471 55.690 54.000 0.364 0.000 0.873 115 D CB 0.863 41.828 40.800 0.275 0.000 1.183 115 D HN 0.720 nan 8.370 nan 0.000 0.458 116 A N 1.307 124.307 122.820 0.299 0.000 2.381 116 A HA 0.650 4.968 4.320 -0.003 0.000 0.299 116 A C -0.372 177.239 177.584 0.046 0.000 1.049 116 A CA -0.733 51.406 52.037 0.170 0.000 0.715 116 A CB 1.506 20.605 19.000 0.165 0.000 1.222 116 A HN 0.536 nan 8.150 nan 0.000 0.428 117 A N 4.289 127.102 122.820 -0.011 0.000 2.401 117 A HA 0.702 5.020 4.320 -0.003 0.000 0.259 117 A C -2.039 175.493 177.584 -0.087 0.000 1.103 117 A CA -1.318 50.631 52.037 -0.147 0.000 0.789 117 A CB -0.294 18.682 19.000 -0.041 0.000 1.035 117 A HN 0.645 nan 8.150 nan 0.000 0.491 118 P HA 0.131 nan 4.420 nan 0.000 0.270 118 P C -0.371 176.919 177.300 -0.018 0.000 1.223 118 P CA 0.138 63.216 63.100 -0.037 0.000 0.785 118 P CB 0.538 32.033 31.700 -0.342 0.000 0.923 119 T N 1.352 115.935 114.554 0.049 0.000 2.767 119 T HA 0.347 4.695 4.350 -0.003 0.000 0.284 119 T C -0.012 174.716 174.700 0.046 0.000 0.973 119 T CA -0.356 61.769 62.100 0.041 0.000 0.996 119 T CB 0.557 69.464 68.868 0.064 0.000 0.927 119 T HN 0.094 nan 8.240 nan 0.000 0.456 120 V N 3.124 123.046 119.914 0.013 0.000 2.547 120 V HA 0.668 4.786 4.120 -0.003 0.000 0.299 120 V C 0.047 176.163 176.094 0.037 0.000 1.040 120 V CA -0.693 61.615 62.300 0.014 0.000 0.913 120 V CB 1.948 33.732 31.823 -0.064 0.000 0.992 120 V HN 0.910 nan 8.190 nan 0.000 0.449 121 S N 3.972 119.731 115.700 0.098 0.000 2.547 121 S HA 0.691 5.159 4.470 -0.003 0.000 0.281 121 S C -0.768 173.803 174.600 -0.048 0.000 1.118 121 S CA -0.391 57.832 58.200 0.038 0.000 0.947 121 S CB 1.829 65.202 63.200 0.288 0.000 1.053 121 S HN 0.685 nan 8.310 nan 0.000 0.482 122 I N 2.737 123.126 120.570 -0.302 0.000 2.530 122 I HA 0.654 4.822 4.170 -0.003 0.000 0.297 122 I C -1.916 173.894 176.117 -0.511 0.000 1.011 122 I CA -1.053 60.148 61.300 -0.164 0.000 1.107 122 I CB 1.020 39.046 38.000 0.044 0.000 1.285 122 I HN 0.565 nan 8.210 nan 0.000 0.436 123 F N 6.899 126.853 119.950 0.006 0.000 2.539 123 F HA 0.517 5.042 4.527 -0.002 0.000 0.328 123 F C -2.333 173.378 175.800 -0.148 0.000 1.148 123 F CA -2.048 55.888 58.000 -0.107 0.000 0.940 123 F CB 1.355 40.278 39.000 -0.128 0.000 1.194 123 F HN 0.246 nan 8.300 nan 0.000 0.438 124 P HA 0.173 nan 4.420 nan 0.000 0.271 124 P C -2.534 174.634 177.300 -0.221 0.000 1.244 124 P CA -0.938 61.945 63.100 -0.362 0.000 0.793 124 P CB 0.155 31.450 31.700 -0.676 0.000 0.984 125 P HA 0.052 nan 4.420 nan 0.000 0.269 125 P C -0.320 176.864 177.300 -0.193 0.000 1.215 125 P CA 0.073 62.977 63.100 -0.326 0.000 0.780 125 P CB 0.257 31.613 31.700 -0.573 0.000 0.898 126 S N 0.184 115.806 115.700 -0.131 0.000 2.632 126 S HA 0.208 4.676 4.470 -0.003 0.000 0.271 126 S C 1.204 175.765 174.600 -0.065 0.000 1.260 126 S CA -0.337 57.816 58.200 -0.079 0.000 1.010 126 S CB 0.812 63.977 63.200 -0.058 0.000 0.965 126 S HN 0.281 nan 8.310 nan 0.000 0.534 127 S N 1.432 117.110 115.700 -0.037 0.000 2.383 127 S HA -0.139 4.329 4.470 -0.003 0.000 0.229 127 S C 1.669 176.257 174.600 -0.021 0.000 1.030 127 S CA 1.852 60.040 58.200 -0.020 0.000 1.002 127 S CB -0.604 62.591 63.200 -0.008 0.000 0.829 127 S HN 0.851 nan 8.310 nan 0.000 0.467 128 E N 1.212 121.397 120.200 -0.025 0.000 2.077 128 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 128 E C 2.152 178.734 176.600 -0.030 0.000 0.989 128 E CA 1.099 57.485 56.400 -0.023 0.000 0.800 128 E CB -0.228 29.459 29.700 -0.023 0.000 0.746 128 E HN 0.586 nan 8.360 nan 0.000 0.452 129 Q N 0.388 120.160 119.800 -0.046 0.000 2.079 129 Q HA -0.140 4.199 4.340 -0.003 0.000 0.200 129 Q C 2.109 178.079 176.000 -0.050 0.000 0.974 129 Q CA 1.027 56.797 55.803 -0.055 0.000 0.840 129 Q CB -0.073 28.615 28.738 -0.083 0.000 0.898 129 Q HN 0.290 nan 8.270 nan 0.000 0.430 130 L N 0.151 121.343 121.223 -0.051 0.000 2.013 130 L HA -0.229 4.109 4.340 -0.003 0.000 0.212 130 L C 2.537 179.405 176.870 -0.004 0.000 1.073 130 L CA 1.777 56.603 54.840 -0.023 0.000 0.753 130 L CB -0.898 41.161 42.059 0.000 0.000 0.890 130 L HN 0.293 nan 8.230 nan 0.000 0.432 131 T N -0.602 113.949 114.554 -0.005 0.000 2.737 131 T HA -0.198 4.150 4.350 -0.003 0.000 0.269 131 T C 1.982 176.680 174.700 -0.003 0.000 1.040 131 T CA 1.729 63.829 62.100 -0.000 0.000 1.142 131 T CB -0.305 68.561 68.868 -0.003 0.000 0.861 131 T HN 0.574 nan 8.240 nan 0.000 0.456 132 S N 0.254 115.948 115.700 -0.010 0.000 2.555 132 S HA 0.262 4.730 4.470 -0.003 0.000 0.230 132 S C 1.825 176.421 174.600 -0.006 0.000 0.978 132 S CA 0.815 59.009 58.200 -0.010 0.000 0.934 132 S CB -0.319 62.872 63.200 -0.016 0.000 0.766 132 S HN 0.780 nan 8.310 nan 0.000 0.533 133 G N -0.433 108.365 108.800 -0.003 0.000 2.176 133 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.232 133 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.232 133 G C 0.294 175.194 174.900 0.001 0.000 0.986 133 G CA -0.201 44.902 45.100 0.005 0.000 0.643 133 G HN 1.131 nan 8.290 nan 0.000 0.522 134 G N -1.044 107.745 108.800 -0.018 0.000 2.735 134 G HA2 0.979 4.937 3.960 -0.003 0.000 0.301 134 G HA3 0.979 4.937 3.960 -0.003 0.000 0.301 134 G C -0.484 174.371 174.900 -0.075 0.000 1.279 134 G CA -0.075 45.004 45.100 -0.036 0.000 1.019 134 G HN 1.755 nan 8.290 nan 0.000 0.497 135 A N -0.187 122.564 122.820 -0.116 0.000 2.500 135 A HA 0.672 4.990 4.320 -0.003 0.000 0.288 135 A C -0.647 176.786 177.584 -0.251 0.000 1.045 135 A CA -0.411 51.482 52.037 -0.242 0.000 0.830 135 A CB 1.131 19.935 19.000 -0.328 0.000 1.337 135 A HN 0.892 nan 8.150 nan 0.000 0.400 136 S N 1.037 116.583 115.700 -0.258 0.000 2.478 136 S HA 0.618 5.086 4.470 -0.003 0.000 0.312 136 S C -0.219 174.241 174.600 -0.233 0.000 1.094 136 S CA -0.531 57.535 58.200 -0.222 0.000 1.081 136 S CB 1.528 64.635 63.200 -0.155 0.000 1.007 136 S HN 0.763 nan 8.310 nan 0.000 0.475 137 V N 3.746 123.517 119.914 -0.238 0.000 2.427 137 V HA 0.538 4.656 4.120 -0.003 0.000 0.286 137 V C -0.134 175.973 176.094 0.023 0.000 1.034 137 V CA -0.606 61.646 62.300 -0.079 0.000 0.893 137 V CB 1.426 33.239 31.823 -0.017 0.000 0.982 137 V HN 0.652 nan 8.190 nan 0.000 0.452 138 V N 3.442 123.450 119.914 0.156 0.000 2.628 138 V HA 0.536 4.654 4.120 -0.003 0.000 0.306 138 V C -0.388 175.814 176.094 0.178 0.000 1.045 138 V CA -0.495 61.853 62.300 0.081 0.000 0.905 138 V CB 1.959 33.646 31.823 -0.227 0.000 0.997 138 V HN 1.025 nan 8.190 nan 0.000 0.436 139 c N 5.443 124.093 118.600 0.083 0.000 2.481 139 c HA 0.758 5.326 4.570 -0.003 0.000 0.324 139 c C -1.170 172.891 174.090 -0.049 0.000 1.170 139 c CA -0.604 55.731 56.329 0.011 0.000 1.361 139 c CB 0.261 42.719 42.510 -0.088 0.000 1.977 139 c HN 0.670 nan 8.230 nan 0.000 0.459 140 F N 5.768 125.822 119.950 0.174 0.000 2.436 140 F HA 0.698 5.223 4.527 -0.003 0.000 0.340 140 F C -0.149 175.680 175.800 0.048 0.000 1.113 140 F CA -1.012 57.058 58.000 0.116 0.000 1.022 140 F CB 1.503 40.604 39.000 0.170 0.000 1.128 140 F HN 0.267 nan 8.300 nan 0.000 0.466 141 L N 4.097 125.459 121.223 0.232 0.000 2.324 141 L HA 0.395 4.733 4.340 -0.003 0.000 0.274 141 L C -0.635 176.418 176.870 0.305 0.000 1.012 141 L CA -0.329 54.556 54.840 0.076 0.000 0.859 141 L CB 0.838 42.749 42.059 -0.247 0.000 1.224 141 L HN 0.491 nan 8.230 nan 0.000 0.429 142 N N 2.107 120.971 118.700 0.273 0.000 2.417 142 N HA 0.458 5.196 4.740 -0.003 0.000 0.300 142 N C -0.552 175.144 175.510 0.311 0.000 1.102 142 N CA -0.893 52.322 53.050 0.275 0.000 0.886 142 N CB 0.772 39.332 38.487 0.121 0.000 1.203 142 N HN 0.537 nan 8.380 nan 0.000 0.496 143 N N 0.134 118.953 118.700 0.198 0.000 2.708 143 N HA -0.205 4.533 4.740 -0.003 0.000 0.255 143 N C -1.478 174.148 175.510 0.193 0.000 1.046 143 N CA 0.165 53.281 53.050 0.111 0.000 0.715 143 N CB -1.465 37.072 38.487 0.083 0.000 0.895 143 N HN 0.354 nan 8.380 nan 0.000 0.545 144 F N -1.488 118.534 119.950 0.120 0.000 2.561 144 F HA 0.825 5.350 4.527 -0.003 0.000 0.321 144 F C -0.480 175.516 175.800 0.326 0.000 1.065 144 F CA -1.545 56.501 58.000 0.077 0.000 0.934 144 F CB 1.127 40.047 39.000 -0.135 0.000 1.215 144 F HN 0.023 nan 8.300 nan 0.000 0.471 145 Y N 3.361 123.844 120.300 0.306 0.000 2.441 145 Y HA 0.552 5.100 4.550 -0.003 0.000 0.334 145 Y C -2.944 173.247 175.900 0.484 0.000 1.061 145 Y CA -2.439 55.884 58.100 0.371 0.000 1.032 145 Y CB 2.586 41.182 38.460 0.227 0.000 1.266 145 Y HN 0.544 nan 8.280 nan 0.000 0.441 146 P HA 0.081 nan 4.420 nan 0.000 0.277 146 P C -0.120 177.141 177.300 -0.064 0.000 1.276 146 P CA -0.093 62.555 63.100 -0.754 0.000 0.788 146 P CB 1.407 32.728 31.700 -0.633 0.000 1.114 147 K N -0.380 119.795 120.400 -0.375 0.000 2.148 147 K HA -0.071 4.247 4.320 -0.003 0.000 0.204 147 K C 0.275 177.013 176.600 0.229 0.000 1.050 147 K CA 0.837 56.911 56.287 -0.355 0.000 0.942 147 K CB -0.359 31.522 32.500 -1.032 0.000 0.724 147 K HN 0.386 nan 8.250 nan 0.000 0.446 148 D N 1.299 121.718 120.400 0.032 0.000 2.533 148 D HA 0.008 4.646 4.640 -0.003 0.000 0.236 148 D C -0.162 176.244 176.300 0.177 0.000 1.137 148 D CA 0.995 55.043 54.000 0.079 0.000 0.867 148 D CB 0.665 41.426 40.800 -0.065 0.000 1.170 148 D HN 0.274 nan 8.370 nan 0.000 0.474 149 I N 1.654 122.376 120.570 0.254 0.000 2.763 149 I HA 0.132 4.300 4.170 -0.003 0.000 0.292 149 I C -1.867 174.315 176.117 0.109 0.000 1.610 149 I CA -0.689 60.695 61.300 0.139 0.000 1.002 149 I CB 2.193 40.217 38.000 0.041 0.000 1.416 149 I HN 0.171 nan 8.210 nan 0.000 0.479 150 N N 5.078 123.787 118.700 0.014 0.000 2.314 150 N HA 0.649 5.387 4.740 -0.003 0.000 0.294 150 N C -2.038 173.433 175.510 -0.065 0.000 1.029 150 N CA -0.433 52.622 53.050 0.008 0.000 0.845 150 N CB 2.429 40.924 38.487 0.014 0.000 1.321 150 N HN 0.410 nan 8.380 nan 0.000 0.481 151 V N 3.629 123.504 119.914 -0.065 0.000 2.448 151 V HA 0.520 4.638 4.120 -0.003 0.000 0.295 151 V C -0.966 175.073 176.094 -0.091 0.000 1.025 151 V CA -0.681 61.536 62.300 -0.138 0.000 0.859 151 V CB 1.099 32.811 31.823 -0.185 0.000 0.988 151 V HN 0.746 nan 8.190 nan 0.000 0.431 152 K N 5.978 126.289 120.400 -0.148 0.000 2.292 152 K HA 0.431 4.749 4.320 -0.003 0.000 0.257 152 K C -1.695 174.819 176.600 -0.143 0.000 0.940 152 K CA -0.628 55.619 56.287 -0.066 0.000 0.811 152 K CB 1.323 33.795 32.500 -0.046 0.000 1.120 152 K HN 0.710 nan 8.250 nan 0.000 0.428 153 W N 3.438 124.722 121.300 -0.027 0.000 2.469 153 W HA 0.377 5.035 4.660 -0.003 0.000 0.320 153 W C -0.220 176.264 176.519 -0.058 0.000 1.086 153 W CA -0.477 56.850 57.345 -0.030 0.000 1.211 153 W CB 1.385 30.840 29.460 -0.007 0.000 1.298 153 W HN 0.286 nan 8.180 nan 0.000 0.525 154 K N 3.696 124.184 120.400 0.145 0.000 2.426 154 K HA 0.523 4.842 4.320 -0.003 0.000 0.254 154 K C -1.323 175.233 176.600 -0.072 0.000 0.936 154 K CA -1.006 55.288 56.287 0.010 0.000 0.801 154 K CB 1.963 34.432 32.500 -0.052 0.000 1.139 154 K HN 0.186 nan 8.250 nan 0.000 0.424 155 I N 2.938 123.399 120.570 -0.182 0.000 2.362 155 I HA 0.108 4.276 4.170 -0.003 0.000 0.289 155 I C -0.143 175.754 176.117 -0.367 0.000 0.994 155 I CA -0.134 60.910 61.300 -0.427 0.000 1.158 155 I CB 1.376 39.047 38.000 -0.548 0.000 1.315 155 I HN 0.621 nan 8.210 nan 0.000 0.451 156 D N 5.676 125.868 120.400 -0.346 0.000 2.701 156 D HA -0.216 4.422 4.640 -0.003 0.000 0.235 156 D C 1.270 177.490 176.300 -0.134 0.000 1.155 156 D CA 1.492 55.378 54.000 -0.190 0.000 0.649 156 D CB -0.777 39.968 40.800 -0.090 0.000 1.050 156 D HN 1.150 nan 8.370 nan 0.000 0.425 157 G N -0.941 107.778 108.800 -0.134 0.000 2.179 157 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.260 157 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.260 157 G C 0.312 175.166 174.900 -0.078 0.000 0.977 157 G CA 0.693 45.738 45.100 -0.091 0.000 0.641 157 G HN 0.808 nan 8.290 nan 0.000 0.533 158 S N 0.117 115.759 115.700 -0.096 0.000 2.451 158 S HA 0.518 4.986 4.470 -0.003 0.000 0.301 158 S C 0.170 174.736 174.600 -0.057 0.000 1.116 158 S CA 0.031 58.188 58.200 -0.072 0.000 1.093 158 S CB 1.281 64.434 63.200 -0.079 0.000 1.017 158 S HN 0.519 nan 8.310 nan 0.000 0.482 159 E N 3.072 123.257 120.200 -0.025 0.000 2.480 159 E HA 0.019 4.367 4.350 -0.003 0.000 0.258 159 E C -0.242 176.368 176.600 0.015 0.000 0.984 159 E CA -0.127 56.277 56.400 0.008 0.000 0.930 159 E CB 0.442 30.150 29.700 0.013 0.000 0.936 159 E HN 0.372 nan 8.360 nan 0.000 0.466 160 R N 3.110 123.644 120.500 0.057 0.000 2.254 160 R HA 0.097 4.436 4.340 -0.003 0.000 0.318 160 R C 0.311 176.647 176.300 0.061 0.000 1.031 160 R CA 0.199 56.322 56.100 0.039 0.000 0.905 160 R CB 0.796 31.121 30.300 0.042 0.000 1.050 160 R HN 0.650 nan 8.270 nan 0.000 0.456 161 Q N 1.849 121.668 119.800 0.031 0.000 2.281 161 Q HA 0.138 4.476 4.340 -0.003 0.000 0.215 161 Q C -0.461 175.556 176.000 0.028 0.000 0.867 161 Q CA 0.065 55.891 55.803 0.039 0.000 0.940 161 Q CB 0.468 29.224 28.738 0.030 0.000 1.111 161 Q HN 0.643 nan 8.270 nan 0.000 0.513 162 N N -2.264 116.439 118.700 0.005 0.000 2.357 162 N HA 0.497 5.235 4.740 -0.003 0.000 0.284 162 N C 0.261 175.748 175.510 -0.039 0.000 1.236 162 N CA -0.095 52.952 53.050 -0.005 0.000 0.774 162 N CB 1.572 40.059 38.487 -0.000 0.000 1.534 162 N HN -0.042 nan 8.380 nan 0.000 0.478 163 G N -1.489 107.286 108.800 -0.042 0.000 2.157 163 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.239 163 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.239 163 G C -0.777 174.051 174.900 -0.120 0.000 0.982 163 G CA 0.224 45.279 45.100 -0.074 0.000 0.650 163 G HN 0.709 nan 8.290 nan 0.000 0.527 164 V N 2.270 122.133 119.914 -0.085 0.000 2.370 164 V HA 0.670 4.788 4.120 -0.003 0.000 0.283 164 V C 0.139 176.238 176.094 0.008 0.000 1.023 164 V CA -0.931 61.321 62.300 -0.080 0.000 0.857 164 V CB 1.657 33.472 31.823 -0.014 0.000 0.985 164 V HN 0.211 nan 8.190 nan 0.000 0.443 165 L N 4.935 126.166 121.223 0.013 0.000 2.329 165 L HA 0.583 4.921 4.340 -0.003 0.000 0.279 165 L C -0.095 176.833 176.870 0.097 0.000 1.014 165 L CA -0.162 54.714 54.840 0.060 0.000 0.814 165 L CB 1.591 43.675 42.059 0.041 0.000 1.257 165 L HN 0.694 nan 8.230 nan 0.000 0.424 166 N N 1.002 119.784 118.700 0.137 0.000 2.272 166 N HA 0.593 5.331 4.740 -0.003 0.000 0.305 166 N C -1.062 174.565 175.510 0.196 0.000 1.103 166 N CA -0.411 52.717 53.050 0.129 0.000 0.791 166 N CB 2.606 41.180 38.487 0.145 0.000 1.356 166 N HN 0.469 nan 8.380 nan 0.000 0.486 167 S N 1.008 116.786 115.700 0.130 0.000 2.548 167 S HA 0.592 5.060 4.470 -0.003 0.000 0.276 167 S C -2.031 172.704 174.600 0.226 0.000 1.129 167 S CA -0.669 57.695 58.200 0.274 0.000 0.931 167 S CB 0.542 63.861 63.200 0.198 0.000 1.068 167 S HN 0.474 nan 8.310 nan 0.000 0.480 168 W N 2.159 123.549 121.300 0.149 0.000 2.689 168 W HA 0.564 5.222 4.660 -0.003 0.000 0.340 168 W C 0.476 177.082 176.519 0.146 0.000 1.060 168 W CA -0.740 56.710 57.345 0.174 0.000 1.218 168 W CB 0.761 30.322 29.460 0.168 0.000 1.410 168 W HN 0.677 nan 8.180 nan 0.000 0.528 169 T N -1.662 113.113 114.554 0.367 0.000 2.902 169 T HA 0.311 4.659 4.350 -0.003 0.000 0.280 169 T C -0.252 174.610 174.700 0.270 0.000 0.992 169 T CA -0.609 61.631 62.100 0.232 0.000 1.015 169 T CB 1.776 70.721 68.868 0.128 0.000 1.044 169 T HN 0.316 nan 8.240 nan 0.000 0.520 170 D N -0.330 120.170 120.400 0.166 0.000 2.411 170 D HA 0.111 4.749 4.640 -0.003 0.000 0.251 170 D C 0.086 176.384 176.300 -0.003 0.000 1.201 170 D CA -0.507 53.584 54.000 0.151 0.000 0.996 170 D CB 0.803 41.655 40.800 0.087 0.000 1.101 170 D HN 0.684 nan 8.370 nan 0.000 0.504 171 Q N 0.765 120.469 119.800 -0.159 0.000 2.300 171 Q HA -0.022 4.316 4.340 -0.003 0.000 0.280 171 Q C -0.514 175.324 176.000 -0.269 0.000 1.033 171 Q CA -0.045 55.437 55.803 -0.535 0.000 0.903 171 Q CB 0.507 28.954 28.738 -0.485 0.000 1.195 171 Q HN 0.320 nan 8.270 nan 0.000 0.386 172 D N 2.505 122.737 120.400 -0.279 0.000 2.346 172 D HA -0.030 4.608 4.640 -0.003 0.000 0.260 172 D C 0.816 177.038 176.300 -0.129 0.000 1.252 172 D CA 0.370 54.276 54.000 -0.156 0.000 0.895 172 D CB 0.972 41.690 40.800 -0.137 0.000 1.097 172 D HN 0.739 nan 8.370 nan 0.000 0.489 173 S N 4.551 120.201 115.700 -0.084 0.000 2.380 173 S HA -0.317 4.151 4.470 -0.003 0.000 0.229 173 S C 1.551 176.115 174.600 -0.060 0.000 1.050 173 S CA 1.614 59.778 58.200 -0.060 0.000 1.100 173 S CB -0.448 62.731 63.200 -0.034 0.000 0.984 173 S HN 0.728 nan 8.310 nan 0.000 0.434 174 K N 0.538 120.906 120.400 -0.054 0.000 2.505 174 K HA 0.215 4.533 4.320 -0.003 0.000 0.192 174 K C 0.827 177.391 176.600 -0.060 0.000 1.025 174 K CA 1.150 57.408 56.287 -0.048 0.000 1.086 174 K CB 0.064 32.543 32.500 -0.036 0.000 0.840 174 K HN 0.424 nan 8.250 nan 0.000 0.514 175 D N -0.420 119.931 120.400 -0.083 0.000 2.331 175 D HA 0.060 4.698 4.640 -0.003 0.000 0.300 175 D C -0.222 176.000 176.300 -0.129 0.000 1.090 175 D CA 0.604 54.549 54.000 -0.090 0.000 0.905 175 D CB 0.803 41.554 40.800 -0.082 0.000 1.600 175 D HN 0.071 nan 8.370 nan 0.000 0.511 176 S N -0.449 115.147 115.700 -0.173 0.000 3.361 176 S HA -0.161 4.307 4.470 -0.003 0.000 0.288 176 S C 0.441 174.885 174.600 -0.260 0.000 1.269 176 S CA 1.085 59.141 58.200 -0.240 0.000 0.976 176 S CB -2.388 60.658 63.200 -0.257 0.000 1.162 176 S HN 0.679 nan 8.310 nan 0.000 0.643 177 T N -1.420 112.997 114.554 -0.229 0.000 2.919 177 T HA 0.814 5.162 4.350 -0.003 0.000 0.282 177 T C -0.434 174.020 174.700 -0.410 0.000 1.020 177 T CA -0.663 61.352 62.100 -0.142 0.000 0.994 177 T CB 1.284 70.128 68.868 -0.039 0.000 1.180 177 T HN 0.141 nan 8.240 nan 0.000 0.566 178 Y N -0.962 119.122 120.300 -0.359 0.000 2.630 178 Y HA 0.750 5.298 4.550 -0.003 0.000 0.337 178 Y C 0.416 175.940 175.900 -0.627 0.000 1.051 178 Y CA -1.004 56.826 58.100 -0.450 0.000 1.121 178 Y CB 2.420 40.594 38.460 -0.476 0.000 1.299 178 Y HN 0.817 nan 8.280 nan 0.000 0.498 179 S N 1.518 117.199 115.700 -0.032 0.000 2.588 179 S HA 0.852 5.320 4.470 -0.003 0.000 0.275 179 S C -1.154 173.637 174.600 0.319 0.000 1.130 179 S CA -0.943 57.389 58.200 0.220 0.000 0.855 179 S CB 1.986 65.250 63.200 0.108 0.000 1.116 179 S HN 0.634 nan 8.310 nan 0.000 0.472 180 M N -0.061 119.729 119.600 0.316 0.000 2.682 180 M HA 0.762 5.240 4.480 -0.003 0.000 0.272 180 M C -1.476 174.912 176.300 0.147 0.000 1.232 180 M CA -0.738 54.617 55.300 0.092 0.000 0.849 180 M CB 2.016 34.423 32.600 -0.322 0.000 1.695 180 M HN 0.529 nan 8.290 nan 0.000 0.481 181 S N 0.596 116.361 115.700 0.108 0.000 2.500 181 S HA 0.775 5.244 4.470 -0.003 0.000 0.301 181 S C -0.930 173.717 174.600 0.079 0.000 1.092 181 S CA -0.639 57.693 58.200 0.221 0.000 1.030 181 S CB 1.862 65.261 63.200 0.331 0.000 1.031 181 S HN 0.827 nan 8.310 nan 0.000 0.483 182 S N 1.757 117.527 115.700 0.116 0.000 2.596 182 S HA 0.662 5.130 4.470 -0.003 0.000 0.318 182 S C -0.971 173.819 174.600 0.316 0.000 1.097 182 S CA -0.406 57.931 58.200 0.227 0.000 1.080 182 S CB 0.785 64.154 63.200 0.282 0.000 0.991 182 S HN 0.805 nan 8.310 nan 0.000 0.471 183 T N 5.242 119.887 114.554 0.152 0.000 2.792 183 T HA 0.466 4.815 4.350 -0.003 0.000 0.280 183 T C -1.040 173.508 174.700 -0.253 0.000 0.990 183 T CA -0.444 61.645 62.100 -0.018 0.000 0.960 183 T CB 1.149 69.995 68.868 -0.037 0.000 0.939 183 T HN 0.510 nan 8.240 nan 0.000 0.439 184 L N 4.057 124.929 121.223 -0.586 0.000 2.276 184 L HA 0.539 4.877 4.340 -0.003 0.000 0.286 184 L C -0.301 176.330 176.870 -0.398 0.000 1.024 184 L CA 0.044 54.445 54.840 -0.733 0.000 0.826 184 L CB 0.861 42.081 42.059 -1.399 0.000 1.211 184 L HN 0.579 nan 8.230 nan 0.000 0.422 185 T N 6.709 121.114 114.554 -0.248 0.000 2.756 185 T HA 0.636 4.984 4.350 -0.003 0.000 0.290 185 T C -0.044 174.590 174.700 -0.111 0.000 0.985 185 T CA -0.221 61.782 62.100 -0.161 0.000 0.955 185 T CB 0.496 69.299 68.868 -0.109 0.000 0.930 185 T HN 0.446 nan 8.240 nan 0.000 0.451 186 L N 1.979 123.152 121.223 -0.083 0.000 2.235 186 L HA 0.702 5.040 4.340 -0.003 0.000 0.260 186 L C 0.903 177.775 176.870 0.004 0.000 1.025 186 L CA -1.355 53.479 54.840 -0.010 0.000 0.836 186 L CB 1.543 43.642 42.059 0.066 0.000 1.395 186 L HN 0.561 nan 8.230 nan 0.000 0.443 187 T N -3.464 111.117 114.554 0.044 0.000 2.899 187 T HA 0.203 4.551 4.350 -0.003 0.000 0.284 187 T C 0.712 175.464 174.700 0.087 0.000 1.004 187 T CA -0.669 61.458 62.100 0.044 0.000 1.043 187 T CB 1.681 70.576 68.868 0.045 0.000 1.013 187 T HN 0.695 nan 8.240 nan 0.000 0.518 188 K N 0.615 121.059 120.400 0.073 0.000 2.063 188 K HA -0.196 4.122 4.320 -0.003 0.000 0.208 188 K C 1.341 178.028 176.600 0.145 0.000 1.048 188 K CA 1.940 58.300 56.287 0.122 0.000 0.928 188 K CB -0.342 32.205 32.500 0.078 0.000 0.713 188 K HN 0.628 nan 8.250 nan 0.000 0.442 189 D N 0.579 121.033 120.400 0.090 0.000 2.123 189 D HA -0.189 4.449 4.640 -0.003 0.000 0.196 189 D C 1.870 178.219 176.300 0.083 0.000 0.992 189 D CA 1.361 55.401 54.000 0.067 0.000 0.833 189 D CB -0.199 40.626 40.800 0.042 0.000 0.954 189 D HN 0.375 nan 8.370 nan 0.000 0.455 190 E N -0.091 120.180 120.200 0.118 0.000 2.047 190 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 190 E C 2.087 178.849 176.600 0.270 0.000 0.987 190 E CA 0.893 57.393 56.400 0.167 0.000 0.799 190 E CB -0.624 29.174 29.700 0.164 0.000 0.752 190 E HN 0.365 nan 8.360 nan 0.000 0.449 191 Y N 1.469 121.858 120.300 0.148 0.000 2.165 191 Y HA -0.140 4.408 4.550 -0.003 0.000 0.286 191 Y C 1.672 177.702 175.900 0.217 0.000 1.155 191 Y CA 2.305 60.521 58.100 0.194 0.000 1.164 191 Y CB -0.227 38.261 38.460 0.046 0.000 0.978 191 Y HN 0.151 nan 8.280 nan 0.000 0.513 192 E N -0.424 119.771 120.200 -0.009 0.000 2.478 192 E HA -0.078 4.270 4.350 -0.003 0.000 0.198 192 E C 1.850 178.381 176.600 -0.115 0.000 1.046 192 E CA 0.130 56.453 56.400 -0.127 0.000 0.870 192 E CB -0.021 29.667 29.700 -0.020 0.000 0.818 192 E HN 0.454 nan 8.360 nan 0.000 0.527 193 R N 0.137 120.567 120.500 -0.116 0.000 2.313 193 R HA 0.072 4.410 4.340 -0.003 0.000 0.199 193 R C 0.274 176.243 176.300 -0.553 0.000 0.958 193 R CA 0.437 56.357 56.100 -0.300 0.000 1.047 193 R CB 0.274 30.363 30.300 -0.352 0.000 0.955 193 R HN 0.167 nan 8.270 nan 0.000 0.481 194 H N -1.883 117.160 119.070 -0.045 0.000 2.894 194 H HA 0.182 4.736 4.556 -0.003 0.000 0.368 194 H C -0.019 175.257 175.328 -0.087 0.000 1.181 194 H CA -0.700 55.291 56.048 -0.096 0.000 1.146 194 H CB 1.861 31.520 29.762 -0.172 0.000 1.839 194 H HN -0.080 nan 8.280 nan 0.000 0.557 195 N N 0.020 118.716 118.700 -0.006 0.000 2.638 195 N HA 0.005 4.743 4.740 -0.003 0.000 0.220 195 N C -0.249 175.213 175.510 -0.080 0.000 1.031 195 N CA 0.059 53.106 53.050 -0.005 0.000 1.062 195 N CB 0.592 39.069 38.487 -0.016 0.000 1.406 195 N HN 0.273 nan 8.380 nan 0.000 0.495 196 S N 0.491 116.060 115.700 -0.218 0.000 2.531 196 S HA 0.198 4.666 4.470 -0.003 0.000 0.279 196 S C -1.249 172.984 174.600 -0.611 0.000 1.305 196 S CA 0.037 58.058 58.200 -0.298 0.000 1.058 196 S CB 0.198 63.275 63.200 -0.206 0.000 0.899 196 S HN 0.244 nan 8.310 nan 0.000 0.493 197 Y N 1.263 121.300 120.300 -0.437 0.000 2.326 197 Y HA 0.364 4.913 4.550 -0.003 0.000 0.329 197 Y C 0.446 176.184 175.900 -0.270 0.000 0.973 197 Y CA -0.584 57.298 58.100 -0.364 0.000 1.162 197 Y CB 1.775 39.844 38.460 -0.651 0.000 1.147 197 Y HN 0.468 nan 8.280 nan 0.000 0.456 198 T N 2.591 117.135 114.554 -0.017 0.000 2.841 198 T HA 0.358 4.706 4.350 -0.003 0.000 0.283 198 T C -1.270 173.282 174.700 -0.246 0.000 1.000 198 T CA -0.555 61.484 62.100 -0.102 0.000 0.977 198 T CB 1.303 70.101 68.868 -0.118 0.000 0.979 198 T HN 0.683 nan 8.240 nan 0.000 0.446 199 c N 3.679 122.034 118.600 -0.409 0.000 2.319 199 c HA 0.592 5.160 4.570 -0.003 0.000 0.323 199 c C -0.409 173.425 174.090 -0.427 0.000 1.277 199 c CA -0.426 55.463 56.329 -0.734 0.000 1.517 199 c CB -0.540 41.513 42.510 -0.762 0.000 2.206 199 c HN 0.924 nan 8.230 nan 0.000 0.486 200 E N 3.747 123.707 120.200 -0.400 0.000 2.191 200 E HA 0.591 4.939 4.350 -0.003 0.000 0.263 200 E C -0.758 175.707 176.600 -0.225 0.000 0.881 200 E CA -0.238 56.016 56.400 -0.244 0.000 0.757 200 E CB 1.919 31.517 29.700 -0.169 0.000 1.147 200 E HN 0.826 nan 8.360 nan 0.000 0.414 201 A N 2.807 125.514 122.820 -0.190 0.000 2.303 201 A HA 0.539 4.857 4.320 -0.003 0.000 0.320 201 A C -0.354 177.166 177.584 -0.107 0.000 1.192 201 A CA -0.504 51.427 52.037 -0.176 0.000 0.821 201 A CB 1.167 20.034 19.000 -0.221 0.000 1.188 201 A HN 0.455 nan 8.150 nan 0.000 0.492 202 T N 3.344 117.853 114.554 -0.074 0.000 2.786 202 T HA 0.490 4.838 4.350 -0.003 0.000 0.283 202 T C -0.756 173.956 174.700 0.021 0.000 0.992 202 T CA -0.103 61.981 62.100 -0.026 0.000 0.954 202 T CB 0.225 69.075 68.868 -0.029 0.000 0.934 202 T HN 0.703 nan 8.240 nan 0.000 0.440 203 H N 2.453 121.484 119.070 -0.065 0.000 2.851 203 H HA 0.260 4.815 4.556 -0.003 0.000 0.372 203 H C 0.912 176.234 175.328 -0.010 0.000 1.158 203 H CA -0.785 55.239 56.048 -0.041 0.000 1.159 203 H CB 1.845 31.570 29.762 -0.061 0.000 1.757 203 H HN 0.621 nan 8.280 nan 0.000 0.546 204 K N 0.762 120.965 120.400 -0.329 0.000 2.228 204 K HA -0.166 4.152 4.320 -0.003 0.000 0.205 204 K C 1.210 177.845 176.600 0.058 0.000 1.045 204 K CA 2.244 58.455 56.287 -0.128 0.000 0.931 204 K CB -0.461 31.926 32.500 -0.189 0.000 0.727 204 K HN 0.526 nan 8.250 nan 0.000 0.458 205 T N -2.315 112.411 114.554 0.286 0.000 3.118 205 T HA -0.054 4.294 4.350 -0.003 0.000 0.269 205 T C 0.646 175.420 174.700 0.123 0.000 1.166 205 T CA 0.560 62.800 62.100 0.234 0.000 1.073 205 T CB -0.175 68.856 68.868 0.271 0.000 0.884 205 T HN 0.282 nan 8.240 nan 0.000 0.550 206 S N -0.857 114.899 115.700 0.093 0.000 2.578 206 S HA 0.443 4.911 4.470 -0.003 0.000 0.272 206 S C 0.887 175.504 174.600 0.028 0.000 1.145 206 S CA -0.043 58.186 58.200 0.049 0.000 0.835 206 S CB 1.175 64.399 63.200 0.040 0.000 1.104 206 S HN 0.369 nan 8.310 nan 0.000 0.458 207 T N 0.123 114.685 114.554 0.015 0.000 2.894 207 T HA 0.225 4.574 4.350 -0.003 0.000 0.258 207 T C 0.727 175.426 174.700 -0.002 0.000 1.043 207 T CA 0.594 62.696 62.100 0.004 0.000 1.141 207 T CB -0.310 68.560 68.868 0.002 0.000 0.873 207 T HN 0.385 nan 8.240 nan 0.000 0.449 208 S N 4.173 119.872 115.700 -0.002 0.000 2.489 208 S HA 0.429 4.897 4.470 -0.003 0.000 0.277 208 S C -2.151 172.440 174.600 -0.015 0.000 1.230 208 S CA -1.176 57.017 58.200 -0.011 0.000 1.053 208 S CB 0.994 64.188 63.200 -0.011 0.000 0.955 208 S HN 0.456 nan 8.310 nan 0.000 0.488 209 P HA 0.163 nan 4.420 nan 0.000 0.271 209 P C -0.681 176.589 177.300 -0.050 0.000 1.244 209 P CA -0.410 62.665 63.100 -0.041 0.000 0.793 209 P CB 0.419 32.084 31.700 -0.057 0.000 0.984 210 I N 1.028 121.558 120.570 -0.068 0.000 2.365 210 I HA 0.188 4.357 4.170 -0.003 0.000 0.291 210 I C 0.591 176.652 176.117 -0.094 0.000 1.004 210 I CA -0.699 60.558 61.300 -0.073 0.000 1.311 210 I CB 0.772 38.721 38.000 -0.084 0.000 1.401 210 I HN 0.141 nan 8.210 nan 0.000 0.491 211 V N 4.052 123.917 119.914 -0.081 0.000 2.487 211 V HA 0.666 4.784 4.120 -0.003 0.000 0.298 211 V C -0.470 175.574 176.094 -0.084 0.000 1.028 211 V CA -0.738 61.505 62.300 -0.095 0.000 0.860 211 V CB 2.120 33.895 31.823 -0.080 0.000 0.991 211 V HN 0.582 nan 8.190 nan 0.000 0.427 212 K N 2.782 123.119 120.400 -0.105 0.000 2.324 212 K HA 0.831 5.149 4.320 -0.003 0.000 0.253 212 K C -0.663 175.905 176.600 -0.054 0.000 0.932 212 K CA -0.242 56.002 56.287 -0.071 0.000 0.799 212 K CB 1.962 34.412 32.500 -0.082 0.000 1.154 212 K HN 0.984 nan 8.250 nan 0.000 0.425 213 S N 2.129 117.833 115.700 0.006 0.000 2.596 213 S HA 0.838 5.306 4.470 -0.003 0.000 0.270 213 S C -1.894 172.791 174.600 0.141 0.000 1.155 213 S CA -0.752 57.456 58.200 0.012 0.000 0.827 213 S CB 0.739 63.910 63.200 -0.049 0.000 1.130 213 S HN 0.445 nan 8.310 nan 0.000 0.467 214 F N 0.699 120.697 119.950 0.080 0.000 2.678 214 F HA 0.668 5.193 4.527 -0.003 0.000 0.308 214 F C -1.473 174.413 175.800 0.142 0.000 1.118 214 F CA -0.971 57.081 58.000 0.085 0.000 0.959 214 F CB 0.839 39.883 39.000 0.073 0.000 1.305 214 F HN 0.411 nan 8.300 nan 0.000 0.443 215 N N 2.614 121.481 118.700 0.279 0.000 2.408 215 N HA 0.319 5.057 4.740 -0.003 0.000 0.280 215 N C 0.645 176.371 175.510 0.361 0.000 1.002 215 N CA -0.661 52.501 53.050 0.187 0.000 0.907 215 N CB 2.386 40.932 38.487 0.099 0.000 1.161 215 N HN 0.889 nan 8.380 nan 0.000 0.488 216 R N 1.965 122.677 120.500 0.353 0.000 2.105 216 R HA -0.080 4.258 4.340 -0.003 0.000 0.239 216 R C 0.569 176.969 176.300 0.166 0.000 1.135 216 R CA 1.437 57.725 56.100 0.314 0.000 0.967 216 R CB 0.098 30.482 30.300 0.141 0.000 0.861 216 R HN 0.432 nan 8.270 nan 0.000 0.442 217 N N 0.746 119.512 118.700 0.111 0.000 2.588 217 N HA -0.139 4.599 4.740 -0.003 0.000 0.190 217 N C 0.134 175.688 175.510 0.074 0.000 1.094 217 N CA 1.117 54.208 53.050 0.068 0.000 0.921 217 N CB 0.126 38.638 38.487 0.043 0.000 0.959 217 N HN 0.472 nan 8.380 nan 0.000 0.448 218 E N -1.396 118.869 120.200 0.108 0.000 2.714 218 E HA 0.167 4.516 4.350 -0.003 0.000 0.219 218 E C -0.527 176.125 176.600 0.086 0.000 0.979 218 E CA -0.230 56.223 56.400 0.089 0.000 1.092 218 E CB 0.657 30.408 29.700 0.086 0.000 1.049 218 E HN 0.101 nan 8.360 nan 0.000 0.487 219 C N 0.000 119.356 119.300 0.093 0.000 2.653 219 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 219 C CA 0.000 59.044 59.018 0.044 0.000 1.963 219 C CB 0.000 27.740 27.740 0.001 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568