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 2pdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRILLNNGA 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 LSDTSHKDYP 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 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 S N 0.529 116.234 115.700 0.008 0.000 2.461 2 S HA 0.142 4.632 4.470 0.032 0.000 0.228 2 S C 0.748 175.366 174.600 0.031 0.000 1.005 2 S CA 0.798 59.004 58.200 0.009 0.000 0.942 2 S CB -0.116 62.987 63.200 -0.161 0.000 0.776 2 S HN 0.722 nan 8.310 nan 0.000 0.514 3 R N -0.305 120.194 120.500 -0.002 0.000 2.771 3 R HA 0.658 5.017 4.340 0.032 0.000 0.274 3 R C -1.541 174.735 176.300 -0.040 0.000 0.987 3 R CA -0.723 55.359 56.100 -0.030 0.000 0.908 3 R CB 1.871 32.148 30.300 -0.040 0.000 1.213 3 R HN 0.283 nan 8.270 nan 0.000 0.468 4 I N 2.128 122.656 120.570 -0.069 0.000 2.530 4 I HA 0.285 4.474 4.170 0.032 0.000 0.297 4 I C -0.971 175.108 176.117 -0.063 0.000 1.011 4 I CA -1.294 59.969 61.300 -0.062 0.000 1.107 4 I CB 1.654 39.614 38.000 -0.066 0.000 1.285 4 I HN 0.468 nan 8.210 nan 0.000 0.436 5 L N 8.047 129.248 121.223 -0.037 0.000 2.319 5 L HA 0.424 4.783 4.340 0.032 0.000 0.280 5 L C -0.962 175.901 176.870 -0.012 0.000 1.099 5 L CA 0.286 55.115 54.840 -0.018 0.000 0.828 5 L CB 0.576 42.630 42.059 -0.009 0.000 1.150 5 L HN 0.511 nan 8.230 nan 0.000 0.442 6 L N 4.231 125.459 121.223 0.009 0.000 2.431 6 L HA 0.365 4.724 4.340 0.032 0.000 0.260 6 L C 1.391 178.285 176.870 0.039 0.000 1.098 6 L CA -0.312 54.545 54.840 0.029 0.000 0.800 6 L CB 0.815 42.914 42.059 0.067 0.000 1.210 6 L HN 0.798 nan 8.230 nan 0.000 0.465 7 N N -0.138 118.591 118.700 0.050 0.000 2.571 7 N HA -0.145 4.615 4.740 0.032 0.000 0.189 7 N C 0.615 176.168 175.510 0.072 0.000 1.154 7 N CA 0.456 53.539 53.050 0.055 0.000 0.907 7 N CB -0.158 38.366 38.487 0.062 0.000 0.977 7 N HN 0.680 nan 8.380 nan 0.000 0.449 8 N N -0.130 118.615 118.700 0.074 0.000 2.230 8 N HA 0.105 4.864 4.740 0.032 0.000 0.202 8 N C 1.108 176.650 175.510 0.053 0.000 1.119 8 N CA 0.541 53.635 53.050 0.073 0.000 0.851 8 N CB 0.308 38.833 38.487 0.063 0.000 0.990 8 N HN 0.341 nan 8.380 nan 0.000 0.497 9 G N -0.849 107.980 108.800 0.048 0.000 2.176 9 G HA2 -0.191 3.789 3.960 0.032 0.000 0.253 9 G HA3 -0.191 3.789 3.960 0.032 0.000 0.253 9 G C 0.227 175.153 174.900 0.043 0.000 0.979 9 G CA 0.200 45.322 45.100 0.036 0.000 0.641 9 G HN 0.819 nan 8.290 nan 0.000 0.530 10 A N -0.097 122.763 122.820 0.067 0.000 2.302 10 A HA 0.746 5.085 4.320 0.032 0.000 0.285 10 A C 0.314 177.954 177.584 0.093 0.000 1.105 10 A CA 0.019 52.118 52.037 0.104 0.000 0.816 10 A CB 0.605 19.706 19.000 0.169 0.000 1.067 10 A HN 0.369 nan 8.150 nan 0.000 0.489 11 K N 0.947 121.400 120.400 0.088 0.000 2.185 11 K HA 0.480 4.819 4.320 0.032 0.000 0.269 11 K C -0.732 175.814 176.600 -0.090 0.000 0.987 11 K CA -0.025 56.267 56.287 0.007 0.000 0.865 11 K CB 1.817 34.321 32.500 0.008 0.000 1.090 11 K HN 0.761 nan 8.250 nan 0.000 0.450 12 M N 4.695 124.107 119.600 -0.314 0.000 2.167 12 M HA 0.350 4.849 4.480 0.032 0.000 0.333 12 M C -2.501 173.532 176.300 -0.444 0.000 1.030 12 M CA -2.148 52.657 55.300 -0.826 0.000 0.963 12 M CB 1.452 33.504 32.600 -0.913 0.000 1.589 12 M HN 0.224 nan 8.290 nan 0.000 0.431 13 P HA 0.013 nan 4.420 nan 0.000 0.264 13 P C 0.548 177.891 177.300 0.071 0.000 1.193 13 P CA 0.156 63.240 63.100 -0.027 0.000 0.763 13 P CB 0.107 31.885 31.700 0.130 0.000 0.810 14 I N 1.010 121.632 120.570 0.086 0.000 3.001 14 I HA 0.045 4.234 4.170 0.032 0.000 0.268 14 I C 0.236 176.428 176.117 0.125 0.000 1.267 14 I CA 0.982 62.333 61.300 0.085 0.000 1.472 14 I CB -0.101 37.924 38.000 0.040 0.000 1.089 14 I HN 0.087 nan 8.210 nan 0.000 0.468 15 L N 2.221 123.560 121.223 0.193 0.000 2.325 15 L HA 0.852 5.211 4.340 0.032 0.000 0.281 15 L C -0.073 176.930 176.870 0.221 0.000 1.004 15 L CA -0.248 54.687 54.840 0.158 0.000 0.823 15 L CB 1.173 43.298 42.059 0.110 0.000 1.236 15 L HN 0.146 nan 8.230 nan 0.000 0.415 16 G N 3.701 112.529 108.800 0.047 0.000 2.658 16 G HA2 0.551 4.530 3.960 0.032 0.000 0.292 16 G HA3 0.551 4.530 3.960 0.032 0.000 0.292 16 G C -1.963 173.027 174.900 0.150 0.000 1.320 16 G CA -0.780 44.241 45.100 -0.131 0.000 0.933 16 G HN 0.592 nan 8.290 nan 0.000 0.476 17 L N 1.317 122.616 121.223 0.127 0.000 2.264 17 L HA 0.708 5.067 4.340 0.032 0.000 0.289 17 L C 0.790 177.665 176.870 0.007 0.000 1.044 17 L CA -0.253 54.595 54.840 0.014 0.000 0.807 17 L CB 0.883 42.791 42.059 -0.251 0.000 1.192 17 L HN 0.636 nan 8.230 nan 0.000 0.425 18 G N 1.969 110.790 108.800 0.036 0.000 2.503 18 G HA2 0.420 4.400 3.960 0.032 0.000 0.257 18 G HA3 0.420 4.400 3.960 0.032 0.000 0.257 18 G C 0.413 175.336 174.900 0.039 0.000 1.214 18 G CA 0.292 45.433 45.100 0.068 0.000 0.839 18 G HN 0.807 nan 8.290 nan 0.000 0.559 19 T N -2.645 111.955 114.554 0.077 0.000 3.111 19 T HA 0.062 4.431 4.350 0.032 0.000 0.284 19 T C 0.084 174.751 174.700 -0.056 0.000 0.983 19 T CA -0.526 61.604 62.100 0.050 0.000 0.900 19 T CB -0.091 68.865 68.868 0.147 0.000 1.132 19 T HN 0.458 nan 8.240 nan 0.000 0.531 20 W N 3.899 124.864 121.300 -0.557 0.000 2.308 20 W HA 0.454 5.136 4.660 0.037 0.000 0.324 20 W C 0.391 176.676 176.519 -0.390 0.000 1.387 20 W CA -0.558 56.232 57.345 -0.924 0.000 1.250 20 W CB -0.011 28.735 29.460 -1.191 0.000 1.257 20 W HN 0.411 nan 8.180 nan 0.000 0.554 21 K N 2.469 122.631 120.400 -0.395 0.000 3.470 21 K HA -0.165 4.174 4.320 0.032 0.000 0.305 21 K C 0.029 176.489 176.600 -0.234 0.000 1.363 21 K CA 0.898 56.925 56.287 -0.433 0.000 0.927 21 K CB -1.927 30.113 32.500 -0.767 0.000 1.355 21 K HN 0.372 nan 8.250 nan 0.000 0.466 22 S N 2.331 117.948 115.700 -0.139 0.000 2.400 22 S HA 0.256 4.745 4.470 0.032 0.000 0.295 22 S C -2.194 172.385 174.600 -0.035 0.000 1.113 22 S CA -0.957 57.195 58.200 -0.080 0.000 1.064 22 S CB 0.707 63.876 63.200 -0.052 0.000 0.990 22 S HN -0.002 nan 8.310 nan 0.000 0.502 23 P HA 0.132 nan 4.420 nan 0.000 0.269 23 P C -1.914 175.387 177.300 0.003 0.000 1.209 23 P CA -1.239 61.853 63.100 -0.013 0.000 0.776 23 P CB 0.111 31.797 31.700 -0.024 0.000 0.876 24 P HA -0.162 nan 4.420 nan 0.000 0.217 24 P C 1.456 178.763 177.300 0.011 0.000 1.148 24 P CA 1.850 64.964 63.100 0.024 0.000 0.828 24 P CB -0.371 31.348 31.700 0.033 0.000 0.783 25 G N -1.078 107.725 108.800 0.005 0.000 2.598 25 G HA2 -0.198 3.781 3.960 0.032 0.000 0.215 25 G HA3 -0.198 3.781 3.960 0.032 0.000 0.215 25 G C 1.440 176.336 174.900 -0.007 0.000 1.131 25 G CA 0.410 45.510 45.100 -0.000 0.000 0.785 25 G HN 0.328 nan 8.290 nan 0.000 0.539 26 Q N -1.297 118.496 119.800 -0.012 0.000 2.211 26 Q HA 0.237 4.596 4.340 0.032 0.000 0.242 26 Q C 2.049 178.035 176.000 -0.023 0.000 0.825 26 Q CA -0.183 55.608 55.803 -0.020 0.000 0.951 26 Q CB 0.914 29.635 28.738 -0.028 0.000 1.130 26 Q HN 0.261 nan 8.270 nan 0.000 0.496 27 V N 0.247 120.152 119.914 -0.015 0.000 2.719 27 V HA -0.152 3.987 4.120 0.032 0.000 0.252 27 V C 1.764 177.848 176.094 -0.018 0.000 1.065 27 V CA 2.028 64.317 62.300 -0.017 0.000 1.086 27 V CB -0.008 31.816 31.823 0.002 0.000 0.700 27 V HN 0.358 nan 8.190 nan 0.000 0.467 28 T N 0.324 114.872 114.554 -0.010 0.000 2.684 28 T HA -0.160 4.210 4.350 0.032 0.000 0.267 28 T C 1.777 176.464 174.700 -0.022 0.000 1.036 28 T CA 1.799 63.892 62.100 -0.011 0.000 1.148 28 T CB -0.229 68.636 68.868 -0.005 0.000 0.863 28 T HN 0.532 nan 8.240 nan 0.000 0.436 29 E N 1.321 121.507 120.200 -0.023 0.000 2.072 29 E HA -0.001 4.368 4.350 0.032 0.000 0.191 29 E C 2.586 179.161 176.600 -0.042 0.000 0.985 29 E CA 1.066 57.450 56.400 -0.027 0.000 0.801 29 E CB -0.673 29.014 29.700 -0.023 0.000 0.750 29 E HN 0.517 nan 8.360 nan 0.000 0.452 30 A N 1.271 124.061 122.820 -0.051 0.000 1.883 30 A HA -0.169 4.170 4.320 0.032 0.000 0.217 30 A C 2.639 180.157 177.584 -0.110 0.000 1.186 30 A CA 1.782 53.771 52.037 -0.080 0.000 0.624 30 A CB -0.782 18.170 19.000 -0.080 0.000 0.822 30 A HN 0.149 nan 8.150 nan 0.000 0.444 31 V N -0.169 119.693 119.914 -0.085 0.000 2.427 31 V HA -0.245 3.895 4.120 0.032 0.000 0.248 31 V C 2.438 178.487 176.094 -0.075 0.000 1.051 31 V CA 2.315 64.561 62.300 -0.090 0.000 1.048 31 V CB -0.662 31.132 31.823 -0.048 0.000 0.666 31 V HN 0.548 nan 8.190 nan 0.000 0.456 32 K N -0.220 120.149 120.400 -0.052 0.000 2.026 32 K HA -0.143 4.196 4.320 0.032 0.000 0.208 32 K C 2.068 178.641 176.600 -0.045 0.000 1.048 32 K CA 1.492 57.756 56.287 -0.038 0.000 0.929 32 K CB -0.456 32.029 32.500 -0.026 0.000 0.713 32 K HN 0.296 nan 8.250 nan 0.000 0.439 33 V N 1.304 121.186 119.914 -0.053 0.000 2.343 33 V HA -0.275 3.864 4.120 0.032 0.000 0.247 33 V C 2.308 178.362 176.094 -0.066 0.000 1.051 33 V CA 2.036 64.307 62.300 -0.048 0.000 1.036 33 V CB -0.701 31.096 31.823 -0.043 0.000 0.654 33 V HN 0.392 nan 8.190 nan 0.000 0.451 34 A N 0.000 122.733 122.820 -0.145 0.000 1.883 34 A HA -0.206 4.133 4.320 0.032 0.000 0.217 34 A C 2.173 179.721 177.584 -0.061 0.000 1.186 34 A CA 2.099 53.993 52.037 -0.237 0.000 0.624 34 A CB -0.570 18.068 19.000 -0.602 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 I N -0.074 120.461 120.570 -0.058 0.000 2.226 35 I HA -0.242 3.947 4.170 0.032 0.000 0.245 35 I C 1.818 177.915 176.117 -0.032 0.000 1.100 35 I CA 1.436 62.723 61.300 -0.021 0.000 1.374 35 I CB -0.497 37.497 38.000 -0.011 0.000 1.057 35 I HN 0.247 nan 8.210 nan 0.000 0.413 36 D N 0.523 120.905 120.400 -0.030 0.000 2.149 36 D HA -0.151 4.508 4.640 0.032 0.000 0.198 36 D C 2.144 178.423 176.300 -0.034 0.000 0.990 36 D CA 1.741 55.727 54.000 -0.023 0.000 0.839 36 D CB -0.255 40.536 40.800 -0.014 0.000 0.948 36 D HN 0.389 nan 8.370 nan 0.000 0.460 37 V N -3.674 116.210 119.914 -0.050 0.000 3.623 37 V HA 0.495 4.634 4.120 0.032 0.000 0.271 37 V C 1.404 177.328 176.094 -0.283 0.000 1.248 37 V CA 0.979 63.233 62.300 -0.076 0.000 1.156 37 V CB 0.355 32.178 31.823 -0.001 0.000 0.870 37 V HN 0.245 nan 8.190 nan 0.000 0.453 38 G N -1.526 107.057 108.800 -0.361 0.000 2.273 38 G HA2 -0.161 3.818 3.960 0.032 0.000 0.162 38 G HA3 -0.161 3.818 3.960 0.032 0.000 0.162 38 G C -0.281 174.297 174.900 -0.537 0.000 1.006 38 G CA -0.178 44.656 45.100 -0.443 0.000 0.704 38 G HN 0.460 nan 8.290 nan 0.000 0.487 39 Y N 1.155 121.025 120.300 -0.715 0.000 2.497 39 Y HA 0.514 5.083 4.550 0.032 0.000 0.334 39 Y C 1.772 177.648 175.900 -0.040 0.000 1.199 39 Y CA 0.137 58.069 58.100 -0.280 0.000 1.425 39 Y CB 0.667 39.031 38.460 -0.159 0.000 1.291 39 Y HN -0.008 nan 8.280 nan 0.000 0.562 40 R N 0.507 121.162 120.500 0.258 0.000 2.487 40 R HA 0.055 4.414 4.340 0.032 0.000 0.272 40 R C -0.458 176.038 176.300 0.327 0.000 0.928 40 R CA -0.018 56.221 56.100 0.231 0.000 1.077 40 R CB 0.125 30.538 30.300 0.188 0.000 1.265 40 R HN 0.766 nan 8.270 nan 0.000 0.537 41 H N 0.311 119.539 119.070 0.264 0.000 2.481 41 H HA 0.534 5.109 4.556 0.032 0.000 0.333 41 H C -0.902 174.580 175.328 0.257 0.000 1.066 41 H CA -0.552 55.666 56.048 0.283 0.000 1.209 41 H CB 0.989 30.896 29.762 0.241 0.000 1.445 41 H HN -0.140 nan 8.280 nan 0.000 0.488 42 I N 4.330 125.166 120.570 0.442 0.000 2.466 42 I HA 0.102 4.291 4.170 0.032 0.000 0.289 42 I C -0.838 175.457 176.117 0.297 0.000 1.026 42 I CA -0.694 60.748 61.300 0.236 0.000 1.078 42 I CB 2.079 40.164 38.000 0.142 0.000 1.249 42 I HN 0.641 nan 8.210 nan 0.000 0.429 43 D N 5.452 125.967 120.400 0.191 0.000 2.274 43 D HA 0.526 5.186 4.640 0.032 0.000 0.239 43 D C -0.999 175.445 176.300 0.240 0.000 1.104 43 D CA 0.018 54.158 54.000 0.233 0.000 0.840 43 D CB 0.847 41.768 40.800 0.201 0.000 1.100 43 D HN 0.493 nan 8.370 nan 0.000 0.477 44 C N 2.891 122.312 119.300 0.202 0.000 2.771 44 C HA 1.037 5.517 4.460 0.032 0.000 0.333 44 C C -0.315 174.652 174.990 -0.038 0.000 1.267 44 C CA -0.575 58.551 59.018 0.180 0.000 1.721 44 C CB 0.980 28.792 27.740 0.119 0.000 2.222 44 C HN 0.798 nan 8.230 nan 0.000 0.485 45 A N -0.716 121.957 122.820 -0.245 0.000 2.594 45 A HA 0.579 4.918 4.320 0.032 0.000 0.296 45 A C -0.010 177.419 177.584 -0.258 0.000 1.061 45 A CA -0.258 51.497 52.037 -0.470 0.000 0.689 45 A CB 0.218 18.536 19.000 -1.137 0.000 1.280 45 A HN 1.063 nan 8.150 nan 0.000 0.406 46 H N 1.389 120.363 119.070 -0.160 0.000 2.353 46 H HA -0.131 4.444 4.556 0.032 0.000 0.298 46 H C 1.606 176.779 175.328 -0.259 0.000 1.103 46 H CA 3.153 59.142 56.048 -0.098 0.000 1.293 46 H CB 0.294 30.055 29.762 -0.001 0.000 1.372 46 H HN 0.479 nan 8.280 nan 0.000 0.501 47 V N 0.150 119.694 119.914 -0.617 0.000 2.913 47 V HA -0.190 3.949 4.120 0.032 0.000 0.260 47 V C 1.186 177.037 176.094 -0.404 0.000 1.098 47 V CA 1.255 62.880 62.300 -1.125 0.000 1.121 47 V CB -0.789 30.051 31.823 -1.638 0.000 0.714 47 V HN 0.499 nan 8.190 nan 0.000 0.487 48 Y N 0.150 120.346 120.300 -0.174 0.000 2.561 48 Y HA 0.150 4.720 4.550 0.034 0.000 0.291 48 Y C 1.763 177.685 175.900 0.036 0.000 1.141 48 Y CA -0.222 57.895 58.100 0.029 0.000 1.303 48 Y CB -0.844 37.695 38.460 0.131 0.000 1.015 48 Y HN 0.440 nan 8.280 nan 0.000 0.547 49 Q N 0.216 120.076 119.800 0.099 0.000 2.494 49 Q HA -0.292 4.068 4.340 0.032 0.000 0.272 49 Q C 0.167 176.233 176.000 0.111 0.000 1.145 49 Q CA 0.997 56.856 55.803 0.093 0.000 0.943 49 Q CB -2.179 26.646 28.738 0.144 0.000 1.338 49 Q HN 0.901 nan 8.270 nan 0.000 0.492 50 N N -2.683 116.092 118.700 0.126 0.000 2.142 50 N HA 0.109 4.868 4.740 0.032 0.000 0.233 50 N C 0.560 176.130 175.510 0.100 0.000 1.335 50 N CA -0.349 52.767 53.050 0.109 0.000 0.837 50 N CB 0.475 39.029 38.487 0.113 0.000 1.238 50 N HN 0.101 nan 8.380 nan 0.000 0.501 51 E N 1.444 121.707 120.200 0.105 0.000 2.153 51 E HA -0.133 4.236 4.350 0.032 0.000 0.194 51 E C 0.900 177.538 176.600 0.063 0.000 0.988 51 E CA 1.077 57.531 56.400 0.089 0.000 0.811 51 E CB -0.122 29.637 29.700 0.098 0.000 0.746 51 E HN 0.474 nan 8.360 nan 0.000 0.466 52 N N 0.771 119.509 118.700 0.063 0.000 2.069 52 N HA -0.199 4.561 4.740 0.032 0.000 0.191 52 N C 1.658 177.188 175.510 0.033 0.000 1.031 52 N CA 1.396 54.473 53.050 0.045 0.000 0.852 52 N CB 0.015 38.531 38.487 0.047 0.000 1.018 52 N HN 0.074 nan 8.380 nan 0.000 0.423 53 E N -0.043 120.180 120.200 0.038 0.000 2.150 53 E HA -0.066 4.304 4.350 0.032 0.000 0.193 53 E C 1.965 178.578 176.600 0.022 0.000 0.985 53 E CA 0.401 56.818 56.400 0.027 0.000 0.814 53 E CB -0.069 29.649 29.700 0.029 0.000 0.752 53 E HN 0.122 nan 8.360 nan 0.000 0.466 54 V N 0.509 120.442 119.914 0.032 0.000 2.287 54 V HA -0.230 3.909 4.120 0.032 0.000 0.248 54 V C 2.279 178.381 176.094 0.013 0.000 1.053 54 V CA 2.085 64.401 62.300 0.026 0.000 1.027 54 V CB -1.110 30.741 31.823 0.047 0.000 0.646 54 V HN 0.452 nan 8.190 nan 0.000 0.447 55 G N -0.502 108.305 108.800 0.012 0.000 2.432 55 G HA2 -0.181 3.798 3.960 0.032 0.000 0.219 55 G HA3 -0.181 3.798 3.960 0.032 0.000 0.219 55 G C 1.650 176.548 174.900 -0.004 0.000 1.135 55 G CA 1.097 46.195 45.100 -0.003 0.000 0.767 55 G HN 0.380 nan 8.290 nan 0.000 0.550 56 V N 1.488 121.403 119.914 0.002 0.000 2.295 56 V HA -0.164 3.975 4.120 0.032 0.000 0.246 56 V C 3.320 179.411 176.094 -0.004 0.000 1.049 56 V CA 2.060 64.360 62.300 -0.000 0.000 1.024 56 V CB -0.860 30.965 31.823 0.003 0.000 0.648 56 V HN 0.479 nan 8.190 nan 0.000 0.447 57 A N 0.014 122.831 122.820 -0.005 0.000 1.865 57 A HA -0.211 4.128 4.320 0.032 0.000 0.217 57 A C 2.173 179.751 177.584 -0.010 0.000 1.191 57 A CA 2.182 54.214 52.037 -0.009 0.000 0.623 57 A CB -0.604 18.388 19.000 -0.013 0.000 0.826 57 A HN 0.503 nan 8.150 nan 0.000 0.444 58 I N -0.895 119.669 120.570 -0.010 0.000 2.179 58 I HA -0.325 3.865 4.170 0.032 0.000 0.242 58 I C 2.831 178.940 176.117 -0.014 0.000 1.088 58 I CA 1.842 63.134 61.300 -0.013 0.000 1.357 58 I CB -0.426 37.562 38.000 -0.020 0.000 1.051 58 I HN 0.483 nan 8.210 nan 0.000 0.409 59 Q N 0.597 120.388 119.800 -0.015 0.000 2.077 59 Q HA -0.295 4.064 4.340 0.032 0.000 0.206 59 Q C 2.238 178.233 176.000 -0.009 0.000 0.989 59 Q CA 1.971 57.766 55.803 -0.014 0.000 0.853 59 Q CB -0.073 28.658 28.738 -0.012 0.000 0.907 59 Q HN 0.446 nan 8.270 nan 0.000 0.418 60 E N -0.339 119.856 120.200 -0.008 0.000 2.077 60 E HA -0.192 4.177 4.350 0.032 0.000 0.193 60 E C 1.715 178.312 176.600 -0.005 0.000 0.989 60 E CA 0.851 57.248 56.400 -0.006 0.000 0.800 60 E CB 0.236 29.932 29.700 -0.006 0.000 0.746 60 E HN 0.103 nan 8.360 nan 0.000 0.452 61 K N 0.339 120.735 120.400 -0.006 0.000 2.296 61 K HA -0.036 4.304 4.320 0.032 0.000 0.200 61 K C 2.175 178.774 176.600 -0.002 0.000 1.048 61 K CA 0.347 56.631 56.287 -0.004 0.000 0.966 61 K CB -0.126 32.371 32.500 -0.005 0.000 0.754 61 K HN 0.242 nan 8.250 nan 0.000 0.466 62 L N 0.556 121.777 121.223 -0.003 0.000 2.056 62 L HA -0.128 4.231 4.340 0.032 0.000 0.207 62 L C 2.472 179.342 176.870 -0.000 0.000 1.078 62 L CA 1.187 56.027 54.840 -0.001 0.000 0.749 62 L CB -0.294 41.762 42.059 -0.005 0.000 0.901 62 L HN 0.085 nan 8.230 nan 0.000 0.433 63 R N 0.272 120.771 120.500 -0.002 0.000 2.115 63 R HA -0.125 4.235 4.340 0.032 0.000 0.230 63 R C 1.814 178.114 176.300 0.000 0.000 1.111 63 R CA 1.027 57.126 56.100 -0.001 0.000 0.976 63 R CB -0.370 29.928 30.300 -0.002 0.000 0.870 63 R HN 0.512 nan 8.270 nan 0.000 0.445 64 E N 1.011 121.211 120.200 -0.000 0.000 2.478 64 E HA -0.110 4.259 4.350 0.032 0.000 0.198 64 E C -0.011 176.590 176.600 0.002 0.000 1.046 64 E CA 0.044 56.444 56.400 0.000 0.000 0.870 64 E CB 0.061 29.761 29.700 -0.001 0.000 0.818 64 E HN 0.268 nan 8.360 nan 0.000 0.527 65 Q N -1.241 118.561 119.800 0.003 0.000 2.502 65 Q HA -0.192 4.168 4.340 0.032 0.000 0.273 65 Q C 0.875 176.878 176.000 0.006 0.000 1.127 65 Q CA 0.341 56.147 55.803 0.005 0.000 0.952 65 Q CB -2.002 26.739 28.738 0.005 0.000 1.333 65 Q HN 0.203 nan 8.270 nan 0.000 0.494 66 V N -1.090 118.827 119.914 0.005 0.000 2.649 66 V HA -0.002 4.138 4.120 0.032 0.000 0.248 66 V C 1.005 177.105 176.094 0.009 0.000 1.054 66 V CA 1.501 63.804 62.300 0.005 0.000 1.073 66 V CB 0.670 32.494 31.823 0.002 0.000 0.699 66 V HN 0.389 nan 8.190 nan 0.000 0.463 67 V N -2.083 117.838 119.914 0.011 0.000 3.188 67 V HA 0.671 4.810 4.120 0.032 0.000 0.305 67 V C -1.054 175.051 176.094 0.018 0.000 1.232 67 V CA -1.170 61.141 62.300 0.018 0.000 1.043 67 V CB 2.277 34.114 31.823 0.023 0.000 1.068 67 V HN 0.301 nan 8.190 nan 0.000 0.439 68 K N 1.124 121.539 120.400 0.025 0.000 2.352 68 K HA 0.616 4.955 4.320 0.032 0.000 0.240 68 K C 0.612 177.232 176.600 0.033 0.000 1.017 68 K CA -0.828 55.474 56.287 0.025 0.000 0.851 68 K CB 2.504 35.020 32.500 0.027 0.000 1.261 68 K HN 0.581 nan 8.250 nan 0.000 0.451 69 R N 1.156 121.675 120.500 0.032 0.000 2.103 69 R HA -0.171 4.188 4.340 0.032 0.000 0.242 69 R C 1.295 177.639 176.300 0.073 0.000 1.142 69 R CA 2.310 58.428 56.100 0.029 0.000 0.960 69 R CB -0.640 29.682 30.300 0.037 0.000 0.858 69 R HN 0.825 nan 8.270 nan 0.000 0.439 70 E N -0.023 120.237 120.200 0.100 0.000 2.265 70 E HA -0.153 4.217 4.350 0.032 0.000 0.196 70 E C 1.590 178.255 176.600 0.107 0.000 0.996 70 E CA 1.524 57.995 56.400 0.119 0.000 0.832 70 E CB -0.005 29.743 29.700 0.080 0.000 0.756 70 E HN 0.543 nan 8.360 nan 0.000 0.491 71 E N -0.222 120.030 120.200 0.086 0.000 2.371 71 E HA 0.051 4.420 4.350 0.032 0.000 0.194 71 E C 0.010 176.681 176.600 0.119 0.000 1.012 71 E CA -0.005 56.450 56.400 0.091 0.000 0.860 71 E CB 0.289 30.029 29.700 0.067 0.000 0.811 71 E HN 0.189 nan 8.360 nan 0.000 0.502 72 L N 0.716 122.001 121.223 0.104 0.000 2.375 72 L HA 0.309 4.668 4.340 0.032 0.000 0.271 72 L C -0.524 176.436 176.870 0.150 0.000 1.107 72 L CA -0.559 54.351 54.840 0.116 0.000 0.806 72 L CB 0.704 42.789 42.059 0.044 0.000 1.146 72 L HN -0.022 nan 8.230 nan 0.000 0.447 73 F N 4.017 123.999 119.950 0.052 0.000 2.532 73 F HA 0.463 5.009 4.527 0.032 0.000 0.365 73 F C -0.614 175.205 175.800 0.032 0.000 1.112 73 F CA -0.639 57.368 58.000 0.012 0.000 1.082 73 F CB 0.692 39.659 39.000 -0.054 0.000 1.319 73 F HN 0.093 nan 8.300 nan 0.000 0.457 74 I N 6.688 127.169 120.570 -0.149 0.000 2.339 74 I HA 0.405 4.594 4.170 0.032 0.000 0.290 74 I C -0.460 175.624 176.117 -0.055 0.000 0.994 74 I CA -0.990 60.297 61.300 -0.022 0.000 1.191 74 I CB 1.249 39.188 38.000 -0.101 0.000 1.343 74 I HN 0.107 nan 8.210 nan 0.000 0.458 75 V N 5.231 125.218 119.914 0.122 0.000 2.513 75 V HA 0.660 4.799 4.120 0.032 0.000 0.299 75 V C 0.203 176.366 176.094 0.114 0.000 1.035 75 V CA -0.333 62.046 62.300 0.132 0.000 0.889 75 V CB 1.915 33.895 31.823 0.261 0.000 0.988 75 V HN 0.894 nan 8.190 nan 0.000 0.440 76 S N 3.220 118.996 115.700 0.128 0.000 2.806 76 S HA 0.780 5.269 4.470 0.032 0.000 0.306 76 S C -1.436 173.181 174.600 0.028 0.000 1.167 76 S CA -0.825 57.445 58.200 0.117 0.000 0.847 76 S CB 1.966 65.279 63.200 0.189 0.000 1.216 76 S HN 0.729 nan 8.310 nan 0.000 0.532 77 K N 1.191 121.527 120.400 -0.108 0.000 2.501 77 K HA 0.426 4.766 4.320 0.032 0.000 0.252 77 K C -1.668 174.789 176.600 -0.237 0.000 0.934 77 K CA -0.750 55.317 56.287 -0.367 0.000 0.797 77 K CB 1.966 34.169 32.500 -0.494 0.000 1.270 77 K HN 0.439 nan 8.250 nan 0.000 0.431 78 L N 3.554 124.483 121.223 -0.489 0.000 2.361 78 L HA 0.210 4.569 4.340 0.032 0.000 0.278 78 L C -0.217 176.794 176.870 0.236 0.000 1.113 78 L CA 0.022 54.797 54.840 -0.110 0.000 0.849 78 L CB 0.214 42.123 42.059 -0.251 0.000 1.155 78 L HN 0.659 nan 8.230 nan 0.000 0.452 79 W N 5.857 127.302 121.300 0.242 0.000 2.129 79 W HA 0.092 4.778 4.660 0.043 0.000 0.349 79 W C 0.818 177.437 176.519 0.167 0.000 1.279 79 W CA -0.903 56.561 57.345 0.199 0.000 1.306 79 W CB 1.282 30.851 29.460 0.182 0.000 1.140 79 W HN 0.666 nan 8.180 nan 0.000 0.613 80 C N 1.378 119.688 119.300 -1.650 0.000 2.410 80 C HA -0.211 4.268 4.460 0.032 0.000 0.281 80 C C 2.542 176.982 174.990 -0.916 0.000 1.318 80 C CA 1.959 60.032 59.018 -1.574 0.000 1.776 80 C CB -1.756 24.391 27.740 -2.655 0.000 1.942 80 C HN 0.744 nan 8.230 nan 0.000 0.508 81 T N -3.321 110.899 114.554 -0.557 0.000 3.148 81 T HA 0.005 4.374 4.350 0.032 0.000 0.253 81 T C 0.500 174.987 174.700 -0.355 0.000 1.134 81 T CA 0.708 62.621 62.100 -0.312 0.000 1.051 81 T CB -0.516 68.235 68.868 -0.195 0.000 0.959 81 T HN 0.620 nan 8.240 nan 0.000 0.525 82 Y N -0.279 120.081 120.300 0.100 0.000 2.716 82 Y HA 0.428 4.996 4.550 0.029 0.000 0.260 82 Y C 1.686 177.691 175.900 0.176 0.000 1.141 82 Y CA -1.361 56.826 58.100 0.146 0.000 1.168 82 Y CB -0.392 38.163 38.460 0.157 0.000 1.189 82 Y HN 0.402 nan 8.280 nan 0.000 0.549 83 H N -0.295 118.805 119.070 0.050 0.000 2.502 83 H HA 0.005 4.573 4.556 0.020 0.000 0.283 83 H C 0.225 175.587 175.328 0.058 0.000 1.015 83 H CA 0.114 56.184 56.048 0.036 0.000 1.298 83 H CB 0.516 30.264 29.762 -0.023 0.000 1.411 83 H HN 0.313 nan 8.280 nan 0.000 0.556 84 E N 1.450 121.757 120.200 0.178 0.000 2.502 84 E HA -0.069 4.300 4.350 0.032 0.000 0.261 84 E C 1.051 177.710 176.600 0.100 0.000 0.974 84 E CA 0.052 56.523 56.400 0.118 0.000 0.936 84 E CB 0.680 30.439 29.700 0.097 0.000 0.926 84 E HN 0.216 nan 8.360 nan 0.000 0.459 85 K N 2.259 122.702 120.400 0.072 0.000 2.103 85 K HA -0.155 4.184 4.320 0.032 0.000 0.207 85 K C 1.863 178.493 176.600 0.049 0.000 1.048 85 K CA 1.333 57.651 56.287 0.051 0.000 0.930 85 K CB -0.185 32.339 32.500 0.039 0.000 0.716 85 K HN 0.696 nan 8.250 nan 0.000 0.444 86 G N 0.891 109.724 108.800 0.055 0.000 2.559 86 G HA2 -0.136 3.844 3.960 0.032 0.000 0.216 86 G HA3 -0.136 3.844 3.960 0.032 0.000 0.216 86 G C 1.313 176.253 174.900 0.067 0.000 1.126 86 G CA 0.285 45.416 45.100 0.051 0.000 0.778 86 G HN 0.150 nan 8.290 nan 0.000 0.543 87 L N -0.189 121.094 121.223 0.101 0.000 2.638 87 L HA 0.169 4.528 4.340 0.032 0.000 0.232 87 L C 2.438 179.381 176.870 0.121 0.000 1.099 87 L CA -0.161 54.769 54.840 0.150 0.000 0.883 87 L CB 0.351 42.562 42.059 0.254 0.000 1.136 87 L HN -0.001 nan 8.230 nan 0.000 0.492 88 V N 0.662 120.629 119.914 0.089 0.000 2.307 88 V HA -0.283 3.857 4.120 0.032 0.000 0.245 88 V C 2.570 178.668 176.094 0.006 0.000 1.045 88 V CA 1.924 64.264 62.300 0.067 0.000 1.024 88 V CB -0.379 31.472 31.823 0.047 0.000 0.651 88 V HN 0.421 nan 8.190 nan 0.000 0.449 89 K N 0.218 120.606 120.400 -0.020 0.000 2.057 89 K HA -0.133 4.206 4.320 0.032 0.000 0.207 89 K C 2.187 178.731 176.600 -0.093 0.000 1.049 89 K CA 1.563 57.810 56.287 -0.065 0.000 0.931 89 K CB -0.623 31.844 32.500 -0.054 0.000 0.714 89 K HN 0.478 nan 8.250 nan 0.000 0.440 90 G N 0.511 109.270 108.800 -0.069 0.000 2.440 90 G HA2 -0.299 3.680 3.960 0.032 0.000 0.218 90 G HA3 -0.299 3.680 3.960 0.032 0.000 0.218 90 G C 1.563 176.350 174.900 -0.188 0.000 1.154 90 G CA 1.045 46.090 45.100 -0.092 0.000 0.767 90 G HN 0.450 nan 8.290 nan 0.000 0.552 91 A N -0.306 122.361 122.820 -0.254 0.000 1.933 91 A HA -0.093 4.246 4.320 0.032 0.000 0.218 91 A C 2.589 180.003 177.584 -0.284 0.000 1.175 91 A CA 1.829 53.592 52.037 -0.458 0.000 0.628 91 A CB -1.146 17.520 19.000 -0.557 0.000 0.814 91 A HN 0.527 nan 8.150 nan 0.000 0.444 92 C N -0.559 118.613 119.300 -0.213 0.000 2.446 92 C HA -0.106 4.374 4.460 0.032 0.000 0.277 92 C C 2.757 177.557 174.990 -0.316 0.000 1.275 92 C CA 1.550 60.327 59.018 -0.401 0.000 1.727 92 C CB -1.360 26.053 27.740 -0.544 0.000 2.010 92 C HN 0.678 nan 8.230 nan 0.000 0.486 93 Q N 0.160 119.824 119.800 -0.226 0.000 2.167 93 Q HA -0.184 4.175 4.340 0.032 0.000 0.202 93 Q C 2.157 178.069 176.000 -0.146 0.000 0.970 93 Q CA 1.453 57.155 55.803 -0.168 0.000 0.855 93 Q CB -0.186 28.478 28.738 -0.123 0.000 0.911 93 Q HN 0.544 nan 8.270 nan 0.000 0.438 94 K N 0.675 120.973 120.400 -0.170 0.000 2.057 94 K HA -0.096 4.243 4.320 0.032 0.000 0.207 94 K C 1.923 178.462 176.600 -0.101 0.000 1.049 94 K CA 1.784 57.987 56.287 -0.140 0.000 0.931 94 K CB -0.638 31.728 32.500 -0.223 0.000 0.714 94 K HN -0.013 nan 8.250 nan 0.000 0.440 95 T N 1.266 115.739 114.554 -0.135 0.000 2.746 95 T HA -0.071 4.299 4.350 0.032 0.000 0.267 95 T C 1.703 176.357 174.700 -0.076 0.000 1.039 95 T CA 1.569 63.632 62.100 -0.062 0.000 1.142 95 T CB -0.208 68.632 68.868 -0.046 0.000 0.866 95 T HN 0.136 nan 8.240 nan 0.000 0.444 96 L N 0.537 121.682 121.223 -0.130 0.000 2.046 96 L HA -0.105 4.255 4.340 0.032 0.000 0.208 96 L C 2.870 179.691 176.870 -0.081 0.000 1.077 96 L CA 1.040 55.806 54.840 -0.123 0.000 0.747 96 L CB -0.485 41.486 42.059 -0.145 0.000 0.896 96 L HN 0.224 nan 8.230 nan 0.000 0.432 97 S N -0.432 115.228 115.700 -0.068 0.000 2.356 97 S HA -0.182 4.308 4.470 0.032 0.000 0.223 97 S C 1.534 176.122 174.600 -0.020 0.000 1.032 97 S CA 1.366 59.541 58.200 -0.041 0.000 1.005 97 S CB -0.285 62.894 63.200 -0.035 0.000 0.867 97 S HN 0.429 nan 8.310 nan 0.000 0.449 98 D N 1.595 121.992 120.400 -0.005 0.000 2.104 98 D HA -0.039 4.620 4.640 0.032 0.000 0.194 98 D C 1.646 177.950 176.300 0.007 0.000 0.994 98 D CA 0.874 54.887 54.000 0.020 0.000 0.830 98 D CB -0.353 40.483 40.800 0.060 0.000 0.959 98 D HN 0.310 nan 8.370 nan 0.000 0.452 99 L N -0.225 120.992 121.223 -0.011 0.000 2.610 99 L HA -0.016 4.343 4.340 0.032 0.000 0.232 99 L C 0.112 176.958 176.870 -0.041 0.000 1.149 99 L CA 0.130 54.956 54.840 -0.024 0.000 0.872 99 L CB -0.305 41.728 42.059 -0.043 0.000 0.992 99 L HN -0.039 nan 8.230 nan 0.000 0.447 100 K N 0.150 120.526 120.400 -0.040 0.000 3.077 100 K HA -0.174 4.165 4.320 0.032 0.000 0.264 100 K C -0.717 175.845 176.600 -0.064 0.000 1.008 100 K CA 0.772 57.033 56.287 -0.042 0.000 0.740 100 K CB -2.082 30.401 32.500 -0.029 0.000 1.273 100 K HN 0.266 nan 8.250 nan 0.000 0.477 101 L N -0.183 120.985 121.223 -0.090 0.000 2.303 101 L HA 0.432 4.791 4.340 0.032 0.000 0.266 101 L C 1.072 177.879 176.870 -0.107 0.000 1.011 101 L CA -0.874 53.885 54.840 -0.134 0.000 0.818 101 L CB 1.363 43.289 42.059 -0.221 0.000 1.326 101 L HN 0.176 nan 8.230 nan 0.000 0.435 102 D N -1.212 119.136 120.400 -0.085 0.000 2.398 102 D HA 0.067 4.726 4.640 0.032 0.000 0.210 102 D C -0.381 175.965 176.300 0.077 0.000 1.094 102 D CA 0.224 54.223 54.000 -0.002 0.000 0.839 102 D CB 0.179 41.006 40.800 0.044 0.000 0.963 102 D HN 0.420 nan 8.370 nan 0.000 0.506 103 Y N -1.641 118.590 120.300 -0.115 0.000 2.609 103 Y HA 0.592 5.160 4.550 0.031 0.000 0.336 103 Y C -1.829 173.973 175.900 -0.163 0.000 1.129 103 Y CA -1.611 56.401 58.100 -0.147 0.000 1.040 103 Y CB 0.945 39.322 38.460 -0.138 0.000 1.310 103 Y HN -0.243 nan 8.280 nan 0.000 0.460 104 L N 2.932 124.081 121.223 -0.123 0.000 2.322 104 L HA 0.378 4.737 4.340 0.032 0.000 0.279 104 L C 0.345 177.153 176.870 -0.103 0.000 1.036 104 L CA -0.673 54.048 54.840 -0.198 0.000 0.807 104 L CB 1.450 43.409 42.059 -0.167 0.000 1.226 104 L HN 0.827 nan 8.230 nan 0.000 0.433 105 D N 1.518 121.731 120.400 -0.311 0.000 2.183 105 D HA -0.001 4.658 4.640 0.032 0.000 0.203 105 D C -0.016 176.032 176.300 -0.419 0.000 0.969 105 D CA 1.427 55.118 54.000 -0.515 0.000 0.842 105 D CB 0.607 40.546 40.800 -1.435 0.000 0.957 105 D HN 0.094 nan 8.370 nan 0.000 0.484 106 L N -0.196 120.877 121.223 -0.249 0.000 2.526 106 L HA 0.324 4.683 4.340 0.032 0.000 0.263 106 L C -2.069 174.854 176.870 0.088 0.000 0.943 106 L CA -0.901 53.928 54.840 -0.019 0.000 0.859 106 L CB 2.148 44.287 42.059 0.133 0.000 1.313 106 L HN -0.235 nan 8.230 nan 0.000 0.406 107 Y N 5.001 125.254 120.300 -0.079 0.000 2.361 107 Y HA 0.742 5.311 4.550 0.030 0.000 0.337 107 Y C -1.448 174.414 175.900 -0.064 0.000 0.965 107 Y CA -1.058 56.991 58.100 -0.085 0.000 1.091 107 Y CB 1.538 39.927 38.460 -0.120 0.000 1.182 107 Y HN 0.575 nan 8.280 nan 0.000 0.450 108 L N 6.500 127.540 121.223 -0.306 0.000 2.334 108 L HA 0.535 4.895 4.340 0.032 0.000 0.273 108 L C -0.380 176.273 176.870 -0.363 0.000 1.013 108 L CA -1.101 53.584 54.840 -0.259 0.000 0.816 108 L CB 2.006 43.952 42.059 -0.188 0.000 1.278 108 L HN 0.524 nan 8.230 nan 0.000 0.431 109 I N 1.688 122.140 120.570 -0.196 0.000 2.494 109 I HA -0.042 4.148 4.170 0.032 0.000 0.289 109 I C 1.294 177.421 176.117 0.016 0.000 1.106 109 I CA 0.150 61.389 61.300 -0.101 0.000 1.369 109 I CB 0.484 38.496 38.000 0.020 0.000 1.410 109 I HN 0.719 nan 8.210 nan 0.000 0.523 110 H N 5.914 124.942 119.070 -0.071 0.000 2.353 110 H HA -0.063 4.512 4.556 0.031 0.000 0.300 110 H C -0.319 174.834 175.328 -0.292 0.000 1.090 110 H CA 1.154 57.140 56.048 -0.103 0.000 1.327 110 H CB 0.434 30.257 29.762 0.101 0.000 1.383 110 H HN 0.535 nan 8.280 nan 0.000 0.508 111 W N -1.293 120.056 121.300 0.082 0.000 3.033 111 W HA 0.265 4.941 4.660 0.026 0.000 0.336 111 W C -1.830 174.645 176.519 -0.073 0.000 1.173 111 W CA -2.170 55.129 57.345 -0.077 0.000 1.185 111 W CB 1.300 30.520 29.460 -0.400 0.000 1.425 111 W HN -0.143 nan 8.180 nan 0.000 0.536 112 P HA -0.047 nan 4.420 nan 0.000 0.233 112 P C 0.532 177.697 177.300 -0.227 0.000 1.167 112 P CA 0.952 63.812 63.100 -0.400 0.000 0.770 112 P CB -0.040 31.054 31.700 -1.010 0.000 0.837 113 T N -1.613 112.691 114.554 -0.417 0.000 2.794 113 T HA 0.541 4.910 4.350 0.032 0.000 0.296 113 T C 0.685 174.800 174.700 -0.975 0.000 0.949 113 T CA -0.697 60.914 62.100 -0.815 0.000 1.101 113 T CB 1.240 69.517 68.868 -0.985 0.000 0.905 113 T HN 0.010 nan 8.240 nan 0.000 0.516 114 G N 2.656 111.097 108.800 -0.598 0.000 2.356 114 G HA2 0.568 4.547 3.960 0.032 0.000 0.298 114 G HA3 0.568 4.547 3.960 0.032 0.000 0.298 114 G C -0.963 173.889 174.900 -0.079 0.000 1.145 114 G CA -0.624 44.067 45.100 -0.682 0.000 0.850 114 G HN 0.582 nan 8.290 nan 0.000 0.487 115 F N 0.406 120.145 119.950 -0.351 0.000 2.507 115 F HA 0.478 5.021 4.527 0.027 0.000 0.327 115 F C 0.772 176.485 175.800 -0.145 0.000 1.068 115 F CA -2.044 55.833 58.000 -0.205 0.000 0.965 115 F CB 1.853 40.692 39.000 -0.268 0.000 1.192 115 F HN 0.336 nan 8.300 nan 0.000 0.476 116 K N 4.558 125.024 120.400 0.111 0.000 2.504 116 K HA 0.013 4.352 4.320 0.032 0.000 0.278 116 K C -2.445 174.166 176.600 0.017 0.000 1.025 116 K CA -0.883 55.426 56.287 0.037 0.000 1.093 116 K CB 0.169 32.676 32.500 0.011 0.000 0.873 116 K HN 0.225 nan 8.250 nan 0.000 0.483 117 P HA 0.210 nan 4.420 nan 0.000 0.272 117 P C -0.149 177.140 177.300 -0.019 0.000 1.223 117 P CA -0.051 63.025 63.100 -0.038 0.000 0.784 117 P CB 1.174 32.866 31.700 -0.013 0.000 0.923 118 G N 1.300 110.080 108.800 -0.034 0.000 2.369 118 G HA2 -0.023 3.957 3.960 0.032 0.000 0.293 118 G HA3 -0.023 3.957 3.960 0.032 0.000 0.293 118 G C 0.214 175.110 174.900 -0.008 0.000 1.301 118 G CA -0.559 44.537 45.100 -0.006 0.000 0.913 118 G HN 0.270 nan 8.290 nan 0.000 0.540 119 K N -0.025 120.369 120.400 -0.009 0.000 2.155 119 K HA 0.033 4.373 4.320 0.032 0.000 0.203 119 K C 0.568 177.084 176.600 -0.141 0.000 1.052 119 K CA 0.880 57.140 56.287 -0.045 0.000 0.948 119 K CB -0.004 32.471 32.500 -0.042 0.000 0.728 119 K HN 0.522 nan 8.250 nan 0.000 0.448 120 E N 0.556 120.713 120.200 -0.070 0.000 2.316 120 E HA 0.026 4.395 4.350 0.032 0.000 0.275 120 E C 0.538 177.191 176.600 0.088 0.000 1.029 120 E CA -0.182 56.185 56.400 -0.055 0.000 0.871 120 E CB 0.260 29.974 29.700 0.024 0.000 1.022 120 E HN -0.082 nan 8.360 nan 0.000 0.418 121 F N 1.167 121.179 119.950 0.104 0.000 2.259 121 F HA 0.041 4.585 4.527 0.029 0.000 0.298 121 F C 0.602 176.394 175.800 -0.014 0.000 1.088 121 F CA 0.564 58.602 58.000 0.062 0.000 1.358 121 F CB -0.046 38.834 39.000 -0.201 0.000 1.040 121 F HN 0.380 nan 8.300 nan 0.000 0.505 122 F N 1.696 121.891 119.950 0.408 0.000 2.449 122 F HA 0.344 4.893 4.527 0.036 0.000 0.344 122 F C -2.277 173.533 175.800 0.017 0.000 1.180 122 F CA -2.699 55.415 58.000 0.189 0.000 1.209 122 F CB 0.079 39.161 39.000 0.137 0.000 1.440 122 F HN -0.268 nan 8.300 nan 0.000 0.526 123 P HA 0.199 nan 4.420 nan 0.000 0.276 123 P C -0.643 176.624 177.300 -0.055 0.000 1.243 123 P CA 0.203 63.307 63.100 0.006 0.000 0.768 123 P CB 1.396 33.092 31.700 -0.006 0.000 0.856 124 L N 2.882 124.091 121.223 -0.023 0.000 2.333 124 L HA 0.415 4.774 4.340 0.032 0.000 0.269 124 L C 0.934 177.781 176.870 -0.039 0.000 1.010 124 L CA -1.030 53.783 54.840 -0.044 0.000 0.818 124 L CB 1.480 43.524 42.059 -0.024 0.000 1.306 124 L HN 0.352 nan 8.230 nan 0.000 0.430 125 D N -0.411 119.960 120.400 -0.048 0.000 2.478 125 D HA 0.089 4.748 4.640 0.032 0.000 0.269 125 D C 0.482 176.765 176.300 -0.029 0.000 1.232 125 D CA -0.474 53.504 54.000 -0.037 0.000 1.059 125 D CB 0.549 41.324 40.800 -0.041 0.000 1.104 125 D HN 0.483 nan 8.370 nan 0.000 0.566 126 E N -1.036 119.149 120.200 -0.024 0.000 2.338 126 E HA -0.005 4.365 4.350 0.032 0.000 0.197 126 E C 0.897 177.484 176.600 -0.021 0.000 1.007 126 E CA 0.805 57.193 56.400 -0.019 0.000 0.849 126 E CB -0.127 29.563 29.700 -0.016 0.000 0.774 126 E HN 0.286 nan 8.360 nan 0.000 0.506 127 S N -0.743 114.940 115.700 -0.027 0.000 2.568 127 S HA 0.351 4.840 4.470 0.032 0.000 0.232 127 S C 1.273 175.852 174.600 -0.034 0.000 0.975 127 S CA 0.160 58.343 58.200 -0.028 0.000 0.949 127 S CB 0.855 64.037 63.200 -0.029 0.000 0.829 127 S HN 0.460 nan 8.310 nan 0.000 0.479 128 G N 2.339 111.117 108.800 -0.037 0.000 2.175 128 G HA2 -0.222 3.758 3.960 0.032 0.000 0.244 128 G HA3 -0.222 3.758 3.960 0.032 0.000 0.244 128 G C -0.222 174.641 174.900 -0.062 0.000 0.982 128 G CA -0.540 44.534 45.100 -0.044 0.000 0.641 128 G HN 0.474 nan 8.290 nan 0.000 0.527 129 N N 0.435 119.095 118.700 -0.067 0.000 2.530 129 N HA 0.372 5.132 4.740 0.032 0.000 0.273 129 N C 0.594 176.035 175.510 -0.114 0.000 1.173 129 N CA -0.127 52.871 53.050 -0.087 0.000 0.967 129 N CB 1.844 40.284 38.487 -0.079 0.000 1.109 129 N HN 0.085 nan 8.380 nan 0.000 0.453 130 V N 2.063 121.880 119.914 -0.162 0.000 2.585 130 V HA -0.001 4.139 4.120 0.032 0.000 0.296 130 V C 0.535 176.494 176.094 -0.225 0.000 1.035 130 V CA -0.356 61.779 62.300 -0.275 0.000 1.084 130 V CB 0.956 32.471 31.823 -0.512 0.000 0.953 130 V HN 0.294 nan 8.190 nan 0.000 0.483 131 V N 8.858 128.648 119.914 -0.206 0.000 2.408 131 V HA 0.230 4.369 4.120 0.032 0.000 0.267 131 V C -1.679 174.371 176.094 -0.074 0.000 1.047 131 V CA -1.281 60.949 62.300 -0.117 0.000 0.937 131 V CB 0.913 32.691 31.823 -0.075 0.000 0.999 131 V HN 0.785 nan 8.190 nan 0.000 0.472 132 P HA 0.269 nan 4.420 nan 0.000 0.276 132 P C -0.442 176.883 177.300 0.042 0.000 1.261 132 P CA -0.331 62.809 63.100 0.066 0.000 0.800 132 P CB 0.964 32.550 31.700 -0.191 0.000 1.066 133 S N -1.403 114.347 115.700 0.083 0.000 2.593 133 S HA 0.308 4.797 4.470 0.032 0.000 0.297 133 S C -0.198 174.415 174.600 0.023 0.000 1.112 133 S CA -0.629 57.594 58.200 0.039 0.000 1.043 133 S CB 0.808 64.031 63.200 0.039 0.000 1.054 133 S HN 0.353 nan 8.310 nan 0.000 0.516 134 D N 1.739 122.148 120.400 0.015 0.000 2.713 134 D HA 0.297 4.956 4.640 0.032 0.000 0.229 134 D C 0.123 176.446 176.300 0.040 0.000 1.136 134 D CA -0.056 53.952 54.000 0.013 0.000 1.010 134 D CB -0.549 40.255 40.800 0.006 0.000 1.084 134 D HN 0.697 nan 8.370 nan 0.000 0.495 135 T N -0.356 114.236 114.554 0.064 0.000 2.916 135 T HA 0.562 4.932 4.350 0.032 0.000 0.292 135 T C -0.299 174.466 174.700 0.108 0.000 1.064 135 T CA -1.193 60.964 62.100 0.095 0.000 1.011 135 T CB 1.737 70.689 68.868 0.140 0.000 1.152 135 T HN 0.302 nan 8.240 nan 0.000 0.510 136 N N 0.696 119.462 118.700 0.110 0.000 2.321 136 N HA 0.357 5.117 4.740 0.032 0.000 0.290 136 N C 0.587 176.169 175.510 0.119 0.000 1.212 136 N CA -0.972 52.138 53.050 0.100 0.000 0.767 136 N CB 2.024 40.551 38.487 0.067 0.000 1.494 136 N HN 0.514 nan 8.380 nan 0.000 0.479 137 I N 0.634 121.269 120.570 0.107 0.000 2.208 137 I HA -0.269 3.920 4.170 0.032 0.000 0.245 137 I C 2.188 178.414 176.117 0.182 0.000 1.097 137 I CA 1.271 62.658 61.300 0.146 0.000 1.363 137 I CB -0.150 37.913 38.000 0.103 0.000 1.051 137 I HN 0.463 nan 8.210 nan 0.000 0.413 138 L N -0.048 121.257 121.223 0.137 0.000 2.056 138 L HA -0.214 4.146 4.340 0.032 0.000 0.207 138 L C 2.090 179.069 176.870 0.182 0.000 1.078 138 L CA 1.173 56.111 54.840 0.163 0.000 0.749 138 L CB -0.725 41.396 42.059 0.104 0.000 0.901 138 L HN 0.246 nan 8.230 nan 0.000 0.433 139 D N -0.516 119.961 120.400 0.128 0.000 2.144 139 D HA -0.129 4.530 4.640 0.032 0.000 0.200 139 D C 2.192 178.549 176.300 0.094 0.000 0.978 139 D CA 1.435 55.496 54.000 0.101 0.000 0.833 139 D CB -0.116 40.732 40.800 0.079 0.000 0.961 139 D HN 0.231 nan 8.370 nan 0.000 0.470 140 T N 0.046 114.662 114.554 0.104 0.000 2.777 140 T HA -0.146 4.224 4.350 0.032 0.000 0.266 140 T C 1.662 176.407 174.700 0.074 0.000 1.040 140 T CA 0.594 62.719 62.100 0.042 0.000 1.141 140 T CB -0.238 68.591 68.868 -0.064 0.000 0.868 140 T HN 0.372 nan 8.240 nan 0.000 0.444 141 W N 1.937 123.230 121.300 -0.011 0.000 2.358 141 W HA -0.097 4.574 4.660 0.019 0.000 0.303 141 W C 2.473 179.003 176.519 0.018 0.000 1.208 141 W CA 1.083 58.426 57.345 -0.004 0.000 1.274 141 W CB -0.330 29.141 29.460 0.017 0.000 1.138 141 W HN 0.291 nan 8.180 nan 0.000 0.515 142 A N 0.860 123.723 122.820 0.072 0.000 1.972 142 A HA -0.082 4.257 4.320 0.032 0.000 0.219 142 A C 2.110 179.635 177.584 -0.098 0.000 1.169 142 A CA 2.338 54.362 52.037 -0.021 0.000 0.635 142 A CB -1.179 17.854 19.000 0.056 0.000 0.810 142 A HN 0.302 nan 8.150 nan 0.000 0.446 143 A N -0.735 122.040 122.820 -0.076 0.000 1.930 143 A HA -0.076 4.263 4.320 0.032 0.000 0.217 143 A C 2.155 179.649 177.584 -0.150 0.000 1.175 143 A CA 1.731 53.721 52.037 -0.078 0.000 0.627 143 A CB -0.453 18.529 19.000 -0.030 0.000 0.815 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 M N -0.343 119.099 119.600 -0.265 0.000 2.159 144 M HA -0.146 4.353 4.480 0.032 0.000 0.263 144 M C 1.827 177.866 176.300 -0.435 0.000 1.063 144 M CA 1.428 56.505 55.300 -0.370 0.000 1.110 144 M CB -1.376 30.858 32.600 -0.609 0.000 1.374 144 M HN 0.529 nan 8.290 nan 0.000 0.411 145 E N 0.114 120.022 120.200 -0.486 0.000 2.153 145 E HA -0.173 4.196 4.350 0.032 0.000 0.194 145 E C 1.926 178.449 176.600 -0.129 0.000 0.988 145 E CA 0.756 56.993 56.400 -0.272 0.000 0.811 145 E CB -0.014 29.635 29.700 -0.085 0.000 0.746 145 E HN 0.473 nan 8.360 nan 0.000 0.466 146 E N 0.554 120.686 120.200 -0.114 0.000 2.204 146 E HA -0.162 4.207 4.350 0.032 0.000 0.195 146 E C 2.192 178.731 176.600 -0.103 0.000 0.990 146 E CA 0.676 57.033 56.400 -0.071 0.000 0.821 146 E CB -0.045 29.620 29.700 -0.057 0.000 0.750 146 E HN 0.368 nan 8.360 nan 0.000 0.477 147 L N 0.299 121.433 121.223 -0.149 0.000 2.093 147 L HA -0.134 4.226 4.340 0.032 0.000 0.208 147 L C 2.514 179.271 176.870 -0.188 0.000 1.085 147 L CA 0.585 55.327 54.840 -0.163 0.000 0.755 147 L CB -0.505 41.448 42.059 -0.177 0.000 0.904 147 L HN -0.032 nan 8.230 nan 0.000 0.435 148 V N -0.212 119.546 119.914 -0.261 0.000 2.307 148 V HA -0.268 3.871 4.120 0.032 0.000 0.245 148 V C 2.060 178.043 176.094 -0.184 0.000 1.045 148 V CA 1.865 63.968 62.300 -0.329 0.000 1.024 148 V CB -0.570 30.807 31.823 -0.744 0.000 0.651 148 V HN 0.460 nan 8.190 nan 0.000 0.449 149 D N 0.146 120.494 120.400 -0.088 0.000 2.218 149 D HA -0.161 4.498 4.640 0.032 0.000 0.204 149 D C 1.821 178.102 176.300 -0.032 0.000 0.976 149 D CA 1.204 55.208 54.000 0.006 0.000 0.853 149 D CB -0.046 40.783 40.800 0.048 0.000 0.939 149 D HN 0.609 nan 8.370 nan 0.000 0.481 150 E N -0.475 119.686 120.200 -0.064 0.000 2.474 150 E HA 0.239 4.608 4.350 0.032 0.000 0.195 150 E C 1.145 177.699 176.600 -0.076 0.000 1.039 150 E CA 0.156 56.518 56.400 -0.063 0.000 0.881 150 E CB 0.684 30.344 29.700 -0.066 0.000 0.970 150 E HN 0.214 nan 8.360 nan 0.000 0.486 151 G N 1.360 110.103 108.800 -0.096 0.000 2.143 151 G HA2 -0.300 3.680 3.960 0.032 0.000 0.249 151 G HA3 -0.300 3.680 3.960 0.032 0.000 0.249 151 G C 0.881 175.723 174.900 -0.097 0.000 0.981 151 G CA 0.337 45.374 45.100 -0.106 0.000 0.665 151 G HN 0.275 nan 8.290 nan 0.000 0.528 152 L N -0.615 120.542 121.223 -0.111 0.000 2.156 152 L HA 0.219 4.578 4.340 0.032 0.000 0.208 152 L C 1.456 178.257 176.870 -0.115 0.000 1.095 152 L CA 1.702 56.471 54.840 -0.118 0.000 0.770 152 L CB -0.607 41.347 42.059 -0.174 0.000 0.914 152 L HN 0.640 nan 8.230 nan 0.000 0.439 153 V N -4.325 115.506 119.914 -0.137 0.000 2.971 153 V HA 0.322 4.462 4.120 0.032 0.000 0.309 153 V C 0.281 176.294 176.094 -0.136 0.000 1.130 153 V CA -0.973 61.255 62.300 -0.121 0.000 0.964 153 V CB 2.287 34.017 31.823 -0.156 0.000 1.029 153 V HN 0.030 nan 8.190 nan 0.000 0.427 154 K N 2.143 122.482 120.400 -0.100 0.000 2.314 154 K HA 0.650 4.989 4.320 0.032 0.000 0.198 154 K C 0.566 177.086 176.600 -0.134 0.000 1.045 154 K CA 1.174 57.382 56.287 -0.132 0.000 0.988 154 K CB 0.783 33.216 32.500 -0.111 0.000 0.783 154 K HN 1.052 nan 8.250 nan 0.000 0.484 155 A N 1.320 124.074 122.820 -0.110 0.000 2.572 155 A HA 0.628 4.967 4.320 0.032 0.000 0.295 155 A C -1.093 176.455 177.584 -0.060 0.000 1.072 155 A CA -0.955 51.038 52.037 -0.075 0.000 0.691 155 A CB 1.107 20.127 19.000 0.034 0.000 1.291 155 A HN 0.213 nan 8.150 nan 0.000 0.404 156 I N -1.096 119.444 120.570 -0.050 0.000 2.846 156 I HA 1.014 5.203 4.170 0.032 0.000 0.307 156 I C 0.193 176.427 176.117 0.196 0.000 1.053 156 I CA -0.863 60.425 61.300 -0.019 0.000 1.050 156 I CB 2.285 40.101 38.000 -0.306 0.000 1.239 156 I HN 0.969 nan 8.210 nan 0.000 0.439 157 G N 3.294 112.220 108.800 0.211 0.000 2.634 157 G HA2 0.637 4.616 3.960 0.032 0.000 0.309 157 G HA3 0.637 4.616 3.960 0.032 0.000 0.309 157 G C -1.297 173.631 174.900 0.048 0.000 1.299 157 G CA -0.717 44.493 45.100 0.183 0.000 0.798 157 G HN 0.929 nan 8.290 nan 0.000 0.490 158 I N -2.616 117.837 120.570 -0.195 0.000 3.145 158 I HA 0.901 5.090 4.170 0.032 0.000 0.313 158 I C -1.167 174.787 176.117 -0.271 0.000 1.122 158 I CA -1.107 59.907 61.300 -0.477 0.000 0.987 158 I CB 1.851 39.068 38.000 -1.304 0.000 1.236 158 I HN 0.677 nan 8.210 nan 0.000 0.453 159 S N 2.404 117.998 115.700 -0.178 0.000 2.572 159 S HA 0.441 4.931 4.470 0.032 0.000 0.274 159 S C -0.290 174.334 174.600 0.041 0.000 1.150 159 S CA -0.421 57.747 58.200 -0.053 0.000 0.944 159 S CB 0.669 63.793 63.200 -0.127 0.000 1.071 159 S HN 0.892 nan 8.310 nan 0.000 0.479 160 N N 1.373 120.089 118.700 0.028 0.000 2.741 160 N HA -0.149 4.610 4.740 0.032 0.000 0.250 160 N C -1.214 174.382 175.510 0.143 0.000 1.115 160 N CA 0.821 53.884 53.050 0.023 0.000 0.724 160 N CB -1.449 36.750 38.487 -0.480 0.000 1.090 160 N HN 0.454 nan 8.380 nan 0.000 0.558 161 F N 1.894 121.803 119.950 -0.069 0.000 2.411 161 F HA 0.257 4.801 4.527 0.028 0.000 0.350 161 F C 1.406 177.188 175.800 -0.031 0.000 1.114 161 F CA -1.226 56.729 58.000 -0.074 0.000 1.135 161 F CB 0.664 39.615 39.000 -0.081 0.000 1.120 161 F HN 0.082 nan 8.300 nan 0.000 0.495 162 N N 1.980 120.700 118.700 0.033 0.000 2.347 162 N HA -0.021 4.738 4.740 0.032 0.000 0.253 162 N C 1.197 176.659 175.510 -0.079 0.000 1.274 162 N CA -0.043 53.012 53.050 0.009 0.000 0.941 162 N CB 0.003 38.459 38.487 -0.052 0.000 1.200 162 N HN 0.664 nan 8.380 nan 0.000 0.514 163 H N -0.358 118.497 119.070 -0.358 0.000 2.462 163 H HA 0.022 4.600 4.556 0.035 0.000 0.292 163 H C 1.328 176.330 175.328 -0.544 0.000 1.049 163 H CA 1.012 56.661 56.048 -0.666 0.000 1.334 163 H CB -0.273 28.796 29.762 -1.156 0.000 1.404 163 H HN 0.509 nan 8.280 nan 0.000 0.544 164 L N 0.498 121.089 121.223 -1.054 0.000 2.093 164 L HA -0.162 4.197 4.340 0.032 0.000 0.208 164 L C 2.797 179.469 176.870 -0.330 0.000 1.085 164 L CA 1.353 55.767 54.840 -0.709 0.000 0.755 164 L CB -0.367 41.358 42.059 -0.557 0.000 0.904 164 L HN 0.283 nan 8.230 nan 0.000 0.435 165 Q N -0.702 118.960 119.800 -0.231 0.000 2.123 165 Q HA -0.123 4.237 4.340 0.032 0.000 0.199 165 Q C 2.348 178.401 176.000 0.089 0.000 0.966 165 Q CA 1.063 56.814 55.803 -0.087 0.000 0.845 165 Q CB -0.046 28.570 28.738 -0.203 0.000 0.907 165 Q HN 0.334 nan 8.270 nan 0.000 0.439 166 V N 0.943 120.909 119.914 0.087 0.000 2.343 166 V HA -0.250 3.890 4.120 0.032 0.000 0.247 166 V C 2.096 178.213 176.094 0.039 0.000 1.051 166 V CA 1.977 64.329 62.300 0.087 0.000 1.036 166 V CB -0.470 31.488 31.823 0.226 0.000 0.654 166 V HN 0.301 nan 8.190 nan 0.000 0.451 167 E N -0.113 120.103 120.200 0.028 0.000 2.118 167 E HA -0.232 4.138 4.350 0.032 0.000 0.195 167 E C 2.173 178.756 176.600 -0.028 0.000 0.992 167 E CA 1.479 57.898 56.400 0.032 0.000 0.804 167 E CB -0.245 29.429 29.700 -0.044 0.000 0.741 167 E HN 0.321 nan 8.360 nan 0.000 0.458 168 M N -0.209 119.357 119.600 -0.055 0.000 2.082 168 M HA -0.178 4.321 4.480 0.032 0.000 0.258 168 M C 2.344 178.609 176.300 -0.059 0.000 1.069 168 M CA 1.464 56.736 55.300 -0.047 0.000 1.102 168 M CB -0.862 31.715 32.600 -0.038 0.000 1.336 168 M HN 0.236 nan 8.290 nan 0.000 0.404 169 I N -0.228 120.274 120.570 -0.113 0.000 2.202 169 I HA -0.290 3.899 4.170 0.032 0.000 0.242 169 I C 2.320 178.321 176.117 -0.192 0.000 1.091 169 I CA 0.886 62.036 61.300 -0.250 0.000 1.368 169 I CB -0.377 37.278 38.000 -0.575 0.000 1.058 169 I HN 0.226 nan 8.210 nan 0.000 0.410 170 L N 0.584 121.725 121.223 -0.136 0.000 2.127 170 L HA -0.199 4.161 4.340 0.032 0.000 0.211 170 L C 1.386 178.234 176.870 -0.037 0.000 1.089 170 L CA 1.213 56.006 54.840 -0.077 0.000 0.757 170 L CB -0.636 41.404 42.059 -0.033 0.000 0.899 170 L HN 0.360 nan 8.230 nan 0.000 0.434 171 N N -0.093 118.590 118.700 -0.028 0.000 2.268 171 N HA 0.007 4.767 4.740 0.032 0.000 0.204 171 N C 0.353 175.860 175.510 -0.004 0.000 1.124 171 N CA 0.188 53.232 53.050 -0.009 0.000 0.838 171 N CB 0.173 38.657 38.487 -0.004 0.000 0.994 171 N HN 0.235 nan 8.380 nan 0.000 0.489 172 K N 2.624 123.022 120.400 -0.004 0.000 2.402 172 K HA 0.104 4.443 4.320 0.032 0.000 0.285 172 K C -2.379 174.236 176.600 0.026 0.000 1.054 172 K CA -1.191 55.107 56.287 0.020 0.000 1.001 172 K CB 0.475 33.001 32.500 0.044 0.000 0.946 172 K HN -0.103 nan 8.250 nan 0.000 0.473 173 P HA 0.021 nan 4.420 nan 0.000 0.265 173 P C 0.252 177.568 177.300 0.028 0.000 1.193 173 P CA 0.458 63.569 63.100 0.020 0.000 0.765 173 P CB 0.662 32.372 31.700 0.016 0.000 0.823 174 G N 1.362 110.174 108.800 0.020 0.000 2.153 174 G HA2 -0.277 3.702 3.960 0.032 0.000 0.252 174 G HA3 -0.277 3.702 3.960 0.032 0.000 0.252 174 G C -0.011 174.909 174.900 0.034 0.000 0.994 174 G CA -0.128 44.984 45.100 0.019 0.000 0.698 174 G HN 0.627 nan 8.290 nan 0.000 0.521 175 L N -0.151 121.101 121.223 0.049 0.000 2.559 175 L HA 0.345 4.704 4.340 0.032 0.000 0.282 175 L C 1.446 178.339 176.870 0.038 0.000 1.232 175 L CA 0.876 55.772 54.840 0.093 0.000 0.885 175 L CB 0.502 42.610 42.059 0.081 0.000 1.131 175 L HN 0.097 nan 8.230 nan 0.000 0.498 176 K N 4.156 124.581 120.400 0.042 0.000 2.287 176 K HA 0.164 4.503 4.320 0.032 0.000 0.199 176 K C -0.600 175.725 176.600 -0.460 0.000 1.061 176 K CA 0.908 57.069 56.287 -0.210 0.000 0.976 176 K CB 0.178 32.529 32.500 -0.247 0.000 0.898 176 K HN 0.559 nan 8.250 nan 0.000 0.492 177 Y N 1.101 121.508 120.300 0.178 0.000 2.406 177 Y HA 0.343 4.910 4.550 0.029 0.000 0.340 177 Y C -0.035 176.076 175.900 0.352 0.000 0.975 177 Y CA -0.991 57.231 58.100 0.204 0.000 1.056 177 Y CB 1.671 40.213 38.460 0.136 0.000 1.210 177 Y HN -0.315 nan 8.280 nan 0.000 0.448 178 K N 4.456 125.055 120.400 0.331 0.000 2.295 178 K HA 0.256 4.596 4.320 0.032 0.000 0.270 178 K C -2.496 174.268 176.600 0.273 0.000 1.011 178 K CA -1.675 54.730 56.287 0.197 0.000 0.953 178 K CB 0.320 32.864 32.500 0.073 0.000 0.956 178 K HN 0.289 nan 8.250 nan 0.000 0.477 179 P HA -0.079 nan 4.420 nan 0.000 0.265 179 P C -0.491 176.857 177.300 0.079 0.000 1.193 179 P CA 0.295 63.445 63.100 0.082 0.000 0.765 179 P CB 0.935 32.460 31.700 -0.292 0.000 0.823 180 A N 3.479 126.374 122.820 0.124 0.000 1.975 180 A HA 0.169 4.509 4.320 0.032 0.000 0.215 180 A C 0.709 178.316 177.584 0.039 0.000 1.170 180 A CA 1.196 53.282 52.037 0.081 0.000 0.656 180 A CB 0.056 19.117 19.000 0.103 0.000 0.821 180 A HN 0.430 nan 8.150 nan 0.000 0.449 181 V N -0.108 119.825 119.914 0.030 0.000 2.888 181 V HA 0.308 4.447 4.120 0.032 0.000 0.309 181 V C -1.000 175.078 176.094 -0.027 0.000 1.114 181 V CA -0.911 61.396 62.300 0.012 0.000 0.940 181 V CB 1.958 33.807 31.823 0.043 0.000 1.021 181 V HN 0.492 nan 8.190 nan 0.000 0.426 182 N N 2.588 121.275 118.700 -0.022 0.000 2.442 182 N HA 0.379 5.138 4.740 0.032 0.000 0.274 182 N C -0.910 174.604 175.510 0.007 0.000 1.002 182 N CA -0.454 52.577 53.050 -0.033 0.000 0.910 182 N CB 1.593 40.078 38.487 -0.005 0.000 1.244 182 N HN 0.805 nan 8.380 nan 0.000 0.492 183 Q N 5.868 125.681 119.800 0.021 0.000 2.340 183 Q HA 0.409 4.769 4.340 0.032 0.000 0.259 183 Q C -0.865 175.194 176.000 0.097 0.000 0.964 183 Q CA -0.560 55.294 55.803 0.084 0.000 0.900 183 Q CB 0.690 29.500 28.738 0.121 0.000 1.228 183 Q HN 0.673 nan 8.270 nan 0.000 0.449 184 I N -0.278 120.273 120.570 -0.032 0.000 2.934 184 I HA 0.556 4.745 4.170 0.032 0.000 0.306 184 I C -0.599 175.041 176.117 -0.794 0.000 1.110 184 I CA -1.252 59.886 61.300 -0.271 0.000 1.019 184 I CB 2.066 39.989 38.000 -0.128 0.000 1.227 184 I HN 0.530 nan 8.210 nan 0.000 0.434 185 E N 2.304 121.770 120.200 -1.224 0.000 2.414 185 E HA 0.260 4.629 4.350 0.032 0.000 0.263 185 E C -1.473 174.840 176.600 -0.478 0.000 1.000 185 E CA -0.086 55.695 56.400 -1.032 0.000 0.914 185 E CB 0.954 30.312 29.700 -0.570 0.000 0.948 185 E HN 0.729 nan 8.360 nan 0.000 0.444 186 C N 6.814 125.929 119.300 -0.309 0.000 2.989 186 C HA 0.493 4.972 4.460 0.032 0.000 0.397 186 C C -1.495 173.421 174.990 -0.123 0.000 1.022 186 C CA -0.330 58.519 59.018 -0.281 0.000 1.232 186 C CB 0.370 28.007 27.740 -0.172 0.000 1.638 186 C HN 0.983 nan 8.230 nan 0.000 0.534 187 H N 2.350 121.494 119.070 0.123 0.000 2.887 187 H HA 0.346 4.922 4.556 0.032 0.000 0.290 187 H C -2.879 172.594 175.328 0.241 0.000 1.429 187 H CA -1.071 55.090 56.048 0.188 0.000 1.137 187 H CB 0.541 30.369 29.762 0.109 0.000 1.824 187 H HN 0.110 nan 8.280 nan 0.000 0.520 188 P HA -0.112 nan 4.420 nan 0.000 0.221 188 P C 0.653 178.187 177.300 0.391 0.000 1.145 188 P CA 1.383 64.602 63.100 0.198 0.000 0.795 188 P CB -0.093 31.567 31.700 -0.067 0.000 0.775 189 Y N -1.838 118.748 120.300 0.477 0.000 2.544 189 Y HA 0.292 4.861 4.550 0.032 0.000 0.286 189 Y C 1.092 177.216 175.900 0.374 0.000 1.141 189 Y CA -0.438 57.927 58.100 0.442 0.000 1.299 189 Y CB -0.433 38.346 38.460 0.531 0.000 1.030 189 Y HN -0.108 nan 8.280 nan 0.000 0.543 190 L N 0.429 121.823 121.223 0.285 0.000 2.492 190 L HA 0.293 4.652 4.340 0.032 0.000 0.259 190 L C 0.821 177.635 176.870 -0.092 0.000 1.229 190 L CA 0.061 54.894 54.840 -0.012 0.000 0.903 190 L CB 0.386 42.294 42.059 -0.251 0.000 1.114 190 L HN 0.064 nan 8.230 nan 0.000 0.494 191 T N -2.036 112.544 114.554 0.042 0.000 3.081 191 T HA 0.038 4.407 4.350 0.032 0.000 0.255 191 T C 0.685 175.370 174.700 -0.025 0.000 1.113 191 T CA 0.381 62.511 62.100 0.050 0.000 1.082 191 T CB -0.097 68.850 68.868 0.132 0.000 0.939 191 T HN 0.540 nan 8.240 nan 0.000 0.506 192 Q N 0.417 120.195 119.800 -0.037 0.000 2.494 192 Q HA -0.222 4.138 4.340 0.032 0.000 0.272 192 Q C 0.753 176.720 176.000 -0.055 0.000 1.145 192 Q CA 0.985 56.761 55.803 -0.046 0.000 0.943 192 Q CB -1.816 26.883 28.738 -0.066 0.000 1.338 192 Q HN 0.766 nan 8.270 nan 0.000 0.492 193 E N 0.647 120.809 120.200 -0.065 0.000 2.058 193 E HA -0.188 4.182 4.350 0.032 0.000 0.194 193 E C 1.585 178.101 176.600 -0.141 0.000 0.997 193 E CA 1.320 57.667 56.400 -0.088 0.000 0.801 193 E CB 0.006 29.661 29.700 -0.076 0.000 0.746 193 E HN 0.448 nan 8.360 nan 0.000 0.450 194 K N 0.357 120.605 120.400 -0.254 0.000 2.062 194 K HA -0.102 4.237 4.320 0.032 0.000 0.205 194 K C 2.192 178.632 176.600 -0.267 0.000 1.051 194 K CA 0.547 56.530 56.287 -0.507 0.000 0.941 194 K CB -0.114 31.699 32.500 -1.144 0.000 0.719 194 K HN 0.009 nan 8.250 nan 0.000 0.440 195 L N 1.548 122.770 121.223 -0.003 0.000 2.093 195 L HA -0.062 4.298 4.340 0.032 0.000 0.208 195 L C 1.837 178.816 176.870 0.182 0.000 1.085 195 L CA 1.385 56.384 54.840 0.266 0.000 0.755 195 L CB -0.197 42.011 42.059 0.249 0.000 0.904 195 L HN 0.110 nan 8.230 nan 0.000 0.435 196 I N -1.002 119.602 120.570 0.057 0.000 2.202 196 I HA -0.270 3.919 4.170 0.032 0.000 0.242 196 I C 2.564 178.695 176.117 0.024 0.000 1.091 196 I CA 1.147 62.461 61.300 0.022 0.000 1.368 196 I CB -0.426 37.550 38.000 -0.039 0.000 1.058 196 I HN 0.401 nan 8.210 nan 0.000 0.410 197 Q N 0.581 120.381 119.800 0.000 0.000 2.077 197 Q HA -0.295 4.064 4.340 0.032 0.000 0.206 197 Q C 2.257 178.290 176.000 0.055 0.000 0.989 197 Q CA 2.249 58.050 55.803 -0.004 0.000 0.853 197 Q CB -0.519 28.192 28.738 -0.045 0.000 0.907 197 Q HN 0.582 nan 8.270 nan 0.000 0.418 198 Y N 0.428 120.742 120.300 0.022 0.000 2.097 198 Y HA -0.289 4.280 4.550 0.031 0.000 0.282 198 Y C 2.571 178.510 175.900 0.066 0.000 1.152 198 Y CA 2.114 60.270 58.100 0.093 0.000 1.136 198 Y CB -0.758 37.843 38.460 0.235 0.000 0.975 198 Y HN 0.235 nan 8.280 nan 0.000 0.498 199 C N 0.756 120.113 119.300 0.095 0.000 2.432 199 C HA -0.207 4.272 4.460 0.032 0.000 0.277 199 C C 2.612 177.529 174.990 -0.121 0.000 1.249 199 C CA 1.548 60.541 59.018 -0.041 0.000 1.725 199 C CB -1.204 26.582 27.740 0.077 0.000 2.028 199 C HN 0.653 nan 8.230 nan 0.000 0.477 200 Q N 0.908 120.666 119.800 -0.070 0.000 2.224 200 Q HA -0.139 4.221 4.340 0.032 0.000 0.203 200 Q C 2.309 178.251 176.000 -0.096 0.000 0.970 200 Q CA 1.777 57.536 55.803 -0.073 0.000 0.865 200 Q CB -0.280 28.425 28.738 -0.055 0.000 0.922 200 Q HN 0.858 nan 8.270 nan 0.000 0.445 201 S N 0.326 115.953 115.700 -0.121 0.000 2.447 201 S HA -0.031 4.458 4.470 0.032 0.000 0.233 201 S C 1.420 175.923 174.600 -0.163 0.000 1.006 201 S CA 0.607 58.733 58.200 -0.123 0.000 0.957 201 S CB 0.151 63.288 63.200 -0.105 0.000 0.773 201 S HN 0.094 nan 8.310 nan 0.000 0.507 202 K N 0.903 121.158 120.400 -0.241 0.000 2.397 202 K HA 0.340 4.680 4.320 0.032 0.000 0.202 202 K C 1.128 177.645 176.600 -0.138 0.000 1.022 202 K CA 0.398 56.551 56.287 -0.224 0.000 1.141 202 K CB -0.184 32.098 32.500 -0.363 0.000 0.857 202 K HN 0.526 nan 8.250 nan 0.000 0.514 203 G N 1.914 110.651 108.800 -0.105 0.000 2.176 203 G HA2 -0.257 3.723 3.960 0.032 0.000 0.252 203 G HA3 -0.257 3.723 3.960 0.032 0.000 0.252 203 G C -0.016 174.852 174.900 -0.054 0.000 1.024 203 G CA -0.057 45.004 45.100 -0.065 0.000 0.755 203 G HN 0.327 nan 8.290 nan 0.000 0.507 204 I N 0.636 121.165 120.570 -0.069 0.000 2.339 204 I HA 0.354 4.543 4.170 0.032 0.000 0.290 204 I C 0.790 176.886 176.117 -0.034 0.000 0.994 204 I CA -1.128 60.144 61.300 -0.047 0.000 1.191 204 I CB 1.739 39.705 38.000 -0.057 0.000 1.343 204 I HN -0.123 nan 8.210 nan 0.000 0.458 205 V N 7.413 127.314 119.914 -0.022 0.000 2.686 205 V HA 0.145 4.285 4.120 0.032 0.000 0.295 205 V C 0.252 176.337 176.094 -0.015 0.000 1.055 205 V CA -0.336 61.949 62.300 -0.024 0.000 1.050 205 V CB 1.604 33.411 31.823 -0.026 0.000 0.984 205 V HN 0.380 nan 8.190 nan 0.000 0.482 206 V N 4.119 124.022 119.914 -0.019 0.000 2.435 206 V HA 0.384 4.523 4.120 0.032 0.000 0.290 206 V C 0.265 176.357 176.094 -0.003 0.000 1.030 206 V CA -0.392 61.902 62.300 -0.010 0.000 0.881 206 V CB 1.906 33.716 31.823 -0.021 0.000 0.983 206 V HN 0.960 nan 8.190 nan 0.000 0.445 207 T N 4.301 118.870 114.554 0.025 0.000 2.767 207 T HA 0.602 4.971 4.350 0.032 0.000 0.284 207 T C 0.169 174.897 174.700 0.047 0.000 0.973 207 T CA -0.225 61.911 62.100 0.060 0.000 0.996 207 T CB 1.425 70.368 68.868 0.125 0.000 0.927 207 T HN 0.884 nan 8.240 nan 0.000 0.456 208 A N 3.873 126.714 122.820 0.034 0.000 2.302 208 A HA 0.605 4.945 4.320 0.032 0.000 0.295 208 A C -0.335 177.327 177.584 0.130 0.000 1.235 208 A CA -0.642 51.402 52.037 0.013 0.000 0.876 208 A CB -0.293 18.700 19.000 -0.011 0.000 1.133 208 A HN 0.811 nan 8.150 nan 0.000 0.533 209 Y N 0.909 121.274 120.300 0.110 0.000 2.519 209 Y HA 0.588 5.156 4.550 0.031 0.000 0.324 209 Y C 0.571 176.602 175.900 0.218 0.000 1.214 209 Y CA -1.560 56.636 58.100 0.160 0.000 1.260 209 Y CB 0.277 38.840 38.460 0.171 0.000 1.311 209 Y HN 0.756 nan 8.280 nan 0.000 0.505 210 S N 1.343 117.388 115.700 0.574 0.000 3.559 210 S HA -0.128 4.361 4.470 0.032 0.000 0.369 210 S C -1.771 173.028 174.600 0.333 0.000 0.987 210 S CA 0.665 59.131 58.200 0.444 0.000 1.187 210 S CB -1.308 62.229 63.200 0.563 0.000 0.914 210 S HN 0.847 nan 8.310 nan 0.000 0.480 211 P HA -0.010 nan 4.420 nan 0.000 0.223 211 P C 0.900 178.289 177.300 0.148 0.000 1.151 211 P CA 0.773 64.005 63.100 0.219 0.000 0.787 211 P CB -0.013 31.786 31.700 0.164 0.000 0.788 212 L N -1.819 119.463 121.223 0.098 0.000 2.628 212 L HA 0.401 4.760 4.340 0.032 0.000 0.229 212 L C 1.435 178.295 176.870 -0.016 0.000 1.137 212 L CA 0.475 55.334 54.840 0.032 0.000 0.909 212 L CB -0.752 41.328 42.059 0.034 0.000 1.137 212 L HN 0.054 nan 8.230 nan 0.000 0.470 213 G N -0.299 108.481 108.800 -0.034 0.000 2.141 213 G HA2 -0.327 3.653 3.960 0.032 0.000 0.242 213 G HA3 -0.327 3.653 3.960 0.032 0.000 0.242 213 G C 0.531 175.459 174.900 0.047 0.000 0.982 213 G CA 0.269 45.323 45.100 -0.076 0.000 0.662 213 G HN 0.290 nan 8.290 nan 0.000 0.527 214 S N -0.051 115.681 115.700 0.053 0.000 3.477 214 S HA -0.162 4.327 4.470 0.032 0.000 0.371 214 S C 0.164 174.715 174.600 -0.080 0.000 0.965 214 S CA 1.200 59.396 58.200 -0.007 0.000 1.239 214 S CB -0.351 62.907 63.200 0.097 0.000 0.918 214 S HN 0.685 nan 8.310 nan 0.000 0.498 215 P HA -0.104 nan 4.420 nan 0.000 0.221 215 P C 0.830 178.045 177.300 -0.141 0.000 1.145 215 P CA 1.543 64.606 63.100 -0.062 0.000 0.795 215 P CB -0.165 31.509 31.700 -0.043 0.000 0.775 216 D N -0.365 119.898 120.400 -0.229 0.000 2.339 216 D HA -0.054 4.605 4.640 0.032 0.000 0.217 216 D C 0.754 176.769 176.300 -0.475 0.000 1.050 216 D CA -0.216 53.599 54.000 -0.308 0.000 0.856 216 D CB -0.748 39.862 40.800 -0.318 0.000 0.922 216 D HN 0.258 nan 8.370 nan 0.000 0.518 217 R N 1.337 121.509 120.500 -0.546 0.000 2.585 217 R HA 0.071 4.431 4.340 0.032 0.000 0.275 217 R C -1.627 174.206 176.300 -0.778 0.000 1.018 217 R CA -0.695 54.895 56.100 -0.849 0.000 1.072 217 R CB -0.329 29.437 30.300 -0.891 0.000 0.953 217 R HN -0.079 nan 8.270 nan 0.000 0.419 218 P HA -0.098 nan 4.420 nan 0.000 0.230 218 P C 0.070 177.293 177.300 -0.127 0.000 1.158 218 P CA 0.866 63.779 63.100 -0.311 0.000 0.769 218 P CB -0.051 31.589 31.700 -0.101 0.000 0.807 219 W N -0.889 120.453 121.300 0.071 0.000 3.239 219 W HA 0.685 5.366 4.660 0.034 0.000 0.368 219 W C 0.119 176.684 176.519 0.077 0.000 1.154 219 W CA -1.002 56.382 57.345 0.065 0.000 1.860 219 W CB -1.138 28.364 29.460 0.070 0.000 1.094 219 W HN -0.136 nan 8.180 nan 0.000 0.643 220 A N 2.285 125.091 122.820 -0.023 0.000 2.520 220 A HA 0.350 4.689 4.320 0.032 0.000 0.235 220 A C 0.300 177.966 177.584 0.136 0.000 1.065 220 A CA -0.006 52.081 52.037 0.084 0.000 0.764 220 A CB 0.244 19.237 19.000 -0.012 0.000 1.002 220 A HN 0.399 nan 8.150 nan 0.000 0.502 221 K N 3.268 123.776 120.400 0.179 0.000 2.207 221 K HA 0.405 4.745 4.320 0.032 0.000 0.255 221 K C -2.052 174.612 176.600 0.107 0.000 0.941 221 K CA -1.898 54.473 56.287 0.139 0.000 0.825 221 K CB 1.637 34.231 32.500 0.156 0.000 1.119 221 K HN 0.390 nan 8.250 nan 0.000 0.430 222 P HA -0.255 nan 4.420 nan 0.000 0.216 222 P C 0.656 177.976 177.300 0.033 0.000 1.150 222 P CA 1.484 64.609 63.100 0.042 0.000 0.837 222 P CB 0.254 31.970 31.700 0.027 0.000 0.786 223 E N -0.278 119.945 120.200 0.038 0.000 2.502 223 E HA -0.022 4.348 4.350 0.032 0.000 0.194 223 E C -0.235 176.363 176.600 -0.003 0.000 1.062 223 E CA 0.209 56.615 56.400 0.010 0.000 0.867 223 E CB -0.669 29.039 29.700 0.013 0.000 0.888 223 E HN 0.186 nan 8.360 nan 0.000 0.510 224 D N 3.286 123.722 120.400 0.060 0.000 2.372 224 D HA 0.194 4.853 4.640 0.032 0.000 0.243 224 D C -2.159 174.055 176.300 -0.142 0.000 1.121 224 D CA -1.694 52.345 54.000 0.066 0.000 0.898 224 D CB 0.567 41.593 40.800 0.377 0.000 1.202 224 D HN 0.019 nan 8.370 nan 0.000 0.428 225 P HA -0.003 nan 4.420 nan 0.000 0.265 225 P C -0.608 176.606 177.300 -0.144 0.000 1.187 225 P CA 0.149 62.916 63.100 -0.555 0.000 0.766 225 P CB 0.488 31.443 31.700 -1.243 0.000 0.820 226 S N 2.972 118.685 115.700 0.023 0.000 2.669 226 S HA 0.265 4.755 4.470 0.032 0.000 0.315 226 S C 1.022 175.701 174.600 0.131 0.000 1.106 226 S CA -0.675 57.587 58.200 0.104 0.000 1.107 226 S CB -0.254 62.968 63.200 0.037 0.000 0.990 226 S HN 0.287 nan 8.310 nan 0.000 0.471 227 L N 4.273 125.544 121.223 0.080 0.000 2.012 227 L HA -0.116 4.244 4.340 0.032 0.000 0.210 227 L C 2.151 178.990 176.870 -0.052 0.000 1.073 227 L CA 1.538 56.303 54.840 -0.125 0.000 0.748 227 L CB -0.345 41.537 42.059 -0.295 0.000 0.891 227 L HN 0.663 nan 8.230 nan 0.000 0.431 228 L N -0.754 120.454 121.223 -0.024 0.000 2.275 228 L HA -0.174 4.185 4.340 0.032 0.000 0.215 228 L C 1.782 178.646 176.870 -0.009 0.000 1.119 228 L CA 1.007 55.837 54.840 -0.016 0.000 0.790 228 L CB -0.218 41.835 42.059 -0.010 0.000 0.919 228 L HN 0.309 nan 8.230 nan 0.000 0.443 229 E N -1.356 118.843 120.200 -0.003 0.000 2.476 229 E HA -0.015 4.354 4.350 0.032 0.000 0.196 229 E C 0.054 176.648 176.600 -0.010 0.000 1.029 229 E CA -0.275 56.121 56.400 -0.006 0.000 0.896 229 E CB 0.274 29.969 29.700 -0.007 0.000 1.012 229 E HN 0.186 nan 8.360 nan 0.000 0.475 230 D N 2.172 122.571 120.400 -0.003 0.000 2.358 230 D HA -0.010 4.649 4.640 0.032 0.000 0.258 230 D C -1.363 174.918 176.300 -0.030 0.000 1.223 230 D CA -1.977 52.015 54.000 -0.014 0.000 0.886 230 D CB 1.247 42.055 40.800 0.014 0.000 1.120 230 D HN -0.030 nan 8.370 nan 0.000 0.482 231 P HA -0.098 nan 4.420 nan 0.000 0.223 231 P C 1.037 178.324 177.300 -0.021 0.000 1.151 231 P CA 0.737 63.819 63.100 -0.030 0.000 0.787 231 P CB 0.425 32.103 31.700 -0.037 0.000 0.788 232 R N -0.417 120.055 120.500 -0.046 0.000 2.115 232 R HA 0.061 4.420 4.340 0.032 0.000 0.226 232 R C 2.496 178.846 176.300 0.082 0.000 1.100 232 R CA 1.005 57.105 56.100 0.000 0.000 0.980 232 R CB -0.604 29.632 30.300 -0.107 0.000 0.875 232 R HN 0.259 nan 8.270 nan 0.000 0.445 233 I N 0.682 121.287 120.570 0.057 0.000 2.406 233 I HA -0.160 4.029 4.170 0.032 0.000 0.249 233 I C 1.910 178.055 176.117 0.046 0.000 1.122 233 I CA 1.017 62.364 61.300 0.078 0.000 1.431 233 I CB -0.157 37.870 38.000 0.043 0.000 1.087 233 I HN 0.052 nan 8.210 nan 0.000 0.424 234 K N 1.295 121.708 120.400 0.023 0.000 2.103 234 K HA -0.155 4.184 4.320 0.032 0.000 0.207 234 K C 2.264 178.878 176.600 0.023 0.000 1.048 234 K CA 1.557 57.852 56.287 0.015 0.000 0.930 234 K CB -0.229 32.272 32.500 0.001 0.000 0.716 234 K HN 0.319 nan 8.250 nan 0.000 0.444 235 A N 1.246 124.083 122.820 0.030 0.000 1.898 235 A HA -0.119 4.221 4.320 0.032 0.000 0.216 235 A C 2.086 179.698 177.584 0.046 0.000 1.181 235 A CA 1.179 53.233 52.037 0.029 0.000 0.620 235 A CB -0.491 18.527 19.000 0.030 0.000 0.819 235 A HN 0.169 nan 8.150 nan 0.000 0.442 236 I N -0.162 120.456 120.570 0.079 0.000 2.286 236 I HA -0.268 3.921 4.170 0.032 0.000 0.248 236 I C 2.910 179.140 176.117 0.188 0.000 1.115 236 I CA 1.009 62.388 61.300 0.131 0.000 1.392 236 I CB -0.269 37.812 38.000 0.136 0.000 1.065 236 I HN 0.351 nan 8.210 nan 0.000 0.418 237 A N 0.710 123.596 122.820 0.110 0.000 1.898 237 A HA -0.106 4.234 4.320 0.032 0.000 0.216 237 A C 2.554 180.164 177.584 0.042 0.000 1.181 237 A CA 1.660 53.743 52.037 0.076 0.000 0.620 237 A CB -0.793 18.218 19.000 0.019 0.000 0.819 237 A HN 0.408 nan 8.150 nan 0.000 0.442 238 A N 0.712 123.543 122.820 0.019 0.000 1.933 238 A HA -0.180 4.159 4.320 0.032 0.000 0.218 238 A C 2.123 179.690 177.584 -0.029 0.000 1.175 238 A CA 1.935 53.966 52.037 -0.010 0.000 0.628 238 A CB -0.455 18.538 19.000 -0.011 0.000 0.814 238 A HN 0.631 nan 8.150 nan 0.000 0.444 239 K N -1.109 119.266 120.400 -0.043 0.000 2.365 239 K HA -0.144 4.196 4.320 0.032 0.000 0.199 239 K C 0.756 177.213 176.600 -0.238 0.000 1.045 239 K CA 1.372 57.577 56.287 -0.137 0.000 0.962 239 K CB -0.369 32.033 32.500 -0.163 0.000 0.759 239 K HN 0.651 nan 8.250 nan 0.000 0.469 240 H N 1.242 120.288 119.070 -0.039 0.000 2.586 240 H HA 0.149 4.724 4.556 0.033 0.000 0.273 240 H C -0.196 175.043 175.328 -0.148 0.000 0.997 240 H CA -0.097 55.908 56.048 -0.072 0.000 1.177 240 H CB 0.291 30.001 29.762 -0.086 0.000 1.471 240 H HN 0.265 nan 8.280 nan 0.000 0.538 241 N N 1.817 120.496 118.700 -0.035 0.000 2.725 241 N HA -0.164 4.596 4.740 0.032 0.000 0.251 241 N C -0.392 175.040 175.510 -0.131 0.000 1.031 241 N CA 0.881 53.892 53.050 -0.066 0.000 0.720 241 N CB -0.427 38.029 38.487 -0.051 0.000 0.930 241 N HN 0.396 nan 8.380 nan 0.000 0.543 242 K N -0.311 119.990 120.400 -0.165 0.000 2.433 242 K HA 0.481 4.820 4.320 0.032 0.000 0.252 242 K C 0.697 177.215 176.600 -0.137 0.000 1.015 242 K CA -0.428 55.704 56.287 -0.259 0.000 0.860 242 K CB 1.411 33.544 32.500 -0.611 0.000 1.359 242 K HN 0.193 nan 8.250 nan 0.000 0.452 243 T N -2.294 112.195 114.554 -0.108 0.000 2.847 243 T HA 0.142 4.512 4.350 0.032 0.000 0.279 243 T C 1.264 175.949 174.700 -0.025 0.000 0.984 243 T CA -0.202 61.870 62.100 -0.047 0.000 0.988 243 T CB 0.724 69.578 68.868 -0.024 0.000 1.040 243 T HN 0.431 nan 8.240 nan 0.000 0.528 244 T N 1.286 115.837 114.554 -0.006 0.000 2.720 244 T HA -0.078 4.291 4.350 0.032 0.000 0.268 244 T C 2.361 177.072 174.700 0.019 0.000 1.037 244 T CA 1.564 63.669 62.100 0.007 0.000 1.144 244 T CB -0.892 67.977 68.868 0.001 0.000 0.864 244 T HN 0.804 nan 8.240 nan 0.000 0.444 245 A N 1.254 124.086 122.820 0.020 0.000 1.902 245 A HA -0.190 4.149 4.320 0.032 0.000 0.217 245 A C 2.273 179.894 177.584 0.061 0.000 1.181 245 A CA 1.641 53.701 52.037 0.038 0.000 0.623 245 A CB -0.644 18.380 19.000 0.039 0.000 0.818 245 A HN 0.557 nan 8.150 nan 0.000 0.443 246 Q N -0.672 119.162 119.800 0.057 0.000 2.124 246 Q HA -0.100 4.259 4.340 0.032 0.000 0.202 246 Q C 2.127 178.255 176.000 0.214 0.000 0.977 246 Q CA 1.552 57.416 55.803 0.103 0.000 0.850 246 Q CB -0.304 28.440 28.738 0.010 0.000 0.901 246 Q HN 0.495 nan 8.270 nan 0.000 0.429 247 V N 0.957 120.968 119.914 0.161 0.000 2.358 247 V HA -0.244 3.896 4.120 0.032 0.000 0.246 247 V C 2.102 178.277 176.094 0.136 0.000 1.047 247 V CA 1.480 63.894 62.300 0.190 0.000 1.035 247 V CB -0.387 31.498 31.823 0.103 0.000 0.658 247 V HN 0.357 nan 8.190 nan 0.000 0.452 248 L N -0.933 120.349 121.223 0.099 0.000 2.201 248 L HA -0.125 4.234 4.340 0.032 0.000 0.212 248 L C 2.189 179.144 176.870 0.142 0.000 1.105 248 L CA 1.413 56.321 54.840 0.114 0.000 0.775 248 L CB -0.318 41.781 42.059 0.068 0.000 0.913 248 L HN 0.298 nan 8.230 nan 0.000 0.440 249 I N -1.036 119.590 120.570 0.094 0.000 2.480 249 I HA -0.158 4.031 4.170 0.032 0.000 0.251 249 I C 2.623 178.720 176.117 -0.034 0.000 1.124 249 I CA 0.392 61.715 61.300 0.039 0.000 1.444 249 I CB -0.063 37.949 38.000 0.021 0.000 1.098 249 I HN 0.103 nan 8.210 nan 0.000 0.428 250 R N 1.057 121.531 120.500 -0.044 0.000 2.152 250 R HA -0.205 4.155 4.340 0.032 0.000 0.232 250 R C 2.100 178.332 176.300 -0.114 0.000 1.117 250 R CA 1.465 57.444 56.100 -0.202 0.000 0.981 250 R CB -0.736 29.333 30.300 -0.386 0.000 0.870 250 R HN 0.299 nan 8.270 nan 0.000 0.451 251 F N 2.349 122.218 119.950 -0.135 0.000 2.051 251 F HA -0.000 4.546 4.527 0.032 0.000 0.296 251 F C -1.018 174.722 175.800 -0.101 0.000 1.122 251 F CA 0.883 58.819 58.000 -0.107 0.000 1.201 251 F CB -1.101 37.867 39.000 -0.055 0.000 0.978 251 F HN 0.067 nan 8.300 nan 0.000 0.472 252 P HA -0.178 nan 4.420 nan 0.000 0.220 252 P C 1.942 179.085 177.300 -0.260 0.000 1.148 252 P CA 1.828 64.695 63.100 -0.388 0.000 0.803 252 P CB -0.397 31.180 31.700 -0.205 0.000 0.782 253 M N -0.464 119.009 119.600 -0.211 0.000 2.149 253 M HA -0.177 4.322 4.480 0.032 0.000 0.261 253 M C 2.141 178.323 176.300 -0.197 0.000 1.064 253 M CA 1.845 57.022 55.300 -0.205 0.000 1.102 253 M CB -0.817 31.618 32.600 -0.274 0.000 1.369 253 M HN -0.015 nan 8.290 nan 0.000 0.408 254 Q N -0.344 119.328 119.800 -0.214 0.000 2.444 254 Q HA 0.002 4.362 4.340 0.032 0.000 0.206 254 Q C 1.015 176.910 176.000 -0.176 0.000 0.948 254 Q CA 0.376 56.072 55.803 -0.178 0.000 0.946 254 Q CB 0.184 28.828 28.738 -0.157 0.000 1.027 254 Q HN 0.509 nan 8.270 nan 0.000 0.513 255 R N 0.273 120.638 120.500 -0.225 0.000 2.427 255 R HA 0.090 4.449 4.340 0.032 0.000 0.262 255 R C -0.022 176.184 176.300 -0.156 0.000 0.943 255 R CA -0.153 55.820 56.100 -0.213 0.000 1.081 255 R CB 0.117 30.225 30.300 -0.320 0.000 1.166 255 R HN 0.107 nan 8.270 nan 0.000 0.534 256 N N 1.084 119.704 118.700 -0.135 0.000 2.758 256 N HA -0.157 4.602 4.740 0.032 0.000 0.248 256 N C -1.168 174.285 175.510 -0.095 0.000 1.076 256 N CA 0.569 53.558 53.050 -0.101 0.000 0.696 256 N CB -1.046 37.393 38.487 -0.081 0.000 0.979 256 N HN 0.234 nan 8.380 nan 0.000 0.550 257 L N -0.619 120.535 121.223 -0.114 0.000 2.344 257 L HA 0.615 4.974 4.340 0.032 0.000 0.272 257 L C 0.778 177.611 176.870 -0.062 0.000 1.035 257 L CA -1.345 53.441 54.840 -0.090 0.000 0.807 257 L CB 1.439 43.427 42.059 -0.118 0.000 1.237 257 L HN -0.199 nan 8.230 nan 0.000 0.442 258 V N 1.996 121.897 119.914 -0.023 0.000 2.732 258 V HA 0.365 4.505 4.120 0.032 0.000 0.297 258 V C 0.003 176.122 176.094 0.040 0.000 1.060 258 V CA -0.361 61.955 62.300 0.027 0.000 1.038 258 V CB 1.938 33.802 31.823 0.068 0.000 1.003 258 V HN 0.485 nan 8.190 nan 0.000 0.481 259 V N 5.985 125.931 119.914 0.053 0.000 2.888 259 V HA 0.628 4.767 4.120 0.032 0.000 0.309 259 V C -0.624 175.508 176.094 0.065 0.000 1.114 259 V CA -0.576 61.756 62.300 0.054 0.000 0.940 259 V CB 2.096 33.928 31.823 0.015 0.000 1.021 259 V HN 0.803 nan 8.190 nan 0.000 0.426 260 I N 4.146 124.771 120.570 0.092 0.000 2.925 260 I HA 0.548 4.737 4.170 0.032 0.000 0.296 260 I C -2.626 173.565 176.117 0.123 0.000 1.413 260 I CA -1.747 59.596 61.300 0.073 0.000 0.932 260 I CB 1.332 39.364 38.000 0.053 0.000 1.873 260 I HN 0.371 nan 8.210 nan 0.000 0.619 261 P HA 0.050 nan 4.420 nan 0.000 0.271 261 P C -0.686 176.678 177.300 0.107 0.000 1.216 261 P CA 0.021 63.200 63.100 0.132 0.000 0.776 261 P CB 1.298 33.082 31.700 0.141 0.000 0.881 262 K N 2.054 122.493 120.400 0.065 0.000 2.156 262 K HA 0.464 4.803 4.320 0.032 0.000 0.271 262 K C -0.856 175.735 176.600 -0.015 0.000 0.995 262 K CA -0.344 55.949 56.287 0.009 0.000 0.890 262 K CB 0.905 33.391 32.500 -0.024 0.000 1.073 262 K HN 0.483 nan 8.250 nan 0.000 0.454 263 S N 2.116 117.792 115.700 -0.039 0.000 2.537 263 S HA 0.323 4.813 4.470 0.032 0.000 0.270 263 S C -0.119 174.438 174.600 -0.070 0.000 1.142 263 S CA -0.558 57.612 58.200 -0.049 0.000 0.870 263 S CB 1.267 64.458 63.200 -0.015 0.000 1.112 263 S HN 0.415 nan 8.310 nan 0.000 0.466 264 V N 0.709 120.582 119.914 -0.067 0.000 3.578 264 V HA 0.429 4.569 4.120 0.032 0.000 0.290 264 V C 0.356 176.421 176.094 -0.048 0.000 1.376 264 V CA 0.082 62.344 62.300 -0.063 0.000 1.083 264 V CB -0.035 31.750 31.823 -0.063 0.000 0.911 264 V HN 0.710 nan 8.190 nan 0.000 0.433 265 T N 3.366 117.897 114.554 -0.038 0.000 2.727 265 T HA 0.348 4.718 4.350 0.032 0.000 0.298 265 T C -1.682 173.010 174.700 -0.013 0.000 0.942 265 T CA -0.679 61.407 62.100 -0.024 0.000 0.997 265 T CB 1.482 70.339 68.868 -0.018 0.000 0.917 265 T HN 0.185 nan 8.240 nan 0.000 0.487 266 P HA -0.228 nan 4.420 nan 0.000 0.216 266 P C 1.547 178.859 177.300 0.020 0.000 1.154 266 P CA 1.148 64.246 63.100 -0.003 0.000 0.865 266 P CB 0.234 31.932 31.700 -0.003 0.000 0.789 267 E N -0.148 120.063 120.200 0.020 0.000 2.106 267 E HA -0.178 4.191 4.350 0.032 0.000 0.192 267 E C 1.941 178.571 176.600 0.050 0.000 0.984 267 E CA 1.252 57.672 56.400 0.033 0.000 0.806 267 E CB -0.793 28.921 29.700 0.022 0.000 0.750 267 E HN 0.128 nan 8.360 nan 0.000 0.458 268 R N 0.286 120.810 120.500 0.041 0.000 2.090 268 R HA 0.092 4.451 4.340 0.032 0.000 0.228 268 R C 2.493 178.853 176.300 0.100 0.000 1.110 268 R CA 1.444 57.579 56.100 0.057 0.000 0.973 268 R CB -0.451 29.869 30.300 0.033 0.000 0.869 268 R HN 0.247 nan 8.270 nan 0.000 0.440 269 I N 0.799 121.417 120.570 0.080 0.000 2.151 269 I HA -0.328 3.861 4.170 0.032 0.000 0.243 269 I C 2.587 178.870 176.117 0.276 0.000 1.080 269 I CA 1.555 62.928 61.300 0.122 0.000 1.339 269 I CB -0.396 37.592 38.000 -0.019 0.000 1.039 269 I HN 0.219 nan 8.210 nan 0.000 0.409 270 A N 0.143 123.077 122.820 0.190 0.000 1.898 270 A HA -0.255 4.085 4.320 0.032 0.000 0.216 270 A C 2.316 180.038 177.584 0.231 0.000 1.181 270 A CA 1.788 53.957 52.037 0.221 0.000 0.620 270 A CB -0.687 18.393 19.000 0.134 0.000 0.819 270 A HN 0.518 nan 8.150 nan 0.000 0.442 271 E N 0.191 120.488 120.200 0.162 0.000 2.070 271 E HA -0.283 4.086 4.350 0.032 0.000 0.197 271 E C 1.531 178.224 176.600 0.155 0.000 1.004 271 E CA 1.698 58.175 56.400 0.127 0.000 0.805 271 E CB -0.229 29.520 29.700 0.082 0.000 0.744 271 E HN 0.538 nan 8.360 nan 0.000 0.451 272 N N -0.313 118.507 118.700 0.200 0.000 2.364 272 N HA -0.140 4.619 4.740 0.032 0.000 0.183 272 N C 1.275 176.915 175.510 0.217 0.000 1.022 272 N CA 0.732 53.907 53.050 0.209 0.000 0.883 272 N CB -0.337 38.308 38.487 0.263 0.000 0.965 272 N HN 0.234 nan 8.380 nan 0.000 0.438 273 F N 1.007 121.010 119.950 0.088 0.000 2.615 273 F HA 0.159 4.705 4.527 0.032 0.000 0.297 273 F C 1.028 176.893 175.800 0.108 0.000 1.124 273 F CA 0.331 58.316 58.000 -0.025 0.000 1.451 273 F CB 0.214 39.143 39.000 -0.118 0.000 1.103 273 F HN -0.228 nan 8.300 nan 0.000 0.569 274 K N 0.924 121.412 120.400 0.146 0.000 2.480 274 K HA 0.183 4.522 4.320 0.032 0.000 0.241 274 K C 0.230 176.889 176.600 0.098 0.000 1.261 274 K CA 0.045 56.407 56.287 0.124 0.000 1.193 274 K CB -0.179 32.398 32.500 0.128 0.000 1.598 274 K HN 0.185 nan 8.250 nan 0.000 0.278 275 V N -1.757 118.154 119.914 -0.006 0.000 3.276 275 V HA 0.271 4.410 4.120 0.032 0.000 0.319 275 V C 0.169 176.041 176.094 -0.370 0.000 1.476 275 V CA -0.309 61.941 62.300 -0.083 0.000 1.097 275 V CB -0.517 31.142 31.823 -0.272 0.000 0.988 275 V HN 0.283 nan 8.190 nan 0.000 0.473 276 F N 2.027 121.920 119.950 -0.094 0.000 2.654 276 F HA 0.383 4.929 4.527 0.032 0.000 0.303 276 F C 1.416 177.190 175.800 -0.044 0.000 1.099 276 F CA 0.063 57.985 58.000 -0.129 0.000 1.270 276 F CB 0.690 39.584 39.000 -0.177 0.000 1.024 276 F HN 0.358 nan 8.300 nan 0.000 0.548 277 D N -0.055 120.459 120.400 0.191 0.000 2.440 277 D HA 0.091 4.750 4.640 0.032 0.000 0.216 277 D C -0.001 176.455 176.300 0.261 0.000 1.150 277 D CA -0.011 54.101 54.000 0.186 0.000 0.832 277 D CB -0.379 40.520 40.800 0.166 0.000 0.992 277 D HN 0.181 nan 8.370 nan 0.000 0.502 278 F N -0.845 119.090 119.950 -0.024 0.000 2.686 278 F HA 0.727 5.273 4.527 0.032 0.000 0.311 278 F C -1.587 174.168 175.800 -0.074 0.000 1.128 278 F CA -1.552 56.429 58.000 -0.031 0.000 0.946 278 F CB 1.346 40.324 39.000 -0.037 0.000 1.336 278 F HN -0.185 nan 8.300 nan 0.000 0.457 279 E N 2.379 122.468 120.200 -0.185 0.000 2.224 279 E HA 0.552 4.921 4.350 0.032 0.000 0.265 279 E C -1.734 174.731 176.600 -0.226 0.000 0.878 279 E CA -0.762 55.468 56.400 -0.284 0.000 0.759 279 E CB 1.655 31.301 29.700 -0.089 0.000 1.164 279 E HN 0.835 nan 8.360 nan 0.000 0.414 280 L N 3.478 124.506 121.223 -0.325 0.000 2.416 280 L HA 0.210 4.569 4.340 0.032 0.000 0.272 280 L C 0.741 177.608 176.870 -0.006 0.000 1.161 280 L CA -0.227 54.517 54.840 -0.159 0.000 0.845 280 L CB 0.954 42.945 42.059 -0.114 0.000 1.119 280 L HN 0.641 nan 8.230 nan 0.000 0.464 281 S N 0.793 116.559 115.700 0.109 0.000 2.641 281 S HA 0.041 4.531 4.470 0.032 0.000 0.261 281 S C 1.271 175.896 174.600 0.042 0.000 1.257 281 S CA -0.058 58.190 58.200 0.080 0.000 0.983 281 S CB 1.317 64.581 63.200 0.106 0.000 0.990 281 S HN 0.665 nan 8.310 nan 0.000 0.572 282 S N -0.081 115.635 115.700 0.027 0.000 2.370 282 S HA -0.222 4.267 4.470 0.032 0.000 0.226 282 S C 1.995 176.604 174.600 0.014 0.000 1.033 282 S CA 1.836 60.045 58.200 0.015 0.000 1.011 282 S CB -0.807 62.398 63.200 0.008 0.000 0.852 282 S HN 0.782 nan 8.310 nan 0.000 0.457 283 Q N 1.172 120.983 119.800 0.019 0.000 2.079 283 Q HA -0.086 4.273 4.340 0.032 0.000 0.200 283 Q C 1.562 177.560 176.000 -0.003 0.000 0.974 283 Q CA 2.082 57.889 55.803 0.007 0.000 0.840 283 Q CB -0.574 28.172 28.738 0.013 0.000 0.898 283 Q HN 0.504 nan 8.270 nan 0.000 0.430 284 D N -0.675 119.740 120.400 0.026 0.000 2.104 284 D HA -0.184 4.475 4.640 0.032 0.000 0.194 284 D C 1.710 177.988 176.300 -0.038 0.000 0.994 284 D CA 1.356 55.368 54.000 0.020 0.000 0.830 284 D CB -0.083 40.774 40.800 0.094 0.000 0.959 284 D HN 0.313 nan 8.370 nan 0.000 0.452 285 M N 0.370 119.979 119.600 0.016 0.000 2.099 285 M HA -0.090 4.409 4.480 0.032 0.000 0.262 285 M C 2.301 178.617 176.300 0.027 0.000 1.067 285 M CA 1.155 56.503 55.300 0.080 0.000 1.124 285 M CB -1.366 31.290 32.600 0.094 0.000 1.353 285 M HN -0.041 nan 8.290 nan 0.000 0.410 286 T N 0.672 115.216 114.554 -0.016 0.000 2.720 286 T HA -0.133 4.236 4.350 0.032 0.000 0.268 286 T C 1.855 176.474 174.700 -0.134 0.000 1.037 286 T CA 2.053 64.126 62.100 -0.044 0.000 1.144 286 T CB -0.340 68.509 68.868 -0.032 0.000 0.864 286 T HN 0.408 nan 8.240 nan 0.000 0.444 287 T N 2.312 116.752 114.554 -0.191 0.000 2.674 287 T HA 0.016 4.385 4.350 0.032 0.000 0.265 287 T C 2.000 176.232 174.700 -0.781 0.000 1.039 287 T CA 0.995 62.871 62.100 -0.373 0.000 1.150 287 T CB -0.499 68.216 68.868 -0.255 0.000 0.864 287 T HN 0.240 nan 8.240 nan 0.000 0.427 288 L N 0.381 121.232 121.223 -0.619 0.000 2.046 288 L HA -0.044 4.316 4.340 0.032 0.000 0.208 288 L C 2.447 178.998 176.870 -0.532 0.000 1.077 288 L CA 1.066 55.430 54.840 -0.794 0.000 0.747 288 L CB -0.591 40.836 42.059 -1.053 0.000 0.896 288 L HN 0.238 nan 8.230 nan 0.000 0.432 289 L N -0.391 120.714 121.223 -0.197 0.000 2.191 289 L HA -0.171 4.188 4.340 0.032 0.000 0.212 289 L C 2.696 179.555 176.870 -0.019 0.000 1.103 289 L CA 1.295 56.163 54.840 0.046 0.000 0.769 289 L CB -0.515 41.610 42.059 0.109 0.000 0.908 289 L HN 0.381 nan 8.230 nan 0.000 0.438 290 S N -1.561 114.042 115.700 -0.161 0.000 2.555 290 S HA -0.120 4.369 4.470 0.032 0.000 0.230 290 S C 1.549 176.227 174.600 0.130 0.000 0.978 290 S CA 0.342 58.510 58.200 -0.053 0.000 0.934 290 S CB -0.389 62.756 63.200 -0.092 0.000 0.766 290 S HN 0.363 nan 8.310 nan 0.000 0.533 291 Y N 2.098 122.445 120.300 0.078 0.000 2.529 291 Y HA 0.375 4.945 4.550 0.032 0.000 0.290 291 Y C 0.960 176.983 175.900 0.205 0.000 1.177 291 Y CA -1.656 56.527 58.100 0.139 0.000 1.305 291 Y CB -1.508 37.060 38.460 0.180 0.000 1.047 291 Y HN 0.353 nan 8.280 nan 0.000 0.522 292 N N 1.570 120.451 118.700 0.301 0.000 2.412 292 N HA -0.058 4.702 4.740 0.032 0.000 0.254 292 N C 0.700 176.340 175.510 0.215 0.000 1.232 292 N CA 0.539 53.750 53.050 0.269 0.000 0.880 292 N CB 0.474 39.066 38.487 0.175 0.000 1.076 292 N HN 0.147 nan 8.380 nan 0.000 0.458 293 R N 1.866 122.512 120.500 0.243 0.000 2.549 293 R HA 0.181 4.540 4.340 0.032 0.000 0.361 293 R C -0.452 175.981 176.300 0.222 0.000 0.969 293 R CA -0.449 55.755 56.100 0.173 0.000 1.158 293 R CB -0.123 30.222 30.300 0.075 0.000 1.456 293 R HN 0.635 nan 8.270 nan 0.000 0.540 294 N N 0.782 119.615 118.700 0.221 0.000 2.714 294 N HA -0.225 4.535 4.740 0.032 0.000 0.252 294 N C -1.070 174.589 175.510 0.249 0.000 1.014 294 N CA 1.046 54.205 53.050 0.182 0.000 0.735 294 N CB -1.047 37.517 38.487 0.128 0.000 0.924 294 N HN 0.365 nan 8.380 nan 0.000 0.540 295 W N 1.752 123.131 121.300 0.133 0.000 2.329 295 W HA 0.327 5.008 4.660 0.035 0.000 0.312 295 W C 0.071 176.731 176.519 0.234 0.000 1.054 295 W CA -0.724 56.721 57.345 0.166 0.000 1.245 295 W CB 0.687 30.248 29.460 0.169 0.000 1.255 295 W HN -0.045 nan 8.180 nan 0.000 0.436 296 R N 5.096 125.328 120.500 -0.446 0.000 2.346 296 R HA 0.304 4.663 4.340 0.032 0.000 0.311 296 R C 0.760 176.723 176.300 -0.562 0.000 0.983 296 R CA -0.432 55.445 56.100 -0.372 0.000 0.880 296 R CB 1.598 31.717 30.300 -0.302 0.000 1.100 296 R HN 0.543 nan 8.270 nan 0.000 0.453 297 V N -1.393 118.383 119.914 -0.230 0.000 3.235 297 V HA 0.112 4.251 4.120 0.032 0.000 0.259 297 V C 0.508 176.862 176.094 0.434 0.000 1.133 297 V CA 0.391 62.693 62.300 0.003 0.000 1.128 297 V CB 0.406 32.314 31.823 0.141 0.000 0.757 297 V HN 0.695 nan 8.190 nan 0.000 0.469 298 C N 1.880 121.411 119.300 0.385 0.000 2.335 298 C HA 0.908 5.387 4.460 0.032 0.000 0.318 298 C C 0.323 175.555 174.990 0.404 0.000 1.150 298 C CA 0.291 59.646 59.018 0.562 0.000 1.466 298 C CB -0.632 27.593 27.740 0.810 0.000 2.024 298 C HN 0.921 nan 8.230 nan 0.000 0.429 299 A N 4.245 127.144 122.820 0.132 0.000 2.557 299 A HA 0.894 5.233 4.320 0.032 0.000 0.292 299 A C -2.024 175.481 177.584 -0.132 0.000 1.139 299 A CA -0.479 51.662 52.037 0.174 0.000 0.665 299 A CB 1.194 20.327 19.000 0.223 0.000 1.285 299 A HN 0.902 nan 8.150 nan 0.000 0.433 300 L N 0.481 121.709 121.223 0.008 0.000 2.573 300 L HA 0.477 4.836 4.340 0.032 0.000 0.260 300 L C -0.307 176.529 176.870 -0.056 0.000 0.997 300 L CA -0.263 54.502 54.840 -0.127 0.000 0.890 300 L CB 1.201 43.178 42.059 -0.136 0.000 1.179 300 L HN 0.651 nan 8.230 nan 0.000 0.439 301 L N 1.954 123.105 121.223 -0.119 0.000 2.201 301 L HA -0.037 4.322 4.340 0.032 0.000 0.212 301 L C 2.243 179.021 176.870 -0.153 0.000 1.105 301 L CA 2.037 56.800 54.840 -0.129 0.000 0.775 301 L CB -0.277 41.729 42.059 -0.087 0.000 0.913 301 L HN 0.863 nan 8.230 nan 0.000 0.440 302 S N -2.439 113.179 115.700 -0.136 0.000 2.595 302 S HA -0.108 4.381 4.470 0.032 0.000 0.235 302 S C 1.316 175.837 174.600 -0.132 0.000 0.974 302 S CA 0.938 59.062 58.200 -0.125 0.000 0.942 302 S CB -0.264 62.865 63.200 -0.119 0.000 0.766 302 S HN 0.479 nan 8.310 nan 0.000 0.536 303 D N 0.240 120.557 120.400 -0.138 0.000 2.535 303 D HA 0.176 4.835 4.640 0.032 0.000 0.229 303 D C 1.364 177.527 176.300 -0.227 0.000 1.238 303 D CA 0.161 54.112 54.000 -0.080 0.000 0.824 303 D CB 0.134 40.963 40.800 0.048 0.000 1.045 303 D HN 0.190 nan 8.370 nan 0.000 0.500 304 T N -1.478 112.791 114.554 -0.476 0.000 2.849 304 T HA -0.160 4.209 4.350 0.032 0.000 0.270 304 T C 1.713 176.268 174.700 -0.241 0.000 1.066 304 T CA 2.033 63.667 62.100 -0.777 0.000 1.130 304 T CB -0.168 68.457 68.868 -0.404 0.000 0.864 304 T HN 0.234 nan 8.240 nan 0.000 0.481 305 S N -0.388 115.244 115.700 -0.113 0.000 2.593 305 S HA 0.073 4.563 4.470 0.032 0.000 0.217 305 S C 0.754 175.377 174.600 0.037 0.000 0.966 305 S CA -0.506 57.676 58.200 -0.029 0.000 0.914 305 S CB -0.494 62.670 63.200 -0.060 0.000 0.776 305 S HN 0.629 nan 8.310 nan 0.000 0.523 306 H N 3.489 122.560 119.070 0.002 0.000 3.001 306 H HA 0.074 4.646 4.556 0.027 0.000 0.334 306 H C 1.533 176.900 175.328 0.066 0.000 1.034 306 H CA 1.104 57.179 56.048 0.046 0.000 1.420 306 H CB 0.966 30.785 29.762 0.096 0.000 1.405 306 H HN 0.500 nan 8.280 nan 0.000 0.593 307 K N 3.198 123.631 120.400 0.055 0.000 2.160 307 K HA -0.154 4.186 4.320 0.032 0.000 0.206 307 K C 0.108 176.797 176.600 0.147 0.000 1.047 307 K CA 1.922 58.258 56.287 0.082 0.000 0.930 307 K CB 0.234 32.729 32.500 -0.008 0.000 0.720 307 K HN 0.415 nan 8.250 nan 0.000 0.450 308 D N -0.103 120.431 120.400 0.224 0.000 2.342 308 D HA -0.007 4.652 4.640 0.032 0.000 0.221 308 D C -0.509 175.762 176.300 -0.048 0.000 1.101 308 D CA -0.234 53.794 54.000 0.048 0.000 0.837 308 D CB -0.267 40.528 40.800 -0.008 0.000 0.938 308 D HN 0.194 nan 8.370 nan 0.000 0.508 309 Y N 3.324 123.589 120.300 -0.057 0.000 2.721 309 Y HA 0.016 4.583 4.550 0.029 0.000 0.329 309 Y C -1.229 174.474 175.900 -0.329 0.000 1.211 309 Y CA -1.141 56.826 58.100 -0.221 0.000 1.512 309 Y CB 1.008 39.380 38.460 -0.146 0.000 1.249 309 Y HN -0.066 nan 8.280 nan 0.000 0.549 310 P HA -0.053 nan 4.420 nan 0.000 0.235 310 P C 0.014 176.971 177.300 -0.571 0.000 1.177 310 P CA 1.029 63.661 63.100 -0.781 0.000 0.785 310 P CB 0.222 31.342 31.700 -0.967 0.000 0.885 311 F N -1.229 118.427 119.950 -0.490 0.000 2.684 311 F HA 0.251 4.801 4.527 0.038 0.000 0.298 311 F C 1.952 177.719 175.800 -0.055 0.000 1.120 311 F CA -0.610 57.265 58.000 -0.208 0.000 1.332 311 F CB -0.879 38.016 39.000 -0.174 0.000 0.986 311 F HN -0.033 nan 8.300 nan 0.000 0.524 312 H N -0.526 118.707 119.070 0.271 0.000 2.415 312 H HA 0.094 4.668 4.556 0.030 0.000 0.297 312 H C 0.940 176.355 175.328 0.144 0.000 1.048 312 H CA 0.591 56.767 56.048 0.213 0.000 1.365 312 H CB 0.193 30.058 29.762 0.172 0.000 1.421 312 H HN 0.111 nan 8.280 nan 0.000 0.533 313 E N 1.326 121.647 120.200 0.203 0.000 2.408 313 E HA -0.069 4.301 4.350 0.032 0.000 0.259 313 E C 1.296 177.991 176.600 0.159 0.000 1.110 313 E CA 0.063 56.537 56.400 0.123 0.000 0.929 313 E CB 1.160 30.871 29.700 0.017 0.000 0.971 313 E HN 0.441 nan 8.360 nan 0.000 0.438 314 E N 1.161 121.458 120.200 0.162 0.000 2.110 314 E HA -0.151 4.218 4.350 0.032 0.000 0.193 314 E C 0.138 176.946 176.600 0.347 0.000 0.988 314 E CA 1.085 57.632 56.400 0.245 0.000 0.804 314 E CB 0.171 30.047 29.700 0.294 0.000 0.745 314 E HN 0.366 nan 8.360 nan 0.000 0.458 315 F N 0.000 120.001 119.950 0.084 0.000 2.286 315 F HA 0.000 4.548 4.527 0.036 0.000 0.279 315 F CA 0.000 58.042 58.000 0.070 0.000 1.383 315 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574