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 1ef7_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPKSWDWRNV DGVNYASITR NQHIPQYcGS CWAHASTSAM ADRINIKRKG DATA SEQUENCE AWPSTLLSVQ NVIDcGNAGS cEGGNDLSVW DYAHQHGIPD ETcNNYQAKD DATA SEQUENCE QEcDKFNQcG TcNEFKEcHA IRNYTLWRVG DYGSLSGREK MMAEIYANGP DATA SEQUENCE IScGIMATER LANYTGGIYA EYQDTTYINH VVSVAGWGIS DGTEYWIVRN DATA SEQUENCE SWGEPWGERG WLRIVTSTYK DGKGARYNLA IEEHcTFGDP IV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.769 176.870 -0.168 0.000 1.165 1 L CA 0.000 54.643 54.840 -0.329 0.000 0.813 1 L CB 0.000 41.923 42.059 -0.227 0.000 0.961 2 P HA 0.197 nan 4.420 nan 0.000 0.269 2 P C 0.602 178.030 177.300 0.214 0.000 1.215 2 P CA -0.336 62.763 63.100 -0.002 0.000 0.780 2 P CB 0.917 32.609 31.700 -0.013 0.000 0.898 3 K N -0.254 120.233 120.400 0.144 0.000 2.439 3 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 3 K C 0.271 177.024 176.600 0.255 0.000 1.041 3 K CA 0.816 57.218 56.287 0.192 0.000 0.970 3 K CB 0.110 32.649 32.500 0.066 0.000 0.773 3 K HN 0.281 nan 8.250 nan 0.000 0.479 4 S N -0.637 115.097 115.700 0.056 0.000 2.536 4 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 4 S C -2.103 172.227 174.600 -0.449 0.000 1.134 4 S CA -0.826 57.191 58.200 -0.304 0.000 0.897 4 S CB 1.816 64.912 63.200 -0.174 0.000 1.094 4 S HN 0.327 nan 8.310 nan 0.000 0.473 5 W N 3.252 123.834 121.300 -1.196 0.000 3.615 5 W HA 0.337 4.997 4.660 -0.000 0.000 0.319 5 W C -2.408 173.675 176.519 -0.726 0.000 1.172 5 W CA -0.354 56.375 57.345 -1.026 0.000 1.240 5 W CB 1.609 30.184 29.460 -1.475 0.000 1.313 5 W HN 0.652 nan 8.180 nan 0.000 0.487 6 D N 3.870 123.654 120.400 -1.027 0.000 2.686 6 D HA 0.194 4.834 4.640 -0.000 0.000 0.249 6 D C 0.014 175.913 176.300 -0.669 0.000 1.260 6 D CA -0.353 53.303 54.000 -0.572 0.000 0.910 6 D CB 0.896 41.517 40.800 -0.299 0.000 1.323 6 D HN 0.466 nan 8.370 nan 0.000 0.561 7 W N 2.360 123.506 121.300 -0.256 0.000 2.721 7 W HA 0.026 4.686 4.660 0.000 0.000 0.245 7 W C 1.941 178.447 176.519 -0.021 0.000 1.276 7 W CA -0.144 57.128 57.345 -0.121 0.000 1.342 7 W CB 0.340 29.845 29.460 0.075 0.000 1.135 7 W HN 0.282 nan 8.180 nan 0.000 0.654 8 R N 0.065 120.623 120.500 0.097 0.000 2.280 8 R HA -0.045 4.295 4.340 -0.000 0.000 0.207 8 R C 0.211 176.468 176.300 -0.072 0.000 1.043 8 R CA 0.677 56.763 56.100 -0.023 0.000 1.006 8 R CB -0.310 29.870 30.300 -0.199 0.000 0.885 8 R HN -0.128 nan 8.270 nan 0.000 0.467 9 N N -0.387 118.243 118.700 -0.117 0.000 2.875 9 N HA 0.043 4.783 4.740 -0.000 0.000 0.253 9 N C -2.007 173.358 175.510 -0.243 0.000 1.296 9 N CA -0.223 52.738 53.050 -0.148 0.000 0.816 9 N CB 1.375 39.766 38.487 -0.160 0.000 1.504 9 N HN -0.242 nan 8.380 nan 0.000 0.582 10 V N 3.368 123.203 119.914 -0.132 0.000 2.289 10 V HA 0.364 4.484 4.120 -0.000 0.000 0.272 10 V C -0.393 175.683 176.094 -0.030 0.000 1.026 10 V CA -0.519 61.660 62.300 -0.202 0.000 0.807 10 V CB 0.861 32.622 31.823 -0.103 0.000 1.044 10 V HN 0.669 nan 8.190 nan 0.000 0.443 11 D N 3.966 124.320 120.400 -0.076 0.000 2.739 11 D HA -0.156 4.484 4.640 -0.000 0.000 0.240 11 D C 1.332 177.612 176.300 -0.033 0.000 1.114 11 D CA 1.693 55.676 54.000 -0.027 0.000 0.695 11 D CB -1.245 39.569 40.800 0.024 0.000 1.078 11 D HN 1.197 nan 8.370 nan 0.000 0.434 12 G N -2.276 106.487 108.800 -0.063 0.000 2.234 12 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 12 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 12 G C 0.437 175.283 174.900 -0.090 0.000 0.987 12 G CA 0.323 45.382 45.100 -0.068 0.000 0.625 12 G HN 0.715 nan 8.290 nan 0.000 0.532 13 V N 2.001 121.855 119.914 -0.099 0.000 2.465 13 V HA 0.408 4.528 4.120 -0.000 0.000 0.279 13 V C 0.526 176.473 176.094 -0.246 0.000 1.045 13 V CA -0.505 61.666 62.300 -0.214 0.000 0.938 13 V CB 1.696 33.338 31.823 -0.301 0.000 0.986 13 V HN 0.471 nan 8.190 nan 0.000 0.467 14 N N 3.533 122.072 118.700 -0.268 0.000 2.437 14 N HA 0.225 4.965 4.740 -0.000 0.000 0.259 14 N C -0.365 175.023 175.510 -0.204 0.000 0.983 14 N CA -0.361 52.596 53.050 -0.155 0.000 0.937 14 N CB 0.926 39.345 38.487 -0.114 0.000 1.122 14 N HN 0.638 nan 8.380 nan 0.000 0.499 15 Y N 1.917 122.264 120.300 0.079 0.000 2.462 15 Y HA 0.274 4.824 4.550 -0.000 0.000 0.261 15 Y C 1.292 177.213 175.900 0.036 0.000 1.146 15 Y CA -0.318 57.818 58.100 0.059 0.000 1.283 15 Y CB 0.357 38.869 38.460 0.087 0.000 1.090 15 Y HN 0.561 nan 8.280 nan 0.000 0.526 16 A N 1.102 124.039 122.820 0.194 0.000 2.450 16 A HA 0.346 4.666 4.320 -0.000 0.000 0.255 16 A C 0.809 178.465 177.584 0.120 0.000 1.096 16 A CA -0.051 52.102 52.037 0.194 0.000 0.778 16 A CB -0.118 19.035 19.000 0.254 0.000 1.031 16 A HN 0.355 nan 8.150 nan 0.000 0.494 17 S N 2.808 118.568 115.700 0.099 0.000 2.617 17 S HA 0.410 4.880 4.470 -0.000 0.000 0.255 17 S C 0.471 175.128 174.600 0.094 0.000 1.318 17 S CA 0.007 58.233 58.200 0.043 0.000 0.978 17 S CB -0.050 63.141 63.200 -0.015 0.000 0.961 17 S HN 1.275 nan 8.310 nan 0.000 0.582 18 I N -0.856 119.749 120.570 0.058 0.000 2.638 18 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 18 I C 0.244 176.434 176.117 0.122 0.000 1.088 18 I CA -0.603 60.749 61.300 0.086 0.000 1.397 18 I CB 0.158 38.187 38.000 0.048 0.000 1.414 18 I HN 0.485 nan 8.210 nan 0.000 0.566 19 T N 5.975 120.641 114.554 0.188 0.000 2.940 19 T HA 0.256 4.606 4.350 -0.000 0.000 0.309 19 T C 0.204 174.961 174.700 0.096 0.000 1.056 19 T CA -0.005 62.228 62.100 0.220 0.000 1.137 19 T CB 0.265 69.321 68.868 0.313 0.000 0.976 19 T HN 0.611 nan 8.240 nan 0.000 0.547 20 R N 1.783 122.299 120.500 0.027 0.000 2.939 20 R HA 0.591 4.931 4.340 -0.000 0.000 0.254 20 R C -0.619 175.628 176.300 -0.089 0.000 1.123 20 R CA -1.018 55.064 56.100 -0.031 0.000 1.020 20 R CB 0.977 31.253 30.300 -0.041 0.000 1.206 20 R HN 0.461 nan 8.270 nan 0.000 0.491 21 N N 0.938 119.557 118.700 -0.135 0.000 2.558 21 N HA 0.013 4.753 4.740 -0.000 0.000 0.285 21 N C -0.123 175.223 175.510 -0.274 0.000 1.112 21 N CA -0.345 52.615 53.050 -0.151 0.000 0.857 21 N CB 1.547 40.042 38.487 0.012 0.000 1.376 21 N HN 0.703 nan 8.380 nan 0.000 0.526 22 Q N 1.716 121.157 119.800 -0.599 0.000 2.369 22 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 22 Q C -0.144 175.761 176.000 -0.159 0.000 0.963 22 Q CA 1.241 56.662 55.803 -0.638 0.000 0.894 22 Q CB -0.294 27.843 28.738 -1.001 0.000 0.965 22 Q HN 0.690 nan 8.270 nan 0.000 0.475 23 H N 1.195 120.273 119.070 0.014 0.000 2.555 23 H HA 0.306 4.862 4.556 -0.000 0.000 0.283 23 H C 0.098 175.483 175.328 0.094 0.000 1.037 23 H CA -0.154 55.930 56.048 0.060 0.000 1.169 23 H CB -0.017 29.765 29.762 0.034 0.000 1.375 23 H HN 0.382 nan 8.280 nan 0.000 0.582 24 I N -4.304 116.398 120.570 0.221 0.000 2.913 24 I HA 0.305 4.474 4.170 -0.000 0.000 0.302 24 I C -2.154 174.059 176.117 0.160 0.000 1.246 24 I CA -2.567 58.828 61.300 0.159 0.000 1.010 24 I CB 2.656 40.733 38.000 0.128 0.000 1.259 24 I HN -0.289 nan 8.210 nan 0.000 0.434 25 P HA -0.162 nan 4.420 nan 0.000 0.217 25 P C -0.243 177.087 177.300 0.050 0.000 1.148 25 P CA 1.567 64.690 63.100 0.038 0.000 0.828 25 P CB 0.186 31.884 31.700 -0.003 0.000 0.783 26 Q N -2.417 117.414 119.800 0.052 0.000 2.605 26 Q HA 0.270 4.610 4.340 -0.000 0.000 0.296 26 Q C -0.992 175.103 176.000 0.159 0.000 1.056 26 Q CA -1.221 54.636 55.803 0.089 0.000 0.778 26 Q CB 0.632 29.403 28.738 0.056 0.000 1.497 26 Q HN -0.098 nan 8.270 nan 0.000 0.443 27 Y N 0.499 120.834 120.300 0.057 0.000 2.526 27 Y HA 0.325 4.875 4.550 -0.000 0.000 0.330 27 Y C -0.892 175.094 175.900 0.144 0.000 1.156 27 Y CA -0.141 58.019 58.100 0.101 0.000 1.419 27 Y CB 0.789 39.246 38.460 -0.005 0.000 1.250 27 Y HN 0.749 nan 8.280 nan 0.000 0.540 28 c N 5.675 124.042 118.600 -0.389 0.000 2.832 28 c HA 0.519 5.088 4.570 -0.000 0.000 0.383 28 c C 0.458 174.358 174.090 -0.317 0.000 1.046 28 c CA -0.220 55.934 56.329 -0.292 0.000 1.242 28 c CB 0.018 42.514 42.510 -0.024 0.000 1.693 28 c HN 1.145 nan 8.230 nan 0.000 0.497 29 G N 4.210 112.852 108.800 -0.264 0.000 3.316 29 G HA2 0.334 4.294 3.960 -0.000 0.000 0.255 29 G HA3 0.334 4.294 3.960 -0.000 0.000 0.255 29 G C 0.765 175.753 174.900 0.146 0.000 0.880 29 G CA 0.424 45.509 45.100 -0.024 0.000 1.956 29 G HN 1.348 nan 8.290 nan 0.000 0.634 30 S N -0.896 114.780 115.700 -0.040 0.000 2.573 30 S HA -0.011 4.459 4.470 -0.000 0.000 0.244 30 S C 2.067 176.382 174.600 -0.475 0.000 0.984 30 S CA 0.059 58.032 58.200 -0.377 0.000 1.001 30 S CB -0.855 62.219 63.200 -0.210 0.000 0.788 30 S HN 0.657 nan 8.310 nan 0.000 0.456 31 C N 0.887 120.086 119.300 -0.168 0.000 2.403 31 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 31 C C 2.670 177.537 174.990 -0.204 0.000 1.248 31 C CA 0.609 59.557 59.018 -0.117 0.000 1.762 31 C CB -2.095 25.721 27.740 0.127 0.000 2.014 31 C HN 0.927 nan 8.230 nan 0.000 0.486 32 W N 2.357 123.629 121.300 -0.047 0.000 2.402 32 W HA 0.131 4.791 4.660 -0.000 0.000 0.286 32 W C 2.107 178.548 176.519 -0.129 0.000 1.221 32 W CA 1.131 58.427 57.345 -0.083 0.000 1.257 32 W CB -1.243 28.191 29.460 -0.044 0.000 1.120 32 W HN 0.447 nan 8.180 nan 0.000 0.551 33 A N 0.927 123.052 122.820 -1.158 0.000 1.935 33 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 33 A C 1.697 178.876 177.584 -0.675 0.000 1.178 33 A CA 1.432 52.861 52.037 -1.013 0.000 0.640 33 A CB -1.168 16.944 19.000 -1.480 0.000 0.825 33 A HN 0.314 nan 8.150 nan 0.000 0.447 34 H N 0.054 118.771 119.070 -0.588 0.000 2.270 34 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 34 H C 2.482 177.582 175.328 -0.380 0.000 1.077 34 H CA 2.072 57.844 56.048 -0.460 0.000 1.294 34 H CB -0.188 29.301 29.762 -0.456 0.000 1.371 34 H HN 0.487 nan 8.280 nan 0.000 0.491 35 A N 0.310 122.988 122.820 -0.238 0.000 1.933 35 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 35 A C 2.483 179.936 177.584 -0.217 0.000 1.175 35 A CA 2.006 53.901 52.037 -0.236 0.000 0.628 35 A CB -0.776 18.078 19.000 -0.244 0.000 0.814 35 A HN 0.561 nan 8.150 nan 0.000 0.444 36 S N -0.028 115.501 115.700 -0.284 0.000 2.357 36 S HA -0.177 4.293 4.470 -0.000 0.000 0.221 36 S C 2.075 176.344 174.600 -0.552 0.000 1.031 36 S CA 1.873 59.790 58.200 -0.472 0.000 0.982 36 S CB -1.518 61.282 63.200 -0.666 0.000 0.853 36 S HN 0.796 nan 8.310 nan 0.000 0.458 37 T N 0.626 114.908 114.554 -0.453 0.000 2.788 37 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 37 T C 1.993 176.529 174.700 -0.273 0.000 1.044 37 T CA 1.584 63.458 62.100 -0.377 0.000 1.139 37 T CB -1.005 67.650 68.868 -0.355 0.000 0.867 37 T HN 0.374 nan 8.240 nan 0.000 0.454 38 S N 1.995 117.554 115.700 -0.235 0.000 2.382 38 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 38 S C 2.631 177.165 174.600 -0.109 0.000 1.027 38 S CA 0.895 59.000 58.200 -0.158 0.000 0.991 38 S CB -0.799 62.310 63.200 -0.152 0.000 0.823 38 S HN 0.777 nan 8.310 nan 0.000 0.469 39 A N 1.530 124.295 122.820 -0.091 0.000 1.898 39 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 39 A C 2.119 179.742 177.584 0.063 0.000 1.181 39 A CA 1.517 53.570 52.037 0.027 0.000 0.620 39 A CB -0.603 18.493 19.000 0.160 0.000 0.819 39 A HN 0.494 nan 8.150 nan 0.000 0.442 40 M N -0.437 119.168 119.600 0.008 0.000 2.117 40 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 40 M C 2.296 178.538 176.300 -0.096 0.000 1.065 40 M CA 1.625 56.943 55.300 0.030 0.000 1.114 40 M CB -0.230 32.275 32.600 -0.158 0.000 1.361 40 M HN 0.431 nan 8.290 nan 0.000 0.408 41 A N 0.300 123.024 122.820 -0.160 0.000 1.933 41 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 41 A C 1.565 179.048 177.584 -0.168 0.000 1.175 41 A CA 2.142 54.053 52.037 -0.210 0.000 0.628 41 A CB -0.873 18.014 19.000 -0.189 0.000 0.814 41 A HN 0.556 nan 8.150 nan 0.000 0.444 42 D N -0.586 119.749 120.400 -0.108 0.000 2.144 42 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 42 D C 2.124 178.309 176.300 -0.193 0.000 0.978 42 D CA 1.086 55.024 54.000 -0.102 0.000 0.833 42 D CB -0.314 40.450 40.800 -0.059 0.000 0.961 42 D HN 0.411 nan 8.370 nan 0.000 0.470 43 R N -0.004 120.397 120.500 -0.166 0.000 2.115 43 R HA 0.054 4.394 4.340 -0.000 0.000 0.230 43 R C 2.393 178.584 176.300 -0.183 0.000 1.111 43 R CA 0.535 56.522 56.100 -0.189 0.000 0.976 43 R CB -0.127 30.136 30.300 -0.061 0.000 0.870 43 R HN 0.219 nan 8.270 nan 0.000 0.445 44 I N 0.839 121.290 120.570 -0.198 0.000 2.315 44 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 44 I C 1.528 177.516 176.117 -0.216 0.000 1.117 44 I CA 0.917 62.060 61.300 -0.263 0.000 1.404 44 I CB -0.260 37.425 38.000 -0.525 0.000 1.071 44 I HN 0.178 nan 8.210 nan 0.000 0.419 45 N N 1.202 119.795 118.700 -0.178 0.000 2.069 45 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 45 N C 1.888 177.413 175.510 0.026 0.000 1.031 45 N CA 1.454 54.471 53.050 -0.056 0.000 0.852 45 N CB -0.339 38.157 38.487 0.015 0.000 1.018 45 N HN 0.319 nan 8.380 nan 0.000 0.423 46 I N 0.990 121.480 120.570 -0.133 0.000 2.142 46 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 46 I C 2.252 178.274 176.117 -0.159 0.000 1.078 46 I CA 1.153 62.257 61.300 -0.326 0.000 1.343 46 I CB -0.198 37.391 38.000 -0.685 0.000 1.046 46 I HN 0.105 nan 8.210 nan 0.000 0.405 47 K N 0.662 120.981 120.400 -0.135 0.000 2.211 47 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 47 K C 1.676 178.272 176.600 -0.007 0.000 1.047 47 K CA 1.160 57.410 56.287 -0.061 0.000 0.935 47 K CB 0.061 32.532 32.500 -0.048 0.000 0.728 47 K HN 0.256 nan 8.250 nan 0.000 0.452 48 R N 0.291 120.791 120.500 -0.000 0.000 2.388 48 R HA 0.118 4.458 4.340 -0.000 0.000 0.247 48 R C -0.387 175.969 176.300 0.093 0.000 0.931 48 R CA -0.007 56.117 56.100 0.041 0.000 1.082 48 R CB 0.390 30.698 30.300 0.014 0.000 1.135 48 R HN 0.040 nan 8.270 nan 0.000 0.525 49 K N 0.103 120.585 120.400 0.136 0.000 3.077 49 K HA -0.219 4.101 4.320 -0.000 0.000 0.264 49 K C 0.642 177.410 176.600 0.280 0.000 1.008 49 K CA 0.642 57.082 56.287 0.255 0.000 0.740 49 K CB -1.781 30.822 32.500 0.171 0.000 1.273 49 K HN 0.701 nan 8.250 nan 0.000 0.477 50 G N -0.979 107.981 108.800 0.267 0.000 2.196 50 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.268 50 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.268 50 G C 0.413 175.344 174.900 0.052 0.000 0.975 50 G CA 0.915 46.053 45.100 0.063 0.000 0.648 50 G HN 0.972 nan 8.290 nan 0.000 0.538 51 A N -0.764 122.109 122.820 0.089 0.000 2.429 51 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 51 A C 0.362 178.030 177.584 0.140 0.000 1.088 51 A CA 0.547 52.656 52.037 0.120 0.000 0.784 51 A CB 0.226 19.301 19.000 0.124 0.000 1.038 51 A HN 1.417 nan 8.150 nan 0.000 0.501 52 W N 2.951 124.261 121.300 0.018 0.000 2.216 52 W HA 0.516 5.176 4.660 -0.000 0.000 0.326 52 W C -1.934 174.608 176.519 0.038 0.000 1.319 52 W CA -0.992 56.364 57.345 0.018 0.000 1.213 52 W CB 0.433 29.902 29.460 0.017 0.000 1.171 52 W HN 0.585 nan 8.180 nan 0.000 0.557 53 P HA 0.251 nan 4.420 nan 0.000 0.287 53 P C -1.217 175.880 177.300 -0.338 0.000 1.292 53 P CA -0.685 61.900 63.100 -0.859 0.000 0.879 53 P CB 1.975 32.939 31.700 -1.227 0.000 1.214 54 S N -0.330 115.253 115.700 -0.194 0.000 2.549 54 S HA 0.234 4.704 4.470 -0.000 0.000 0.279 54 S C -0.035 174.461 174.600 -0.173 0.000 1.321 54 S CA -0.050 58.074 58.200 -0.126 0.000 1.054 54 S CB -0.591 62.576 63.200 -0.054 0.000 0.899 54 S HN 0.408 nan 8.310 nan 0.000 0.497 55 T N 5.762 120.194 114.554 -0.202 0.000 2.806 55 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 55 T C -0.656 173.929 174.700 -0.191 0.000 0.966 55 T CA -0.408 61.538 62.100 -0.257 0.000 1.060 55 T CB 0.850 69.449 68.868 -0.449 0.000 0.927 55 T HN 0.504 nan 8.240 nan 0.000 0.485 56 L N 4.474 125.604 121.223 -0.155 0.000 2.441 56 L HA 0.549 4.889 4.340 -0.000 0.000 0.270 56 L C -1.268 175.537 176.870 -0.109 0.000 0.973 56 L CA -0.558 54.210 54.840 -0.120 0.000 0.842 56 L CB 1.107 43.120 42.059 -0.077 0.000 1.239 56 L HN 0.600 nan 8.230 nan 0.000 0.406 57 L N 2.632 123.776 121.223 -0.132 0.000 2.379 57 L HA 0.459 4.799 4.340 -0.000 0.000 0.269 57 L C 0.701 177.513 176.870 -0.095 0.000 1.084 57 L CA -0.558 54.226 54.840 -0.093 0.000 0.802 57 L CB 1.641 43.629 42.059 -0.119 0.000 1.175 57 L HN 0.701 nan 8.230 nan 0.000 0.448 58 S N 0.875 116.548 115.700 -0.046 0.000 2.437 58 S HA 0.081 4.551 4.470 -0.000 0.000 0.304 58 S C 1.066 175.604 174.600 -0.102 0.000 1.167 58 S CA -0.608 57.557 58.200 -0.057 0.000 1.106 58 S CB 0.392 63.578 63.200 -0.024 0.000 1.099 58 S HN 0.436 nan 8.310 nan 0.000 0.524 59 V N 5.204 125.002 119.914 -0.193 0.000 2.407 59 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 59 V C 2.648 178.642 176.094 -0.166 0.000 1.055 59 V CA 2.087 64.190 62.300 -0.328 0.000 1.049 59 V CB -0.669 30.743 31.823 -0.684 0.000 0.662 59 V HN 0.818 nan 8.190 nan 0.000 0.455 60 Q N 0.795 120.582 119.800 -0.022 0.000 2.050 60 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 60 Q C 2.151 178.133 176.000 -0.030 0.000 0.980 60 Q CA 2.180 57.990 55.803 0.012 0.000 0.840 60 Q CB -0.662 28.085 28.738 0.015 0.000 0.898 60 Q HN 0.681 nan 8.270 nan 0.000 0.424 61 N N -0.519 118.165 118.700 -0.027 0.000 2.069 61 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 61 N C 1.639 177.150 175.510 0.003 0.000 1.031 61 N CA 1.885 54.938 53.050 0.006 0.000 0.852 61 N CB -0.146 38.379 38.487 0.063 0.000 1.018 61 N HN 0.233 nan 8.380 nan 0.000 0.423 62 V N 1.760 121.675 119.914 0.001 0.000 2.392 62 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 62 V C 2.498 178.551 176.094 -0.067 0.000 1.059 62 V CA 1.235 63.502 62.300 -0.055 0.000 1.051 62 V CB -0.339 31.446 31.823 -0.064 0.000 0.658 62 V HN 0.308 nan 8.190 nan 0.000 0.455 63 I N -0.106 120.441 120.570 -0.039 0.000 2.202 63 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 63 I C 2.262 178.397 176.117 0.030 0.000 1.091 63 I CA 1.493 62.834 61.300 0.070 0.000 1.368 63 I CB -0.454 37.569 38.000 0.038 0.000 1.058 63 I HN 0.341 nan 8.210 nan 0.000 0.410 64 D N 0.590 120.975 120.400 -0.025 0.000 2.077 64 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 64 D C 1.761 178.011 176.300 -0.084 0.000 0.986 64 D CA 1.357 55.333 54.000 -0.039 0.000 0.829 64 D CB -0.251 40.529 40.800 -0.035 0.000 0.983 64 D HN 0.348 nan 8.370 nan 0.000 0.453 65 c N 0.365 118.880 118.600 -0.141 0.000 2.780 65 c HA 0.444 5.014 4.570 -0.000 0.000 0.287 65 c C 2.102 175.871 174.090 -0.536 0.000 1.288 65 c CA -0.419 55.776 56.329 -0.222 0.000 1.713 65 c CB -0.346 42.089 42.510 -0.125 0.000 1.955 65 c HN 0.367 nan 8.230 nan 0.000 0.613 66 G N 0.400 108.826 108.800 -0.623 0.000 2.662 66 G HA2 0.026 3.986 3.960 -0.000 0.000 0.212 66 G HA3 0.026 3.986 3.960 -0.000 0.000 0.212 66 G C 0.557 175.204 174.900 -0.422 0.000 1.141 66 G CA 0.115 44.639 45.100 -0.961 0.000 0.797 66 G HN 0.653 nan 8.290 nan 0.000 0.531 67 N N -1.262 117.295 118.700 -0.239 0.000 2.747 67 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 67 N C 0.936 176.350 175.510 -0.160 0.000 1.107 67 N CA 0.264 53.223 53.050 -0.151 0.000 0.707 67 N CB -0.703 37.725 38.487 -0.098 0.000 1.054 67 N HN 0.460 nan 8.380 nan 0.000 0.555 68 A N -0.616 122.077 122.820 -0.212 0.000 2.469 68 A HA 0.690 5.010 4.320 -0.000 0.000 0.245 68 A C 1.099 178.238 177.584 -0.741 0.000 1.221 68 A CA 0.960 52.807 52.037 -0.317 0.000 0.946 68 A CB 0.694 19.611 19.000 -0.140 0.000 1.049 68 A HN 0.733 nan 8.150 nan 0.000 0.529 69 G N -1.151 107.280 108.800 -0.615 0.000 2.340 69 G HA2 0.478 4.438 3.960 -0.000 0.000 0.282 69 G HA3 0.478 4.438 3.960 -0.000 0.000 0.282 69 G C -0.325 174.451 174.900 -0.207 0.000 1.312 69 G CA 0.333 45.003 45.100 -0.716 0.000 0.942 69 G HN 1.390 nan 8.290 nan 0.000 0.495 70 S N -2.603 113.098 115.700 0.001 0.000 2.998 70 S HA 0.527 4.997 4.470 -0.000 0.000 0.321 70 S C 0.907 175.738 174.600 0.385 0.000 1.171 70 S CA 0.375 58.715 58.200 0.232 0.000 0.882 70 S CB 1.170 64.418 63.200 0.080 0.000 1.301 70 S HN 1.398 nan 8.310 nan 0.000 0.629 71 c N 1.666 120.397 118.600 0.217 0.000 2.539 71 c HA 0.244 4.814 4.570 -0.000 0.000 0.271 71 c C 2.087 176.258 174.090 0.136 0.000 1.412 71 c CA 0.237 56.663 56.329 0.161 0.000 1.729 71 c CB -1.523 41.024 42.510 0.061 0.000 1.739 71 c HN 0.699 nan 8.230 nan 0.000 0.570 72 E N 0.299 120.580 120.200 0.135 0.000 2.340 72 E HA 0.268 4.618 4.350 -0.000 0.000 0.194 72 E C 1.098 177.764 176.600 0.110 0.000 0.996 72 E CA 0.636 57.099 56.400 0.104 0.000 0.869 72 E CB 0.244 29.980 29.700 0.061 0.000 0.835 72 E HN 0.628 nan 8.360 nan 0.000 0.493 73 G N -0.654 108.211 108.800 0.108 0.000 2.339 73 G HA2 0.422 4.382 3.960 -0.000 0.000 0.302 73 G HA3 0.422 4.382 3.960 -0.000 0.000 0.302 73 G C -0.712 173.911 174.900 -0.462 0.000 1.425 73 G CA -0.371 44.733 45.100 0.007 0.000 0.899 73 G HN 0.326 nan 8.290 nan 0.000 0.619 74 G N -0.745 107.507 108.800 -0.913 0.000 2.489 74 G HA2 0.624 4.584 3.960 -0.000 0.000 0.305 74 G HA3 0.624 4.584 3.960 -0.000 0.000 0.305 74 G C -1.892 172.500 174.900 -0.846 0.000 1.311 74 G CA -0.187 43.931 45.100 -1.638 0.000 0.813 74 G HN 1.070 nan 8.290 nan 0.000 0.480 75 N N 0.224 118.534 118.700 -0.650 0.000 2.410 75 N HA 0.164 4.904 4.740 -0.000 0.000 0.287 75 N C 0.226 175.778 175.510 0.070 0.000 1.044 75 N CA -0.154 52.809 53.050 -0.144 0.000 0.881 75 N CB 2.139 40.563 38.487 -0.105 0.000 1.405 75 N HN 0.603 nan 8.380 nan 0.000 0.490 76 D N 4.037 124.547 120.400 0.182 0.000 2.178 76 D HA -0.189 4.451 4.640 -0.000 0.000 0.201 76 D C 1.646 178.065 176.300 0.198 0.000 0.980 76 D CA 0.412 54.515 54.000 0.172 0.000 0.842 76 D CB 0.187 41.075 40.800 0.147 0.000 0.948 76 D HN 0.443 nan 8.370 nan 0.000 0.472 77 L N 0.712 122.093 121.223 0.263 0.000 2.093 77 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 77 L C 2.243 179.253 176.870 0.233 0.000 1.085 77 L CA 1.193 56.242 54.840 0.348 0.000 0.755 77 L CB -0.279 41.926 42.059 0.244 0.000 0.904 77 L HN 0.012 nan 8.230 nan 0.000 0.435 78 S N -0.534 115.242 115.700 0.127 0.000 2.368 78 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 78 S C 1.945 176.592 174.600 0.078 0.000 1.030 78 S CA 1.316 59.558 58.200 0.070 0.000 0.999 78 S CB -0.293 62.900 63.200 -0.012 0.000 0.844 78 S HN 0.302 nan 8.310 nan 0.000 0.459 79 V N 0.216 120.173 119.914 0.072 0.000 2.343 79 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 79 V C 1.924 177.992 176.094 -0.043 0.000 1.051 79 V CA 1.543 63.864 62.300 0.034 0.000 1.036 79 V CB -0.942 30.836 31.823 -0.076 0.000 0.654 79 V HN 0.586 nan 8.190 nan 0.000 0.451 80 W N 0.465 121.726 121.300 -0.064 0.000 2.363 80 W HA -0.183 4.477 4.660 -0.000 0.000 0.296 80 W C 2.362 178.575 176.519 -0.511 0.000 1.212 80 W CA 1.436 58.639 57.345 -0.236 0.000 1.260 80 W CB -0.384 28.925 29.460 -0.251 0.000 1.131 80 W HN 0.324 nan 8.180 nan 0.000 0.530 81 D N -0.829 119.405 120.400 -0.277 0.000 2.097 81 D HA -0.312 4.328 4.640 -0.000 0.000 0.195 81 D C 1.953 178.240 176.300 -0.023 0.000 0.989 81 D CA 1.530 55.311 54.000 -0.366 0.000 0.827 81 D CB -0.574 40.192 40.800 -0.056 0.000 0.966 81 D HN 0.150 nan 8.370 nan 0.000 0.456 82 Y N 0.882 121.155 120.300 -0.046 0.000 2.207 82 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 82 Y C 2.053 177.981 175.900 0.047 0.000 1.156 82 Y CA 1.816 59.931 58.100 0.024 0.000 1.182 82 Y CB -0.769 37.707 38.460 0.027 0.000 0.979 82 Y HN 0.051 nan 8.280 nan 0.000 0.521 83 A N -1.180 121.589 122.820 -0.085 0.000 2.015 83 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 83 A C 2.005 179.533 177.584 -0.092 0.000 1.163 83 A CA 1.728 53.674 52.037 -0.152 0.000 0.646 83 A CB -1.099 17.892 19.000 -0.016 0.000 0.806 83 A HN 0.733 nan 8.150 nan 0.000 0.448 84 H N -0.695 118.297 119.070 -0.131 0.000 2.343 84 H HA 0.016 4.572 4.556 0.000 0.000 0.303 84 H C 2.156 177.457 175.328 -0.046 0.000 1.068 84 H CA 2.080 58.088 56.048 -0.067 0.000 1.359 84 H CB -0.062 29.663 29.762 -0.061 0.000 1.402 84 H HN 0.533 nan 8.280 nan 0.000 0.515 85 Q N -1.016 118.754 119.800 -0.050 0.000 1.969 85 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 85 Q C 2.192 178.134 176.000 -0.097 0.000 0.978 85 Q CA 1.496 57.263 55.803 -0.061 0.000 0.830 85 Q CB -0.142 28.652 28.738 0.094 0.000 0.896 85 Q HN 0.595 nan 8.270 nan 0.000 0.431 86 H N -0.851 118.094 119.070 -0.210 0.000 2.320 86 H HA 0.165 4.721 4.556 -0.000 0.000 0.309 86 H C 0.266 175.389 175.328 -0.342 0.000 1.057 86 H CA 1.430 57.320 56.048 -0.262 0.000 1.374 86 H CB 0.747 30.356 29.762 -0.254 0.000 1.421 86 H HN 0.297 nan 8.280 nan 0.000 0.532 87 G N 0.544 108.929 108.800 -0.692 0.000 2.525 87 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.685 87 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.685 87 G C -1.215 173.423 174.900 -0.436 0.000 1.285 87 G CA -0.183 44.590 45.100 -0.546 0.000 0.849 87 G HN 0.332 nan 8.290 nan 0.000 0.653 88 I N 2.556 123.030 120.570 -0.160 0.000 2.441 88 I HA 0.532 4.702 4.170 -0.000 0.000 0.295 88 I C -1.882 174.314 176.117 0.132 0.000 0.994 88 I CA -2.245 59.076 61.300 0.035 0.000 1.144 88 I CB 2.714 40.751 38.000 0.062 0.000 1.314 88 I HN 0.389 nan 8.210 nan 0.000 0.445 89 P HA 0.139 nan 4.420 nan 0.000 0.283 89 P C -1.034 176.371 177.300 0.175 0.000 1.278 89 P CA -0.470 62.754 63.100 0.207 0.000 0.834 89 P CB 1.131 32.968 31.700 0.228 0.000 1.150 90 D N 0.182 120.690 120.400 0.180 0.000 2.419 90 D HA -0.100 4.540 4.640 -0.000 0.000 0.236 90 D C 1.202 177.519 176.300 0.029 0.000 1.165 90 D CA 0.300 54.370 54.000 0.117 0.000 0.882 90 D CB 0.821 41.687 40.800 0.111 0.000 1.201 90 D HN 0.374 nan 8.370 nan 0.000 0.443 91 E N 1.135 121.333 120.200 -0.003 0.000 2.171 91 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 91 E C 1.595 178.175 176.600 -0.033 0.000 0.997 91 E CA 2.326 58.710 56.400 -0.027 0.000 0.810 91 E CB -0.314 29.367 29.700 -0.032 0.000 0.738 91 E HN 0.601 nan 8.360 nan 0.000 0.467 92 T N -2.634 111.904 114.554 -0.026 0.000 3.051 92 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 92 T C 2.011 176.656 174.700 -0.092 0.000 1.127 92 T CA 0.926 63.002 62.100 -0.041 0.000 1.107 92 T CB -0.814 68.044 68.868 -0.016 0.000 0.898 92 T HN 0.214 nan 8.240 nan 0.000 0.517 93 c N 1.488 120.018 118.600 -0.116 0.000 2.514 93 c HA 0.350 4.920 4.570 -0.000 0.000 0.271 93 c C 0.935 174.862 174.090 -0.272 0.000 1.399 93 c CA -0.107 56.087 56.329 -0.225 0.000 1.765 93 c CB -1.196 41.156 42.510 -0.262 0.000 1.893 93 c HN 0.719 nan 8.230 nan 0.000 0.531 94 N N 1.028 119.617 118.700 -0.185 0.000 3.193 94 N HA 0.069 4.809 4.740 -0.000 0.000 0.234 94 N C -1.869 173.588 175.510 -0.088 0.000 1.267 94 N CA -0.056 52.883 53.050 -0.186 0.000 0.875 94 N CB -0.018 38.357 38.487 -0.187 0.000 1.592 94 N HN 0.088 nan 8.380 nan 0.000 0.648 95 N N 1.548 120.209 118.700 -0.064 0.000 2.492 95 N HA 0.003 4.743 4.740 -0.000 0.000 0.260 95 N C -0.339 175.197 175.510 0.043 0.000 1.215 95 N CA 0.117 53.167 53.050 0.000 0.000 0.923 95 N CB 0.305 38.794 38.487 0.004 0.000 1.092 95 N HN 0.442 nan 8.380 nan 0.000 0.448 96 Y N 1.299 121.568 120.300 -0.051 0.000 2.721 96 Y HA -0.110 4.440 4.550 -0.000 0.000 0.329 96 Y C 1.040 176.928 175.900 -0.021 0.000 1.211 96 Y CA 0.914 58.988 58.100 -0.043 0.000 1.512 96 Y CB 0.299 38.747 38.460 -0.020 0.000 1.249 96 Y HN 0.516 nan 8.280 nan 0.000 0.549 97 Q N 4.944 124.381 119.800 -0.606 0.000 2.140 97 Q HA 0.369 4.709 4.340 -0.000 0.000 0.227 97 Q C 0.621 176.225 176.000 -0.660 0.000 0.798 97 Q CA 0.241 55.760 55.803 -0.474 0.000 0.987 97 Q CB 0.805 29.407 28.738 -0.227 0.000 1.161 97 Q HN 0.888 nan 8.270 nan 0.000 0.480 98 A N 2.346 124.377 122.820 -1.314 0.000 2.745 98 A HA -0.255 4.065 4.320 -0.000 0.000 0.296 98 A C 0.107 177.526 177.584 -0.275 0.000 1.500 98 A CA 1.675 53.243 52.037 -0.783 0.000 0.766 98 A CB -1.843 16.887 19.000 -0.450 0.000 1.030 98 A HN 0.418 nan 8.150 nan 0.000 0.489 99 K N -0.995 119.280 120.400 -0.208 0.000 2.522 99 K HA 0.617 4.937 4.320 -0.000 0.000 0.275 99 K C -1.653 174.921 176.600 -0.044 0.000 1.006 99 K CA -0.975 55.260 56.287 -0.088 0.000 0.890 99 K CB 1.146 33.599 32.500 -0.078 0.000 1.475 99 K HN 0.050 nan 8.250 nan 0.000 0.441 100 D N 1.681 122.075 120.400 -0.010 0.000 2.256 100 D HA 0.239 4.879 4.640 -0.000 0.000 0.250 100 D C -0.650 175.649 176.300 -0.002 0.000 1.093 100 D CA 0.134 54.138 54.000 0.007 0.000 0.882 100 D CB 1.562 42.375 40.800 0.021 0.000 1.185 100 D HN 0.348 nan 8.370 nan 0.000 0.437 101 Q N 1.053 120.852 119.800 -0.002 0.000 2.416 101 Q HA 0.265 4.605 4.340 -0.000 0.000 0.281 101 Q C -0.602 175.397 176.000 -0.000 0.000 1.067 101 Q CA -0.935 54.868 55.803 0.001 0.000 0.809 101 Q CB 2.497 31.237 28.738 0.003 0.000 1.418 101 Q HN 0.264 nan 8.270 nan 0.000 0.411 102 E N 0.455 120.657 120.200 0.003 0.000 2.392 102 E HA 0.046 4.396 4.350 -0.000 0.000 0.259 102 E C -0.573 176.027 176.600 0.002 0.000 1.108 102 E CA -0.115 56.285 56.400 -0.001 0.000 0.916 102 E CB 1.322 31.024 29.700 0.002 0.000 0.989 102 E HN 0.560 nan 8.360 nan 0.000 0.432 103 c N 4.279 122.874 118.600 -0.009 0.000 2.218 103 c HA 0.167 4.737 4.570 -0.000 0.000 0.353 103 c C -0.130 173.965 174.090 0.008 0.000 1.070 103 c CA -0.657 55.666 56.329 -0.010 0.000 1.497 103 c CB -2.174 40.314 42.510 -0.038 0.000 1.951 103 c HN 0.549 nan 8.230 nan 0.000 0.493 104 D N 3.219 123.639 120.400 0.033 0.000 2.549 104 D HA 0.302 4.942 4.640 -0.000 0.000 0.270 104 D C 0.853 177.194 176.300 0.067 0.000 1.181 104 D CA -0.722 53.310 54.000 0.053 0.000 1.070 104 D CB 0.538 41.380 40.800 0.071 0.000 1.154 104 D HN 0.136 nan 8.370 nan 0.000 0.602 105 K N -1.111 119.342 120.400 0.088 0.000 2.211 105 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 105 K C 1.504 178.168 176.600 0.106 0.000 1.050 105 K CA 0.735 57.079 56.287 0.094 0.000 0.945 105 K CB -0.492 32.068 32.500 0.101 0.000 0.732 105 K HN 0.491 nan 8.250 nan 0.000 0.451 106 F N 0.543 120.473 119.950 -0.034 0.000 2.234 106 F HA -0.074 4.453 4.527 -0.000 0.000 0.296 106 F C 1.399 177.150 175.800 -0.082 0.000 1.089 106 F CA 0.890 58.852 58.000 -0.065 0.000 1.343 106 F CB 0.087 39.055 39.000 -0.054 0.000 1.040 106 F HN 0.056 nan 8.300 nan 0.000 0.498 107 N N 0.508 119.189 118.700 -0.031 0.000 2.396 107 N HA -0.129 4.611 4.740 -0.000 0.000 0.180 107 N C 1.554 176.969 175.510 -0.159 0.000 1.028 107 N CA 0.893 53.864 53.050 -0.132 0.000 0.893 107 N CB -0.317 38.160 38.487 -0.017 0.000 0.967 107 N HN 0.520 nan 8.380 nan 0.000 0.440 108 Q N -1.025 118.703 119.800 -0.120 0.000 2.172 108 Q HA 0.082 4.422 4.340 -0.000 0.000 0.200 108 Q C -0.094 175.719 176.000 -0.311 0.000 0.964 108 Q CA 0.531 56.278 55.803 -0.092 0.000 0.855 108 Q CB 0.472 29.225 28.738 0.025 0.000 0.918 108 Q HN 0.246 nan 8.270 nan 0.000 0.444 109 c N -0.883 117.449 118.600 -0.446 0.000 3.246 109 c HA 0.565 5.135 4.570 -0.000 0.000 0.448 109 c C -0.581 173.196 174.090 -0.523 0.000 0.919 109 c CA -0.481 55.467 56.329 -0.635 0.000 1.207 109 c CB 0.488 42.247 42.510 -1.250 0.000 1.630 109 c HN 0.479 nan 8.230 nan 0.000 0.632 110 G N 2.560 110.977 108.800 -0.638 0.000 2.663 110 G HA2 0.882 4.842 3.960 -0.000 0.000 0.299 110 G HA3 0.882 4.842 3.960 -0.000 0.000 0.299 110 G C -1.120 173.524 174.900 -0.425 0.000 1.372 110 G CA 0.219 44.979 45.100 -0.567 0.000 0.781 110 G HN 1.144 nan 8.290 nan 0.000 0.491 111 T N -1.750 112.726 114.554 -0.129 0.000 2.977 111 T HA 0.344 4.694 4.350 -0.000 0.000 0.345 111 T C -0.555 174.081 174.700 -0.106 0.000 1.562 111 T CA -0.257 61.778 62.100 -0.107 0.000 1.090 111 T CB 0.807 69.580 68.868 -0.158 0.000 1.383 111 T HN 0.793 nan 8.240 nan 0.000 0.484 112 c N 4.071 122.681 118.600 0.017 0.000 2.353 112 c HA 0.251 4.821 4.570 -0.000 0.000 0.338 112 c C 2.337 176.427 174.090 0.001 0.000 1.343 112 c CA -0.517 55.818 56.329 0.010 0.000 1.760 112 c CB -2.640 39.904 42.510 0.057 0.000 2.111 112 c HN 1.042 nan 8.230 nan 0.000 0.576 113 N N 1.747 120.437 118.700 -0.018 0.000 2.139 113 N HA -0.199 4.541 4.740 -0.000 0.000 0.199 113 N C 0.934 176.366 175.510 -0.129 0.000 1.003 113 N CA 1.718 54.768 53.050 -0.001 0.000 0.892 113 N CB 0.178 38.719 38.487 0.090 0.000 1.039 113 N HN 0.514 nan 8.380 nan 0.000 0.461 114 E N -0.543 119.587 120.200 -0.116 0.000 3.136 114 E HA 0.088 4.438 4.350 -0.000 0.000 0.271 114 E C -0.433 175.949 176.600 -0.363 0.000 1.454 114 E CA 0.061 56.227 56.400 -0.391 0.000 1.194 114 E CB -0.045 29.547 29.700 -0.180 0.000 1.175 114 E HN 0.246 nan 8.360 nan 0.000 0.726 115 F N 0.782 120.758 119.950 0.045 0.000 2.467 115 F HA 0.247 4.774 4.527 -0.000 0.000 0.349 115 F C 0.465 176.276 175.800 0.020 0.000 1.182 115 F CA -0.438 57.579 58.000 0.029 0.000 1.279 115 F CB -0.164 38.849 39.000 0.022 0.000 1.626 115 F HN 0.208 nan 8.300 nan 0.000 0.596 116 K N 0.019 120.511 120.400 0.153 0.000 3.399 116 K HA -0.204 4.116 4.320 -0.000 0.000 0.298 116 K C -0.465 176.152 176.600 0.027 0.000 1.326 116 K CA 0.497 56.830 56.287 0.076 0.000 0.874 116 K CB -1.356 31.189 32.500 0.074 0.000 1.403 116 K HN 0.522 nan 8.250 nan 0.000 0.492 117 E N 1.026 121.240 120.200 0.025 0.000 2.121 117 E HA 0.220 4.570 4.350 -0.000 0.000 0.255 117 E C -0.811 175.808 176.600 0.032 0.000 0.906 117 E CA -0.560 55.849 56.400 0.015 0.000 0.745 117 E CB 0.679 30.395 29.700 0.026 0.000 1.155 117 E HN 0.219 nan 8.360 nan 0.000 0.424 118 c N 3.460 122.008 118.600 -0.087 0.000 2.369 118 c HA 0.500 5.070 4.570 -0.000 0.000 0.358 118 c C -0.047 173.929 174.090 -0.189 0.000 1.274 118 c CA -0.745 55.458 56.329 -0.210 0.000 1.935 118 c CB -1.087 41.101 42.510 -0.537 0.000 2.431 118 c HN 0.808 nan 8.230 nan 0.000 0.545 119 H N 0.017 119.111 119.070 0.041 0.000 2.949 119 H HA 0.799 5.355 4.556 0.000 0.000 0.356 119 H C -0.463 175.053 175.328 0.312 0.000 1.212 119 H CA -0.743 55.359 56.048 0.090 0.000 1.136 119 H CB 0.863 30.649 29.762 0.040 0.000 1.869 119 H HN 0.727 nan 8.280 nan 0.000 0.556 120 A N 1.362 124.385 122.820 0.338 0.000 2.354 120 A HA 0.472 4.792 4.320 -0.000 0.000 0.269 120 A C -0.243 177.456 177.584 0.191 0.000 1.109 120 A CA -0.726 51.453 52.037 0.236 0.000 0.800 120 A CB -0.068 19.044 19.000 0.186 0.000 1.045 120 A HN 0.634 nan 8.150 nan 0.000 0.489 121 I N 3.083 123.684 120.570 0.052 0.000 2.315 121 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 121 I C 1.042 177.260 176.117 0.167 0.000 1.006 121 I CA -0.416 60.934 61.300 0.082 0.000 1.265 121 I CB 1.308 39.291 38.000 -0.028 0.000 1.387 121 I HN 0.836 nan 8.210 nan 0.000 0.475 122 R N 3.149 123.770 120.500 0.202 0.000 2.173 122 R HA 0.039 4.379 4.340 -0.000 0.000 0.208 122 R C 0.282 176.729 176.300 0.245 0.000 1.035 122 R CA 0.475 56.708 56.100 0.222 0.000 1.004 122 R CB -0.186 30.188 30.300 0.124 0.000 0.917 122 R HN 0.469 nan 8.270 nan 0.000 0.462 123 N N 0.671 119.504 118.700 0.221 0.000 2.518 123 N HA 0.137 4.877 4.740 -0.000 0.000 0.254 123 N C -1.570 174.048 175.510 0.180 0.000 0.979 123 N CA -0.584 52.528 53.050 0.104 0.000 0.930 123 N CB 0.538 39.047 38.487 0.035 0.000 1.152 123 N HN 0.046 nan 8.380 nan 0.000 0.505 124 Y N -1.079 119.186 120.300 -0.058 0.000 2.638 124 Y HA 0.557 5.107 4.550 -0.000 0.000 0.335 124 Y C -0.299 175.518 175.900 -0.137 0.000 1.155 124 Y CA -1.254 56.799 58.100 -0.078 0.000 1.046 124 Y CB 0.466 38.891 38.460 -0.058 0.000 1.303 124 Y HN 0.029 nan 8.280 nan 0.000 0.460 125 T N 3.289 117.785 114.554 -0.097 0.000 2.930 125 T HA 0.433 4.783 4.350 -0.000 0.000 0.306 125 T C -0.570 173.927 174.700 -0.338 0.000 1.045 125 T CA -0.032 61.875 62.100 -0.322 0.000 1.134 125 T CB 0.174 68.816 68.868 -0.377 0.000 0.961 125 T HN 0.505 nan 8.240 nan 0.000 0.545 126 L N 2.589 123.489 121.223 -0.539 0.000 2.409 126 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 126 L C -1.186 175.375 176.870 -0.514 0.000 0.980 126 L CA -0.841 53.745 54.840 -0.424 0.000 0.826 126 L CB 1.877 43.670 42.059 -0.443 0.000 1.268 126 L HN 0.731 nan 8.230 nan 0.000 0.407 127 W N 3.630 124.846 121.300 -0.140 0.000 2.335 127 W HA 0.561 5.222 4.660 0.000 0.000 0.307 127 W C 0.297 176.734 176.519 -0.137 0.000 1.117 127 W CA -0.375 56.900 57.345 -0.117 0.000 1.228 127 W CB 1.150 30.558 29.460 -0.086 0.000 1.240 127 W HN 0.296 nan 8.180 nan 0.000 0.468 128 R N 1.295 121.837 120.500 0.071 0.000 2.758 128 R HA 0.756 5.096 4.340 -0.000 0.000 0.265 128 R C -1.030 175.326 176.300 0.093 0.000 1.016 128 R CA -1.081 55.016 56.100 -0.004 0.000 1.040 128 R CB 1.914 32.147 30.300 -0.111 0.000 1.152 128 R HN 0.215 nan 8.270 nan 0.000 0.503 129 V N 0.990 120.967 119.914 0.106 0.000 2.628 129 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 129 V C 0.634 176.906 176.094 0.296 0.000 1.045 129 V CA -0.158 62.264 62.300 0.204 0.000 0.905 129 V CB 1.807 33.793 31.823 0.272 0.000 0.997 129 V HN 1.020 nan 8.190 nan 0.000 0.436 130 G N 2.818 111.767 108.800 0.247 0.000 2.832 130 G HA2 0.075 4.035 3.960 -0.000 0.000 0.187 130 G HA3 0.075 4.035 3.960 -0.000 0.000 0.187 130 G C -0.058 174.991 174.900 0.248 0.000 1.817 130 G CA -0.090 45.176 45.100 0.276 0.000 0.896 130 G HN 0.639 nan 8.290 nan 0.000 0.453 131 D N 0.464 120.909 120.400 0.076 0.000 2.382 131 D HA 0.445 5.085 4.640 -0.000 0.000 0.245 131 D C -0.597 175.635 176.300 -0.113 0.000 1.120 131 D CA 0.480 54.433 54.000 -0.079 0.000 0.890 131 D CB 0.995 41.737 40.800 -0.096 0.000 1.201 131 D HN 0.442 nan 8.370 nan 0.000 0.433 132 Y N -1.584 118.464 120.300 -0.421 0.000 2.588 132 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 132 Y C -0.065 175.377 175.900 -0.764 0.000 1.065 132 Y CA -1.160 56.523 58.100 -0.694 0.000 1.038 132 Y CB 1.698 39.873 38.460 -0.475 0.000 1.297 132 Y HN 0.482 nan 8.280 nan 0.000 0.467 133 G N 0.028 108.166 108.800 -1.104 0.000 2.489 133 G HA2 0.478 4.438 3.960 -0.000 0.000 0.305 133 G HA3 0.478 4.438 3.960 -0.000 0.000 0.305 133 G C -1.956 172.621 174.900 -0.538 0.000 1.311 133 G CA -0.728 43.911 45.100 -0.768 0.000 0.813 133 G HN 0.748 nan 8.290 nan 0.000 0.480 134 S N -1.053 114.570 115.700 -0.128 0.000 2.600 134 S HA 0.903 5.373 4.470 -0.000 0.000 0.300 134 S C -0.580 174.114 174.600 0.157 0.000 1.087 134 S CA -0.259 57.951 58.200 0.017 0.000 0.965 134 S CB 1.085 64.316 63.200 0.052 0.000 1.089 134 S HN 1.491 nan 8.310 nan 0.000 0.496 135 L N 0.663 121.952 121.223 0.109 0.000 2.933 135 L HA 0.930 5.270 4.340 -0.000 0.000 0.271 135 L C -1.553 175.344 176.870 0.044 0.000 1.071 135 L CA -0.808 54.080 54.840 0.081 0.000 0.938 135 L CB 1.245 43.326 42.059 0.036 0.000 1.534 135 L HN 0.843 nan 8.230 nan 0.000 0.396 136 S N -0.930 114.786 115.700 0.026 0.000 2.578 136 S HA 0.813 5.283 4.470 -0.000 0.000 0.272 136 S C -0.383 174.226 174.600 0.015 0.000 1.145 136 S CA -0.008 58.208 58.200 0.026 0.000 0.835 136 S CB 0.954 64.203 63.200 0.081 0.000 1.104 136 S HN 2.634 nan 8.310 nan 0.000 0.458 137 G N 1.434 110.248 108.800 0.022 0.000 3.039 137 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 137 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 137 G C 0.179 175.124 174.900 0.075 0.000 1.066 137 G CA 0.118 45.249 45.100 0.052 0.000 0.774 137 G HN 1.223 nan 8.290 nan 0.000 0.591 138 R N 1.212 121.820 120.500 0.180 0.000 2.190 138 R HA -0.276 4.064 4.340 -0.000 0.000 0.255 138 R C 2.125 178.505 176.300 0.134 0.000 1.143 138 R CA 2.964 59.256 56.100 0.321 0.000 0.965 138 R CB -0.239 30.201 30.300 0.233 0.000 0.889 138 R HN 0.659 nan 8.270 nan 0.000 0.448 139 E N 0.193 120.407 120.200 0.022 0.000 2.047 139 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 139 E C 2.017 178.579 176.600 -0.064 0.000 0.987 139 E CA 1.590 57.959 56.400 -0.052 0.000 0.799 139 E CB -0.002 29.669 29.700 -0.047 0.000 0.752 139 E HN 0.402 nan 8.360 nan 0.000 0.449 140 K N -0.159 120.214 120.400 -0.044 0.000 2.062 140 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 140 K C 2.227 178.769 176.600 -0.096 0.000 1.051 140 K CA 1.137 57.382 56.287 -0.071 0.000 0.941 140 K CB -0.154 32.309 32.500 -0.062 0.000 0.719 140 K HN 0.110 nan 8.250 nan 0.000 0.440 141 M N 0.552 120.105 119.600 -0.078 0.000 2.082 141 M HA -0.229 4.251 4.480 -0.000 0.000 0.258 141 M C 2.340 178.620 176.300 -0.033 0.000 1.071 141 M CA 1.881 57.115 55.300 -0.109 0.000 1.103 141 M CB -0.371 32.098 32.600 -0.219 0.000 1.307 141 M HN 0.142 nan 8.290 nan 0.000 0.409 142 M N -0.511 119.067 119.600 -0.036 0.000 2.195 142 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 142 M C 2.315 178.562 176.300 -0.087 0.000 1.066 142 M CA 1.695 56.835 55.300 -0.267 0.000 1.089 142 M CB -0.661 31.480 32.600 -0.765 0.000 1.377 142 M HN 0.419 nan 8.290 nan 0.000 0.411 143 A N -0.336 122.442 122.820 -0.069 0.000 1.930 143 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 143 A C 1.962 179.565 177.584 0.032 0.000 1.176 143 A CA 1.574 53.607 52.037 -0.007 0.000 0.632 143 A CB -0.413 18.557 19.000 -0.050 0.000 0.819 143 A HN 0.379 nan 8.150 nan 0.000 0.445 144 E N 0.671 120.836 120.200 -0.058 0.000 2.047 144 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 144 E C 1.714 178.316 176.600 0.003 0.000 0.987 144 E CA 1.450 57.755 56.400 -0.158 0.000 0.799 144 E CB -0.420 29.041 29.700 -0.398 0.000 0.752 144 E HN 0.608 nan 8.360 nan 0.000 0.449 145 I N -0.169 120.491 120.570 0.150 0.000 2.142 145 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 145 I C 2.240 178.682 176.117 0.542 0.000 1.078 145 I CA 1.566 63.103 61.300 0.395 0.000 1.343 145 I CB -0.482 37.855 38.000 0.563 0.000 1.046 145 I HN 0.200 nan 8.210 nan 0.000 0.405 146 Y N 1.587 122.054 120.300 0.279 0.000 2.315 146 Y HA -0.271 4.279 4.550 0.000 0.000 0.288 146 Y C 2.325 178.217 175.900 -0.013 0.000 1.154 146 Y CA 1.350 59.368 58.100 -0.136 0.000 1.229 146 Y CB -0.201 38.122 38.460 -0.229 0.000 0.980 146 Y HN 0.141 nan 8.280 nan 0.000 0.540 147 A N -0.186 122.658 122.820 0.040 0.000 1.911 147 A HA -0.019 4.301 4.320 -0.000 0.000 0.212 147 A C 1.714 179.303 177.584 0.008 0.000 1.189 147 A CA 1.386 53.401 52.037 -0.036 0.000 0.639 147 A CB -0.178 18.828 19.000 0.011 0.000 0.839 147 A HN 0.536 nan 8.150 nan 0.000 0.449 148 N N -1.169 117.556 118.700 0.041 0.000 2.159 148 N HA 0.331 5.071 4.740 -0.000 0.000 0.217 148 N C 0.568 176.004 175.510 -0.124 0.000 1.223 148 N CA 0.953 53.985 53.050 -0.030 0.000 0.896 148 N CB 1.496 39.962 38.487 -0.035 0.000 1.064 148 N HN 0.624 nan 8.380 nan 0.000 0.518 149 G N 1.463 110.236 108.800 -0.044 0.000 2.479 149 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 149 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 149 G C -3.192 171.697 174.900 -0.019 0.000 1.295 149 G CA -1.151 43.715 45.100 -0.390 0.000 0.922 149 G HN -0.129 nan 8.290 nan 0.000 0.582 150 P HA 0.397 nan 4.420 nan 0.000 0.269 150 P C 0.344 177.717 177.300 0.122 0.000 1.211 150 P CA 0.233 63.415 63.100 0.137 0.000 0.781 150 P CB 0.351 32.119 31.700 0.113 0.000 0.877 151 I N -2.691 117.949 120.570 0.117 0.000 3.108 151 I HA 0.663 4.833 4.170 -0.000 0.000 0.312 151 I C -0.605 175.580 176.117 0.113 0.000 1.095 151 I CA -1.077 60.304 61.300 0.136 0.000 1.000 151 I CB 2.373 40.397 38.000 0.039 0.000 1.229 151 I HN 0.108 nan 8.210 nan 0.000 0.454 152 S N 2.023 117.832 115.700 0.182 0.000 2.429 152 S HA 0.667 5.137 4.470 -0.000 0.000 0.302 152 S C -0.750 173.856 174.600 0.009 0.000 1.115 152 S CA -0.335 57.922 58.200 0.095 0.000 1.095 152 S CB 0.203 63.528 63.200 0.208 0.000 0.987 152 S HN 0.688 nan 8.310 nan 0.000 0.474 153 c N 3.685 122.240 118.600 -0.076 0.000 2.634 153 c HA 0.837 5.407 4.570 -0.000 0.000 0.313 153 c C 1.142 175.176 174.090 -0.093 0.000 1.198 153 c CA -1.006 55.266 56.329 -0.096 0.000 1.605 153 c CB 0.825 43.243 42.510 -0.154 0.000 2.196 153 c HN 1.012 nan 8.230 nan 0.000 0.486 154 G N 0.706 109.489 108.800 -0.028 0.000 2.572 154 G HA2 0.624 4.584 3.960 -0.000 0.000 0.261 154 G HA3 0.624 4.584 3.960 -0.000 0.000 0.261 154 G C -0.891 173.993 174.900 -0.026 0.000 1.197 154 G CA -0.050 45.048 45.100 -0.002 0.000 0.870 154 G HN 0.826 nan 8.290 nan 0.000 0.548 155 I N -0.558 120.009 120.570 -0.005 0.000 3.021 155 I HA 0.337 4.507 4.170 -0.000 0.000 0.305 155 I C -1.082 175.052 176.117 0.027 0.000 1.434 155 I CA -1.048 60.253 61.300 0.002 0.000 0.969 155 I CB 2.348 40.333 38.000 -0.025 0.000 1.328 155 I HN 0.538 nan 8.210 nan 0.000 0.486 156 M N 5.188 124.783 119.600 -0.008 0.000 2.069 156 M HA 0.552 5.032 4.480 -0.000 0.000 0.349 156 M C -0.635 175.656 176.300 -0.015 0.000 1.194 156 M CA -0.406 54.844 55.300 -0.083 0.000 1.081 156 M CB 0.946 33.437 32.600 -0.181 0.000 1.500 156 M HN 0.635 nan 8.290 nan 0.000 0.438 157 A N 4.148 126.985 122.820 0.028 0.000 2.362 157 A HA 0.580 4.900 4.320 -0.000 0.000 0.276 157 A C 0.157 177.786 177.584 0.074 0.000 1.153 157 A CA -0.253 51.840 52.037 0.094 0.000 0.813 157 A CB 0.062 19.136 19.000 0.123 0.000 1.081 157 A HN 0.840 nan 8.150 nan 0.000 0.507 158 T N -0.937 113.691 114.554 0.124 0.000 2.926 158 T HA 0.435 4.785 4.350 -0.000 0.000 0.289 158 T C 0.786 175.573 174.700 0.144 0.000 1.054 158 T CA -0.393 61.776 62.100 0.116 0.000 1.015 158 T CB 1.424 70.376 68.868 0.140 0.000 1.167 158 T HN 0.583 nan 8.240 nan 0.000 0.526 159 E N -0.008 120.261 120.200 0.116 0.000 2.077 159 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 159 E C 2.107 178.803 176.600 0.159 0.000 0.989 159 E CA 0.853 57.315 56.400 0.103 0.000 0.800 159 E CB -0.001 29.747 29.700 0.079 0.000 0.746 159 E HN 0.589 nan 8.360 nan 0.000 0.452 160 R N 0.302 120.924 120.500 0.203 0.000 2.092 160 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 160 R C 2.613 179.132 176.300 0.364 0.000 1.119 160 R CA 0.554 56.820 56.100 0.277 0.000 0.970 160 R CB -0.166 30.317 30.300 0.305 0.000 0.864 160 R HN 0.242 nan 8.270 nan 0.000 0.440 161 L N 0.171 121.589 121.223 0.326 0.000 2.056 161 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 161 L C 2.336 179.534 176.870 0.547 0.000 1.078 161 L CA 1.452 56.428 54.840 0.226 0.000 0.749 161 L CB -0.489 41.660 42.059 0.149 0.000 0.901 161 L HN 0.270 nan 8.230 nan 0.000 0.433 162 A N -0.386 122.720 122.820 0.476 0.000 1.940 162 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 162 A C 1.951 179.838 177.584 0.505 0.000 1.176 162 A CA 2.059 54.375 52.037 0.464 0.000 0.631 162 A CB -0.776 18.270 19.000 0.077 0.000 0.814 162 A HN 0.585 nan 8.150 nan 0.000 0.446 163 N N -1.987 116.913 118.700 0.334 0.000 2.457 163 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 163 N C 0.223 175.831 175.510 0.164 0.000 1.050 163 N CA -0.103 53.078 53.050 0.218 0.000 0.906 163 N CB -0.059 38.535 38.487 0.178 0.000 0.968 163 N HN 0.634 nan 8.380 nan 0.000 0.445 164 Y N 1.580 121.900 120.300 0.033 0.000 2.993 164 Y HA -0.203 4.347 4.550 -0.000 0.000 0.340 164 Y C 1.200 176.840 175.900 -0.433 0.000 1.273 164 Y CA 1.012 58.992 58.100 -0.200 0.000 1.545 164 Y CB 0.630 38.865 38.460 -0.374 0.000 1.275 164 Y HN -0.028 nan 8.280 nan 0.000 0.617 165 T N 1.463 115.473 114.554 -0.907 0.000 3.326 165 T HA 0.538 4.888 4.350 -0.000 0.000 0.302 165 T C 0.023 174.222 174.700 -0.836 0.000 0.908 165 T CA 0.099 61.735 62.100 -0.775 0.000 0.933 165 T CB -0.157 68.501 68.868 -0.351 0.000 1.194 165 T HN 1.284 nan 8.240 nan 0.000 0.585 166 G N -0.793 107.247 108.800 -1.267 0.000 2.358 166 G HA2 0.568 4.528 3.960 -0.000 0.000 0.303 166 G HA3 0.568 4.528 3.960 -0.000 0.000 0.303 166 G C -0.062 174.673 174.900 -0.275 0.000 1.537 166 G CA 0.155 44.858 45.100 -0.662 0.000 0.928 166 G HN 1.642 nan 8.290 nan 0.000 0.656 167 G N -1.063 107.702 108.800 -0.060 0.000 2.787 167 G HA2 0.134 4.094 3.960 -0.000 0.000 0.685 167 G HA3 0.134 4.094 3.960 -0.000 0.000 0.685 167 G C 0.088 175.095 174.900 0.179 0.000 1.437 167 G CA -0.266 44.864 45.100 0.050 0.000 0.872 167 G HN 1.482 nan 8.290 nan 0.000 0.566 168 I N 1.402 121.991 120.570 0.030 0.000 2.578 168 I HA 0.132 4.302 4.170 -0.000 0.000 0.286 168 I C 0.716 176.874 176.117 0.067 0.000 1.126 168 I CA 0.014 61.303 61.300 -0.018 0.000 1.380 168 I CB 0.092 38.041 38.000 -0.085 0.000 1.408 168 I HN 0.490 nan 8.210 nan 0.000 0.532 169 Y N 6.684 126.953 120.300 -0.052 0.000 2.307 169 Y HA 0.631 5.181 4.550 0.000 0.000 0.324 169 Y C 0.047 175.888 175.900 -0.097 0.000 1.238 169 Y CA -0.493 57.572 58.100 -0.057 0.000 1.280 169 Y CB 1.275 39.627 38.460 -0.181 0.000 1.248 169 Y HN 0.612 nan 8.280 nan 0.000 0.508 170 A N 4.804 127.313 122.820 -0.518 0.000 2.532 170 A HA 0.469 4.789 4.320 -0.000 0.000 0.296 170 A C -1.609 175.766 177.584 -0.347 0.000 1.058 170 A CA -0.707 51.151 52.037 -0.297 0.000 0.729 170 A CB 1.219 19.987 19.000 -0.386 0.000 1.285 170 A HN 0.720 nan 8.150 nan 0.000 0.396 171 E N 2.206 122.410 120.200 0.007 0.000 2.302 171 E HA 0.368 4.718 4.350 -0.000 0.000 0.263 171 E C -1.684 175.097 176.600 0.302 0.000 0.897 171 E CA -0.533 55.928 56.400 0.101 0.000 0.809 171 E CB 1.070 30.824 29.700 0.091 0.000 1.270 171 E HN 0.736 nan 8.360 nan 0.000 0.410 172 Y N 4.020 124.526 120.300 0.345 0.000 2.610 172 Y HA 0.092 4.642 4.550 0.000 0.000 0.332 172 Y C -0.619 175.322 175.900 0.069 0.000 1.201 172 Y CA 0.758 58.962 58.100 0.174 0.000 1.465 172 Y CB 0.630 39.216 38.460 0.211 0.000 1.283 172 Y HN 0.440 nan 8.280 nan 0.000 0.563 173 Q N 4.879 124.118 119.800 -0.935 0.000 2.284 173 Q HA 0.108 4.448 4.340 -0.000 0.000 0.269 173 Q C -0.522 174.957 176.000 -0.867 0.000 1.026 173 Q CA -0.296 55.109 55.803 -0.663 0.000 0.831 173 Q CB 1.846 30.437 28.738 -0.244 0.000 1.322 173 Q HN 0.936 nan 8.270 nan 0.000 0.419 174 D N -0.898 119.155 120.400 -0.579 0.000 2.349 174 D HA 0.011 4.651 4.640 -0.000 0.000 0.215 174 D C -0.158 176.068 176.300 -0.124 0.000 1.016 174 D CA 0.387 54.211 54.000 -0.294 0.000 0.870 174 D CB 0.533 41.330 40.800 -0.004 0.000 0.917 174 D HN 0.176 nan 8.370 nan 0.000 0.524 175 T N 0.347 114.846 114.554 -0.093 0.000 3.348 175 T HA 0.312 4.662 4.350 -0.000 0.000 0.328 175 T C -0.659 174.074 174.700 0.054 0.000 0.913 175 T CA -0.830 61.272 62.100 0.003 0.000 1.043 175 T CB 1.343 70.239 68.868 0.046 0.000 1.021 175 T HN 0.215 nan 8.240 nan 0.000 0.461 176 T N 1.119 115.696 114.554 0.038 0.000 2.918 176 T HA 0.812 5.162 4.350 -0.000 0.000 0.283 176 T C -0.752 174.047 174.700 0.164 0.000 1.001 176 T CA -0.803 61.318 62.100 0.034 0.000 1.041 176 T CB 1.022 69.885 68.868 -0.008 0.000 1.028 176 T HN 0.657 nan 8.240 nan 0.000 0.511 177 Y N -0.011 120.305 120.300 0.027 0.000 2.348 177 Y HA 0.536 5.086 4.550 -0.000 0.000 0.321 177 Y C -1.014 174.919 175.900 0.054 0.000 1.163 177 Y CA -1.992 56.128 58.100 0.033 0.000 1.070 177 Y CB 0.438 38.915 38.460 0.028 0.000 1.250 177 Y HN 0.504 nan 8.280 nan 0.000 0.425 178 I N 4.700 125.360 120.570 0.150 0.000 2.741 178 I HA -0.020 4.150 4.170 -0.000 0.000 0.288 178 I C 0.324 176.544 176.117 0.171 0.000 1.192 178 I CA 0.407 61.773 61.300 0.111 0.000 1.426 178 I CB 0.024 38.095 38.000 0.119 0.000 1.367 178 I HN 0.948 nan 8.210 nan 0.000 0.563 179 N N 4.385 123.165 118.700 0.134 0.000 2.110 179 N HA 0.047 4.787 4.740 -0.000 0.000 0.230 179 N C -0.287 175.379 175.510 0.260 0.000 1.353 179 N CA -0.348 52.823 53.050 0.201 0.000 0.807 179 N CB 0.187 38.800 38.487 0.209 0.000 1.244 179 N HN 0.714 nan 8.380 nan 0.000 0.504 180 H N -0.634 118.486 119.070 0.083 0.000 3.079 180 H HA 0.639 5.195 4.556 -0.000 0.000 0.356 180 H C -1.812 173.520 175.328 0.007 0.000 1.221 180 H CA -0.514 55.573 56.048 0.065 0.000 1.185 180 H CB 1.695 31.485 29.762 0.046 0.000 1.882 180 H HN -0.117 nan 8.280 nan 0.000 0.543 181 V N 4.024 123.638 119.914 -0.500 0.000 2.769 181 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 181 V C -0.358 175.309 176.094 -0.711 0.000 1.058 181 V CA -0.712 61.344 62.300 -0.406 0.000 0.952 181 V CB 1.611 33.338 31.823 -0.160 0.000 1.019 181 V HN 0.616 nan 8.190 nan 0.000 0.445 182 V N 1.204 120.842 119.914 -0.459 0.000 3.232 182 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 182 V C -0.674 175.238 176.094 -0.303 0.000 1.311 182 V CA -0.327 61.694 62.300 -0.466 0.000 1.061 182 V CB 2.842 34.394 31.823 -0.452 0.000 1.085 182 V HN 0.961 nan 8.190 nan 0.000 0.447 183 S N 0.849 116.362 115.700 -0.311 0.000 2.532 183 S HA 0.803 5.273 4.470 -0.000 0.000 0.301 183 S C -1.310 173.185 174.600 -0.174 0.000 1.083 183 S CA -0.454 57.620 58.200 -0.210 0.000 1.025 183 S CB 1.709 64.782 63.200 -0.211 0.000 1.056 183 S HN 0.582 nan 8.310 nan 0.000 0.494 184 V N 4.077 123.951 119.914 -0.066 0.000 2.334 184 V HA 0.619 4.739 4.120 -0.000 0.000 0.281 184 V C 0.753 176.969 176.094 0.203 0.000 1.016 184 V CA -0.273 62.047 62.300 0.033 0.000 0.832 184 V CB 0.821 32.586 31.823 -0.098 0.000 0.999 184 V HN 1.046 nan 8.190 nan 0.000 0.439 185 A N 3.639 126.658 122.820 0.332 0.000 2.387 185 A HA 0.783 5.103 4.320 -0.000 0.000 0.234 185 A C 0.923 178.861 177.584 0.590 0.000 1.253 185 A CA 0.561 52.900 52.037 0.503 0.000 0.894 185 A CB -0.006 19.345 19.000 0.586 0.000 0.963 185 A HN 1.343 nan 8.150 nan 0.000 0.508 186 G N -1.521 107.637 108.800 0.596 0.000 2.345 186 G HA2 0.391 4.351 3.960 -0.000 0.000 0.285 186 G HA3 0.391 4.351 3.960 -0.000 0.000 0.285 186 G C -1.349 173.978 174.900 0.712 0.000 1.297 186 G CA -0.159 45.273 45.100 0.552 0.000 0.875 186 G HN 1.291 nan 8.290 nan 0.000 0.506 187 W N -1.181 120.307 121.300 0.313 0.000 3.074 187 W HA 0.871 5.531 4.660 -0.000 0.000 0.332 187 W C -0.031 176.403 176.519 -0.142 0.000 1.253 187 W CA -0.883 56.525 57.345 0.105 0.000 1.180 187 W CB 1.252 30.697 29.460 -0.025 0.000 1.445 187 W HN 1.676 nan 8.180 nan 0.000 0.573 188 G N 0.432 108.948 108.800 -0.473 0.000 2.623 188 G HA2 0.659 4.619 3.960 -0.000 0.000 0.290 188 G HA3 0.659 4.619 3.960 -0.000 0.000 0.290 188 G C -2.260 172.030 174.900 -1.017 0.000 1.437 188 G CA -1.254 43.420 45.100 -0.711 0.000 0.798 188 G HN 0.765 nan 8.290 nan 0.000 0.488 189 I N 0.971 121.300 120.570 -0.402 0.000 2.382 189 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 189 I C 0.291 176.457 176.117 0.082 0.000 1.007 189 I CA -0.673 60.540 61.300 -0.144 0.000 1.142 189 I CB 2.075 40.041 38.000 -0.055 0.000 1.289 189 I HN 0.371 nan 8.210 nan 0.000 0.453 190 S N 6.102 121.963 115.700 0.268 0.000 3.681 190 S HA 0.163 4.633 4.470 -0.000 0.000 0.203 190 S C -0.322 174.360 174.600 0.137 0.000 1.408 190 S CA -0.345 58.000 58.200 0.243 0.000 0.942 190 S CB -0.755 62.616 63.200 0.286 0.000 1.437 190 S HN 0.684 nan 8.310 nan 0.000 0.482 191 D N 2.169 122.622 120.400 0.089 0.000 3.830 191 D HA -0.142 4.498 4.640 -0.000 0.000 0.247 191 D C 1.058 177.396 176.300 0.062 0.000 1.073 191 D CA 1.220 55.256 54.000 0.061 0.000 1.116 191 D CB -1.346 39.486 40.800 0.053 0.000 0.909 191 D HN 0.929 nan 8.370 nan 0.000 0.418 192 G N 1.037 109.866 108.800 0.048 0.000 2.451 192 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.253 192 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.253 192 G C 0.580 175.520 174.900 0.066 0.000 1.033 192 G CA 1.040 46.166 45.100 0.043 0.000 0.633 192 G HN 0.693 nan 8.290 nan 0.000 0.537 193 T N 1.629 116.247 114.554 0.106 0.000 2.723 193 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 193 T C 0.124 174.904 174.700 0.132 0.000 0.925 193 T CA 0.188 62.381 62.100 0.155 0.000 1.030 193 T CB 1.836 70.818 68.868 0.190 0.000 0.905 193 T HN 0.537 nan 8.240 nan 0.000 0.502 194 E N 3.212 123.442 120.200 0.049 0.000 2.343 194 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 194 E C -1.001 175.563 176.600 -0.061 0.000 1.047 194 E CA -0.764 55.575 56.400 -0.101 0.000 0.874 194 E CB 0.598 30.208 29.700 -0.150 0.000 1.033 194 E HN 0.742 nan 8.360 nan 0.000 0.409 195 Y N 0.230 120.481 120.300 -0.083 0.000 2.609 195 Y HA 0.476 5.026 4.550 -0.000 0.000 0.336 195 Y C -1.618 174.285 175.900 0.005 0.000 1.129 195 Y CA -1.550 56.502 58.100 -0.080 0.000 1.040 195 Y CB 0.645 39.123 38.460 0.030 0.000 1.310 195 Y HN 0.429 nan 8.280 nan 0.000 0.460 196 W N 2.804 124.359 121.300 0.424 0.000 2.315 196 W HA 0.621 5.281 4.660 0.000 0.000 0.316 196 W C -0.732 176.051 176.519 0.439 0.000 1.211 196 W CA -0.652 56.919 57.345 0.377 0.000 1.201 196 W CB 1.242 30.846 29.460 0.241 0.000 1.184 196 W HN 0.354 nan 8.180 nan 0.000 0.544 197 I N 4.822 125.820 120.570 0.714 0.000 2.291 197 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 197 I C -0.126 176.278 176.117 0.477 0.000 1.050 197 I CA -0.617 61.027 61.300 0.574 0.000 1.245 197 I CB 0.297 38.612 38.000 0.526 0.000 1.405 197 I HN 0.120 nan 8.210 nan 0.000 0.478 198 V N 7.016 127.144 119.914 0.356 0.000 2.628 198 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 198 V C -0.359 175.621 176.094 -0.189 0.000 1.045 198 V CA -0.720 61.632 62.300 0.087 0.000 0.905 198 V CB 1.864 33.697 31.823 0.017 0.000 0.997 198 V HN 0.853 nan 8.190 nan 0.000 0.436 199 R N 4.700 124.748 120.500 -0.755 0.000 2.265 199 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 199 R C -0.623 175.178 176.300 -0.831 0.000 1.006 199 R CA -0.406 54.767 56.100 -1.544 0.000 0.880 199 R CB 1.047 30.144 30.300 -2.006 0.000 1.077 199 R HN 0.883 nan 8.270 nan 0.000 0.454 200 N N 1.046 119.336 118.700 -0.684 0.000 2.530 200 N HA 0.198 4.938 4.740 -0.000 0.000 0.283 200 N C -0.617 174.558 175.510 -0.559 0.000 1.238 200 N CA -0.563 52.082 53.050 -0.674 0.000 0.971 200 N CB 1.763 39.687 38.487 -0.939 0.000 1.195 200 N HN 0.670 nan 8.380 nan 0.000 0.583 201 S N -0.624 114.712 115.700 -0.607 0.000 2.809 201 S HA 0.248 4.718 4.470 -0.000 0.000 0.248 201 S C -0.172 174.295 174.600 -0.223 0.000 1.071 201 S CA -0.641 57.310 58.200 -0.414 0.000 1.059 201 S CB -0.450 62.444 63.200 -0.510 0.000 0.923 201 S HN 0.529 nan 8.310 nan 0.000 0.516 202 W N 2.514 123.592 121.300 -0.370 0.000 3.330 202 W HA 0.588 5.248 4.660 -0.000 0.000 0.348 202 W C 1.184 177.657 176.519 -0.078 0.000 1.205 202 W CA -0.211 56.962 57.345 -0.286 0.000 1.841 202 W CB -0.735 28.414 29.460 -0.518 0.000 1.084 202 W HN 0.697 nan 8.180 nan 0.000 0.665 203 G N 0.721 109.608 108.800 0.145 0.000 2.663 203 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 203 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 203 G C 0.550 175.603 174.900 0.255 0.000 1.288 203 G CA -0.152 45.051 45.100 0.170 0.000 0.836 203 G HN 0.099 nan 8.290 nan 0.000 0.584 204 E N 0.187 120.516 120.200 0.215 0.000 2.216 204 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 204 E C -0.181 176.555 176.600 0.226 0.000 0.988 204 E CA 1.348 57.885 56.400 0.229 0.000 0.834 204 E CB -0.367 29.427 29.700 0.158 0.000 0.772 204 E HN 0.308 nan 8.360 nan 0.000 0.479 205 P HA -0.115 nan 4.420 nan 0.000 0.217 205 P C 0.061 177.503 177.300 0.236 0.000 1.150 205 P CA 0.819 64.027 63.100 0.180 0.000 0.832 205 P CB -0.170 31.625 31.700 0.158 0.000 0.787 206 W N 0.485 121.870 121.300 0.142 0.000 2.170 206 W HA 0.367 5.027 4.660 0.000 0.000 0.336 206 W C 1.089 177.717 176.519 0.183 0.000 1.283 206 W CA 1.294 58.749 57.345 0.183 0.000 1.224 206 W CB 0.085 29.726 29.460 0.301 0.000 1.132 206 W HN 0.249 nan 8.180 nan 0.000 0.571 207 G N 3.471 111.865 108.800 -0.676 0.000 2.578 207 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.284 207 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.284 207 G C -0.418 174.332 174.900 -0.251 0.000 1.283 207 G CA 0.335 44.965 45.100 -0.782 0.000 0.944 207 G HN 0.771 nan 8.290 nan 0.000 0.558 208 E N 1.753 121.916 120.200 -0.062 0.000 1.856 208 E HA 0.430 4.780 4.350 -0.000 0.000 0.263 208 E C 0.445 177.120 176.600 0.125 0.000 1.137 208 E CA -0.507 55.895 56.400 0.005 0.000 1.007 208 E CB 0.181 29.893 29.700 0.021 0.000 1.117 208 E HN 0.487 nan 8.360 nan 0.000 0.438 209 R N 1.062 121.639 120.500 0.128 0.000 3.654 209 R HA -0.190 4.150 4.340 -0.000 0.000 0.302 209 R C 0.818 177.338 176.300 0.367 0.000 1.166 209 R CA 0.720 56.917 56.100 0.162 0.000 0.810 209 R CB -2.480 27.840 30.300 0.032 0.000 1.323 209 R HN 0.991 nan 8.270 nan 0.000 0.478 210 G N -2.379 106.725 108.800 0.507 0.000 2.195 210 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 210 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 210 G C 0.012 175.385 174.900 0.788 0.000 0.984 210 G CA 0.483 45.983 45.100 0.665 0.000 0.633 210 G HN 0.261 nan 8.290 nan 0.000 0.525 211 W N -0.657 120.874 121.300 0.385 0.000 2.767 211 W HA 0.888 5.548 4.660 -0.000 0.000 0.375 211 W C 0.161 176.948 176.519 0.446 0.000 1.461 211 W CA -0.934 56.621 57.345 0.351 0.000 1.415 211 W CB 0.736 30.314 29.460 0.196 0.000 1.581 211 W HN 0.480 nan 8.180 nan 0.000 0.672 212 L N 0.513 122.059 121.223 0.539 0.000 2.506 212 L HA 0.641 4.981 4.340 -0.000 0.000 0.257 212 L C -1.379 175.624 176.870 0.221 0.000 0.964 212 L CA -0.935 54.084 54.840 0.299 0.000 0.836 212 L CB 2.002 44.129 42.059 0.114 0.000 1.384 212 L HN 0.396 nan 8.230 nan 0.000 0.410 213 R N 3.590 124.159 120.500 0.114 0.000 2.393 213 R HA 0.789 5.129 4.340 -0.000 0.000 0.315 213 R C -1.356 174.976 176.300 0.053 0.000 0.952 213 R CA -0.311 55.820 56.100 0.052 0.000 0.842 213 R CB 1.578 31.744 30.300 -0.224 0.000 1.163 213 R HN 0.778 nan 8.270 nan 0.000 0.450 214 I N 3.509 124.190 120.570 0.186 0.000 2.865 214 I HA 0.385 4.555 4.170 -0.000 0.000 0.302 214 I C -0.380 175.871 176.117 0.223 0.000 1.140 214 I CA -1.348 60.069 61.300 0.196 0.000 1.021 214 I CB 2.069 40.201 38.000 0.221 0.000 1.233 214 I HN 0.448 nan 8.210 nan 0.000 0.427 215 V N 2.743 122.705 119.914 0.079 0.000 2.740 215 V HA 0.330 4.450 4.120 -0.000 0.000 0.303 215 V C 0.448 176.582 176.094 0.066 0.000 1.054 215 V CA 0.016 62.297 62.300 -0.032 0.000 1.106 215 V CB 0.632 32.188 31.823 -0.443 0.000 0.957 215 V HN 0.853 nan 8.190 nan 0.000 0.486 216 T N 1.372 115.869 114.554 -0.095 0.000 2.847 216 T HA 0.310 4.660 4.350 -0.000 0.000 0.279 216 T C 1.419 176.174 174.700 0.092 0.000 0.984 216 T CA 0.102 62.090 62.100 -0.186 0.000 0.988 216 T CB 1.174 69.639 68.868 -0.673 0.000 1.040 216 T HN 1.433 nan 8.240 nan 0.000 0.528 217 S N 0.294 116.089 115.700 0.157 0.000 2.420 217 S HA -0.203 4.267 4.470 -0.000 0.000 0.237 217 S C 2.040 176.724 174.600 0.141 0.000 1.023 217 S CA 1.648 59.956 58.200 0.180 0.000 0.991 217 S CB -1.783 61.516 63.200 0.165 0.000 0.792 217 S HN 1.074 nan 8.310 nan 0.000 0.488 218 T N -2.188 112.408 114.554 0.069 0.000 3.025 218 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 218 T C 0.604 175.376 174.700 0.119 0.000 1.126 218 T CA 0.117 62.249 62.100 0.055 0.000 1.105 218 T CB -1.008 67.854 68.868 -0.010 0.000 0.884 218 T HN 0.461 nan 8.240 nan 0.000 0.522 219 Y N 3.029 123.353 120.300 0.041 0.000 2.805 219 Y HA 0.108 4.658 4.550 -0.000 0.000 0.337 219 Y C 0.731 176.686 175.900 0.091 0.000 1.252 219 Y CA -0.313 57.824 58.100 0.062 0.000 1.515 219 Y CB 0.044 38.563 38.460 0.098 0.000 1.305 219 Y HN 0.270 nan 8.280 nan 0.000 0.600 220 K N 5.464 125.541 120.400 -0.539 0.000 4.040 220 K HA -0.338 3.982 4.320 -0.000 0.000 0.279 220 K C -0.673 175.846 176.600 -0.134 0.000 0.890 220 K CA 1.179 57.205 56.287 -0.436 0.000 0.782 220 K CB -1.204 30.951 32.500 -0.575 0.000 1.613 220 K HN 0.914 nan 8.250 nan 0.000 0.440 221 D N -0.060 120.293 120.400 -0.078 0.000 2.904 221 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 221 D C 0.910 177.214 176.300 0.007 0.000 1.185 221 D CA 1.740 55.724 54.000 -0.027 0.000 0.783 221 D CB -1.046 39.737 40.800 -0.028 0.000 0.961 221 D HN 0.927 nan 8.370 nan 0.000 0.409 222 G N 0.899 109.717 108.800 0.030 0.000 2.180 222 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.263 222 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.263 222 G C 0.931 175.884 174.900 0.088 0.000 0.989 222 G CA 0.871 46.005 45.100 0.056 0.000 0.692 222 G HN 0.523 nan 8.290 nan 0.000 0.526 223 K N 0.148 120.615 120.400 0.112 0.000 2.410 223 K HA 0.222 4.542 4.320 -0.000 0.000 0.200 223 K C 2.395 179.182 176.600 0.312 0.000 1.023 223 K CA 0.402 56.788 56.287 0.165 0.000 1.149 223 K CB 0.296 32.893 32.500 0.163 0.000 0.859 223 K HN 0.302 nan 8.250 nan 0.000 0.514 224 G N 1.702 110.723 108.800 0.369 0.000 2.450 224 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 224 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 224 G C 1.564 176.688 174.900 0.373 0.000 1.130 224 G CA 1.048 46.475 45.100 0.544 0.000 0.760 224 G HN 0.336 nan 8.290 nan 0.000 0.557 225 A N 0.478 123.427 122.820 0.215 0.000 2.024 225 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 225 A C 2.350 179.959 177.584 0.042 0.000 1.164 225 A CA 1.706 53.823 52.037 0.133 0.000 0.643 225 A CB -0.387 18.669 19.000 0.093 0.000 0.806 225 A HN 0.365 nan 8.150 nan 0.000 0.451 226 R N -2.294 118.173 120.500 -0.055 0.000 2.189 226 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 226 R C 0.892 176.931 176.300 -0.435 0.000 1.092 226 R CA 1.517 57.421 56.100 -0.327 0.000 0.989 226 R CB -0.150 29.864 30.300 -0.476 0.000 0.876 226 R HN 0.775 nan 8.270 nan 0.000 0.457 227 Y N -1.606 118.808 120.300 0.189 0.000 2.430 227 Y HA 0.123 4.673 4.550 -0.000 0.000 0.254 227 Y C 0.903 176.881 175.900 0.130 0.000 1.088 227 Y CA -0.484 57.716 58.100 0.166 0.000 1.267 227 Y CB 0.157 38.759 38.460 0.237 0.000 1.204 227 Y HN 0.066 nan 8.280 nan 0.000 0.515 228 N N 1.320 120.184 118.700 0.273 0.000 2.416 228 N HA -0.016 4.724 4.740 -0.000 0.000 0.215 228 N C 0.070 175.689 175.510 0.183 0.000 1.208 228 N CA 0.186 53.383 53.050 0.245 0.000 0.834 228 N CB -0.375 38.286 38.487 0.289 0.000 1.072 228 N HN 0.079 nan 8.380 nan 0.000 0.472 229 L N -1.019 120.290 121.223 0.142 0.000 3.781 229 L HA -0.291 4.049 4.340 -0.000 0.000 0.426 229 L C 1.013 177.912 176.870 0.049 0.000 1.197 229 L CA 0.455 55.343 54.840 0.081 0.000 0.907 229 L CB -2.767 39.349 42.059 0.094 0.000 1.812 229 L HN 0.647 nan 8.230 nan 0.000 0.956 230 A N -1.880 120.975 122.820 0.057 0.000 2.826 230 A HA -0.297 4.023 4.320 -0.000 0.000 0.274 230 A C 1.548 179.160 177.584 0.046 0.000 1.443 230 A CA 1.141 53.209 52.037 0.051 0.000 0.833 230 A CB -1.821 17.200 19.000 0.035 0.000 1.023 230 A HN 0.640 nan 8.150 nan 0.000 0.600 231 I N 0.145 120.746 120.570 0.051 0.000 2.454 231 I HA -0.169 4.001 4.170 -0.000 0.000 0.254 231 I C 1.888 177.958 176.117 -0.078 0.000 1.156 231 I CA 2.382 63.671 61.300 -0.018 0.000 1.433 231 I CB -0.166 37.829 38.000 -0.009 0.000 1.082 231 I HN 0.564 nan 8.210 nan 0.000 0.432 232 E N -0.640 119.562 120.200 0.004 0.000 2.474 232 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 232 E C 1.560 178.178 176.600 0.030 0.000 1.039 232 E CA 0.009 56.406 56.400 -0.005 0.000 0.881 232 E CB 0.008 29.778 29.700 0.117 0.000 0.970 232 E HN 0.569 nan 8.360 nan 0.000 0.486 233 E N 0.724 120.956 120.200 0.054 0.000 2.106 233 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 233 E C 0.396 177.094 176.600 0.164 0.000 0.984 233 E CA 0.869 57.321 56.400 0.087 0.000 0.806 233 E CB 0.249 29.997 29.700 0.081 0.000 0.750 233 E HN 0.215 nan 8.360 nan 0.000 0.458 234 H N -1.313 117.757 119.070 -0.000 0.000 3.128 234 H HA 0.231 4.787 4.556 -0.000 0.000 0.336 234 H C -1.730 173.606 175.328 0.014 0.000 1.026 234 H CA -0.739 55.319 56.048 0.015 0.000 1.376 234 H CB 0.901 30.681 29.762 0.030 0.000 1.882 234 H HN 0.029 nan 8.280 nan 0.000 0.479 235 c N 3.366 121.824 118.600 -0.238 0.000 2.609 235 c HA 0.486 5.056 4.570 -0.000 0.000 0.313 235 c C 0.373 174.390 174.090 -0.121 0.000 1.175 235 c CA -0.725 55.505 56.329 -0.164 0.000 1.434 235 c CB 1.375 43.828 42.510 -0.095 0.000 2.005 235 c HN 0.840 nan 8.230 nan 0.000 0.471 236 T N -0.110 114.438 114.554 -0.010 0.000 2.940 236 T HA 0.942 5.292 4.350 -0.000 0.000 0.288 236 T C -0.785 173.955 174.700 0.067 0.000 1.033 236 T CA -0.464 61.645 62.100 0.014 0.000 1.033 236 T CB 1.652 70.594 68.868 0.123 0.000 1.079 236 T HN 0.997 nan 8.240 nan 0.000 0.496 237 F N -2.049 117.474 119.950 -0.712 0.000 2.713 237 F HA 0.847 5.374 4.527 0.000 0.000 0.311 237 F C -0.492 174.244 175.800 -1.773 0.000 1.141 237 F CA -1.143 56.208 58.000 -1.082 0.000 0.939 237 F CB 1.150 39.869 39.000 -0.469 0.000 1.325 237 F HN 0.986 nan 8.300 nan 0.000 0.453 238 G N -0.072 107.581 108.800 -1.911 0.000 2.672 238 G HA2 0.463 4.423 3.960 -0.000 0.000 0.292 238 G HA3 0.463 4.423 3.960 -0.000 0.000 0.292 238 G C -2.567 172.173 174.900 -0.266 0.000 1.375 238 G CA -0.773 43.710 45.100 -1.029 0.000 0.890 238 G HN 0.819 nan 8.290 nan 0.000 0.476 239 D N 1.273 121.647 120.400 -0.042 0.000 2.472 239 D HA 0.426 5.066 4.640 -0.000 0.000 0.234 239 D C -1.852 174.509 176.300 0.102 0.000 1.088 239 D CA -1.695 52.333 54.000 0.048 0.000 0.882 239 D CB 1.487 42.315 40.800 0.047 0.000 1.037 239 D HN 0.147 nan 8.370 nan 0.000 0.520 240 P HA 0.010 nan 4.420 nan 0.000 0.264 240 P C -0.132 177.239 177.300 0.118 0.000 1.183 240 P CA 0.098 63.276 63.100 0.130 0.000 0.763 240 P CB 0.793 32.538 31.700 0.075 0.000 0.807 241 I N 3.472 124.130 120.570 0.148 0.000 2.301 241 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 241 I C 0.728 176.955 176.117 0.184 0.000 1.046 241 I CA -0.463 60.911 61.300 0.123 0.000 1.282 241 I CB 0.858 38.905 38.000 0.078 0.000 1.409 241 I HN 0.109 nan 8.210 nan 0.000 0.484 242 V N 0.000 120.005 119.914 0.152 0.000 2.409 242 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 242 V CA 0.000 62.421 62.300 0.202 0.000 1.235 242 V CB 0.000 31.919 31.823 0.160 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556