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 1ef3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 S N 1.395 117.101 115.700 0.010 0.000 2.453 2 S HA 0.128 4.598 4.470 0.001 0.000 0.231 2 S C 0.898 175.506 174.600 0.013 0.000 1.005 2 S CA 1.295 59.504 58.200 0.014 0.000 0.949 2 S CB -0.123 63.001 63.200 -0.126 0.000 0.774 2 S HN 0.724 nan 8.310 nan 0.000 0.510 3 R N -0.294 120.197 120.500 -0.014 0.000 2.740 3 R HA 0.583 4.924 4.340 0.001 0.000 0.273 3 R C -1.508 174.762 176.300 -0.049 0.000 0.998 3 R CA -0.658 55.418 56.100 -0.040 0.000 0.900 3 R CB 1.636 31.910 30.300 -0.043 0.000 1.223 3 R HN 0.168 nan 8.270 nan 0.000 0.466 4 L N 2.430 123.606 121.223 -0.078 0.000 2.325 4 L HA 0.476 4.816 4.340 0.001 0.000 0.278 4 L C -0.631 176.200 176.870 -0.065 0.000 1.023 4 L CA -1.157 53.642 54.840 -0.069 0.000 0.811 4 L CB 1.521 43.533 42.059 -0.077 0.000 1.249 4 L HN 0.337 nan 8.230 nan 0.000 0.431 5 L N 3.499 124.698 121.223 -0.040 0.000 2.331 5 L HA 0.364 4.705 4.340 0.001 0.000 0.278 5 L C -0.173 176.685 176.870 -0.020 0.000 1.106 5 L CA 0.382 55.208 54.840 -0.023 0.000 0.824 5 L CB 0.578 42.630 42.059 -0.013 0.000 1.142 5 L HN 0.405 nan 8.230 nan 0.000 0.443 6 L N 3.592 124.813 121.223 -0.004 0.000 2.657 6 L HA 0.416 4.756 4.340 0.001 0.000 0.240 6 L C 1.118 178.002 176.870 0.024 0.000 1.151 6 L CA -0.963 53.883 54.840 0.010 0.000 0.831 6 L CB 0.353 42.435 42.059 0.039 0.000 1.539 6 L HN 0.597 nan 8.230 nan 0.000 0.511 7 N N 1.097 119.819 118.700 0.036 0.000 2.080 7 N HA -0.166 4.575 4.740 0.001 0.000 0.189 7 N C 1.149 176.691 175.510 0.053 0.000 1.036 7 N CA 1.330 54.407 53.050 0.046 0.000 0.846 7 N CB -0.843 37.684 38.487 0.067 0.000 1.015 7 N HN 0.592 nan 8.380 nan 0.000 0.423 8 N N 0.582 119.316 118.700 0.058 0.000 2.666 8 N HA -0.024 4.717 4.740 0.001 0.000 0.194 8 N C 1.039 176.572 175.510 0.039 0.000 1.220 8 N CA 1.027 54.105 53.050 0.047 0.000 0.928 8 N CB -0.667 37.836 38.487 0.027 0.000 0.997 8 N HN 0.385 nan 8.380 nan 0.000 0.447 9 G N -1.740 107.083 108.800 0.038 0.000 2.179 9 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 9 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 9 G C 0.222 175.144 174.900 0.037 0.000 0.977 9 G CA 0.308 45.426 45.100 0.030 0.000 0.641 9 G HN 0.877 nan 8.290 nan 0.000 0.533 10 A N -0.030 122.825 122.820 0.058 0.000 2.388 10 A HA 0.642 4.963 4.320 0.001 0.000 0.257 10 A C 0.498 178.120 177.584 0.064 0.000 1.095 10 A CA 0.222 52.314 52.037 0.092 0.000 0.791 10 A CB 0.366 19.466 19.000 0.168 0.000 1.029 10 A HN 0.432 nan 8.150 nan 0.000 0.489 11 K N 2.303 122.739 120.400 0.059 0.000 2.268 11 K HA 0.323 4.644 4.320 0.001 0.000 0.276 11 K C -0.566 176.002 176.600 -0.053 0.000 1.080 11 K CA 0.135 56.423 56.287 0.002 0.000 0.910 11 K CB 1.211 33.716 32.500 0.009 0.000 1.163 11 K HN 0.767 nan 8.250 nan 0.000 0.465 12 M N 5.127 124.599 119.600 -0.213 0.000 2.084 12 M HA 0.243 4.723 4.480 0.001 0.000 0.351 12 M C -2.402 173.667 176.300 -0.385 0.000 1.240 12 M CA -2.040 52.904 55.300 -0.594 0.000 1.083 12 M CB 0.930 33.097 32.600 -0.721 0.000 1.593 12 M HN 0.212 nan 8.290 nan 0.000 0.463 13 P HA -0.013 nan 4.420 nan 0.000 0.264 13 P C 0.420 177.721 177.300 0.002 0.000 1.193 13 P CA 0.353 63.405 63.100 -0.081 0.000 0.763 13 P CB 0.388 32.113 31.700 0.041 0.000 0.810 14 I N 2.582 123.180 120.570 0.047 0.000 3.083 14 I HA -0.085 4.086 4.170 0.001 0.000 0.273 14 I C 0.306 176.484 176.117 0.101 0.000 1.297 14 I CA 0.918 62.254 61.300 0.060 0.000 1.452 14 I CB 0.111 38.138 38.000 0.044 0.000 1.078 14 I HN 0.221 nan 8.210 nan 0.000 0.484 15 L N -0.147 121.180 121.223 0.173 0.000 2.436 15 L HA 0.717 5.057 4.340 0.001 0.000 0.268 15 L C -0.365 176.606 176.870 0.169 0.000 0.974 15 L CA -0.208 54.708 54.840 0.125 0.000 0.826 15 L CB 1.754 43.853 42.059 0.068 0.000 1.291 15 L HN -0.117 nan 8.230 nan 0.000 0.406 16 G N 3.227 112.039 108.800 0.020 0.000 2.642 16 G HA2 0.562 4.523 3.960 0.001 0.000 0.293 16 G HA3 0.562 4.523 3.960 0.001 0.000 0.293 16 G C -2.121 172.859 174.900 0.134 0.000 1.341 16 G CA -0.800 44.220 45.100 -0.132 0.000 0.916 16 G HN 0.663 nan 8.290 nan 0.000 0.474 17 L N 1.238 122.562 121.223 0.168 0.000 2.292 17 L HA 0.728 5.069 4.340 0.001 0.000 0.284 17 L C 0.783 177.681 176.870 0.046 0.000 1.065 17 L CA -0.141 54.746 54.840 0.079 0.000 0.806 17 L CB 1.071 43.064 42.059 -0.111 0.000 1.175 17 L HN 0.621 nan 8.230 nan 0.000 0.431 18 G N 1.589 110.426 108.800 0.061 0.000 2.420 18 G HA2 0.428 4.389 3.960 0.001 0.000 0.284 18 G HA3 0.428 4.389 3.960 0.001 0.000 0.284 18 G C 0.438 175.383 174.900 0.074 0.000 1.177 18 G CA 0.271 45.428 45.100 0.095 0.000 0.841 18 G HN 0.804 nan 8.290 nan 0.000 0.527 19 T N -2.144 112.495 114.554 0.141 0.000 3.043 19 T HA 0.051 4.402 4.350 0.001 0.000 0.272 19 T C 0.246 174.980 174.700 0.057 0.000 0.990 19 T CA -0.506 61.669 62.100 0.124 0.000 0.897 19 T CB -0.018 68.969 68.868 0.199 0.000 1.111 19 T HN 0.421 nan 8.240 nan 0.000 0.529 20 W N 3.500 124.557 121.300 -0.404 0.000 2.308 20 W HA 0.460 5.121 4.660 0.002 0.000 0.324 20 W C 0.623 176.918 176.519 -0.372 0.000 1.387 20 W CA -0.551 56.291 57.345 -0.840 0.000 1.250 20 W CB 0.019 28.771 29.460 -1.179 0.000 1.257 20 W HN 0.410 nan 8.180 nan 0.000 0.554 21 K N 2.031 122.086 120.400 -0.576 0.000 3.583 21 K HA -0.177 4.144 4.320 0.001 0.000 0.287 21 K C 0.280 176.711 176.600 -0.281 0.000 1.269 21 K CA 1.174 57.119 56.287 -0.571 0.000 0.998 21 K CB -1.665 30.308 32.500 -0.879 0.000 1.284 21 K HN 0.372 nan 8.250 nan 0.000 0.472 22 S N 2.957 118.554 115.700 -0.171 0.000 2.423 22 S HA 0.148 4.619 4.470 0.001 0.000 0.302 22 S C -1.987 172.579 174.600 -0.058 0.000 1.143 22 S CA -0.853 57.288 58.200 -0.098 0.000 1.080 22 S CB 0.441 63.608 63.200 -0.054 0.000 1.081 22 S HN 0.078 nan 8.310 nan 0.000 0.522 23 P HA 0.084 nan 4.420 nan 0.000 0.267 23 P C -2.171 175.119 177.300 -0.018 0.000 1.200 23 P CA -1.236 61.842 63.100 -0.037 0.000 0.772 23 P CB 0.077 31.751 31.700 -0.044 0.000 0.855 24 P HA -0.237 nan 4.420 nan 0.000 0.217 24 P C 1.668 178.967 177.300 -0.001 0.000 1.162 24 P CA 2.519 65.622 63.100 0.005 0.000 0.901 24 P CB -0.518 31.189 31.700 0.011 0.000 0.793 25 G N -1.036 107.760 108.800 -0.006 0.000 2.421 25 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 25 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 25 G C 1.474 176.365 174.900 -0.016 0.000 1.143 25 G CA 0.416 45.511 45.100 -0.009 0.000 0.784 25 G HN 0.337 nan 8.290 nan 0.000 0.541 26 Q N -0.511 119.276 119.800 -0.022 0.000 2.269 26 Q HA 0.142 4.483 4.340 0.001 0.000 0.201 26 Q C 2.553 178.534 176.000 -0.031 0.000 0.946 26 Q CA 0.290 56.075 55.803 -0.030 0.000 0.877 26 Q CB 0.106 28.821 28.738 -0.039 0.000 0.963 26 Q HN 0.337 nan 8.270 nan 0.000 0.472 27 V N 0.700 120.600 119.914 -0.024 0.000 2.515 27 V HA -0.229 3.891 4.120 0.001 0.000 0.250 27 V C 1.799 177.881 176.094 -0.020 0.000 1.058 27 V CA 2.121 64.409 62.300 -0.020 0.000 1.064 27 V CB -0.333 31.490 31.823 0.001 0.000 0.675 27 V HN 0.423 nan 8.190 nan 0.000 0.461 28 T N 0.098 114.643 114.554 -0.015 0.000 2.614 28 T HA -0.164 4.187 4.350 0.001 0.000 0.263 28 T C 1.786 176.471 174.700 -0.025 0.000 1.055 28 T CA 1.654 63.744 62.100 -0.016 0.000 1.162 28 T CB -0.369 68.493 68.868 -0.011 0.000 0.863 28 T HN 0.478 nan 8.240 nan 0.000 0.414 29 E N 1.451 121.635 120.200 -0.027 0.000 2.160 29 E HA -0.082 4.269 4.350 0.001 0.000 0.195 29 E C 2.433 179.004 176.600 -0.048 0.000 0.991 29 E CA 1.166 57.546 56.400 -0.033 0.000 0.810 29 E CB -0.650 29.033 29.700 -0.029 0.000 0.742 29 E HN 0.548 nan 8.360 nan 0.000 0.466 30 A N 0.851 123.638 122.820 -0.055 0.000 1.930 30 A HA -0.110 4.210 4.320 0.001 0.000 0.217 30 A C 2.592 180.113 177.584 -0.106 0.000 1.175 30 A CA 1.343 53.330 52.037 -0.083 0.000 0.627 30 A CB -0.492 18.459 19.000 -0.080 0.000 0.815 30 A HN 0.152 nan 8.150 nan 0.000 0.443 31 V N 0.667 120.537 119.914 -0.074 0.000 2.427 31 V HA -0.231 3.890 4.120 0.001 0.000 0.248 31 V C 2.407 178.460 176.094 -0.068 0.000 1.051 31 V CA 2.013 64.271 62.300 -0.070 0.000 1.048 31 V CB -0.681 31.125 31.823 -0.029 0.000 0.666 31 V HN 0.484 nan 8.190 nan 0.000 0.456 32 K N 0.275 120.643 120.400 -0.053 0.000 1.991 32 K HA -0.135 4.186 4.320 0.001 0.000 0.212 32 K C 2.194 178.759 176.600 -0.058 0.000 1.049 32 K CA 1.505 57.766 56.287 -0.044 0.000 0.932 32 K CB -0.887 31.593 32.500 -0.033 0.000 0.717 32 K HN 0.368 nan 8.250 nan 0.000 0.441 33 V N 2.017 121.888 119.914 -0.070 0.000 2.324 33 V HA -0.298 3.823 4.120 0.001 0.000 0.250 33 V C 2.601 178.626 176.094 -0.117 0.000 1.060 33 V CA 2.044 64.298 62.300 -0.078 0.000 1.042 33 V CB -0.920 30.857 31.823 -0.076 0.000 0.650 33 V HN 0.388 nan 8.190 nan 0.000 0.450 34 A N -0.078 122.625 122.820 -0.195 0.000 1.873 34 A HA -0.253 4.068 4.320 0.001 0.000 0.218 34 A C 2.184 179.708 177.584 -0.101 0.000 1.193 34 A CA 2.380 54.221 52.037 -0.328 0.000 0.629 34 A CB -0.639 18.073 19.000 -0.480 0.000 0.826 34 A HN 0.492 nan 8.150 nan 0.000 0.447 35 I N -0.250 120.285 120.570 -0.059 0.000 2.179 35 I HA -0.258 3.912 4.170 0.001 0.000 0.242 35 I C 2.012 178.109 176.117 -0.034 0.000 1.088 35 I CA 1.677 62.970 61.300 -0.012 0.000 1.357 35 I CB -0.374 37.625 38.000 -0.003 0.000 1.051 35 I HN 0.268 nan 8.210 nan 0.000 0.409 36 D N 0.166 120.540 120.400 -0.044 0.000 2.123 36 D HA -0.152 4.489 4.640 0.001 0.000 0.196 36 D C 2.360 178.620 176.300 -0.067 0.000 0.992 36 D CA 1.127 55.102 54.000 -0.042 0.000 0.833 36 D CB -0.279 40.501 40.800 -0.033 0.000 0.954 36 D HN 0.118 nan 8.370 nan 0.000 0.455 37 V N -0.525 119.329 119.914 -0.101 0.000 2.343 37 V HA -0.069 4.052 4.120 0.001 0.000 0.247 37 V C 1.975 177.808 176.094 -0.436 0.000 1.051 37 V CA 2.001 64.190 62.300 -0.186 0.000 1.036 37 V CB -0.122 31.625 31.823 -0.127 0.000 0.654 37 V HN 0.507 nan 8.190 nan 0.000 0.451 38 G N -3.205 105.349 108.800 -0.410 0.000 2.902 38 G HA2 -0.141 3.820 3.960 0.001 0.000 0.215 38 G HA3 -0.141 3.820 3.960 0.001 0.000 0.215 38 G C -0.144 174.616 174.900 -0.233 0.000 0.976 38 G CA -0.410 44.447 45.100 -0.405 0.000 0.794 38 G HN 0.318 nan 8.290 nan 0.000 0.557 39 Y N 1.990 122.055 120.300 -0.391 0.000 2.569 39 Y HA 0.434 4.984 4.550 -0.000 0.000 0.332 39 Y C 1.607 177.539 175.900 0.054 0.000 1.120 39 Y CA 0.211 58.296 58.100 -0.025 0.000 1.416 39 Y CB 0.727 39.177 38.460 -0.016 0.000 1.210 39 Y HN -0.024 nan 8.280 nan 0.000 0.528 40 R N 1.611 122.278 120.500 0.278 0.000 2.543 40 R HA 0.088 4.429 4.340 0.001 0.000 0.323 40 R C -0.622 175.867 176.300 0.316 0.000 1.002 40 R CA -0.148 56.087 56.100 0.225 0.000 1.106 40 R CB -0.095 30.303 30.300 0.164 0.000 1.280 40 R HN 0.540 nan 8.270 nan 0.000 0.549 41 H N 0.447 119.668 119.070 0.252 0.000 2.609 41 H HA 0.552 5.108 4.556 0.001 0.000 0.344 41 H C -0.925 174.560 175.328 0.261 0.000 1.040 41 H CA -1.041 55.169 56.048 0.270 0.000 1.216 41 H CB 0.654 30.543 29.762 0.211 0.000 1.529 41 H HN -0.079 nan 8.280 nan 0.000 0.519 42 I N 3.641 124.543 120.570 0.553 0.000 2.582 42 I HA 0.192 4.363 4.170 0.001 0.000 0.292 42 I C -0.664 175.616 176.117 0.272 0.000 1.066 42 I CA -0.784 60.673 61.300 0.261 0.000 1.053 42 I CB 2.344 40.446 38.000 0.171 0.000 1.241 42 I HN 0.507 nan 8.210 nan 0.000 0.421 43 D N 4.700 125.195 120.400 0.158 0.000 2.349 43 D HA 0.575 5.216 4.640 0.001 0.000 0.232 43 D C -1.016 175.408 176.300 0.207 0.000 1.071 43 D CA -0.029 54.084 54.000 0.188 0.000 0.832 43 D CB 0.998 41.889 40.800 0.153 0.000 1.086 43 D HN 0.499 nan 8.370 nan 0.000 0.504 44 C N 2.711 122.091 119.300 0.133 0.000 2.710 44 C HA 1.064 5.524 4.460 0.001 0.000 0.367 44 C C -0.325 174.526 174.990 -0.231 0.000 1.315 44 C CA -0.459 58.594 59.018 0.058 0.000 1.764 44 C CB 1.014 28.782 27.740 0.048 0.000 2.182 44 C HN 0.804 nan 8.230 nan 0.000 0.491 45 A N -1.043 121.496 122.820 -0.469 0.000 2.590 45 A HA 0.462 4.783 4.320 0.001 0.000 0.296 45 A C 0.190 177.552 177.584 -0.370 0.000 1.050 45 A CA -0.275 51.393 52.037 -0.614 0.000 0.697 45 A CB -0.056 18.201 19.000 -1.238 0.000 1.277 45 A HN 1.059 nan 8.150 nan 0.000 0.411 46 H N 0.970 119.934 119.070 -0.177 0.000 2.319 46 H HA -0.126 4.431 4.556 0.001 0.000 0.299 46 H C 1.780 176.982 175.328 -0.210 0.000 1.092 46 H CA 2.888 58.895 56.048 -0.067 0.000 1.302 46 H CB 0.364 30.183 29.762 0.095 0.000 1.373 46 H HN 0.471 nan 8.280 nan 0.000 0.497 47 V N 1.244 120.814 119.914 -0.574 0.000 2.913 47 V HA -0.208 3.913 4.120 0.001 0.000 0.260 47 V C 1.579 177.349 176.094 -0.540 0.000 1.098 47 V CA 1.183 62.757 62.300 -1.209 0.000 1.121 47 V CB -0.906 29.821 31.823 -1.826 0.000 0.714 47 V HN 0.500 nan 8.190 nan 0.000 0.487 48 Y N -0.497 119.615 120.300 -0.314 0.000 2.574 48 Y HA -0.145 4.405 4.550 0.002 0.000 0.294 48 Y C 1.796 177.653 175.900 -0.072 0.000 1.142 48 Y CA 0.298 58.363 58.100 -0.059 0.000 1.314 48 Y CB -0.081 38.425 38.460 0.077 0.000 0.991 48 Y HN 0.337 nan 8.280 nan 0.000 0.555 49 Q N 0.319 120.101 119.800 -0.029 0.000 2.468 49 Q HA -0.277 4.064 4.340 0.001 0.000 0.256 49 Q C 0.004 176.027 176.000 0.038 0.000 0.984 49 Q CA 0.835 56.626 55.803 -0.019 0.000 1.110 49 Q CB -1.314 27.434 28.738 0.017 0.000 1.527 49 Q HN 0.712 nan 8.270 nan 0.000 0.535 50 N N -2.435 116.305 118.700 0.066 0.000 2.116 50 N HA 0.078 4.818 4.740 0.001 0.000 0.230 50 N C 0.557 176.104 175.510 0.061 0.000 1.326 50 N CA 0.112 53.200 53.050 0.064 0.000 0.867 50 N CB 0.179 38.711 38.487 0.074 0.000 1.174 50 N HN 0.163 nan 8.380 nan 0.000 0.506 51 E N 0.778 121.013 120.200 0.058 0.000 2.147 51 E HA -0.249 4.101 4.350 0.001 0.000 0.199 51 E C 1.214 177.836 176.600 0.037 0.000 1.005 51 E CA 1.062 57.492 56.400 0.050 0.000 0.810 51 E CB -0.066 29.664 29.700 0.051 0.000 0.736 51 E HN 0.397 nan 8.360 nan 0.000 0.460 52 N N 0.911 119.633 118.700 0.037 0.000 2.069 52 N HA -0.203 4.538 4.740 0.001 0.000 0.191 52 N C 1.579 177.101 175.510 0.021 0.000 1.031 52 N CA 1.460 54.527 53.050 0.028 0.000 0.852 52 N CB 0.083 38.589 38.487 0.032 0.000 1.018 52 N HN 0.094 nan 8.380 nan 0.000 0.423 53 E N 0.155 120.369 120.200 0.023 0.000 2.110 53 E HA -0.055 4.296 4.350 0.001 0.000 0.193 53 E C 2.089 178.697 176.600 0.014 0.000 0.988 53 E CA 0.463 56.873 56.400 0.017 0.000 0.804 53 E CB -0.254 29.456 29.700 0.017 0.000 0.745 53 E HN 0.110 nan 8.360 nan 0.000 0.458 54 V N 0.362 120.290 119.914 0.022 0.000 2.332 54 V HA -0.236 3.885 4.120 0.001 0.000 0.248 54 V C 2.205 178.305 176.094 0.009 0.000 1.055 54 V CA 2.076 64.388 62.300 0.020 0.000 1.038 54 V CB -1.002 30.843 31.823 0.037 0.000 0.651 54 V HN 0.463 nan 8.190 nan 0.000 0.450 55 G N -0.677 108.127 108.800 0.007 0.000 2.422 55 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 55 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 55 G C 1.673 176.570 174.900 -0.005 0.000 1.146 55 G CA 1.117 46.215 45.100 -0.004 0.000 0.769 55 G HN 0.391 nan 8.290 nan 0.000 0.547 56 V N 1.305 121.218 119.914 -0.001 0.000 2.490 56 V HA -0.125 3.995 4.120 0.001 0.000 0.250 56 V C 3.254 179.345 176.094 -0.005 0.000 1.061 56 V CA 1.948 64.247 62.300 -0.002 0.000 1.064 56 V CB -0.580 31.243 31.823 0.000 0.000 0.670 56 V HN 0.491 nan 8.190 nan 0.000 0.461 57 A N 0.010 122.827 122.820 -0.005 0.000 1.873 57 A HA -0.143 4.178 4.320 0.001 0.000 0.215 57 A C 2.139 179.718 177.584 -0.008 0.000 1.186 57 A CA 1.769 53.801 52.037 -0.008 0.000 0.616 57 A CB -0.499 18.495 19.000 -0.011 0.000 0.823 57 A HN 0.487 nan 8.150 nan 0.000 0.442 58 I N -0.604 119.962 120.570 -0.007 0.000 2.286 58 I HA -0.306 3.865 4.170 0.001 0.000 0.248 58 I C 2.794 178.905 176.117 -0.009 0.000 1.115 58 I CA 1.716 63.012 61.300 -0.008 0.000 1.392 58 I CB -0.361 37.631 38.000 -0.013 0.000 1.065 58 I HN 0.514 nan 8.210 nan 0.000 0.418 59 Q N 0.951 120.745 119.800 -0.010 0.000 2.079 59 Q HA -0.227 4.114 4.340 0.001 0.000 0.200 59 Q C 2.061 178.058 176.000 -0.006 0.000 0.974 59 Q CA 1.559 57.357 55.803 -0.008 0.000 0.840 59 Q CB 0.096 28.829 28.738 -0.008 0.000 0.898 59 Q HN 0.531 nan 8.270 nan 0.000 0.430 60 E N -0.064 120.132 120.200 -0.006 0.000 2.077 60 E HA -0.174 4.176 4.350 0.001 0.000 0.193 60 E C 2.018 178.615 176.600 -0.005 0.000 0.989 60 E CA 0.800 57.197 56.400 -0.005 0.000 0.800 60 E CB 0.117 29.813 29.700 -0.006 0.000 0.746 60 E HN 0.127 nan 8.360 nan 0.000 0.452 61 K N 0.626 121.023 120.400 -0.005 0.000 2.155 61 K HA -0.036 4.285 4.320 0.001 0.000 0.203 61 K C 2.184 178.784 176.600 -0.000 0.000 1.052 61 K CA 0.589 56.874 56.287 -0.003 0.000 0.948 61 K CB -0.159 32.340 32.500 -0.003 0.000 0.728 61 K HN 0.195 nan 8.250 nan 0.000 0.448 62 L N 0.110 121.333 121.223 -0.000 0.000 2.072 62 L HA -0.103 4.238 4.340 0.001 0.000 0.205 62 L C 2.555 179.426 176.870 0.001 0.000 1.079 62 L CA 1.098 55.939 54.840 0.002 0.000 0.752 62 L CB -0.285 41.774 42.059 0.000 0.000 0.906 62 L HN 0.103 nan 8.230 nan 0.000 0.436 63 R N -0.139 120.360 120.500 -0.000 0.000 2.096 63 R HA -0.183 4.158 4.340 0.001 0.000 0.235 63 R C 2.140 178.440 176.300 0.000 0.000 1.127 63 R CA 1.254 57.354 56.100 -0.000 0.000 0.968 63 R CB -0.171 30.128 30.300 -0.001 0.000 0.861 63 R HN 0.328 nan 8.270 nan 0.000 0.440 64 E N 0.579 120.779 120.200 -0.001 0.000 2.418 64 E HA -0.170 4.181 4.350 0.001 0.000 0.197 64 E C -0.025 176.576 176.600 0.001 0.000 1.026 64 E CA 0.404 56.804 56.400 -0.001 0.000 0.862 64 E CB 0.299 29.998 29.700 -0.002 0.000 0.799 64 E HN 0.236 nan 8.360 nan 0.000 0.518 65 Q N -2.056 117.745 119.800 0.002 0.000 2.465 65 Q HA -0.188 4.153 4.340 0.001 0.000 0.248 65 Q C 0.982 176.985 176.000 0.005 0.000 0.819 65 Q CA 0.573 56.378 55.803 0.004 0.000 1.219 65 Q CB -1.904 26.836 28.738 0.004 0.000 1.472 65 Q HN 0.209 nan 8.270 nan 0.000 0.630 66 V N -0.865 119.051 119.914 0.004 0.000 2.759 66 V HA -0.055 4.066 4.120 0.001 0.000 0.256 66 V C 0.927 177.026 176.094 0.009 0.000 1.080 66 V CA 1.533 63.836 62.300 0.005 0.000 1.101 66 V CB 0.304 32.127 31.823 0.001 0.000 0.698 66 V HN 0.224 nan 8.190 nan 0.000 0.477 67 V N -0.724 119.196 119.914 0.011 0.000 3.048 67 V HA 0.366 4.487 4.120 0.001 0.000 0.303 67 V C -0.759 175.345 176.094 0.017 0.000 1.214 67 V CA -1.333 60.977 62.300 0.017 0.000 0.984 67 V CB 2.649 34.485 31.823 0.021 0.000 1.054 67 V HN 0.200 nan 8.190 nan 0.000 0.430 68 K N 1.493 121.906 120.400 0.022 0.000 2.123 68 K HA 0.509 4.830 4.320 0.001 0.000 0.259 68 K C 0.695 177.312 176.600 0.030 0.000 0.960 68 K CA -0.888 55.413 56.287 0.023 0.000 0.872 68 K CB 1.909 34.424 32.500 0.024 0.000 1.079 68 K HN 0.531 nan 8.250 nan 0.000 0.440 69 R N 2.391 122.910 120.500 0.032 0.000 2.117 69 R HA -0.186 4.154 4.340 0.001 0.000 0.243 69 R C 1.439 177.771 176.300 0.053 0.000 1.143 69 R CA 2.038 58.158 56.100 0.033 0.000 0.968 69 R CB -0.195 30.136 30.300 0.051 0.000 0.863 69 R HN 0.760 nan 8.270 nan 0.000 0.444 70 E N 0.358 120.603 120.200 0.076 0.000 2.505 70 E HA -0.130 4.221 4.350 0.001 0.000 0.197 70 E C 0.199 176.843 176.600 0.073 0.000 1.111 70 E CA 0.720 57.175 56.400 0.090 0.000 0.887 70 E CB 0.024 29.769 29.700 0.074 0.000 0.913 70 E HN 0.599 nan 8.360 nan 0.000 0.517 71 E N 0.431 120.667 120.200 0.061 0.000 2.473 71 E HA 0.215 4.566 4.350 0.001 0.000 0.204 71 E C 0.315 176.966 176.600 0.084 0.000 0.994 71 E CA -0.063 56.376 56.400 0.065 0.000 0.945 71 E CB 0.581 30.311 29.700 0.050 0.000 0.990 71 E HN 0.222 nan 8.360 nan 0.000 0.493 72 L N 0.294 121.561 121.223 0.073 0.000 2.334 72 L HA 0.427 4.768 4.340 0.001 0.000 0.270 72 L C -0.618 176.309 176.870 0.095 0.000 1.018 72 L CA -0.932 53.963 54.840 0.092 0.000 0.811 72 L CB 1.203 43.291 42.059 0.048 0.000 1.271 72 L HN -0.104 nan 8.230 nan 0.000 0.443 73 F N 3.457 123.408 119.950 0.000 0.000 2.434 73 F HA 0.492 5.019 4.527 0.001 0.000 0.367 73 F C -0.592 175.197 175.800 -0.019 0.000 1.093 73 F CA -0.689 57.271 58.000 -0.066 0.000 1.085 73 F CB 0.582 39.468 39.000 -0.191 0.000 1.322 73 F HN 0.095 nan 8.300 nan 0.000 0.452 74 I N 6.699 127.109 120.570 -0.267 0.000 2.325 74 I HA 0.343 4.514 4.170 0.001 0.000 0.291 74 I C -0.223 175.796 176.117 -0.163 0.000 1.019 74 I CA -0.748 60.479 61.300 -0.122 0.000 1.302 74 I CB 0.922 38.818 38.000 -0.173 0.000 1.401 74 I HN 0.136 nan 8.210 nan 0.000 0.485 75 V N 5.342 125.303 119.914 0.079 0.000 2.628 75 V HA 0.671 4.792 4.120 0.001 0.000 0.306 75 V C 0.129 176.277 176.094 0.091 0.000 1.045 75 V CA -0.356 62.013 62.300 0.116 0.000 0.905 75 V CB 2.090 34.091 31.823 0.297 0.000 0.997 75 V HN 0.914 nan 8.190 nan 0.000 0.436 76 S N 3.404 119.165 115.700 0.101 0.000 2.720 76 S HA 0.795 5.266 4.470 0.001 0.000 0.287 76 S C -1.363 173.195 174.600 -0.070 0.000 1.168 76 S CA -0.757 57.494 58.200 0.086 0.000 0.832 76 S CB 2.164 65.499 63.200 0.226 0.000 1.166 76 S HN 0.711 nan 8.310 nan 0.000 0.493 77 K N 0.471 120.761 120.400 -0.183 0.000 2.512 77 K HA 0.533 4.854 4.320 0.001 0.000 0.263 77 K C -1.820 174.598 176.600 -0.303 0.000 0.966 77 K CA -0.741 55.280 56.287 -0.444 0.000 0.851 77 K CB 1.903 34.127 32.500 -0.459 0.000 1.395 77 K HN 0.420 nan 8.250 nan 0.000 0.440 78 L N 2.633 123.627 121.223 -0.382 0.000 2.260 78 L HA 0.313 4.654 4.340 0.001 0.000 0.289 78 L C -0.715 176.337 176.870 0.303 0.000 1.057 78 L CA -0.092 54.737 54.840 -0.019 0.000 0.811 78 L CB 0.390 42.396 42.059 -0.089 0.000 1.184 78 L HN 0.604 nan 8.230 nan 0.000 0.429 79 W N 5.968 127.418 121.300 0.251 0.000 2.170 79 W HA 0.081 4.742 4.660 0.001 0.000 0.336 79 W C 0.996 177.571 176.519 0.093 0.000 1.283 79 W CA -0.897 56.566 57.345 0.197 0.000 1.224 79 W CB 1.330 30.995 29.460 0.342 0.000 1.132 79 W HN 0.725 nan 8.180 nan 0.000 0.571 80 C N 2.157 120.650 119.300 -1.344 0.000 2.395 80 C HA -0.269 4.191 4.460 0.001 0.000 0.287 80 C C 2.595 176.998 174.990 -0.979 0.000 1.281 80 C CA 1.942 60.048 59.018 -1.521 0.000 1.818 80 C CB -2.181 23.857 27.740 -2.838 0.000 1.990 80 C HN 0.798 nan 8.230 nan 0.000 0.516 81 T N -3.015 111.159 114.554 -0.633 0.000 3.067 81 T HA -0.051 4.299 4.350 0.001 0.000 0.261 81 T C 0.651 175.093 174.700 -0.431 0.000 1.110 81 T CA 0.799 62.648 62.100 -0.419 0.000 1.113 81 T CB -0.463 68.215 68.868 -0.317 0.000 0.917 81 T HN 0.625 nan 8.240 nan 0.000 0.499 82 Y N 0.355 120.697 120.300 0.070 0.000 2.833 82 Y HA 0.464 5.015 4.550 0.001 0.000 0.339 82 Y C 1.409 177.403 175.900 0.157 0.000 1.032 82 Y CA -0.994 57.169 58.100 0.104 0.000 1.450 82 Y CB -0.376 38.139 38.460 0.091 0.000 1.296 82 Y HN 0.195 nan 8.280 nan 0.000 0.535 83 H N 0.099 119.202 119.070 0.056 0.000 2.482 83 H HA 0.055 4.612 4.556 0.001 0.000 0.286 83 H C 0.235 175.604 175.328 0.068 0.000 1.017 83 H CA 0.358 56.436 56.048 0.050 0.000 1.322 83 H CB 0.230 29.995 29.762 0.004 0.000 1.426 83 H HN 0.302 nan 8.280 nan 0.000 0.546 84 E N 0.980 121.291 120.200 0.184 0.000 2.328 84 E HA 0.019 4.370 4.350 0.001 0.000 0.265 84 E C 1.068 177.727 176.600 0.099 0.000 1.057 84 E CA 0.008 56.479 56.400 0.119 0.000 0.916 84 E CB 0.633 30.388 29.700 0.091 0.000 0.993 84 E HN 0.205 nan 8.360 nan 0.000 0.446 85 K N 2.369 122.814 120.400 0.074 0.000 2.067 85 K HA -0.318 4.003 4.320 0.001 0.000 0.226 85 K C 1.859 178.492 176.600 0.054 0.000 1.046 85 K CA 2.044 58.364 56.287 0.055 0.000 0.967 85 K CB -0.441 32.085 32.500 0.043 0.000 0.749 85 K HN 0.724 nan 8.250 nan 0.000 0.456 86 G N 0.170 109.001 108.800 0.053 0.000 2.535 86 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 86 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 86 G C 1.233 176.172 174.900 0.065 0.000 1.122 86 G CA 0.504 45.633 45.100 0.048 0.000 0.769 86 G HN 0.164 nan 8.290 nan 0.000 0.549 87 L N -0.047 121.234 121.223 0.097 0.000 2.463 87 L HA 0.077 4.418 4.340 0.001 0.000 0.219 87 L C 2.698 179.659 176.870 0.151 0.000 1.088 87 L CA -0.065 54.866 54.840 0.152 0.000 0.849 87 L CB -0.238 41.950 42.059 0.214 0.000 1.012 87 L HN 0.034 nan 8.230 nan 0.000 0.468 88 V N 0.322 120.308 119.914 0.120 0.000 2.219 88 V HA -0.335 3.786 4.120 0.001 0.000 0.248 88 V C 2.687 178.803 176.094 0.036 0.000 1.053 88 V CA 1.818 64.178 62.300 0.100 0.000 1.009 88 V CB -0.625 31.240 31.823 0.070 0.000 0.636 88 V HN 0.395 nan 8.190 nan 0.000 0.445 89 K N 0.504 120.905 120.400 0.003 0.000 2.059 89 K HA -0.225 4.096 4.320 0.001 0.000 0.212 89 K C 2.218 178.777 176.600 -0.068 0.000 1.050 89 K CA 2.091 58.351 56.287 -0.044 0.000 0.927 89 K CB -1.117 31.362 32.500 -0.035 0.000 0.714 89 K HN 0.561 nan 8.250 nan 0.000 0.447 90 G N 0.283 109.059 108.800 -0.041 0.000 2.442 90 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 90 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 90 G C 1.629 176.443 174.900 -0.144 0.000 1.141 90 G CA 1.290 46.353 45.100 -0.062 0.000 0.763 90 G HN 0.462 nan 8.290 nan 0.000 0.554 91 A N -0.253 122.449 122.820 -0.197 0.000 1.930 91 A HA -0.055 4.265 4.320 0.001 0.000 0.217 91 A C 2.567 179.995 177.584 -0.259 0.000 1.175 91 A CA 1.717 53.511 52.037 -0.404 0.000 0.627 91 A CB -1.110 17.557 19.000 -0.555 0.000 0.815 91 A HN 0.531 nan 8.150 nan 0.000 0.443 92 C N -0.347 118.827 119.300 -0.211 0.000 2.432 92 C HA -0.142 4.319 4.460 0.001 0.000 0.277 92 C C 2.702 177.510 174.990 -0.303 0.000 1.249 92 C CA 1.628 60.402 59.018 -0.407 0.000 1.725 92 C CB -1.420 26.041 27.740 -0.467 0.000 2.028 92 C HN 0.672 nan 8.230 nan 0.000 0.477 93 Q N -0.113 119.563 119.800 -0.208 0.000 2.234 93 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 93 Q C 2.241 178.167 176.000 -0.124 0.000 0.980 93 Q CA 1.206 56.920 55.803 -0.149 0.000 0.869 93 Q CB -0.165 28.509 28.738 -0.107 0.000 0.912 93 Q HN 0.599 nan 8.270 nan 0.000 0.436 94 K N -0.109 120.208 120.400 -0.138 0.000 2.116 94 K HA -0.017 4.304 4.320 0.001 0.000 0.203 94 K C 2.080 178.649 176.600 -0.052 0.000 1.052 94 K CA 0.993 57.225 56.287 -0.091 0.000 0.952 94 K CB -0.163 32.263 32.500 -0.124 0.000 0.729 94 K HN 0.121 nan 8.250 nan 0.000 0.446 95 T N 2.386 116.893 114.554 -0.079 0.000 2.708 95 T HA -0.077 4.274 4.350 0.001 0.000 0.266 95 T C 1.998 176.659 174.700 -0.065 0.000 1.037 95 T CA 1.061 63.145 62.100 -0.025 0.000 1.146 95 T CB -0.161 68.697 68.868 -0.016 0.000 0.865 95 T HN 0.102 nan 8.240 nan 0.000 0.435 96 L N 0.786 121.933 121.223 -0.126 0.000 2.046 96 L HA -0.124 4.216 4.340 0.001 0.000 0.208 96 L C 2.881 179.707 176.870 -0.073 0.000 1.077 96 L CA 1.306 56.074 54.840 -0.119 0.000 0.747 96 L CB -0.671 41.303 42.059 -0.142 0.000 0.896 96 L HN 0.300 nan 8.230 nan 0.000 0.432 97 S N -0.260 115.405 115.700 -0.059 0.000 2.368 97 S HA -0.212 4.259 4.470 0.001 0.000 0.225 97 S C 1.581 176.170 174.600 -0.018 0.000 1.030 97 S CA 1.819 59.999 58.200 -0.035 0.000 0.999 97 S CB -0.181 63.002 63.200 -0.028 0.000 0.844 97 S HN 0.384 nan 8.310 nan 0.000 0.459 98 D N 1.176 121.573 120.400 -0.006 0.000 2.097 98 D HA 0.013 4.654 4.640 0.001 0.000 0.197 98 D C 1.830 178.131 176.300 0.001 0.000 0.984 98 D CA 1.014 55.021 54.000 0.012 0.000 0.826 98 D CB -0.405 40.420 40.800 0.040 0.000 0.973 98 D HN 0.378 nan 8.370 nan 0.000 0.460 99 L N -0.307 120.909 121.223 -0.012 0.000 2.456 99 L HA -0.058 4.282 4.340 0.001 0.000 0.224 99 L C 0.352 177.202 176.870 -0.034 0.000 1.148 99 L CA 0.415 55.241 54.840 -0.024 0.000 0.825 99 L CB -0.244 41.789 42.059 -0.043 0.000 0.937 99 L HN 0.036 nan 8.230 nan 0.000 0.450 100 K N -0.522 119.858 120.400 -0.033 0.000 3.192 100 K HA -0.159 4.162 4.320 0.001 0.000 0.278 100 K C -0.526 176.047 176.600 -0.043 0.000 1.164 100 K CA 0.538 56.806 56.287 -0.031 0.000 0.816 100 K CB -1.849 30.639 32.500 -0.020 0.000 1.256 100 K HN 0.202 nan 8.250 nan 0.000 0.497 101 L N -0.897 120.286 121.223 -0.066 0.000 2.335 101 L HA 0.385 4.726 4.340 0.001 0.000 0.268 101 L C 1.203 178.040 176.870 -0.056 0.000 1.016 101 L CA -0.892 53.896 54.840 -0.086 0.000 0.805 101 L CB 0.826 42.784 42.059 -0.169 0.000 1.311 101 L HN -0.095 nan 8.230 nan 0.000 0.456 102 D N -1.565 118.829 120.400 -0.010 0.000 2.380 102 D HA 0.085 4.725 4.640 0.001 0.000 0.212 102 D C -0.850 175.529 176.300 0.131 0.000 1.021 102 D CA 0.995 55.039 54.000 0.073 0.000 0.884 102 D CB 0.655 41.554 40.800 0.165 0.000 1.001 102 D HN 0.382 nan 8.370 nan 0.000 0.506 103 Y N -1.431 118.798 120.300 -0.118 0.000 2.624 103 Y HA 0.554 5.105 4.550 0.001 0.000 0.334 103 Y C -1.926 173.876 175.900 -0.163 0.000 1.155 103 Y CA -1.530 56.481 58.100 -0.149 0.000 1.046 103 Y CB 0.460 38.837 38.460 -0.139 0.000 1.316 103 Y HN -0.357 nan 8.280 nan 0.000 0.457 104 L N 2.963 123.985 121.223 -0.335 0.000 2.317 104 L HA 0.439 4.779 4.340 0.001 0.000 0.281 104 L C 0.343 177.010 176.870 -0.339 0.000 1.024 104 L CA -0.175 54.435 54.840 -0.383 0.000 0.810 104 L CB 1.314 43.226 42.059 -0.245 0.000 1.240 104 L HN 0.896 nan 8.230 nan 0.000 0.427 105 D N 1.776 121.870 120.400 -0.510 0.000 2.144 105 D HA -0.020 4.620 4.640 0.001 0.000 0.200 105 D C -0.088 175.963 176.300 -0.415 0.000 0.978 105 D CA 1.305 54.962 54.000 -0.572 0.000 0.833 105 D CB 0.202 40.244 40.800 -1.263 0.000 0.961 105 D HN 0.155 nan 8.370 nan 0.000 0.470 106 L N -0.670 120.364 121.223 -0.314 0.000 2.493 106 L HA 0.412 4.753 4.340 0.001 0.000 0.265 106 L C -2.203 174.715 176.870 0.081 0.000 0.954 106 L CA -1.200 53.621 54.840 -0.033 0.000 0.844 106 L CB 1.654 43.811 42.059 0.163 0.000 1.302 106 L HN -0.141 nan 8.230 nan 0.000 0.405 107 Y N 4.965 125.213 120.300 -0.086 0.000 2.350 107 Y HA 0.755 5.306 4.550 0.001 0.000 0.338 107 Y C -1.249 174.613 175.900 -0.063 0.000 0.961 107 Y CA -1.003 57.044 58.100 -0.087 0.000 1.100 107 Y CB 1.533 39.922 38.460 -0.117 0.000 1.179 107 Y HN 0.590 nan 8.280 nan 0.000 0.454 108 L N 6.183 127.182 121.223 -0.372 0.000 2.333 108 L HA 0.569 4.909 4.340 0.001 0.000 0.269 108 L C -0.532 176.134 176.870 -0.341 0.000 1.010 108 L CA -1.122 53.553 54.840 -0.274 0.000 0.818 108 L CB 2.191 44.125 42.059 -0.209 0.000 1.306 108 L HN 0.482 nan 8.230 nan 0.000 0.430 109 I N 1.091 121.562 120.570 -0.165 0.000 2.379 109 I HA 0.011 4.182 4.170 0.001 0.000 0.290 109 I C 1.196 177.322 176.117 0.014 0.000 1.063 109 I CA 0.047 61.318 61.300 -0.050 0.000 1.351 109 I CB 0.788 38.822 38.000 0.056 0.000 1.410 109 I HN 0.688 nan 8.210 nan 0.000 0.505 110 H N 5.337 124.395 119.070 -0.020 0.000 2.387 110 H HA -0.063 4.493 4.556 0.001 0.000 0.299 110 H C -0.476 174.763 175.328 -0.149 0.000 1.090 110 H CA 1.357 57.387 56.048 -0.029 0.000 1.332 110 H CB 0.413 30.278 29.762 0.173 0.000 1.386 110 H HN 0.536 nan 8.280 nan 0.000 0.516 111 W N -1.695 119.694 121.300 0.149 0.000 3.167 111 W HA 0.229 4.890 4.660 0.001 0.000 0.324 111 W C -1.878 174.711 176.519 0.117 0.000 1.230 111 W CA -1.830 55.547 57.345 0.053 0.000 1.184 111 W CB 1.363 30.659 29.460 -0.273 0.000 1.414 111 W HN -0.209 nan 8.180 nan 0.000 0.551 112 P HA -0.051 nan 4.420 nan 0.000 0.233 112 P C 0.517 177.800 177.300 -0.029 0.000 1.167 112 P CA 1.040 64.003 63.100 -0.227 0.000 0.770 112 P CB 0.055 31.281 31.700 -0.789 0.000 0.837 113 T N -1.549 112.939 114.554 -0.110 0.000 2.727 113 T HA 0.557 4.907 4.350 0.001 0.000 0.298 113 T C 0.644 174.985 174.700 -0.598 0.000 0.942 113 T CA -0.759 61.073 62.100 -0.446 0.000 0.997 113 T CB 0.971 69.484 68.868 -0.592 0.000 0.917 113 T HN -0.007 nan 8.240 nan 0.000 0.487 114 G N 3.159 111.681 108.800 -0.463 0.000 2.353 114 G HA2 0.564 4.525 3.960 0.001 0.000 0.284 114 G HA3 0.564 4.525 3.960 0.001 0.000 0.284 114 G C -0.556 174.328 174.900 -0.027 0.000 1.172 114 G CA -0.906 43.744 45.100 -0.751 0.000 0.854 114 G HN 0.757 nan 8.290 nan 0.000 0.485 115 F N 0.443 120.117 119.950 -0.459 0.000 2.457 115 F HA 0.419 4.947 4.527 0.001 0.000 0.330 115 F C 1.000 176.697 175.800 -0.172 0.000 1.069 115 F CA -1.339 56.499 58.000 -0.269 0.000 1.009 115 F CB 1.769 40.569 39.000 -0.333 0.000 1.276 115 F HN 0.229 nan 8.300 nan 0.000 0.492 116 K N 2.658 123.112 120.400 0.090 0.000 2.447 116 K HA 0.149 4.470 4.320 0.001 0.000 0.281 116 K C -2.591 174.002 176.600 -0.012 0.000 1.031 116 K CA -1.303 54.998 56.287 0.022 0.000 1.019 116 K CB 0.498 33.001 32.500 0.004 0.000 0.918 116 K HN 0.119 nan 8.250 nan 0.000 0.476 117 P HA 0.073 nan 4.420 nan 0.000 0.262 117 P C -0.634 176.620 177.300 -0.076 0.000 1.199 117 P CA 0.173 63.214 63.100 -0.098 0.000 0.763 117 P CB 0.965 32.631 31.700 -0.056 0.000 0.790 118 G N 2.308 111.041 108.800 -0.112 0.000 2.356 118 G HA2 0.228 4.189 3.960 0.001 0.000 0.294 118 G HA3 0.228 4.189 3.960 0.001 0.000 0.294 118 G C 0.223 175.069 174.900 -0.091 0.000 1.423 118 G CA -0.577 44.483 45.100 -0.067 0.000 0.806 118 G HN 0.316 nan 8.290 nan 0.000 0.527 119 K N 0.082 120.441 120.400 -0.068 0.000 2.032 119 K HA -0.074 4.247 4.320 0.001 0.000 0.209 119 K C 1.133 177.599 176.600 -0.222 0.000 1.048 119 K CA 2.152 58.379 56.287 -0.101 0.000 0.927 119 K CB -0.255 32.208 32.500 -0.061 0.000 0.712 119 K HN 0.680 nan 8.250 nan 0.000 0.441 120 E N -0.272 119.841 120.200 -0.146 0.000 2.289 120 E HA 0.044 4.395 4.350 0.001 0.000 0.278 120 E C 0.093 176.666 176.600 -0.045 0.000 1.032 120 E CA -0.517 55.800 56.400 -0.137 0.000 0.854 120 E CB 0.459 30.173 29.700 0.022 0.000 1.046 120 E HN 0.072 nan 8.360 nan 0.000 0.409 121 F N 1.332 121.380 119.950 0.163 0.000 2.134 121 F HA -0.024 4.504 4.527 0.002 0.000 0.299 121 F C 0.797 176.735 175.800 0.229 0.000 1.097 121 F CA 0.788 58.902 58.000 0.190 0.000 1.264 121 F CB -0.140 38.759 39.000 -0.169 0.000 1.001 121 F HN 0.408 nan 8.300 nan 0.000 0.479 122 F N 1.767 122.029 119.950 0.521 0.000 2.371 122 F HA 0.326 4.853 4.527 0.001 0.000 0.343 122 F C -2.170 173.705 175.800 0.125 0.000 1.150 122 F CA -2.984 55.221 58.000 0.341 0.000 1.220 122 F CB 0.149 39.309 39.000 0.266 0.000 1.475 122 F HN -0.263 nan 8.300 nan 0.000 0.521 123 P HA 0.039 nan 4.420 nan 0.000 0.259 123 P C -0.303 177.004 177.300 0.012 0.000 1.635 123 P CA 0.366 63.509 63.100 0.072 0.000 1.199 123 P CB 0.105 31.825 31.700 0.035 0.000 1.850 124 L N 2.990 124.237 121.223 0.040 0.000 2.417 124 L HA 0.209 4.550 4.340 0.001 0.000 0.268 124 L C 1.490 178.351 176.870 -0.015 0.000 1.158 124 L CA -0.351 54.488 54.840 -0.002 0.000 0.819 124 L CB 0.196 42.263 42.059 0.014 0.000 1.112 124 L HN 0.313 nan 8.230 nan 0.000 0.458 125 D N 0.677 121.057 120.400 -0.034 0.000 2.539 125 D HA 0.050 4.691 4.640 0.001 0.000 0.280 125 D C 0.491 176.778 176.300 -0.022 0.000 1.208 125 D CA -0.445 53.538 54.000 -0.029 0.000 1.088 125 D CB 0.562 41.338 40.800 -0.040 0.000 1.149 125 D HN 0.328 nan 8.370 nan 0.000 0.596 126 E N -1.180 119.008 120.200 -0.021 0.000 2.472 126 E HA -0.019 4.332 4.350 0.001 0.000 0.200 126 E C 1.115 177.704 176.600 -0.018 0.000 1.046 126 E CA 0.781 57.172 56.400 -0.016 0.000 0.871 126 E CB -0.293 29.399 29.700 -0.014 0.000 0.806 126 E HN 0.465 nan 8.360 nan 0.000 0.533 127 S N -2.415 113.270 115.700 -0.026 0.000 2.629 127 S HA 0.413 4.884 4.470 0.001 0.000 0.236 127 S C 1.424 176.004 174.600 -0.033 0.000 1.010 127 S CA 0.044 58.227 58.200 -0.028 0.000 0.981 127 S CB 0.677 63.858 63.200 -0.032 0.000 0.919 127 S HN 0.218 nan 8.310 nan 0.000 0.514 128 G N 0.159 108.938 108.800 -0.034 0.000 2.157 128 G HA2 -0.152 3.808 3.960 0.001 0.000 0.248 128 G HA3 -0.152 3.808 3.960 0.001 0.000 0.248 128 G C 0.039 174.901 174.900 -0.063 0.000 0.979 128 G CA 0.010 45.086 45.100 -0.041 0.000 0.650 128 G HN 1.135 nan 8.290 nan 0.000 0.529 129 N N -0.813 117.846 118.700 -0.068 0.000 2.417 129 N HA 0.784 5.525 4.740 0.001 0.000 0.300 129 N C 0.300 175.743 175.510 -0.113 0.000 1.102 129 N CA 0.087 53.081 53.050 -0.093 0.000 0.886 129 N CB 2.240 nan 38.487 nan 0.000 1.203 129 N HN 0.917 nan 8.380 nan 0.000 0.496 130 V N 1.389 121.198 119.914 -0.175 0.000 2.673 130 V HA 0.139 4.260 4.120 0.001 0.000 0.303 130 V C 0.390 176.359 176.094 -0.208 0.000 1.046 130 V CA -0.113 62.019 62.300 -0.280 0.000 1.126 130 V CB 1.066 32.495 31.823 -0.657 0.000 0.934 130 V HN 0.630 nan 8.190 nan 0.000 0.487 131 V N 10.094 129.903 119.914 -0.176 0.000 2.387 131 V HA 0.219 4.339 4.120 0.001 0.000 0.260 131 V C -1.707 174.337 176.094 -0.084 0.000 1.054 131 V CA -1.258 60.982 62.300 -0.099 0.000 0.967 131 V CB 0.824 32.611 31.823 -0.059 0.000 1.036 131 V HN 0.824 nan 8.190 nan 0.000 0.481 132 P HA 0.095 nan 4.420 nan 0.000 0.272 132 P C -0.054 177.277 177.300 0.052 0.000 1.223 132 P CA 0.144 63.280 63.100 0.059 0.000 0.784 132 P CB 1.152 32.804 31.700 -0.080 0.000 0.923 133 S N 0.475 116.249 115.700 0.122 0.000 2.652 133 S HA 0.111 4.582 4.470 0.001 0.000 0.270 133 S C 1.179 175.819 174.600 0.068 0.000 1.243 133 S CA 0.119 58.368 58.200 0.081 0.000 0.999 133 S CB 0.217 63.468 63.200 0.086 0.000 0.973 133 S HN 0.576 nan 8.310 nan 0.000 0.544 134 D N 0.613 121.044 120.400 0.052 0.000 2.194 134 D HA -0.036 4.604 4.640 0.001 0.000 0.204 134 D C 0.864 177.201 176.300 0.062 0.000 0.964 134 D CA 0.966 54.990 54.000 0.039 0.000 0.846 134 D CB -0.930 39.889 40.800 0.032 0.000 0.962 134 D HN 0.650 nan 8.370 nan 0.000 0.490 135 T N -1.000 113.612 114.554 0.096 0.000 2.897 135 T HA -0.121 4.230 4.350 0.001 0.000 0.304 135 T C 0.139 174.919 174.700 0.133 0.000 1.051 135 T CA -0.392 61.783 62.100 0.126 0.000 1.132 135 T CB 0.386 69.369 68.868 0.191 0.000 1.066 135 T HN 0.277 nan 8.240 nan 0.000 0.518 136 N N 1.375 120.139 118.700 0.107 0.000 2.430 136 N HA 0.327 5.068 4.740 0.001 0.000 0.298 136 N C 0.942 176.513 175.510 0.102 0.000 1.130 136 N CA -1.167 51.936 53.050 0.089 0.000 0.894 136 N CB 0.764 39.288 38.487 0.060 0.000 1.209 136 N HN 0.667 nan 8.380 nan 0.000 0.503 137 I N 1.626 122.251 120.570 0.091 0.000 2.454 137 I HA -0.207 3.964 4.170 0.001 0.000 0.254 137 I C 1.676 177.875 176.117 0.136 0.000 1.156 137 I CA 0.759 62.123 61.300 0.106 0.000 1.433 137 I CB -0.032 38.007 38.000 0.065 0.000 1.082 137 I HN 0.556 nan 8.210 nan 0.000 0.432 138 L N 0.094 121.383 121.223 0.110 0.000 2.056 138 L HA -0.202 4.138 4.340 0.001 0.000 0.207 138 L C 2.098 179.060 176.870 0.154 0.000 1.078 138 L CA 1.250 56.170 54.840 0.134 0.000 0.749 138 L CB -0.796 41.315 42.059 0.087 0.000 0.901 138 L HN 0.312 nan 8.230 nan 0.000 0.433 139 D N -0.678 119.786 120.400 0.107 0.000 2.178 139 D HA -0.142 4.498 4.640 0.001 0.000 0.201 139 D C 2.046 178.399 176.300 0.088 0.000 0.980 139 D CA 1.498 55.551 54.000 0.089 0.000 0.842 139 D CB -0.295 40.546 40.800 0.067 0.000 0.948 139 D HN 0.292 nan 8.370 nan 0.000 0.472 140 T N 0.204 114.811 114.554 0.088 0.000 2.777 140 T HA -0.146 4.204 4.350 0.001 0.000 0.266 140 T C 1.555 176.323 174.700 0.113 0.000 1.040 140 T CA 0.568 62.694 62.100 0.044 0.000 1.141 140 T CB -0.251 68.564 68.868 -0.089 0.000 0.868 140 T HN 0.377 nan 8.240 nan 0.000 0.444 141 W N 1.692 122.989 121.300 -0.006 0.000 2.388 141 W HA -0.054 4.607 4.660 0.001 0.000 0.294 141 W C 2.467 179.004 176.519 0.030 0.000 1.212 141 W CA 0.915 58.266 57.345 0.010 0.000 1.271 141 W CB -0.222 29.254 29.460 0.027 0.000 1.126 141 W HN 0.280 nan 8.180 nan 0.000 0.535 142 A N 0.662 123.563 122.820 0.135 0.000 1.972 142 A HA -0.060 4.260 4.320 0.001 0.000 0.219 142 A C 2.060 179.630 177.584 -0.025 0.000 1.169 142 A CA 2.111 54.175 52.037 0.044 0.000 0.635 142 A CB -1.081 17.964 19.000 0.075 0.000 0.810 142 A HN 0.261 nan 8.150 nan 0.000 0.446 143 A N -1.133 121.676 122.820 -0.018 0.000 1.968 143 A HA 0.029 4.350 4.320 0.001 0.000 0.217 143 A C 2.111 179.646 177.584 -0.082 0.000 1.169 143 A CA 1.481 53.501 52.037 -0.029 0.000 0.638 143 A CB -0.362 18.640 19.000 0.002 0.000 0.812 143 A HN 0.428 nan 8.150 nan 0.000 0.446 144 M N -0.441 119.056 119.600 -0.171 0.000 2.349 144 M HA -0.045 4.436 4.480 0.001 0.000 0.266 144 M C 1.643 177.728 176.300 -0.359 0.000 1.076 144 M CA 1.037 56.166 55.300 -0.285 0.000 1.126 144 M CB -0.935 31.375 32.600 -0.483 0.000 1.392 144 M HN 0.531 nan 8.290 nan 0.000 0.440 145 E N 0.314 120.310 120.200 -0.340 0.000 2.152 145 E HA -0.160 4.191 4.350 0.001 0.000 0.192 145 E C 1.634 178.227 176.600 -0.012 0.000 0.983 145 E CA 0.750 57.078 56.400 -0.120 0.000 0.818 145 E CB -0.067 29.638 29.700 0.010 0.000 0.758 145 E HN 0.573 nan 8.360 nan 0.000 0.467 146 E N 0.626 120.798 120.200 -0.048 0.000 2.268 146 E HA -0.126 4.225 4.350 0.001 0.000 0.195 146 E C 1.920 178.485 176.600 -0.059 0.000 0.995 146 E CA 0.479 56.863 56.400 -0.026 0.000 0.836 146 E CB 0.067 29.751 29.700 -0.027 0.000 0.763 146 E HN 0.257 nan 8.360 nan 0.000 0.491 147 L N -0.095 121.065 121.223 -0.105 0.000 2.179 147 L HA -0.106 4.234 4.340 0.001 0.000 0.208 147 L C 2.221 178.996 176.870 -0.158 0.000 1.096 147 L CA 0.439 55.202 54.840 -0.130 0.000 0.779 147 L CB -0.088 41.883 42.059 -0.148 0.000 0.922 147 L HN 0.058 nan 8.230 nan 0.000 0.443 148 V N -0.625 119.157 119.914 -0.219 0.000 2.379 148 V HA -0.217 3.904 4.120 0.001 0.000 0.245 148 V C 1.927 177.902 176.094 -0.199 0.000 1.044 148 V CA 1.572 63.674 62.300 -0.330 0.000 1.036 148 V CB -0.414 30.939 31.823 -0.783 0.000 0.664 148 V HN 0.419 nan 8.190 nan 0.000 0.453 149 D N -0.019 120.343 120.400 -0.064 0.000 2.264 149 D HA -0.128 4.513 4.640 0.001 0.000 0.208 149 D C 1.888 178.174 176.300 -0.023 0.000 0.966 149 D CA 0.933 54.949 54.000 0.027 0.000 0.864 149 D CB 0.087 40.941 40.800 0.090 0.000 0.933 149 D HN 0.565 nan 8.370 nan 0.000 0.499 150 E N -0.271 119.896 120.200 -0.054 0.000 2.474 150 E HA 0.147 4.497 4.350 0.001 0.000 0.194 150 E C 0.996 177.551 176.600 -0.074 0.000 1.041 150 E CA 0.061 56.427 56.400 -0.057 0.000 0.874 150 E CB 0.654 30.319 29.700 -0.059 0.000 0.914 150 E HN 0.195 nan 8.360 nan 0.000 0.498 151 G N 1.619 110.362 108.800 -0.095 0.000 2.176 151 G HA2 -0.275 3.685 3.960 0.001 0.000 0.252 151 G HA3 -0.275 3.685 3.960 0.001 0.000 0.252 151 G C 0.648 175.492 174.900 -0.095 0.000 1.024 151 G CA 0.251 45.285 45.100 -0.111 0.000 0.755 151 G HN 0.277 nan 8.290 nan 0.000 0.507 152 L N -0.887 120.280 121.223 -0.093 0.000 2.463 152 L HA 0.362 4.703 4.340 0.001 0.000 0.219 152 L C 1.156 177.982 176.870 -0.074 0.000 1.088 152 L CA 0.967 55.759 54.840 -0.080 0.000 0.849 152 L CB 0.596 42.580 42.059 -0.124 0.000 1.012 152 L HN 0.522 nan 8.230 nan 0.000 0.468 153 V N -4.697 115.158 119.914 -0.098 0.000 2.733 153 V HA 0.369 4.490 4.120 0.001 0.000 0.306 153 V C 0.499 176.540 176.094 -0.089 0.000 1.084 153 V CA -0.938 61.310 62.300 -0.087 0.000 0.905 153 V CB 1.961 33.705 31.823 -0.131 0.000 1.010 153 V HN -0.006 nan 8.190 nan 0.000 0.424 154 K N 2.780 123.166 120.400 -0.022 0.000 2.103 154 K HA 0.338 4.658 4.320 0.001 0.000 0.204 154 K C 0.743 177.283 176.600 -0.100 0.000 1.052 154 K CA 1.643 57.897 56.287 -0.055 0.000 0.945 154 K CB 0.254 32.763 32.500 0.014 0.000 0.722 154 K HN 1.092 nan 8.250 nan 0.000 0.443 155 A N 1.122 123.895 122.820 -0.079 0.000 2.556 155 A HA 0.680 5.000 4.320 0.001 0.000 0.294 155 A C -0.941 176.611 177.584 -0.053 0.000 1.091 155 A CA -0.906 51.096 52.037 -0.057 0.000 0.704 155 A CB 1.279 20.305 19.000 0.044 0.000 1.300 155 A HN 0.195 nan 8.150 nan 0.000 0.406 156 I N -0.744 119.797 120.570 -0.049 0.000 2.545 156 I HA 0.890 5.061 4.170 0.001 0.000 0.292 156 I C 0.192 176.405 176.117 0.161 0.000 1.040 156 I CA -0.759 60.507 61.300 -0.058 0.000 1.068 156 I CB 2.086 39.854 38.000 -0.387 0.000 1.251 156 I HN 0.772 nan 8.210 nan 0.000 0.424 157 G N 4.962 113.856 108.800 0.157 0.000 3.022 157 G HA2 0.852 4.812 3.960 0.001 0.000 0.284 157 G HA3 0.852 4.812 3.960 0.001 0.000 0.284 157 G C -0.974 173.968 174.900 0.070 0.000 1.375 157 G CA -0.998 44.200 45.100 0.163 0.000 0.902 157 G HN 0.839 nan 8.290 nan 0.000 0.538 158 I N -2.239 118.222 120.570 -0.182 0.000 2.934 158 I HA 0.824 4.995 4.170 0.001 0.000 0.306 158 I C -0.706 175.212 176.117 -0.332 0.000 1.110 158 I CA -1.126 59.857 61.300 -0.528 0.000 1.019 158 I CB 2.416 39.745 38.000 -1.119 0.000 1.227 158 I HN 0.519 nan 8.210 nan 0.000 0.434 159 S N 3.003 118.538 115.700 -0.274 0.000 2.677 159 S HA 0.416 4.886 4.470 0.001 0.000 0.283 159 S C -0.463 174.115 174.600 -0.037 0.000 1.159 159 S CA -0.470 57.656 58.200 -0.124 0.000 1.001 159 S CB 0.518 63.605 63.200 -0.189 0.000 1.032 159 S HN 0.855 nan 8.310 nan 0.000 0.487 160 N N 1.894 120.601 118.700 0.012 0.000 2.783 160 N HA -0.135 4.605 4.740 0.001 0.000 0.247 160 N C -1.512 174.110 175.510 0.186 0.000 1.089 160 N CA 0.764 53.821 53.050 0.012 0.000 0.690 160 N CB -1.507 36.656 38.487 -0.541 0.000 0.991 160 N HN 0.477 nan 8.380 nan 0.000 0.552 161 F N 1.386 121.303 119.950 -0.055 0.000 2.436 161 F HA 0.336 4.864 4.527 0.001 0.000 0.340 161 F C 1.163 176.970 175.800 0.011 0.000 1.113 161 F CA -1.386 56.586 58.000 -0.047 0.000 1.022 161 F CB 0.997 39.963 39.000 -0.057 0.000 1.128 161 F HN 0.076 nan 8.300 nan 0.000 0.466 162 N N 1.916 120.654 118.700 0.064 0.000 2.408 162 N HA 0.008 4.749 4.740 0.001 0.000 0.260 162 N C 1.251 176.824 175.510 0.105 0.000 1.242 162 N CA -0.102 53.006 53.050 0.096 0.000 0.959 162 N CB -0.023 38.485 38.487 0.034 0.000 1.201 162 N HN 0.669 nan 8.380 nan 0.000 0.511 163 H N -0.217 118.764 119.070 -0.148 0.000 2.457 163 H HA -0.051 4.505 4.556 0.001 0.000 0.297 163 H C 1.217 176.392 175.328 -0.255 0.000 1.092 163 H CA 1.295 57.206 56.048 -0.228 0.000 1.309 163 H CB -0.322 28.911 29.762 -0.882 0.000 1.382 163 H HN 0.539 nan 8.280 nan 0.000 0.535 164 L N 0.401 121.199 121.223 -0.707 0.000 2.044 164 L HA -0.145 4.195 4.340 0.001 0.000 0.205 164 L C 3.066 179.782 176.870 -0.256 0.000 1.075 164 L CA 1.314 55.793 54.840 -0.600 0.000 0.747 164 L CB -0.407 41.383 42.059 -0.448 0.000 0.903 164 L HN 0.236 nan 8.230 nan 0.000 0.435 165 Q N -0.560 119.135 119.800 -0.175 0.000 2.050 165 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 165 Q C 2.334 178.362 176.000 0.047 0.000 0.980 165 Q CA 1.598 57.327 55.803 -0.123 0.000 0.840 165 Q CB -0.335 28.215 28.738 -0.314 0.000 0.898 165 Q HN 0.302 nan 8.270 nan 0.000 0.424 166 V N 1.098 121.103 119.914 0.151 0.000 2.252 166 V HA -0.324 3.796 4.120 0.001 0.000 0.249 166 V C 2.205 178.339 176.094 0.066 0.000 1.056 166 V CA 2.256 64.653 62.300 0.163 0.000 1.022 166 V CB -0.603 31.373 31.823 0.255 0.000 0.641 166 V HN 0.381 nan 8.190 nan 0.000 0.445 167 E N 0.441 120.709 120.200 0.113 0.000 2.065 167 E HA -0.312 4.038 4.350 0.001 0.000 0.201 167 E C 2.203 178.792 176.600 -0.017 0.000 1.016 167 E CA 2.766 59.209 56.400 0.071 0.000 0.818 167 E CB -0.435 29.248 29.700 -0.028 0.000 0.749 167 E HN 0.722 nan 8.360 nan 0.000 0.453 168 M N -0.809 118.762 119.600 -0.048 0.000 2.202 168 M HA -0.136 4.345 4.480 0.001 0.000 0.262 168 M C 1.679 177.939 176.300 -0.068 0.000 1.063 168 M CA 1.437 56.706 55.300 -0.051 0.000 1.097 168 M CB -0.330 32.239 32.600 -0.052 0.000 1.382 168 M HN 0.035 nan 8.290 nan 0.000 0.413 169 I N 1.338 121.838 120.570 -0.117 0.000 2.226 169 I HA -0.196 3.975 4.170 0.001 0.000 0.245 169 I C 2.591 178.579 176.117 -0.215 0.000 1.100 169 I CA 1.294 62.432 61.300 -0.269 0.000 1.374 169 I CB -1.197 36.449 38.000 -0.590 0.000 1.057 169 I HN 0.456 nan 8.210 nan 0.000 0.413 170 L N 0.784 121.918 121.223 -0.148 0.000 2.131 170 L HA -0.193 4.148 4.340 0.001 0.000 0.210 170 L C 1.610 178.457 176.870 -0.038 0.000 1.092 170 L CA 1.481 56.270 54.840 -0.084 0.000 0.759 170 L CB -0.740 41.288 42.059 -0.052 0.000 0.903 170 L HN 0.394 nan 8.230 nan 0.000 0.435 171 N N -0.243 118.439 118.700 -0.030 0.000 2.299 171 N HA -0.030 4.711 4.740 0.001 0.000 0.187 171 N C 0.658 176.164 175.510 -0.006 0.000 1.099 171 N CA 0.065 53.107 53.050 -0.013 0.000 0.867 171 N CB 0.134 38.615 38.487 -0.010 0.000 0.974 171 N HN 0.258 nan 8.380 nan 0.000 0.477 172 K N 2.962 123.358 120.400 -0.008 0.000 2.440 172 K HA 0.008 4.329 4.320 0.001 0.000 0.275 172 K C -2.384 174.230 176.600 0.024 0.000 1.082 172 K CA -0.853 55.443 56.287 0.015 0.000 1.135 172 K CB 0.307 32.829 32.500 0.037 0.000 0.864 172 K HN -0.102 nan 8.250 nan 0.000 0.479 173 P HA -0.004 nan 4.420 nan 0.000 0.265 173 P C 0.076 177.389 177.300 0.022 0.000 1.193 173 P CA 0.734 63.844 63.100 0.016 0.000 0.765 173 P CB 0.687 32.395 31.700 0.013 0.000 0.823 174 G N 1.652 110.459 108.800 0.012 0.000 2.176 174 G HA2 -0.264 3.697 3.960 0.001 0.000 0.252 174 G HA3 -0.264 3.697 3.960 0.001 0.000 0.252 174 G C -0.082 174.825 174.900 0.011 0.000 1.024 174 G CA -0.374 44.729 45.100 0.005 0.000 0.755 174 G HN 0.581 nan 8.290 nan 0.000 0.507 175 L N -0.303 120.937 121.223 0.028 0.000 2.490 175 L HA 0.462 4.803 4.340 0.001 0.000 0.274 175 L C 1.428 178.293 176.870 -0.009 0.000 1.201 175 L CA 0.982 55.862 54.840 0.067 0.000 0.869 175 L CB 0.477 42.583 42.059 0.079 0.000 1.123 175 L HN 0.241 nan 8.230 nan 0.000 0.484 176 K N 3.546 123.911 120.400 -0.059 0.000 2.161 176 K HA 0.118 4.439 4.320 0.001 0.000 0.205 176 K C -0.602 175.732 176.600 -0.444 0.000 1.035 176 K CA 0.612 56.688 56.287 -0.353 0.000 0.970 176 K CB 0.169 32.313 32.500 -0.593 0.000 0.866 176 K HN 0.411 nan 8.250 nan 0.000 0.461 177 Y N 1.613 121.993 120.300 0.132 0.000 2.352 177 Y HA 0.318 4.869 4.550 0.001 0.000 0.339 177 Y C -0.216 175.894 175.900 0.350 0.000 0.992 177 Y CA -0.983 57.212 58.100 0.158 0.000 1.100 177 Y CB 1.273 39.758 38.460 0.042 0.000 1.192 177 Y HN -0.251 nan 8.280 nan 0.000 0.458 178 K N 4.263 124.897 120.400 0.390 0.000 2.174 178 K HA 0.337 4.657 4.320 0.001 0.000 0.275 178 K C -2.584 174.222 176.600 0.343 0.000 1.015 178 K CA -1.800 54.659 56.287 0.287 0.000 0.933 178 K CB 0.632 33.209 32.500 0.128 0.000 1.025 178 K HN 0.313 nan 8.250 nan 0.000 0.463 179 P HA -0.121 nan 4.420 nan 0.000 0.261 179 P C -0.444 176.918 177.300 0.103 0.000 1.183 179 P CA 0.398 63.572 63.100 0.123 0.000 0.761 179 P CB 0.818 32.360 31.700 -0.262 0.000 0.785 180 A N 3.688 126.596 122.820 0.145 0.000 1.935 180 A HA 0.121 4.442 4.320 0.001 0.000 0.214 180 A C 0.735 178.339 177.584 0.033 0.000 1.178 180 A CA 1.453 53.541 52.037 0.084 0.000 0.640 180 A CB 0.023 19.084 19.000 0.102 0.000 0.825 180 A HN 0.416 nan 8.150 nan 0.000 0.447 181 V N -0.790 119.139 119.914 0.025 0.000 3.159 181 V HA 0.360 4.481 4.120 0.001 0.000 0.308 181 V C -0.950 175.118 176.094 -0.044 0.000 1.190 181 V CA -0.953 61.344 62.300 -0.006 0.000 1.037 181 V CB 2.056 33.893 31.823 0.023 0.000 1.060 181 V HN 0.491 nan 8.190 nan 0.000 0.437 182 N N 1.719 120.390 118.700 -0.048 0.000 2.607 182 N HA 0.250 4.990 4.740 0.001 0.000 0.271 182 N C -0.872 174.627 175.510 -0.018 0.000 1.142 182 N CA -0.385 52.628 53.050 -0.062 0.000 0.810 182 N CB 1.371 39.827 38.487 -0.051 0.000 1.306 182 N HN 0.836 nan 8.380 nan 0.000 0.536 183 Q N 4.121 123.920 119.800 -0.001 0.000 2.296 183 Q HA 0.287 4.627 4.340 0.001 0.000 0.263 183 Q C -0.755 175.299 176.000 0.091 0.000 1.026 183 Q CA -0.131 55.709 55.803 0.062 0.000 0.912 183 Q CB 0.358 29.152 28.738 0.093 0.000 1.198 183 Q HN 0.614 nan 8.270 nan 0.000 0.407 184 I N -0.155 120.418 120.570 0.006 0.000 2.934 184 I HA 0.455 4.626 4.170 0.001 0.000 0.306 184 I C -0.499 175.265 176.117 -0.589 0.000 1.110 184 I CA -1.120 60.091 61.300 -0.150 0.000 1.019 184 I CB 1.707 39.657 38.000 -0.084 0.000 1.227 184 I HN 0.488 nan 8.210 nan 0.000 0.434 185 E N 2.241 121.822 120.200 -1.031 0.000 2.384 185 E HA 0.359 4.710 4.350 0.001 0.000 0.266 185 E C -1.495 174.730 176.600 -0.624 0.000 1.012 185 E CA -0.099 55.592 56.400 -1.181 0.000 0.901 185 E CB 0.843 30.039 29.700 -0.840 0.000 0.967 185 E HN 0.793 nan 8.360 nan 0.000 0.435 186 C N 5.334 124.313 119.300 -0.535 0.000 2.989 186 C HA 0.540 5.000 4.460 0.001 0.000 0.397 186 C C -1.837 172.979 174.990 -0.290 0.000 1.022 186 C CA -0.398 58.357 59.018 -0.437 0.000 1.232 186 C CB 0.100 27.679 27.740 -0.268 0.000 1.638 186 C HN 1.047 nan 8.230 nan 0.000 0.534 187 H N 2.303 121.419 119.070 0.078 0.000 2.917 187 H HA 0.476 5.033 4.556 0.001 0.000 0.299 187 H C -2.889 172.581 175.328 0.236 0.000 1.418 187 H CA -1.370 54.779 56.048 0.168 0.000 1.138 187 H CB -0.233 29.573 29.762 0.075 0.000 1.830 187 H HN 0.073 nan 8.280 nan 0.000 0.514 188 P HA -0.179 nan 4.420 nan 0.000 0.217 188 P C 0.630 178.208 177.300 0.463 0.000 1.148 188 P CA 1.965 65.216 63.100 0.252 0.000 0.834 188 P CB -0.074 31.625 31.700 -0.002 0.000 0.783 189 Y N -2.740 117.906 120.300 0.577 0.000 2.519 189 Y HA 0.135 4.686 4.550 0.001 0.000 0.287 189 Y C 1.121 177.289 175.900 0.447 0.000 1.128 189 Y CA -0.613 57.800 58.100 0.521 0.000 1.282 189 Y CB 0.265 39.107 38.460 0.638 0.000 1.027 189 Y HN -0.136 nan 8.280 nan 0.000 0.551 190 L N 0.897 122.383 121.223 0.438 0.000 2.502 190 L HA 0.201 4.541 4.340 0.001 0.000 0.249 190 L C 1.164 178.019 176.870 -0.025 0.000 1.446 190 L CA -0.163 54.729 54.840 0.087 0.000 0.887 190 L CB 0.298 42.259 42.059 -0.163 0.000 1.126 190 L HN 0.041 nan 8.230 nan 0.000 0.509 191 T N -2.068 112.540 114.554 0.090 0.000 3.051 191 T HA -0.093 4.258 4.350 0.001 0.000 0.269 191 T C 0.827 175.508 174.700 -0.031 0.000 1.127 191 T CA 0.523 62.661 62.100 0.063 0.000 1.107 191 T CB -0.266 68.683 68.868 0.134 0.000 0.898 191 T HN 0.566 nan 8.240 nan 0.000 0.517 192 Q N 0.307 120.083 119.800 -0.041 0.000 2.408 192 Q HA -0.271 4.070 4.340 0.001 0.000 0.290 192 Q C 0.759 176.724 176.000 -0.059 0.000 1.221 192 Q CA 1.078 56.851 55.803 -0.051 0.000 0.895 192 Q CB -1.685 27.006 28.738 -0.078 0.000 1.241 192 Q HN 0.772 nan 8.270 nan 0.000 0.494 193 E N 0.577 120.736 120.200 -0.067 0.000 2.049 193 E HA -0.203 4.147 4.350 0.001 0.000 0.198 193 E C 1.752 178.275 176.600 -0.129 0.000 1.007 193 E CA 1.739 58.087 56.400 -0.087 0.000 0.809 193 E CB 0.077 29.730 29.700 -0.078 0.000 0.749 193 E HN 0.409 nan 8.360 nan 0.000 0.450 194 K N 0.080 120.336 120.400 -0.239 0.000 2.002 194 K HA -0.164 4.157 4.320 0.001 0.000 0.209 194 K C 2.198 178.694 176.600 -0.174 0.000 1.048 194 K CA 0.965 56.987 56.287 -0.442 0.000 0.930 194 K CB -0.246 31.564 32.500 -1.150 0.000 0.714 194 K HN 0.047 nan 8.250 nan 0.000 0.438 195 L N 1.718 122.969 121.223 0.046 0.000 2.046 195 L HA -0.136 4.205 4.340 0.001 0.000 0.208 195 L C 1.944 178.930 176.870 0.193 0.000 1.077 195 L CA 1.482 56.518 54.840 0.327 0.000 0.747 195 L CB -0.259 41.982 42.059 0.303 0.000 0.896 195 L HN 0.172 nan 8.230 nan 0.000 0.432 196 I N -1.087 119.520 120.570 0.061 0.000 2.179 196 I HA -0.342 3.828 4.170 0.001 0.000 0.242 196 I C 2.568 178.697 176.117 0.020 0.000 1.088 196 I CA 1.459 62.764 61.300 0.008 0.000 1.357 196 I CB -0.377 37.592 38.000 -0.052 0.000 1.051 196 I HN 0.438 nan 8.210 nan 0.000 0.409 197 Q N -0.112 119.703 119.800 0.025 0.000 2.084 197 Q HA -0.269 4.072 4.340 0.001 0.000 0.202 197 Q C 2.243 178.311 176.000 0.112 0.000 0.978 197 Q CA 1.980 57.803 55.803 0.033 0.000 0.844 197 Q CB -0.174 28.563 28.738 -0.001 0.000 0.898 197 Q HN 0.514 nan 8.270 nan 0.000 0.426 198 Y N 0.229 120.570 120.300 0.069 0.000 2.109 198 Y HA -0.276 4.275 4.550 0.001 0.000 0.285 198 Y C 2.320 178.270 175.900 0.082 0.000 1.131 198 Y CA 1.399 59.575 58.100 0.127 0.000 1.121 198 Y CB -0.917 37.708 38.460 0.276 0.000 0.987 198 Y HN 0.180 nan 8.280 nan 0.000 0.495 199 C N 1.206 120.434 119.300 -0.121 0.000 2.385 199 C HA -0.292 4.169 4.460 0.001 0.000 0.275 199 C C 2.666 177.549 174.990 -0.177 0.000 1.207 199 C CA 1.783 60.658 59.018 -0.239 0.000 1.760 199 C CB -1.350 26.340 27.740 -0.084 0.000 2.051 199 C HN 0.662 nan 8.230 nan 0.000 0.467 200 Q N 0.868 120.615 119.800 -0.088 0.000 2.124 200 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 200 Q C 2.404 178.364 176.000 -0.067 0.000 0.977 200 Q CA 1.921 57.683 55.803 -0.069 0.000 0.850 200 Q CB -0.425 28.285 28.738 -0.047 0.000 0.901 200 Q HN 0.887 nan 8.270 nan 0.000 0.429 201 S N 0.728 116.396 115.700 -0.054 0.000 2.399 201 S HA -0.078 4.393 4.470 0.001 0.000 0.231 201 S C 1.589 176.150 174.600 -0.066 0.000 1.022 201 S CA 0.775 58.959 58.200 -0.028 0.000 0.983 201 S CB 0.037 63.261 63.200 0.041 0.000 0.803 201 S HN 0.091 nan 8.310 nan 0.000 0.480 202 K N 1.042 121.346 120.400 -0.159 0.000 2.476 202 K HA 0.288 4.609 4.320 0.001 0.000 0.196 202 K C 1.371 177.899 176.600 -0.120 0.000 1.025 202 K CA 0.494 56.679 56.287 -0.171 0.000 1.138 202 K CB -0.580 31.714 32.500 -0.343 0.000 0.860 202 K HN 0.609 nan 8.250 nan 0.000 0.515 203 G N 1.526 110.271 108.800 -0.092 0.000 2.168 203 G HA2 -0.284 3.676 3.960 0.001 0.000 0.263 203 G HA3 -0.284 3.676 3.960 0.001 0.000 0.263 203 G C 0.125 174.986 174.900 -0.065 0.000 0.977 203 G CA 0.099 45.161 45.100 -0.063 0.000 0.659 203 G HN 0.260 nan 8.290 nan 0.000 0.533 204 I N 0.458 120.970 120.570 -0.096 0.000 2.581 204 I HA 0.435 4.606 4.170 0.001 0.000 0.288 204 I C 0.898 176.974 176.117 -0.068 0.000 1.047 204 I CA -0.535 60.715 61.300 -0.084 0.000 1.374 204 I CB 1.691 39.617 38.000 -0.124 0.000 1.423 204 I HN -0.060 nan 8.210 nan 0.000 0.549 205 V N 6.505 126.389 119.914 -0.049 0.000 2.465 205 V HA 0.316 4.437 4.120 0.001 0.000 0.279 205 V C -0.055 176.014 176.094 -0.043 0.000 1.045 205 V CA -0.681 61.590 62.300 -0.047 0.000 0.938 205 V CB 1.489 33.285 31.823 -0.045 0.000 0.986 205 V HN 0.381 nan 8.190 nan 0.000 0.467 206 V N 4.054 123.940 119.914 -0.046 0.000 2.427 206 V HA 0.437 4.558 4.120 0.001 0.000 0.286 206 V C 0.296 176.370 176.094 -0.033 0.000 1.034 206 V CA -0.252 62.024 62.300 -0.040 0.000 0.893 206 V CB 1.773 33.565 31.823 -0.051 0.000 0.982 206 V HN 0.951 nan 8.190 nan 0.000 0.452 207 T N 4.290 118.839 114.554 -0.008 0.000 2.791 207 T HA 0.588 4.939 4.350 0.001 0.000 0.288 207 T C 0.096 174.807 174.700 0.017 0.000 0.999 207 T CA -0.243 61.870 62.100 0.022 0.000 0.952 207 T CB 1.381 70.296 68.868 0.078 0.000 0.938 207 T HN 0.893 nan 8.240 nan 0.000 0.444 208 A N 4.006 126.819 122.820 -0.013 0.000 2.354 208 A HA 0.597 4.917 4.320 0.001 0.000 0.281 208 A C -0.320 177.298 177.584 0.057 0.000 1.174 208 A CA -0.455 51.552 52.037 -0.050 0.000 0.828 208 A CB -0.356 18.595 19.000 -0.083 0.000 1.099 208 A HN 0.821 nan 8.150 nan 0.000 0.516 209 Y N 0.570 120.894 120.300 0.041 0.000 2.534 209 Y HA 0.607 5.157 4.550 0.001 0.000 0.329 209 Y C 0.572 176.558 175.900 0.143 0.000 1.154 209 Y CA -1.434 56.724 58.100 0.096 0.000 1.192 209 Y CB 0.690 39.218 38.460 0.113 0.000 1.275 209 Y HN 0.759 nan 8.280 nan 0.000 0.491 210 S N 1.376 117.405 115.700 0.547 0.000 3.682 210 S HA -0.133 4.338 4.470 0.001 0.000 0.354 210 S C -1.536 173.263 174.600 0.331 0.000 1.034 210 S CA 0.643 59.114 58.200 0.452 0.000 1.084 210 S CB -1.263 62.286 63.200 0.583 0.000 0.903 210 S HN 0.876 nan 8.310 nan 0.000 0.470 211 P HA -0.090 nan 4.420 nan 0.000 0.218 211 P C 0.934 178.348 177.300 0.190 0.000 1.148 211 P CA 1.074 64.296 63.100 0.204 0.000 0.822 211 P CB -0.082 31.704 31.700 0.143 0.000 0.784 212 L N -1.790 119.522 121.223 0.147 0.000 2.685 212 L HA 0.377 4.718 4.340 0.001 0.000 0.233 212 L C 1.536 178.444 176.870 0.063 0.000 1.173 212 L CA 0.418 55.311 54.840 0.088 0.000 0.961 212 L CB -0.829 41.273 42.059 0.072 0.000 1.217 212 L HN 0.088 nan 8.230 nan 0.000 0.478 213 G N -0.176 108.672 108.800 0.080 0.000 2.179 213 G HA2 -0.361 3.600 3.960 0.001 0.000 0.260 213 G HA3 -0.361 3.600 3.960 0.001 0.000 0.260 213 G C 0.507 175.482 174.900 0.125 0.000 0.977 213 G CA 0.358 45.481 45.100 0.039 0.000 0.641 213 G HN 0.427 nan 8.290 nan 0.000 0.533 214 S N -0.446 115.327 115.700 0.122 0.000 3.527 214 S HA -0.100 4.371 4.470 0.001 0.000 0.409 214 S C -0.187 174.408 174.600 -0.009 0.000 0.900 214 S CA 1.162 59.402 58.200 0.065 0.000 1.320 214 S CB -0.589 62.718 63.200 0.177 0.000 0.915 214 S HN 0.491 nan 8.310 nan 0.000 0.575 215 P HA -0.109 nan 4.420 nan 0.000 0.216 215 P C 0.954 178.185 177.300 -0.115 0.000 1.150 215 P CA 1.644 64.725 63.100 -0.033 0.000 0.837 215 P CB -0.046 31.636 31.700 -0.029 0.000 0.786 216 D N -0.692 119.589 120.400 -0.199 0.000 2.336 216 D HA -0.069 4.571 4.640 0.001 0.000 0.229 216 D C 0.472 176.502 176.300 -0.450 0.000 1.061 216 D CA -0.075 53.751 54.000 -0.289 0.000 0.875 216 D CB -0.972 39.642 40.800 -0.309 0.000 0.904 216 D HN 0.259 nan 8.370 nan 0.000 0.525 217 R N 0.497 120.692 120.500 -0.508 0.000 2.585 217 R HA 0.117 4.458 4.340 0.001 0.000 0.275 217 R C -1.781 174.032 176.300 -0.813 0.000 1.018 217 R CA -0.902 54.694 56.100 -0.840 0.000 1.072 217 R CB -0.222 29.573 30.300 -0.843 0.000 0.953 217 R HN -0.149 nan 8.270 nan 0.000 0.419 218 P HA -0.171 nan 4.420 nan 0.000 0.217 218 P C 0.263 177.445 177.300 -0.197 0.000 1.148 218 P CA 1.483 64.344 63.100 -0.399 0.000 0.834 218 P CB -0.069 31.510 31.700 -0.201 0.000 0.783 219 W N -1.777 119.571 121.300 0.079 0.000 3.278 219 W HA 0.638 5.300 4.660 0.002 0.000 0.308 219 W C 0.308 176.882 176.519 0.090 0.000 1.253 219 W CA -0.538 56.854 57.345 0.078 0.000 1.759 219 W CB -1.314 28.198 29.460 0.086 0.000 1.093 219 W HN -0.171 nan 8.180 nan 0.000 0.648 220 A N 2.275 125.079 122.820 -0.027 0.000 2.555 220 A HA 0.249 4.570 4.320 0.001 0.000 0.233 220 A C 0.165 177.831 177.584 0.137 0.000 1.060 220 A CA 0.280 52.383 52.037 0.109 0.000 0.759 220 A CB 0.138 19.140 19.000 0.003 0.000 0.995 220 A HN 0.359 nan 8.150 nan 0.000 0.506 221 K N 1.970 122.473 120.400 0.173 0.000 2.259 221 K HA 0.449 4.769 4.320 0.001 0.000 0.252 221 K C -2.254 174.404 176.600 0.096 0.000 0.936 221 K CA -1.975 54.390 56.287 0.130 0.000 0.810 221 K CB 1.986 34.578 32.500 0.153 0.000 1.143 221 K HN 0.468 nan 8.250 nan 0.000 0.427 222 P HA 0.047 nan 4.420 nan 0.000 0.258 222 P C -0.688 176.627 177.300 0.025 0.000 1.559 222 P CA 0.481 63.603 63.100 0.036 0.000 0.855 222 P CB 0.264 31.977 31.700 0.023 0.000 1.594 223 E N -1.058 119.164 120.200 0.037 0.000 2.571 223 E HA 0.069 4.419 4.350 0.001 0.000 0.222 223 E C 0.124 176.716 176.600 -0.013 0.000 0.904 223 E CA -0.231 56.175 56.400 0.010 0.000 1.157 223 E CB 0.280 29.994 29.700 0.022 0.000 1.158 223 E HN 0.278 nan 8.360 nan 0.000 0.540 224 D N 2.495 122.913 120.400 0.029 0.000 2.354 224 D HA 0.129 4.770 4.640 0.001 0.000 0.247 224 D C -1.896 174.303 176.300 -0.167 0.000 1.138 224 D CA -1.252 52.733 54.000 -0.023 0.000 0.958 224 D CB 0.218 41.175 40.800 0.262 0.000 1.144 224 D HN -0.040 nan 8.370 nan 0.000 0.458 225 P HA 0.061 nan 4.420 nan 0.000 0.272 225 P C -0.683 176.530 177.300 -0.144 0.000 1.230 225 P CA -0.334 62.522 63.100 -0.407 0.000 0.788 225 P CB 0.768 31.992 31.700 -0.794 0.000 0.949 226 S N 1.123 116.820 115.700 -0.006 0.000 2.774 226 S HA 0.254 4.725 4.470 0.001 0.000 0.297 226 S C 1.182 175.830 174.600 0.079 0.000 1.143 226 S CA -0.732 57.511 58.200 0.071 0.000 1.090 226 S CB -0.089 63.132 63.200 0.034 0.000 1.019 226 S HN 0.358 nan 8.310 nan 0.000 0.482 227 L N 4.430 125.696 121.223 0.072 0.000 2.079 227 L HA -0.116 4.225 4.340 0.001 0.000 0.210 227 L C 1.985 178.840 176.870 -0.026 0.000 1.081 227 L CA 1.418 56.222 54.840 -0.061 0.000 0.752 227 L CB -0.252 41.689 42.059 -0.196 0.000 0.896 227 L HN 0.686 nan 8.230 nan 0.000 0.433 228 L N -0.786 120.438 121.223 0.001 0.000 2.275 228 L HA -0.135 4.205 4.340 0.001 0.000 0.215 228 L C 1.574 178.446 176.870 0.002 0.000 1.119 228 L CA 0.803 55.645 54.840 0.004 0.000 0.790 228 L CB -0.165 41.901 42.059 0.010 0.000 0.919 228 L HN 0.281 nan 8.230 nan 0.000 0.443 229 E N -0.749 119.453 120.200 0.002 0.000 2.569 229 E HA 0.065 4.416 4.350 0.001 0.000 0.205 229 E C -0.344 176.249 176.600 -0.011 0.000 1.006 229 E CA -0.017 56.380 56.400 -0.005 0.000 0.985 229 E CB 0.233 29.930 29.700 -0.006 0.000 1.060 229 E HN 0.190 nan 8.360 nan 0.000 0.460 230 D N 2.541 122.936 120.400 -0.008 0.000 2.339 230 D HA 0.059 4.700 4.640 0.001 0.000 0.241 230 D C -1.318 174.962 176.300 -0.034 0.000 1.183 230 D CA -2.163 51.824 54.000 -0.022 0.000 0.859 230 D CB 1.720 42.519 40.800 -0.002 0.000 1.067 230 D HN -0.114 nan 8.370 nan 0.000 0.484 231 P HA -0.205 nan 4.420 nan 0.000 0.217 231 P C 1.016 178.298 177.300 -0.029 0.000 1.151 231 P CA 1.107 64.186 63.100 -0.035 0.000 0.849 231 P CB 0.372 32.047 31.700 -0.042 0.000 0.787 232 R N -0.436 120.030 120.500 -0.056 0.000 2.120 232 R HA -0.025 4.315 4.340 0.001 0.000 0.234 232 R C 2.510 178.843 176.300 0.055 0.000 1.123 232 R CA 1.185 57.270 56.100 -0.025 0.000 0.975 232 R CB -0.804 29.404 30.300 -0.155 0.000 0.866 232 R HN 0.307 nan 8.270 nan 0.000 0.446 233 I N 0.269 120.862 120.570 0.038 0.000 3.228 233 I HA -0.083 4.088 4.170 0.001 0.000 0.279 233 I C 1.755 177.898 176.117 0.043 0.000 1.221 233 I CA 0.615 61.957 61.300 0.070 0.000 1.458 233 I CB -0.087 37.942 38.000 0.049 0.000 1.105 233 I HN 0.022 nan 8.210 nan 0.000 0.445 234 K N 1.526 121.937 120.400 0.019 0.000 2.148 234 K HA -0.050 4.270 4.320 0.001 0.000 0.204 234 K C 2.303 178.909 176.600 0.011 0.000 1.050 234 K CA 1.328 57.621 56.287 0.011 0.000 0.942 234 K CB -0.161 32.338 32.500 -0.002 0.000 0.724 234 K HN 0.288 nan 8.250 nan 0.000 0.446 235 A N 1.969 124.798 122.820 0.014 0.000 1.865 235 A HA -0.179 4.142 4.320 0.001 0.000 0.217 235 A C 2.163 179.750 177.584 0.006 0.000 1.191 235 A CA 1.449 53.491 52.037 0.008 0.000 0.623 235 A CB -0.628 18.383 19.000 0.019 0.000 0.826 235 A HN 0.177 nan 8.150 nan 0.000 0.444 236 I N -0.444 120.148 120.570 0.038 0.000 2.315 236 I HA -0.221 3.950 4.170 0.001 0.000 0.248 236 I C 2.886 179.056 176.117 0.087 0.000 1.117 236 I CA 0.905 62.239 61.300 0.056 0.000 1.404 236 I CB -0.312 37.761 38.000 0.122 0.000 1.071 236 I HN 0.359 nan 8.210 nan 0.000 0.419 237 A N 0.832 123.703 122.820 0.085 0.000 2.019 237 A HA -0.121 4.200 4.320 0.001 0.000 0.219 237 A C 2.534 180.121 177.584 0.006 0.000 1.164 237 A CA 1.626 53.707 52.037 0.074 0.000 0.644 237 A CB -0.614 18.408 19.000 0.036 0.000 0.805 237 A HN 0.428 nan 8.150 nan 0.000 0.449 238 A N 0.465 123.271 122.820 -0.022 0.000 1.865 238 A HA -0.199 4.122 4.320 0.001 0.000 0.217 238 A C 2.048 179.577 177.584 -0.091 0.000 1.191 238 A CA 1.866 53.874 52.037 -0.048 0.000 0.623 238 A CB -0.519 18.456 19.000 -0.041 0.000 0.826 238 A HN 0.537 nan 8.150 nan 0.000 0.444 239 K N -1.070 119.231 120.400 -0.165 0.000 2.281 239 K HA -0.138 4.182 4.320 0.001 0.000 0.203 239 K C 1.392 177.794 176.600 -0.330 0.000 1.046 239 K CA 1.419 57.542 56.287 -0.273 0.000 0.938 239 K CB -0.192 32.062 32.500 -0.411 0.000 0.737 239 K HN 0.647 nan 8.250 nan 0.000 0.458 240 H N -0.700 118.337 119.070 -0.055 0.000 2.705 240 H HA 0.118 4.674 4.556 -0.000 0.000 0.269 240 H C 0.351 175.558 175.328 -0.203 0.000 0.998 240 H CA -0.033 55.938 56.048 -0.127 0.000 1.193 240 H CB 0.435 30.070 29.762 -0.211 0.000 1.485 240 H HN 0.203 nan 8.280 nan 0.000 0.521 241 N N 1.343 120.009 118.700 -0.056 0.000 2.725 241 N HA -0.158 4.583 4.740 0.001 0.000 0.249 241 N C -0.426 175.010 175.510 -0.123 0.000 1.103 241 N CA 0.573 53.578 53.050 -0.076 0.000 0.707 241 N CB -0.258 38.192 38.487 -0.061 0.000 1.043 241 N HN 0.281 nan 8.380 nan 0.000 0.553 242 K N -0.031 120.267 120.400 -0.170 0.000 2.288 242 K HA 0.435 4.755 4.320 0.001 0.000 0.234 242 K C 0.828 177.367 176.600 -0.100 0.000 1.037 242 K CA -0.219 55.930 56.287 -0.230 0.000 0.914 242 K CB 0.722 32.901 32.500 -0.534 0.000 1.197 242 K HN 0.244 nan 8.250 nan 0.000 0.471 243 T N -2.659 111.856 114.554 -0.064 0.000 2.847 243 T HA 0.105 4.456 4.350 0.001 0.000 0.279 243 T C 1.490 176.195 174.700 0.008 0.000 0.984 243 T CA -0.133 61.957 62.100 -0.017 0.000 0.988 243 T CB 0.602 69.470 68.868 -0.001 0.000 1.040 243 T HN 0.619 nan 8.240 nan 0.000 0.528 244 T N -0.964 113.601 114.554 0.018 0.000 2.788 244 T HA -0.058 4.292 4.350 0.001 0.000 0.268 244 T C 2.358 177.085 174.700 0.045 0.000 1.044 244 T CA 0.923 63.042 62.100 0.032 0.000 1.139 244 T CB -1.049 67.832 68.868 0.020 0.000 0.867 244 T HN 0.825 nan 8.240 nan 0.000 0.454 245 A N 1.834 124.678 122.820 0.041 0.000 1.940 245 A HA -0.178 4.143 4.320 0.001 0.000 0.219 245 A C 2.459 180.087 177.584 0.073 0.000 1.176 245 A CA 1.758 53.828 52.037 0.056 0.000 0.631 245 A CB -0.814 18.216 19.000 0.052 0.000 0.814 245 A HN 0.675 nan 8.150 nan 0.000 0.446 246 Q N -0.805 119.037 119.800 0.070 0.000 2.123 246 Q HA -0.051 4.290 4.340 0.001 0.000 0.199 246 Q C 1.990 178.106 176.000 0.193 0.000 0.966 246 Q CA 1.408 57.273 55.803 0.103 0.000 0.845 246 Q CB -0.214 28.551 28.738 0.044 0.000 0.907 246 Q HN 0.484 nan 8.270 nan 0.000 0.439 247 V N 0.868 120.889 119.914 0.178 0.000 2.809 247 V HA -0.157 3.963 4.120 0.001 0.000 0.256 247 V C 1.857 178.036 176.094 0.142 0.000 1.080 247 V CA 1.148 63.578 62.300 0.218 0.000 1.102 247 V CB -0.198 31.729 31.823 0.173 0.000 0.705 247 V HN 0.320 nan 8.190 nan 0.000 0.475 248 L N -1.057 120.235 121.223 0.115 0.000 2.492 248 L HA 0.088 4.429 4.340 0.001 0.000 0.223 248 L C 1.939 178.900 176.870 0.151 0.000 1.132 248 L CA 1.001 55.917 54.840 0.127 0.000 0.850 248 L CB -0.045 42.067 42.059 0.088 0.000 0.966 248 L HN 0.283 nan 8.230 nan 0.000 0.454 249 I N -1.585 119.045 120.570 0.099 0.000 2.927 249 I HA -0.068 4.103 4.170 0.001 0.000 0.268 249 I C 2.512 178.603 176.117 -0.042 0.000 1.153 249 I CA 0.072 61.392 61.300 0.034 0.000 1.459 249 I CB 0.063 38.068 38.000 0.008 0.000 1.149 249 I HN 0.080 nan 8.210 nan 0.000 0.443 250 R N 1.370 121.840 120.500 -0.050 0.000 2.081 250 R HA -0.217 4.124 4.340 0.001 0.000 0.235 250 R C 2.163 178.400 176.300 -0.105 0.000 1.131 250 R CA 1.702 57.676 56.100 -0.210 0.000 0.960 250 R CB -0.987 29.076 30.300 -0.396 0.000 0.856 250 R HN 0.197 nan 8.270 nan 0.000 0.436 251 F N 2.316 122.182 119.950 -0.140 0.000 2.039 251 F HA -0.219 4.309 4.527 0.001 0.000 0.296 251 F C -0.944 174.795 175.800 -0.102 0.000 1.119 251 F CA 2.135 60.073 58.000 -0.103 0.000 1.211 251 F CB -1.358 37.613 39.000 -0.048 0.000 0.956 251 F HN 0.151 nan 8.300 nan 0.000 0.496 252 P HA -0.179 nan 4.420 nan 0.000 0.219 252 P C 2.140 179.286 177.300 -0.257 0.000 1.150 252 P CA 1.897 64.769 63.100 -0.381 0.000 0.814 252 P CB -0.321 31.245 31.700 -0.223 0.000 0.787 253 M N -0.351 119.127 119.600 -0.203 0.000 2.080 253 M HA -0.200 4.281 4.480 0.001 0.000 0.260 253 M C 2.406 178.596 176.300 -0.184 0.000 1.068 253 M CA 2.013 57.198 55.300 -0.191 0.000 1.109 253 M CB -0.858 31.594 32.600 -0.247 0.000 1.342 253 M HN -0.019 nan 8.290 nan 0.000 0.405 254 Q N -0.470 119.212 119.800 -0.197 0.000 2.364 254 Q HA -0.085 4.256 4.340 0.001 0.000 0.207 254 Q C 1.427 177.333 176.000 -0.157 0.000 0.970 254 Q CA 0.745 56.450 55.803 -0.164 0.000 0.888 254 Q CB 0.024 28.675 28.738 -0.145 0.000 0.951 254 Q HN 0.503 nan 8.270 nan 0.000 0.469 255 R N 0.419 120.791 120.500 -0.212 0.000 2.334 255 R HA 0.103 4.444 4.340 0.001 0.000 0.220 255 R C -0.061 176.143 176.300 -0.161 0.000 0.917 255 R CA -0.052 55.923 56.100 -0.208 0.000 1.073 255 R CB 0.284 30.392 30.300 -0.321 0.000 1.056 255 R HN 0.199 nan 8.270 nan 0.000 0.506 256 N N 0.837 119.452 118.700 -0.142 0.000 2.815 256 N HA -0.142 4.599 4.740 0.001 0.000 0.248 256 N C -0.954 174.493 175.510 -0.105 0.000 1.110 256 N CA 0.759 53.744 53.050 -0.109 0.000 0.699 256 N CB -1.169 37.265 38.487 -0.087 0.000 1.040 256 N HN 0.203 nan 8.380 nan 0.000 0.555 257 L N -0.354 120.796 121.223 -0.123 0.000 2.322 257 L HA 0.659 5.000 4.340 0.001 0.000 0.269 257 L C 0.849 177.675 176.870 -0.073 0.000 1.012 257 L CA -1.114 53.665 54.840 -0.102 0.000 0.815 257 L CB 1.546 43.526 42.059 -0.133 0.000 1.295 257 L HN -0.287 nan 8.230 nan 0.000 0.438 258 V N 1.879 121.771 119.914 -0.038 0.000 2.607 258 V HA 0.325 4.446 4.120 0.001 0.000 0.289 258 V C 0.112 176.211 176.094 0.008 0.000 1.053 258 V CA -0.451 61.853 62.300 0.006 0.000 0.996 258 V CB 1.762 33.618 31.823 0.055 0.000 0.995 258 V HN 0.441 nan 8.190 nan 0.000 0.476 259 V N 5.522 125.443 119.914 0.012 0.000 2.628 259 V HA 0.545 4.666 4.120 0.001 0.000 0.306 259 V C -0.146 175.970 176.094 0.038 0.000 1.045 259 V CA -0.529 61.782 62.300 0.019 0.000 0.905 259 V CB 1.777 33.598 31.823 -0.004 0.000 0.997 259 V HN 0.801 nan 8.190 nan 0.000 0.436 260 I N 1.466 122.078 120.570 0.070 0.000 2.862 260 I HA 0.462 4.633 4.170 0.001 0.000 0.285 260 I C -2.594 173.598 176.117 0.124 0.000 1.339 260 I CA -1.798 59.542 61.300 0.067 0.000 1.002 260 I CB 1.317 39.338 38.000 0.035 0.000 1.618 260 I HN 0.376 nan 8.210 nan 0.000 0.593 261 P HA 0.079 nan 4.420 nan 0.000 0.271 261 P C -0.710 176.659 177.300 0.115 0.000 1.216 261 P CA -0.030 63.152 63.100 0.137 0.000 0.776 261 P CB 1.479 33.267 31.700 0.146 0.000 0.881 262 K N 1.589 122.036 120.400 0.078 0.000 2.123 262 K HA 0.561 4.882 4.320 0.001 0.000 0.259 262 K C -0.956 175.641 176.600 -0.005 0.000 0.960 262 K CA -0.518 55.784 56.287 0.024 0.000 0.872 262 K CB 1.120 33.612 32.500 -0.013 0.000 1.079 262 K HN 0.534 nan 8.250 nan 0.000 0.440 263 S N 1.623 117.301 115.700 -0.037 0.000 2.669 263 S HA 0.170 4.641 4.470 0.001 0.000 0.304 263 S C -0.523 174.036 174.600 -0.069 0.000 1.021 263 S CA -0.293 57.879 58.200 -0.047 0.000 0.854 263 S CB 0.521 63.711 63.200 -0.015 0.000 1.048 263 S HN 0.448 nan 8.310 nan 0.000 0.452 264 V N 1.023 120.897 119.914 -0.068 0.000 3.427 264 V HA 0.471 4.592 4.120 0.001 0.000 0.305 264 V C 0.345 176.406 176.094 -0.055 0.000 1.412 264 V CA 0.183 62.443 62.300 -0.067 0.000 1.086 264 V CB 0.181 31.964 31.823 -0.066 0.000 0.964 264 V HN 0.723 nan 8.190 nan 0.000 0.439 265 T N 3.295 117.822 114.554 -0.046 0.000 2.728 265 T HA 0.371 4.721 4.350 0.001 0.000 0.296 265 T C -1.736 172.948 174.700 -0.027 0.000 0.940 265 T CA -0.727 61.354 62.100 -0.032 0.000 1.013 265 T CB 1.585 70.440 68.868 -0.022 0.000 0.912 265 T HN 0.182 nan 8.240 nan 0.000 0.484 266 P HA -0.150 nan 4.420 nan 0.000 0.216 266 P C 1.312 178.612 177.300 -0.000 0.000 1.157 266 P CA 1.090 64.176 63.100 -0.023 0.000 0.880 266 P CB 0.252 31.941 31.700 -0.019 0.000 0.791 267 E N -0.749 119.455 120.200 0.006 0.000 2.085 267 E HA -0.173 4.177 4.350 0.001 0.000 0.194 267 E C 2.118 178.742 176.600 0.040 0.000 0.994 267 E CA 1.251 57.664 56.400 0.022 0.000 0.801 267 E CB -0.554 29.155 29.700 0.015 0.000 0.743 267 E HN 0.221 nan 8.360 nan 0.000 0.453 268 R N -0.055 120.464 120.500 0.032 0.000 2.073 268 R HA 0.046 4.387 4.340 0.001 0.000 0.229 268 R C 2.430 178.783 176.300 0.088 0.000 1.120 268 R CA 0.984 57.115 56.100 0.051 0.000 0.967 268 R CB -0.359 29.959 30.300 0.030 0.000 0.862 268 R HN 0.188 nan 8.270 nan 0.000 0.436 269 I N 0.814 121.416 120.570 0.053 0.000 2.248 269 I HA -0.322 3.848 4.170 0.001 0.000 0.248 269 I C 2.513 178.767 176.117 0.230 0.000 1.107 269 I CA 1.423 62.756 61.300 0.055 0.000 1.373 269 I CB -0.286 37.648 38.000 -0.110 0.000 1.055 269 I HN 0.222 nan 8.210 nan 0.000 0.418 270 A N 0.044 122.966 122.820 0.170 0.000 1.874 270 A HA -0.219 4.102 4.320 0.001 0.000 0.214 270 A C 2.323 180.057 177.584 0.250 0.000 1.189 270 A CA 1.498 53.668 52.037 0.222 0.000 0.615 270 A CB -0.592 18.489 19.000 0.135 0.000 0.830 270 A HN 0.476 nan 8.150 nan 0.000 0.443 271 E N 0.280 120.582 120.200 0.170 0.000 2.085 271 E HA -0.263 4.088 4.350 0.001 0.000 0.194 271 E C 1.316 178.018 176.600 0.170 0.000 0.994 271 E CA 1.583 58.067 56.400 0.139 0.000 0.801 271 E CB -0.200 29.553 29.700 0.088 0.000 0.743 271 E HN 0.534 nan 8.360 nan 0.000 0.453 272 N N -0.299 118.532 118.700 0.219 0.000 2.453 272 N HA -0.119 4.622 4.740 0.001 0.000 0.183 272 N C 1.218 176.875 175.510 0.245 0.000 1.041 272 N CA 0.635 53.822 53.050 0.228 0.000 0.900 272 N CB -0.281 38.371 38.487 0.275 0.000 0.961 272 N HN 0.235 nan 8.380 nan 0.000 0.443 273 F N 1.705 121.744 119.950 0.148 0.000 2.473 273 F HA 0.114 4.640 4.527 -0.001 0.000 0.294 273 F C 0.541 176.436 175.800 0.159 0.000 1.103 273 F CA 0.417 58.467 58.000 0.083 0.000 1.442 273 F CB 0.271 39.341 39.000 0.116 0.000 1.097 273 F HN -0.245 nan 8.300 nan 0.000 0.547 274 K N 1.930 122.434 120.400 0.174 0.000 2.278 274 K HA 0.167 4.487 4.320 0.001 0.000 0.237 274 K C 0.361 177.004 176.600 0.070 0.000 1.229 274 K CA 0.300 56.661 56.287 0.123 0.000 1.155 274 K CB -0.203 32.375 32.500 0.130 0.000 1.590 274 K HN 0.238 nan 8.250 nan 0.000 0.290 275 V N -2.468 117.403 119.914 -0.072 0.000 3.172 275 V HA 0.290 4.411 4.120 0.001 0.000 0.343 275 V C 0.127 175.971 176.094 -0.416 0.000 1.429 275 V CA -0.280 61.956 62.300 -0.105 0.000 1.149 275 V CB -0.783 30.890 31.823 -0.249 0.000 1.106 275 V HN 0.241 nan 8.190 nan 0.000 0.526 276 F N 1.870 121.769 119.950 -0.084 0.000 2.661 276 F HA 0.428 4.955 4.527 -0.001 0.000 0.306 276 F C 1.025 176.797 175.800 -0.048 0.000 1.094 276 F CA -0.157 57.764 58.000 -0.131 0.000 1.254 276 F CB 0.791 39.676 39.000 -0.191 0.000 1.040 276 F HN 0.383 nan 8.300 nan 0.000 0.562 277 D N 0.476 120.996 120.400 0.200 0.000 3.010 277 D HA 0.232 4.873 4.640 0.001 0.000 0.347 277 D C -0.301 176.180 176.300 0.301 0.000 1.340 277 D CA -0.164 53.952 54.000 0.194 0.000 0.858 277 D CB -0.249 40.649 40.800 0.162 0.000 1.111 277 D HN 0.206 nan 8.370 nan 0.000 0.482 278 F N -1.879 118.043 119.950 -0.046 0.000 2.890 278 F HA 0.510 5.041 4.527 0.007 0.000 0.326 278 F C -2.318 173.414 175.800 -0.113 0.000 1.143 278 F CA -0.912 57.047 58.000 -0.068 0.000 0.906 278 F CB 0.977 39.925 39.000 -0.086 0.000 1.303 278 F HN -0.205 nan 8.300 nan 0.000 0.447 279 E N 2.778 122.841 120.200 -0.230 0.000 2.263 279 E HA 0.437 4.788 4.350 0.001 0.000 0.268 279 E C -1.343 175.104 176.600 -0.255 0.000 0.884 279 E CA -0.830 55.359 56.400 -0.352 0.000 0.766 279 E CB 2.898 32.520 29.700 -0.130 0.000 1.196 279 E HN 0.682 nan 8.360 nan 0.000 0.416 280 L N 2.329 123.348 121.223 -0.341 0.000 2.416 280 L HA 0.114 4.455 4.340 0.001 0.000 0.272 280 L C 1.125 178.003 176.870 0.013 0.000 1.161 280 L CA -0.094 54.676 54.840 -0.116 0.000 0.845 280 L CB 0.401 42.414 42.059 -0.077 0.000 1.119 280 L HN 0.571 nan 8.230 nan 0.000 0.464 281 S N 0.747 116.519 115.700 0.120 0.000 2.608 281 S HA 0.066 4.537 4.470 0.001 0.000 0.261 281 S C 1.269 175.894 174.600 0.042 0.000 1.314 281 S CA -0.224 58.022 58.200 0.077 0.000 0.992 281 S CB 1.294 64.549 63.200 0.092 0.000 0.935 281 S HN 0.732 nan 8.310 nan 0.000 0.564 282 S N 0.169 115.883 115.700 0.025 0.000 2.370 282 S HA -0.246 4.225 4.470 0.001 0.000 0.226 282 S C 1.838 176.446 174.600 0.013 0.000 1.033 282 S CA 1.298 59.506 58.200 0.014 0.000 1.011 282 S CB -0.843 62.361 63.200 0.008 0.000 0.852 282 S HN 0.803 nan 8.310 nan 0.000 0.457 283 Q N 0.733 120.542 119.800 0.015 0.000 2.172 283 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 283 Q C 1.314 177.311 176.000 -0.004 0.000 0.964 283 Q CA 1.337 57.142 55.803 0.004 0.000 0.855 283 Q CB -0.152 28.589 28.738 0.007 0.000 0.918 283 Q HN 0.520 nan 8.270 nan 0.000 0.444 284 D N 0.063 120.478 120.400 0.024 0.000 2.117 284 D HA -0.175 4.465 4.640 0.001 0.000 0.197 284 D C 1.839 178.123 176.300 -0.027 0.000 0.987 284 D CA 1.057 55.071 54.000 0.023 0.000 0.829 284 D CB -0.024 40.848 40.800 0.121 0.000 0.961 284 D HN 0.253 nan 8.370 nan 0.000 0.460 285 M N 0.382 119.997 119.600 0.025 0.000 2.117 285 M HA -0.095 4.385 4.480 0.001 0.000 0.262 285 M C 2.177 178.503 176.300 0.042 0.000 1.065 285 M CA 1.184 56.538 55.300 0.090 0.000 1.114 285 M CB -1.338 31.315 32.600 0.087 0.000 1.361 285 M HN -0.046 nan 8.290 nan 0.000 0.408 286 T N 0.123 114.670 114.554 -0.012 0.000 2.821 286 T HA -0.094 4.257 4.350 0.001 0.000 0.267 286 T C 1.892 176.516 174.700 -0.127 0.000 1.046 286 T CA 1.767 63.843 62.100 -0.040 0.000 1.139 286 T CB -0.201 68.651 68.868 -0.026 0.000 0.871 286 T HN 0.387 nan 8.240 nan 0.000 0.454 287 T N 2.152 116.594 114.554 -0.186 0.000 2.701 287 T HA 0.070 4.421 4.350 0.001 0.000 0.263 287 T C 1.923 176.152 174.700 -0.786 0.000 1.040 287 T CA 0.873 62.761 62.100 -0.353 0.000 1.147 287 T CB -0.377 68.357 68.868 -0.222 0.000 0.865 287 T HN 0.212 nan 8.240 nan 0.000 0.426 288 L N 0.605 121.428 121.223 -0.668 0.000 2.201 288 L HA 0.034 4.375 4.340 0.001 0.000 0.212 288 L C 2.293 178.841 176.870 -0.536 0.000 1.105 288 L CA 0.849 55.162 54.840 -0.878 0.000 0.775 288 L CB -0.556 40.838 42.059 -1.109 0.000 0.913 288 L HN 0.223 nan 8.230 nan 0.000 0.440 289 L N -0.640 120.462 121.223 -0.201 0.000 2.141 289 L HA -0.149 4.191 4.340 0.001 0.000 0.209 289 L C 2.699 179.561 176.870 -0.012 0.000 1.094 289 L CA 1.284 56.154 54.840 0.049 0.000 0.763 289 L CB -0.481 41.634 42.059 0.094 0.000 0.908 289 L HN 0.408 nan 8.230 nan 0.000 0.437 290 S N -1.430 114.186 115.700 -0.140 0.000 2.515 290 S HA -0.132 4.339 4.470 0.001 0.000 0.231 290 S C 1.593 176.294 174.600 0.169 0.000 0.987 290 S CA 0.305 58.495 58.200 -0.017 0.000 0.936 290 S CB -0.420 62.761 63.200 -0.031 0.000 0.766 290 S HN 0.349 nan 8.310 nan 0.000 0.528 291 Y N 2.842 123.200 120.300 0.098 0.000 2.619 291 Y HA 0.283 4.833 4.550 0.000 0.000 0.308 291 Y C 1.106 177.164 175.900 0.264 0.000 1.192 291 Y CA -1.425 56.778 58.100 0.171 0.000 1.319 291 Y CB -1.644 36.934 38.460 0.197 0.000 1.030 291 Y HN 0.465 nan 8.280 nan 0.000 0.517 292 N N 1.503 120.405 118.700 0.336 0.000 2.447 292 N HA -0.043 4.697 4.740 0.001 0.000 0.263 292 N C 0.671 176.326 175.510 0.240 0.000 1.226 292 N CA 0.213 53.442 53.050 0.299 0.000 0.906 292 N CB 0.505 39.109 38.487 0.195 0.000 1.060 292 N HN 0.322 nan 8.380 nan 0.000 0.468 293 R N 1.668 122.336 120.500 0.279 0.000 2.487 293 R HA 0.157 4.498 4.340 0.001 0.000 0.272 293 R C -0.228 176.215 176.300 0.239 0.000 0.928 293 R CA -0.363 55.854 56.100 0.195 0.000 1.077 293 R CB 0.239 30.612 30.300 0.123 0.000 1.265 293 R HN 0.662 nan 8.270 nan 0.000 0.537 294 N N 0.327 119.180 118.700 0.255 0.000 2.735 294 N HA -0.214 4.527 4.740 0.001 0.000 0.248 294 N C -1.269 174.397 175.510 0.260 0.000 1.083 294 N CA 0.975 54.143 53.050 0.196 0.000 0.703 294 N CB -1.184 37.389 38.487 0.143 0.000 1.005 294 N HN 0.311 nan 8.380 nan 0.000 0.550 295 W N 2.199 123.599 121.300 0.167 0.000 2.311 295 W HA 0.342 5.003 4.660 0.000 0.000 0.317 295 W C 0.283 176.952 176.519 0.250 0.000 1.065 295 W CA -0.685 56.772 57.345 0.187 0.000 1.364 295 W CB 0.432 30.004 29.460 0.187 0.000 1.233 295 W HN -0.049 nan 8.180 nan 0.000 0.409 296 R N 4.367 124.655 120.500 -0.354 0.000 2.349 296 R HA 0.331 4.672 4.340 0.001 0.000 0.299 296 R C 0.403 176.359 176.300 -0.574 0.000 1.027 296 R CA -0.539 55.335 56.100 -0.378 0.000 0.958 296 R CB 1.896 32.035 30.300 -0.269 0.000 1.047 296 R HN 0.459 nan 8.270 nan 0.000 0.468 297 V N 1.111 120.843 119.914 -0.303 0.000 2.795 297 V HA -0.010 4.111 4.120 0.001 0.000 0.243 297 V C 0.198 176.480 176.094 0.315 0.000 1.069 297 V CA 0.907 63.166 62.300 -0.069 0.000 1.089 297 V CB 0.696 32.541 31.823 0.036 0.000 0.756 297 V HN 0.786 nan 8.190 nan 0.000 0.471 298 C N 1.067 120.556 119.300 0.315 0.000 2.335 298 C HA 0.761 5.222 4.460 0.001 0.000 0.318 298 C C 1.033 176.242 174.990 0.366 0.000 1.150 298 C CA -0.369 58.897 59.018 0.415 0.000 1.466 298 C CB 0.065 28.191 27.740 0.643 0.000 2.024 298 C HN 0.461 nan 8.230 nan 0.000 0.429 299 A N 2.247 125.195 122.820 0.214 0.000 2.545 299 A HA 0.467 4.788 4.320 0.001 0.000 0.263 299 A C 0.652 178.486 177.584 0.417 0.000 1.202 299 A CA -0.139 52.141 52.037 0.405 0.000 0.959 299 A CB -0.117 19.007 19.000 0.206 0.000 1.124 299 A HN 1.027 nan 8.150 nan 0.000 0.543 300 L N -0.200 121.061 121.223 0.063 0.000 3.895 300 L HA -0.216 4.125 4.340 0.001 0.000 0.511 300 L C 0.893 177.727 176.870 -0.059 0.000 1.222 300 L CA 0.357 55.088 54.840 -0.182 0.000 0.739 300 L CB -1.572 40.122 42.059 -0.609 0.000 1.425 300 L HN 0.530 nan 8.230 nan 0.000 0.817 301 L N 0.107 121.240 121.223 -0.150 0.000 2.127 301 L HA -0.226 4.115 4.340 0.001 0.000 0.211 301 L C 2.193 178.962 176.870 -0.168 0.000 1.089 301 L CA 1.694 56.450 54.840 -0.140 0.000 0.757 301 L CB -0.421 41.546 42.059 -0.153 0.000 0.899 301 L HN 0.887 nan 8.230 nan 0.000 0.434 302 S N -1.974 113.614 115.700 -0.187 0.000 2.547 302 S HA -0.106 4.365 4.470 0.001 0.000 0.235 302 S C 1.260 175.763 174.600 -0.162 0.000 0.980 302 S CA 0.497 58.596 58.200 -0.169 0.000 0.941 302 S CB -0.662 62.432 63.200 -0.176 0.000 0.763 302 S HN 0.467 nan 8.310 nan 0.000 0.532 303 C N 2.582 121.794 119.300 -0.147 0.000 2.742 303 C HA 0.356 4.817 4.460 0.001 0.000 0.283 303 C C 2.325 177.193 174.990 -0.203 0.000 1.451 303 C CA -0.220 58.740 59.018 -0.097 0.000 1.785 303 C CB -1.477 26.238 27.740 -0.042 0.000 2.664 303 C HN 0.784 nan 8.230 nan 0.000 0.544 304 T N -1.281 113.002 114.554 -0.450 0.000 2.962 304 T HA -0.111 4.240 4.350 0.001 0.000 0.270 304 T C 1.361 175.875 174.700 -0.310 0.000 1.088 304 T CA 1.841 63.449 62.100 -0.819 0.000 1.127 304 T CB -0.299 68.290 68.868 -0.464 0.000 0.883 304 T HN 0.578 nan 8.240 nan 0.000 0.493 305 S N 0.099 115.717 115.700 -0.136 0.000 2.574 305 S HA 0.193 4.664 4.470 0.001 0.000 0.242 305 S C 0.220 174.825 174.600 0.007 0.000 0.982 305 S CA -0.884 57.295 58.200 -0.035 0.000 0.977 305 S CB -0.520 62.647 63.200 -0.056 0.000 0.814 305 S HN 0.660 nan 8.310 nan 0.000 0.464 306 H N 2.231 121.278 119.070 -0.038 0.000 2.548 306 H HA 0.321 4.878 4.556 0.001 0.000 0.331 306 H C 0.561 175.913 175.328 0.040 0.000 1.093 306 H CA 0.030 56.073 56.048 -0.008 0.000 1.367 306 H CB 1.192 30.953 29.762 -0.001 0.000 1.455 306 H HN 0.041 nan 8.280 nan 0.000 0.519 307 K N 2.414 122.671 120.400 -0.238 0.000 2.127 307 K HA -0.151 4.170 4.320 0.001 0.000 0.208 307 K C 0.655 177.330 176.600 0.125 0.000 1.047 307 K CA 1.821 58.070 56.287 -0.062 0.000 0.927 307 K CB 0.251 32.660 32.500 -0.152 0.000 0.716 307 K HN 0.546 nan 8.250 nan 0.000 0.450 308 D N -0.611 120.031 120.400 0.403 0.000 2.388 308 D HA -0.014 4.626 4.640 0.001 0.000 0.221 308 D C -0.604 175.739 176.300 0.071 0.000 1.133 308 D CA -0.310 53.815 54.000 0.208 0.000 0.831 308 D CB -0.243 40.647 40.800 0.149 0.000 0.962 308 D HN 0.140 nan 8.370 nan 0.000 0.502 309 Y N 3.446 123.748 120.300 0.004 0.000 2.721 309 Y HA -0.014 4.537 4.550 0.001 0.000 0.329 309 Y C -1.170 174.545 175.900 -0.308 0.000 1.211 309 Y CA -1.186 56.790 58.100 -0.206 0.000 1.512 309 Y CB 0.939 39.255 38.460 -0.239 0.000 1.249 309 Y HN -0.035 nan 8.280 nan 0.000 0.549 310 P HA -0.115 nan 4.420 nan 0.000 0.224 310 P C 0.298 177.215 177.300 -0.640 0.000 1.157 310 P CA 1.208 63.807 63.100 -0.836 0.000 0.799 310 P CB 0.109 31.271 31.700 -0.897 0.000 0.809 311 F N -0.861 118.695 119.950 -0.656 0.000 2.701 311 F HA 0.197 4.725 4.527 0.002 0.000 0.295 311 F C 1.879 177.734 175.800 0.090 0.000 1.165 311 F CA -0.277 57.598 58.000 -0.208 0.000 1.399 311 F CB -1.288 37.635 39.000 -0.128 0.000 0.996 311 F HN 0.016 nan 8.300 nan 0.000 0.513 312 H N -0.808 118.450 119.070 0.313 0.000 2.547 312 H HA 0.158 4.715 4.556 0.001 0.000 0.272 312 H C 1.149 176.587 175.328 0.183 0.000 0.971 312 H CA 0.358 56.569 56.048 0.272 0.000 1.245 312 H CB 0.342 30.245 29.762 0.234 0.000 1.440 312 H HN 0.129 nan 8.280 nan 0.000 0.540 313 E N 0.792 121.148 120.200 0.260 0.000 2.376 313 E HA -0.036 4.314 4.350 0.001 0.000 0.254 313 E C 1.278 178.005 176.600 0.211 0.000 1.213 313 E CA -0.042 56.470 56.400 0.186 0.000 0.945 313 E CB 1.077 30.844 29.700 0.111 0.000 1.057 313 E HN 0.390 nan 8.360 nan 0.000 0.479 314 E N 0.026 120.352 120.200 0.210 0.000 2.150 314 E HA -0.120 4.231 4.350 0.001 0.000 0.193 314 E C -0.028 176.808 176.600 0.393 0.000 0.985 314 E CA 0.913 57.476 56.400 0.272 0.000 0.814 314 E CB 0.123 30.000 29.700 0.295 0.000 0.752 314 E HN 0.330 nan 8.360 nan 0.000 0.466 315 F N 0.000 119.963 119.950 0.022 0.000 2.286 315 F HA 0.000 4.528 4.527 0.001 0.000 0.279 315 F CA 0.000 58.008 58.000 0.013 0.000 1.383 315 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574