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 2dux_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 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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 S N 0.387 116.050 115.700 -0.061 0.000 2.603 2 S HA 0.197 4.686 4.470 0.032 0.000 0.220 2 S C 0.667 175.256 174.600 -0.018 0.000 0.967 2 S CA 0.387 58.545 58.200 -0.071 0.000 0.920 2 S CB -0.139 62.876 63.200 -0.308 0.000 0.773 2 S HN 0.664 nan 8.310 nan 0.000 0.529 3 R N -0.002 120.479 120.500 -0.032 0.000 2.795 3 R HA 0.640 4.999 4.340 0.032 0.000 0.275 3 R C -1.434 174.832 176.300 -0.057 0.000 0.981 3 R CA -0.720 55.349 56.100 -0.052 0.000 0.917 3 R CB 1.948 32.218 30.300 -0.051 0.000 1.202 3 R HN 0.294 nan 8.270 nan 0.000 0.469 4 I N 2.185 122.703 120.570 -0.087 0.000 2.530 4 I HA 0.269 4.459 4.170 0.032 0.000 0.297 4 I C -0.921 175.150 176.117 -0.076 0.000 1.011 4 I CA -1.257 59.997 61.300 -0.076 0.000 1.107 4 I CB 1.588 39.540 38.000 -0.081 0.000 1.285 4 I HN 0.445 nan 8.210 nan 0.000 0.436 5 L N 8.032 129.225 121.223 -0.050 0.000 2.360 5 L HA 0.384 4.743 4.340 0.032 0.000 0.276 5 L C -0.905 175.946 176.870 -0.032 0.000 1.121 5 L CA 0.342 55.162 54.840 -0.033 0.000 0.845 5 L CB 0.444 42.489 42.059 -0.023 0.000 1.143 5 L HN 0.495 nan 8.230 nan 0.000 0.452 6 L N 4.489 125.703 121.223 -0.015 0.000 2.416 6 L HA 0.360 4.719 4.340 0.032 0.000 0.262 6 L C 1.385 178.258 176.870 0.006 0.000 1.093 6 L CA -0.360 54.479 54.840 -0.002 0.000 0.801 6 L CB 0.735 42.812 42.059 0.031 0.000 1.191 6 L HN 0.769 nan 8.230 nan 0.000 0.459 7 N N 0.141 118.846 118.700 0.009 0.000 2.521 7 N HA -0.130 4.630 4.740 0.032 0.000 0.188 7 N C 0.449 175.975 175.510 0.028 0.000 1.146 7 N CA 0.255 53.313 53.050 0.014 0.000 0.893 7 N CB -0.177 38.316 38.487 0.011 0.000 0.975 7 N HN 0.686 nan 8.380 nan 0.000 0.451 8 N N -0.006 118.708 118.700 0.024 0.000 2.230 8 N HA 0.098 4.857 4.740 0.032 0.000 0.202 8 N C 1.097 176.607 175.510 0.000 0.000 1.119 8 N CA 0.496 53.550 53.050 0.006 0.000 0.851 8 N CB 0.231 38.702 38.487 -0.026 0.000 0.990 8 N HN 0.331 nan 8.380 nan 0.000 0.497 9 G N -1.007 107.798 108.800 0.009 0.000 2.176 9 G HA2 -0.176 3.804 3.960 0.032 0.000 0.253 9 G HA3 -0.176 3.804 3.960 0.032 0.000 0.253 9 G C 0.165 175.073 174.900 0.014 0.000 0.979 9 G CA 0.232 45.335 45.100 0.006 0.000 0.641 9 G HN 0.839 nan 8.290 nan 0.000 0.530 10 A N -0.153 122.688 122.820 0.034 0.000 2.294 10 A HA 0.786 5.125 4.320 0.032 0.000 0.330 10 A C 0.256 177.888 177.584 0.079 0.000 1.133 10 A CA -0.422 51.657 52.037 0.070 0.000 0.836 10 A CB 0.890 19.957 19.000 0.113 0.000 1.190 10 A HN 0.276 nan 8.150 nan 0.000 0.492 11 K N 0.799 121.249 120.400 0.083 0.000 2.138 11 K HA 0.501 4.840 4.320 0.032 0.000 0.263 11 K C -0.955 175.620 176.600 -0.041 0.000 0.965 11 K CA -0.212 56.085 56.287 0.015 0.000 0.868 11 K CB 1.900 34.403 32.500 0.005 0.000 1.083 11 K HN 0.768 nan 8.250 nan 0.000 0.443 12 M N 3.864 123.305 119.600 -0.265 0.000 2.181 12 M HA 0.321 4.820 4.480 0.032 0.000 0.323 12 M C -2.602 173.427 176.300 -0.451 0.000 1.004 12 M CA -2.019 52.824 55.300 -0.762 0.000 0.941 12 M CB 1.911 33.954 32.600 -0.928 0.000 1.579 12 M HN 0.160 nan 8.290 nan 0.000 0.427 13 P HA 0.024 nan 4.420 nan 0.000 0.264 13 P C 0.528 177.846 177.300 0.030 0.000 1.193 13 P CA 0.112 63.182 63.100 -0.049 0.000 0.763 13 P CB 0.155 31.925 31.700 0.117 0.000 0.810 14 I N 0.943 121.551 120.570 0.064 0.000 3.001 14 I HA 0.051 4.240 4.170 0.032 0.000 0.268 14 I C 0.248 176.439 176.117 0.124 0.000 1.267 14 I CA 0.909 62.252 61.300 0.072 0.000 1.472 14 I CB -0.107 37.915 38.000 0.037 0.000 1.089 14 I HN 0.102 nan 8.210 nan 0.000 0.468 15 L N 2.208 123.544 121.223 0.189 0.000 2.313 15 L HA 0.847 5.206 4.340 0.032 0.000 0.283 15 L C 0.012 177.011 176.870 0.214 0.000 1.013 15 L CA -0.268 54.657 54.840 0.142 0.000 0.816 15 L CB 1.207 43.291 42.059 0.041 0.000 1.236 15 L HN 0.153 nan 8.230 nan 0.000 0.419 16 G N 3.701 112.522 108.800 0.035 0.000 2.658 16 G HA2 0.536 4.516 3.960 0.032 0.000 0.292 16 G HA3 0.536 4.516 3.960 0.032 0.000 0.292 16 G C -1.931 173.044 174.900 0.126 0.000 1.320 16 G CA -0.765 44.210 45.100 -0.208 0.000 0.933 16 G HN 0.593 nan 8.290 nan 0.000 0.476 17 L N 1.427 122.710 121.223 0.100 0.000 2.265 17 L HA 0.695 5.055 4.340 0.032 0.000 0.288 17 L C 0.811 177.682 176.870 0.001 0.000 1.058 17 L CA -0.223 54.606 54.840 -0.019 0.000 0.809 17 L CB 0.777 42.671 42.059 -0.276 0.000 1.179 17 L HN 0.623 nan 8.230 nan 0.000 0.429 18 G N 1.987 110.813 108.800 0.043 0.000 2.507 18 G HA2 0.438 4.417 3.960 0.032 0.000 0.271 18 G HA3 0.438 4.417 3.960 0.032 0.000 0.271 18 G C 0.376 175.317 174.900 0.069 0.000 1.189 18 G CA 0.275 45.431 45.100 0.092 0.000 0.859 18 G HN 0.798 nan 8.290 nan 0.000 0.542 19 T N -3.120 111.510 114.554 0.127 0.000 3.087 19 T HA 0.056 4.425 4.350 0.032 0.000 0.283 19 T C 0.106 174.819 174.700 0.021 0.000 0.956 19 T CA -0.498 61.665 62.100 0.105 0.000 0.894 19 T CB -0.097 68.887 68.868 0.194 0.000 1.160 19 T HN 0.453 nan 8.240 nan 0.000 0.532 20 W N 3.978 125.010 121.300 -0.448 0.000 2.308 20 W HA 0.447 5.129 4.660 0.037 0.000 0.324 20 W C 0.469 176.769 176.519 -0.365 0.000 1.387 20 W CA -0.444 56.387 57.345 -0.857 0.000 1.250 20 W CB -0.042 28.751 29.460 -1.112 0.000 1.257 20 W HN 0.421 nan 8.180 nan 0.000 0.554 21 K N 2.293 122.455 120.400 -0.396 0.000 3.548 21 K HA -0.168 4.172 4.320 0.032 0.000 0.296 21 K C 0.173 176.640 176.600 -0.222 0.000 1.324 21 K CA 0.914 56.941 56.287 -0.434 0.000 0.976 21 K CB -1.877 30.174 32.500 -0.749 0.000 1.294 21 K HN 0.374 nan 8.250 nan 0.000 0.464 22 S N 2.474 118.097 115.700 -0.128 0.000 2.481 22 S HA 0.239 4.729 4.470 0.032 0.000 0.276 22 S C -2.167 172.411 174.600 -0.038 0.000 1.247 22 S CA -0.904 57.250 58.200 -0.076 0.000 1.053 22 S CB 0.666 63.842 63.200 -0.040 0.000 0.925 22 S HN -0.011 nan 8.310 nan 0.000 0.491 23 P HA 0.095 nan 4.420 nan 0.000 0.267 23 P C -1.765 175.535 177.300 0.000 0.000 1.200 23 P CA -1.236 61.851 63.100 -0.021 0.000 0.772 23 P CB 0.051 31.734 31.700 -0.028 0.000 0.855 24 P HA -0.131 nan 4.420 nan 0.000 0.218 24 P C 1.358 178.666 177.300 0.013 0.000 1.149 24 P CA 1.703 64.817 63.100 0.024 0.000 0.817 24 P CB -0.390 31.330 31.700 0.033 0.000 0.785 25 G N -0.742 108.061 108.800 0.006 0.000 2.848 25 G HA2 -0.138 3.841 3.960 0.032 0.000 0.208 25 G HA3 -0.138 3.841 3.960 0.032 0.000 0.208 25 G C 1.355 176.252 174.900 -0.005 0.000 1.152 25 G CA 0.256 45.356 45.100 0.001 0.000 0.789 25 G HN 0.339 nan 8.290 nan 0.000 0.531 26 Q N -1.234 118.560 119.800 -0.009 0.000 2.245 26 Q HA 0.235 4.595 4.340 0.032 0.000 0.250 26 Q C 2.121 178.110 176.000 -0.018 0.000 0.830 26 Q CA -0.170 55.623 55.803 -0.016 0.000 0.950 26 Q CB 0.751 29.474 28.738 -0.024 0.000 1.124 26 Q HN 0.236 nan 8.270 nan 0.000 0.502 27 V N 0.560 120.467 119.914 -0.011 0.000 2.667 27 V HA -0.187 3.952 4.120 0.032 0.000 0.252 27 V C 1.774 177.861 176.094 -0.012 0.000 1.065 27 V CA 2.099 64.392 62.300 -0.012 0.000 1.083 27 V CB -0.109 31.719 31.823 0.007 0.000 0.692 27 V HN 0.390 nan 8.190 nan 0.000 0.468 28 T N 0.258 114.809 114.554 -0.005 0.000 2.622 28 T HA -0.244 4.125 4.350 0.032 0.000 0.266 28 T C 1.772 176.463 174.700 -0.016 0.000 1.047 28 T CA 2.131 64.227 62.100 -0.007 0.000 1.159 28 T CB -0.265 68.602 68.868 -0.002 0.000 0.863 28 T HN 0.627 nan 8.240 nan 0.000 0.422 29 E N 1.292 121.481 120.200 -0.017 0.000 2.160 29 E HA -0.064 4.305 4.350 0.032 0.000 0.195 29 E C 2.143 178.723 176.600 -0.034 0.000 0.991 29 E CA 1.286 57.673 56.400 -0.022 0.000 0.810 29 E CB -0.526 29.163 29.700 -0.018 0.000 0.742 29 E HN 0.447 nan 8.360 nan 0.000 0.466 30 A N -0.011 122.784 122.820 -0.042 0.000 1.883 30 A HA -0.162 4.178 4.320 0.032 0.000 0.217 30 A C 2.483 180.011 177.584 -0.094 0.000 1.186 30 A CA 1.793 53.791 52.037 -0.067 0.000 0.624 30 A CB -0.811 18.149 19.000 -0.067 0.000 0.822 30 A HN 0.212 nan 8.150 nan 0.000 0.444 31 V N -0.030 119.840 119.914 -0.072 0.000 2.548 31 V HA -0.225 3.915 4.120 0.032 0.000 0.249 31 V C 2.401 178.457 176.094 -0.063 0.000 1.055 31 V CA 2.161 64.414 62.300 -0.078 0.000 1.065 31 V CB -0.658 31.142 31.823 -0.038 0.000 0.681 31 V HN 0.523 nan 8.190 nan 0.000 0.462 32 K N -0.143 120.231 120.400 -0.043 0.000 2.002 32 K HA -0.150 4.190 4.320 0.032 0.000 0.209 32 K C 2.117 178.695 176.600 -0.036 0.000 1.048 32 K CA 1.539 57.808 56.287 -0.031 0.000 0.930 32 K CB -0.474 32.013 32.500 -0.022 0.000 0.714 32 K HN 0.302 nan 8.250 nan 0.000 0.438 33 V N 1.373 121.261 119.914 -0.043 0.000 2.332 33 V HA -0.290 3.850 4.120 0.032 0.000 0.248 33 V C 2.332 178.398 176.094 -0.047 0.000 1.055 33 V CA 2.098 64.376 62.300 -0.037 0.000 1.038 33 V CB -0.673 31.129 31.823 -0.034 0.000 0.651 33 V HN 0.398 nan 8.190 nan 0.000 0.450 34 A N -0.169 122.583 122.820 -0.113 0.000 1.873 34 A HA -0.158 4.181 4.320 0.032 0.000 0.215 34 A C 2.166 179.751 177.584 0.002 0.000 1.186 34 A CA 1.892 53.826 52.037 -0.172 0.000 0.616 34 A CB -0.513 18.151 19.000 -0.560 0.000 0.823 34 A HN 0.503 nan 8.150 nan 0.000 0.442 35 I N -0.082 120.476 120.570 -0.021 0.000 2.226 35 I HA -0.235 3.954 4.170 0.032 0.000 0.245 35 I C 1.785 177.887 176.117 -0.026 0.000 1.100 35 I CA 1.409 62.709 61.300 0.000 0.000 1.374 35 I CB -0.531 37.471 38.000 0.003 0.000 1.057 35 I HN 0.234 nan 8.210 nan 0.000 0.413 36 D N 0.564 120.949 120.400 -0.025 0.000 2.158 36 D HA -0.143 4.516 4.640 0.032 0.000 0.197 36 D C 1.976 178.249 176.300 -0.044 0.000 0.995 36 D CA 1.631 55.615 54.000 -0.026 0.000 0.846 36 D CB -0.116 40.675 40.800 -0.015 0.000 0.941 36 D HN 0.383 nan 8.370 nan 0.000 0.456 37 V N -4.285 115.592 119.914 -0.061 0.000 3.542 37 V HA 0.620 4.760 4.120 0.032 0.000 0.296 37 V C 1.296 177.170 176.094 -0.366 0.000 1.364 37 V CA 0.634 62.873 62.300 -0.103 0.000 1.118 37 V CB 0.502 32.316 31.823 -0.016 0.000 0.972 37 V HN 0.211 nan 8.190 nan 0.000 0.430 38 G N -1.198 107.341 108.800 -0.435 0.000 2.485 38 G HA2 -0.169 3.811 3.960 0.032 0.000 0.181 38 G HA3 -0.169 3.811 3.960 0.032 0.000 0.181 38 G C -0.251 174.251 174.900 -0.663 0.000 0.999 38 G CA -0.232 44.480 45.100 -0.647 0.000 0.721 38 G HN 0.431 nan 8.290 nan 0.000 0.486 39 Y N 1.342 121.250 120.300 -0.652 0.000 2.511 39 Y HA 0.508 5.077 4.550 0.032 0.000 0.332 39 Y C 1.737 177.635 175.900 -0.003 0.000 1.177 39 Y CA 0.281 58.274 58.100 -0.178 0.000 1.422 39 Y CB 0.681 39.109 38.460 -0.054 0.000 1.271 39 Y HN -0.009 nan 8.280 nan 0.000 0.550 40 R N 1.219 121.889 120.500 0.284 0.000 2.531 40 R HA 0.070 4.430 4.340 0.032 0.000 0.316 40 R C -0.649 175.855 176.300 0.341 0.000 0.955 40 R CA -0.053 56.191 56.100 0.241 0.000 1.120 40 R CB 0.147 30.559 30.300 0.187 0.000 1.361 40 R HN 0.773 nan 8.270 nan 0.000 0.534 41 H N 0.530 119.764 119.070 0.273 0.000 2.609 41 H HA 0.408 4.984 4.556 0.032 0.000 0.344 41 H C -1.018 174.468 175.328 0.264 0.000 1.040 41 H CA -0.677 55.543 56.048 0.287 0.000 1.216 41 H CB 1.360 31.265 29.762 0.238 0.000 1.529 41 H HN -0.188 nan 8.280 nan 0.000 0.519 42 I N 4.273 125.079 120.570 0.394 0.000 2.436 42 I HA 0.118 4.308 4.170 0.032 0.000 0.289 42 I C -0.363 175.919 176.117 0.275 0.000 1.010 42 I CA -0.578 60.846 61.300 0.207 0.000 1.098 42 I CB 1.340 39.424 38.000 0.140 0.000 1.266 42 I HN 0.724 nan 8.210 nan 0.000 0.434 43 D N 5.358 125.864 120.400 0.175 0.000 2.317 43 D HA 0.501 5.161 4.640 0.032 0.000 0.234 43 D C -0.806 175.629 176.300 0.225 0.000 1.112 43 D CA 0.112 54.247 54.000 0.226 0.000 0.840 43 D CB 0.909 41.834 40.800 0.207 0.000 1.078 43 D HN 0.529 nan 8.370 nan 0.000 0.486 44 C N 2.891 122.290 119.300 0.165 0.000 2.771 44 C HA 1.036 5.515 4.460 0.032 0.000 0.333 44 C C -0.307 174.583 174.990 -0.166 0.000 1.267 44 C CA -0.650 58.433 59.018 0.109 0.000 1.721 44 C CB 0.929 28.717 27.740 0.080 0.000 2.222 44 C HN 0.789 nan 8.230 nan 0.000 0.485 45 A N -0.723 121.853 122.820 -0.406 0.000 2.577 45 A HA 0.582 4.922 4.320 0.032 0.000 0.297 45 A C -0.031 177.370 177.584 -0.306 0.000 1.060 45 A CA -0.268 51.426 52.037 -0.571 0.000 0.697 45 A CB 0.231 18.519 19.000 -1.188 0.000 1.281 45 A HN 1.073 nan 8.150 nan 0.000 0.402 46 H N 1.539 120.500 119.070 -0.180 0.000 2.387 46 H HA -0.118 4.458 4.556 0.033 0.000 0.299 46 H C 1.540 176.730 175.328 -0.229 0.000 1.099 46 H CA 3.070 59.053 56.048 -0.110 0.000 1.315 46 H CB 0.322 30.060 29.762 -0.040 0.000 1.380 46 H HN 0.460 nan 8.280 nan 0.000 0.513 47 V N 0.181 119.776 119.914 -0.532 0.000 3.141 47 V HA -0.175 3.965 4.120 0.032 0.000 0.265 47 V C 1.105 177.036 176.094 -0.273 0.000 1.126 47 V CA 1.130 62.855 62.300 -0.959 0.000 1.141 47 V CB -0.800 30.148 31.823 -1.458 0.000 0.743 47 V HN 0.500 nan 8.190 nan 0.000 0.492 48 Y N 0.101 120.313 120.300 -0.147 0.000 2.561 48 Y HA 0.168 4.738 4.550 0.034 0.000 0.291 48 Y C 1.741 177.672 175.900 0.051 0.000 1.141 48 Y CA -0.347 57.783 58.100 0.050 0.000 1.303 48 Y CB -0.913 37.630 38.460 0.139 0.000 1.015 48 Y HN 0.445 nan 8.280 nan 0.000 0.547 49 Q N 0.362 120.229 119.800 0.111 0.000 2.481 49 Q HA -0.294 4.065 4.340 0.032 0.000 0.272 49 Q C 0.133 176.198 176.000 0.109 0.000 1.157 49 Q CA 1.024 56.881 55.803 0.090 0.000 0.935 49 Q CB -2.133 26.691 28.738 0.143 0.000 1.338 49 Q HN 0.893 nan 8.270 nan 0.000 0.494 50 N N -2.670 116.106 118.700 0.127 0.000 2.167 50 N HA 0.117 4.876 4.740 0.032 0.000 0.234 50 N C 0.517 176.087 175.510 0.100 0.000 1.312 50 N CA -0.400 52.717 53.050 0.111 0.000 0.861 50 N CB 0.498 39.055 38.487 0.117 0.000 1.217 50 N HN 0.104 nan 8.380 nan 0.000 0.504 51 E N 1.465 121.724 120.200 0.098 0.000 2.150 51 E HA -0.147 4.223 4.350 0.032 0.000 0.193 51 E C 0.928 177.565 176.600 0.061 0.000 0.985 51 E CA 1.178 57.628 56.400 0.083 0.000 0.814 51 E CB 0.026 29.780 29.700 0.090 0.000 0.752 51 E HN 0.492 nan 8.360 nan 0.000 0.466 52 N N 1.655 120.392 118.700 0.063 0.000 2.043 52 N HA -0.217 4.543 4.740 0.032 0.000 0.193 52 N C 1.570 177.100 175.510 0.034 0.000 1.037 52 N CA 1.382 54.460 53.050 0.045 0.000 0.851 52 N CB -0.641 37.876 38.487 0.049 0.000 1.027 52 N HN 0.171 nan 8.380 nan 0.000 0.422 53 E N 0.514 120.737 120.200 0.039 0.000 2.072 53 E HA -0.005 4.365 4.350 0.032 0.000 0.191 53 E C 2.146 178.761 176.600 0.025 0.000 0.985 53 E CA 0.442 56.859 56.400 0.029 0.000 0.801 53 E CB -0.301 29.417 29.700 0.031 0.000 0.750 53 E HN 0.087 nan 8.360 nan 0.000 0.452 54 V N 0.654 120.589 119.914 0.036 0.000 2.332 54 V HA -0.245 3.895 4.120 0.032 0.000 0.248 54 V C 2.240 178.344 176.094 0.017 0.000 1.055 54 V CA 2.097 64.416 62.300 0.031 0.000 1.038 54 V CB -1.058 30.796 31.823 0.052 0.000 0.651 54 V HN 0.468 nan 8.190 nan 0.000 0.450 55 G N -0.524 108.286 108.800 0.016 0.000 2.422 55 G HA2 -0.188 3.791 3.960 0.032 0.000 0.218 55 G HA3 -0.188 3.791 3.960 0.032 0.000 0.218 55 G C 1.658 176.556 174.900 -0.003 0.000 1.146 55 G CA 1.084 46.185 45.100 0.001 0.000 0.769 55 G HN 0.390 nan 8.290 nan 0.000 0.547 56 V N 1.545 121.461 119.914 0.003 0.000 2.332 56 V HA -0.193 3.946 4.120 0.032 0.000 0.248 56 V C 3.308 179.400 176.094 -0.004 0.000 1.055 56 V CA 2.105 64.405 62.300 -0.000 0.000 1.038 56 V CB -0.844 30.981 31.823 0.004 0.000 0.651 56 V HN 0.478 nan 8.190 nan 0.000 0.450 57 A N -0.321 122.497 122.820 -0.003 0.000 1.930 57 A HA -0.130 4.210 4.320 0.032 0.000 0.217 57 A C 2.171 179.750 177.584 -0.008 0.000 1.175 57 A CA 1.747 53.779 52.037 -0.007 0.000 0.627 57 A CB -0.479 18.516 19.000 -0.009 0.000 0.815 57 A HN 0.514 nan 8.150 nan 0.000 0.443 58 I N -0.848 119.717 120.570 -0.009 0.000 2.202 58 I HA -0.251 3.938 4.170 0.032 0.000 0.242 58 I C 2.731 178.838 176.117 -0.017 0.000 1.091 58 I CA 1.703 62.995 61.300 -0.012 0.000 1.368 58 I CB -0.242 37.747 38.000 -0.019 0.000 1.058 58 I HN 0.375 nan 8.210 nan 0.000 0.410 59 Q N 1.140 120.929 119.800 -0.019 0.000 2.124 59 Q HA -0.257 4.102 4.340 0.032 0.000 0.202 59 Q C 1.937 177.929 176.000 -0.013 0.000 0.977 59 Q CA 1.744 57.536 55.803 -0.020 0.000 0.850 59 Q CB -0.157 28.570 28.738 -0.019 0.000 0.901 59 Q HN 0.317 nan 8.270 nan 0.000 0.429 60 E N -0.101 120.093 120.200 -0.010 0.000 2.107 60 E HA -0.103 4.267 4.350 0.032 0.000 0.191 60 E C 1.418 178.013 176.600 -0.007 0.000 0.982 60 E CA 1.125 57.521 56.400 -0.007 0.000 0.809 60 E CB 0.029 29.726 29.700 -0.006 0.000 0.756 60 E HN 0.181 nan 8.360 nan 0.000 0.459 61 K N 0.010 120.405 120.400 -0.007 0.000 2.217 61 K HA -0.002 4.338 4.320 0.032 0.000 0.202 61 K C 2.192 178.789 176.600 -0.004 0.000 1.051 61 K CA 0.547 56.831 56.287 -0.005 0.000 0.952 61 K CB -0.191 32.306 32.500 -0.004 0.000 0.736 61 K HN 0.264 nan 8.250 nan 0.000 0.453 62 L N 0.237 121.455 121.223 -0.008 0.000 2.072 62 L HA -0.060 4.299 4.340 0.032 0.000 0.205 62 L C 2.788 179.654 176.870 -0.006 0.000 1.079 62 L CA 0.985 55.821 54.840 -0.007 0.000 0.752 62 L CB -0.383 41.667 42.059 -0.015 0.000 0.906 62 L HN 0.129 nan 8.230 nan 0.000 0.436 63 R N 0.792 121.288 120.500 -0.007 0.000 2.091 63 R HA -0.193 4.166 4.340 0.032 0.000 0.238 63 R C 1.910 178.208 176.300 -0.003 0.000 1.136 63 R CA 1.688 57.785 56.100 -0.005 0.000 0.959 63 R CB -0.095 30.201 30.300 -0.006 0.000 0.856 63 R HN 0.399 nan 8.270 nan 0.000 0.437 64 E N 0.420 120.618 120.200 -0.003 0.000 2.472 64 E HA -0.132 4.237 4.350 0.032 0.000 0.200 64 E C -0.094 176.506 176.600 -0.001 0.000 1.046 64 E CA 0.298 56.697 56.400 -0.002 0.000 0.871 64 E CB 0.147 29.845 29.700 -0.003 0.000 0.806 64 E HN 0.328 nan 8.360 nan 0.000 0.533 65 Q N -1.208 118.592 119.800 -0.000 0.000 2.494 65 Q HA -0.220 4.139 4.340 0.032 0.000 0.272 65 Q C 0.910 176.912 176.000 0.002 0.000 1.145 65 Q CA 0.267 56.071 55.803 0.001 0.000 0.943 65 Q CB -1.916 26.823 28.738 0.002 0.000 1.338 65 Q HN 0.219 nan 8.270 nan 0.000 0.492 66 V N -0.949 118.966 119.914 0.001 0.000 2.548 66 V HA -0.088 4.052 4.120 0.032 0.000 0.249 66 V C 1.063 177.160 176.094 0.004 0.000 1.055 66 V CA 1.733 64.034 62.300 0.001 0.000 1.065 66 V CB 0.267 32.089 31.823 -0.002 0.000 0.681 66 V HN 0.422 nan 8.190 nan 0.000 0.462 67 V N -3.428 116.490 119.914 0.007 0.000 3.147 67 V HA 0.577 4.716 4.120 0.032 0.000 0.306 67 V C -0.922 175.180 176.094 0.013 0.000 1.209 67 V CA -1.461 60.846 62.300 0.013 0.000 1.023 67 V CB 2.145 33.980 31.823 0.019 0.000 1.059 67 V HN 0.090 nan 8.190 nan 0.000 0.435 68 K N 0.713 121.125 120.400 0.020 0.000 2.098 68 K HA 0.500 4.839 4.320 0.032 0.000 0.261 68 K C 0.753 177.368 176.600 0.026 0.000 0.987 68 K CA -0.842 55.458 56.287 0.021 0.000 0.916 68 K CB 1.643 34.159 32.500 0.026 0.000 1.039 68 K HN 0.756 nan 8.250 nan 0.000 0.455 69 R N 1.562 122.076 120.500 0.023 0.000 2.127 69 R HA -0.163 4.197 4.340 0.032 0.000 0.238 69 R C 1.315 177.651 176.300 0.061 0.000 1.134 69 R CA 1.733 57.842 56.100 0.016 0.000 0.975 69 R CB -0.116 30.189 30.300 0.008 0.000 0.865 69 R HN 0.587 nan 8.270 nan 0.000 0.447 70 E N 0.527 120.778 120.200 0.085 0.000 2.268 70 E HA -0.151 4.219 4.350 0.032 0.000 0.195 70 E C 1.271 177.928 176.600 0.095 0.000 0.995 70 E CA 1.014 57.476 56.400 0.103 0.000 0.836 70 E CB 0.092 29.833 29.700 0.069 0.000 0.763 70 E HN 0.573 nan 8.360 nan 0.000 0.491 71 E N -0.210 120.037 120.200 0.077 0.000 2.435 71 E HA 0.061 4.431 4.350 0.032 0.000 0.195 71 E C 0.398 177.066 176.600 0.114 0.000 1.029 71 E CA -0.042 56.408 56.400 0.084 0.000 0.865 71 E CB 0.375 30.110 29.700 0.059 0.000 0.833 71 E HN 0.113 nan 8.360 nan 0.000 0.510 72 L N 0.718 122.002 121.223 0.103 0.000 2.357 72 L HA 0.335 4.694 4.340 0.032 0.000 0.273 72 L C -0.593 176.373 176.870 0.159 0.000 1.080 72 L CA -0.682 54.231 54.840 0.122 0.000 0.803 72 L CB 0.845 42.934 42.059 0.050 0.000 1.174 72 L HN -0.031 nan 8.230 nan 0.000 0.443 73 F N 4.177 124.168 119.950 0.069 0.000 2.532 73 F HA 0.466 5.012 4.527 0.032 0.000 0.365 73 F C -0.628 175.213 175.800 0.070 0.000 1.112 73 F CA -0.661 57.361 58.000 0.037 0.000 1.082 73 F CB 0.689 39.676 39.000 -0.021 0.000 1.319 73 F HN 0.075 nan 8.300 nan 0.000 0.457 74 I N 6.750 127.280 120.570 -0.066 0.000 2.339 74 I HA 0.407 4.596 4.170 0.032 0.000 0.290 74 I C -0.467 175.641 176.117 -0.016 0.000 0.994 74 I CA -0.930 60.382 61.300 0.019 0.000 1.191 74 I CB 1.196 39.154 38.000 -0.070 0.000 1.343 74 I HN 0.111 nan 8.210 nan 0.000 0.458 75 V N 5.252 125.254 119.914 0.147 0.000 2.555 75 V HA 0.666 4.806 4.120 0.032 0.000 0.302 75 V C 0.162 176.325 176.094 0.115 0.000 1.038 75 V CA -0.321 62.068 62.300 0.149 0.000 0.887 75 V CB 1.910 33.898 31.823 0.274 0.000 0.991 75 V HN 0.903 nan 8.190 nan 0.000 0.434 76 S N 3.642 119.419 115.700 0.128 0.000 2.720 76 S HA 0.789 5.278 4.470 0.032 0.000 0.287 76 S C -1.521 173.117 174.600 0.063 0.000 1.168 76 S CA -0.821 57.445 58.200 0.109 0.000 0.832 76 S CB 2.071 65.362 63.200 0.151 0.000 1.166 76 S HN 0.727 nan 8.310 nan 0.000 0.493 77 K N 1.010 121.364 120.400 -0.077 0.000 2.498 77 K HA 0.469 4.808 4.320 0.032 0.000 0.254 77 K C -1.703 174.769 176.600 -0.214 0.000 0.933 77 K CA -0.775 55.304 56.287 -0.346 0.000 0.806 77 K CB 1.961 34.156 32.500 -0.509 0.000 1.301 77 K HN 0.431 nan 8.250 nan 0.000 0.432 78 L N 3.267 124.221 121.223 -0.448 0.000 2.313 78 L HA 0.254 4.614 4.340 0.032 0.000 0.282 78 L C -0.351 176.672 176.870 0.256 0.000 1.092 78 L CA -0.038 54.748 54.840 -0.090 0.000 0.831 78 L CB 0.286 42.207 42.059 -0.229 0.000 1.159 78 L HN 0.663 nan 8.230 nan 0.000 0.442 79 W N 5.902 127.335 121.300 0.221 0.000 2.161 79 W HA 0.107 4.793 4.660 0.044 0.000 0.344 79 W C 0.837 177.409 176.519 0.087 0.000 1.262 79 W CA -0.957 56.484 57.345 0.160 0.000 1.270 79 W CB 1.336 30.883 29.460 0.144 0.000 1.126 79 W HN 0.683 nan 8.180 nan 0.000 0.598 80 C N 1.511 119.769 119.300 -1.736 0.000 2.403 80 C HA -0.221 4.259 4.460 0.032 0.000 0.282 80 C C 2.418 176.795 174.990 -1.023 0.000 1.297 80 C CA 1.916 59.917 59.018 -1.695 0.000 1.785 80 C CB -1.891 24.165 27.740 -2.807 0.000 1.963 80 C HN 0.735 nan 8.230 nan 0.000 0.507 81 T N -3.456 110.730 114.554 -0.614 0.000 3.194 81 T HA 0.055 4.424 4.350 0.032 0.000 0.251 81 T C 0.434 174.880 174.700 -0.423 0.000 1.132 81 T CA 0.552 62.437 62.100 -0.358 0.000 1.028 81 T CB -0.539 68.205 68.868 -0.205 0.000 0.976 81 T HN 0.624 nan 8.240 nan 0.000 0.535 82 Y N -0.467 119.862 120.300 0.048 0.000 2.706 82 Y HA 0.415 4.983 4.550 0.031 0.000 0.255 82 Y C 1.655 177.662 175.900 0.177 0.000 1.163 82 Y CA -1.389 56.787 58.100 0.126 0.000 1.174 82 Y CB -0.394 38.156 38.460 0.149 0.000 1.200 82 Y HN 0.419 nan 8.280 nan 0.000 0.544 83 H N -0.333 118.767 119.070 0.050 0.000 2.524 83 H HA -0.013 4.554 4.556 0.019 0.000 0.282 83 H C 0.241 175.605 175.328 0.061 0.000 1.016 83 H CA 0.120 56.192 56.048 0.039 0.000 1.270 83 H CB 0.492 30.243 29.762 -0.018 0.000 1.394 83 H HN 0.295 nan 8.280 nan 0.000 0.568 84 E N 1.268 121.579 120.200 0.184 0.000 2.413 84 E HA -0.071 4.298 4.350 0.032 0.000 0.263 84 E C 1.382 178.046 176.600 0.107 0.000 1.015 84 E CA -0.061 56.413 56.400 0.123 0.000 0.916 84 E CB 0.831 30.591 29.700 0.099 0.000 0.947 84 E HN 0.334 nan 8.360 nan 0.000 0.440 85 K N 1.980 122.427 120.400 0.077 0.000 2.113 85 K HA -0.142 4.197 4.320 0.032 0.000 0.208 85 K C 1.529 178.163 176.600 0.055 0.000 1.047 85 K CA 1.938 58.258 56.287 0.056 0.000 0.928 85 K CB -0.370 32.155 32.500 0.042 0.000 0.716 85 K HN 0.491 nan 8.250 nan 0.000 0.446 86 G N -0.000 108.836 108.800 0.061 0.000 2.848 86 G HA2 0.038 4.017 3.960 0.032 0.000 0.208 86 G HA3 0.038 4.017 3.960 0.032 0.000 0.208 86 G C 1.166 176.111 174.900 0.074 0.000 1.152 86 G CA 0.330 45.464 45.100 0.056 0.000 0.789 86 G HN 0.281 nan 8.290 nan 0.000 0.531 87 L N -0.387 120.899 121.223 0.106 0.000 2.642 87 L HA 0.129 4.488 4.340 0.032 0.000 0.233 87 L C 2.498 179.448 176.870 0.133 0.000 1.077 87 L CA 0.032 54.966 54.840 0.158 0.000 0.879 87 L CB 0.243 42.457 42.059 0.258 0.000 1.151 87 L HN 0.014 nan 8.230 nan 0.000 0.495 88 V N 0.753 120.732 119.914 0.108 0.000 2.343 88 V HA -0.313 3.826 4.120 0.032 0.000 0.247 88 V C 2.519 178.631 176.094 0.030 0.000 1.051 88 V CA 2.028 64.381 62.300 0.089 0.000 1.036 88 V CB -0.476 31.391 31.823 0.072 0.000 0.654 88 V HN 0.419 nan 8.190 nan 0.000 0.451 89 K N 0.252 120.653 120.400 0.001 0.000 2.057 89 K HA -0.104 4.236 4.320 0.032 0.000 0.206 89 K C 2.196 178.752 176.600 -0.074 0.000 1.050 89 K CA 1.458 57.718 56.287 -0.045 0.000 0.935 89 K CB -0.575 31.901 32.500 -0.040 0.000 0.715 89 K HN 0.474 nan 8.250 nan 0.000 0.439 90 G N 0.430 109.201 108.800 -0.049 0.000 2.422 90 G HA2 -0.263 3.717 3.960 0.032 0.000 0.218 90 G HA3 -0.263 3.717 3.960 0.032 0.000 0.218 90 G C 1.538 176.349 174.900 -0.150 0.000 1.146 90 G CA 0.923 45.981 45.100 -0.070 0.000 0.769 90 G HN 0.434 nan 8.290 nan 0.000 0.547 91 A N -0.151 122.548 122.820 -0.201 0.000 1.902 91 A HA -0.097 4.242 4.320 0.032 0.000 0.217 91 A C 2.583 180.008 177.584 -0.264 0.000 1.181 91 A CA 1.784 53.579 52.037 -0.403 0.000 0.623 91 A CB -1.163 17.526 19.000 -0.518 0.000 0.818 91 A HN 0.516 nan 8.150 nan 0.000 0.443 92 C N -0.773 118.411 119.300 -0.193 0.000 2.446 92 C HA -0.101 4.378 4.460 0.032 0.000 0.277 92 C C 2.754 177.563 174.990 -0.302 0.000 1.275 92 C CA 1.465 60.251 59.018 -0.386 0.000 1.727 92 C CB -1.239 26.176 27.740 -0.542 0.000 2.010 92 C HN 0.631 nan 8.230 nan 0.000 0.486 93 Q N 0.679 120.353 119.800 -0.211 0.000 2.124 93 Q HA -0.198 4.161 4.340 0.032 0.000 0.202 93 Q C 2.160 178.081 176.000 -0.132 0.000 0.977 93 Q CA 1.716 57.427 55.803 -0.154 0.000 0.850 93 Q CB -0.445 28.227 28.738 -0.110 0.000 0.901 93 Q HN 0.656 nan 8.270 nan 0.000 0.429 94 K N 0.622 120.932 120.400 -0.149 0.000 2.026 94 K HA -0.077 4.262 4.320 0.032 0.000 0.208 94 K C 1.994 178.541 176.600 -0.087 0.000 1.048 94 K CA 1.794 58.010 56.287 -0.117 0.000 0.929 94 K CB -0.643 31.751 32.500 -0.177 0.000 0.713 94 K HN 0.013 nan 8.250 nan 0.000 0.439 95 T N 1.322 115.803 114.554 -0.122 0.000 2.720 95 T HA -0.088 4.282 4.350 0.032 0.000 0.268 95 T C 1.687 176.339 174.700 -0.079 0.000 1.037 95 T CA 1.620 63.683 62.100 -0.061 0.000 1.144 95 T CB -0.212 68.626 68.868 -0.050 0.000 0.864 95 T HN 0.140 nan 8.240 nan 0.000 0.444 96 L N 0.510 121.655 121.223 -0.130 0.000 2.056 96 L HA -0.094 4.266 4.340 0.032 0.000 0.207 96 L C 2.880 179.701 176.870 -0.082 0.000 1.078 96 L CA 0.976 55.742 54.840 -0.123 0.000 0.749 96 L CB -0.510 41.463 42.059 -0.144 0.000 0.901 96 L HN 0.223 nan 8.230 nan 0.000 0.433 97 S N -0.267 115.393 115.700 -0.067 0.000 2.359 97 S HA -0.202 4.287 4.470 0.032 0.000 0.224 97 S C 1.548 176.135 174.600 -0.022 0.000 1.035 97 S CA 1.548 59.724 58.200 -0.041 0.000 1.018 97 S CB -0.309 62.872 63.200 -0.032 0.000 0.876 97 S HN 0.432 nan 8.310 nan 0.000 0.448 98 D N 1.399 121.795 120.400 -0.007 0.000 2.117 98 D HA -0.022 4.638 4.640 0.032 0.000 0.197 98 D C 1.683 177.985 176.300 0.004 0.000 0.987 98 D CA 0.800 54.810 54.000 0.017 0.000 0.829 98 D CB -0.326 40.505 40.800 0.052 0.000 0.961 98 D HN 0.308 nan 8.370 nan 0.000 0.460 99 L N -0.162 121.052 121.223 -0.015 0.000 2.552 99 L HA 0.023 4.382 4.340 0.032 0.000 0.227 99 L C 0.372 177.215 176.870 -0.045 0.000 1.146 99 L CA 0.226 55.050 54.840 -0.027 0.000 0.858 99 L CB -0.275 41.758 42.059 -0.043 0.000 0.969 99 L HN -0.005 nan 8.230 nan 0.000 0.451 100 K N 0.643 121.016 120.400 -0.046 0.000 3.150 100 K HA -0.171 4.168 4.320 0.032 0.000 0.267 100 K C -0.673 175.881 176.600 -0.078 0.000 1.028 100 K CA 0.383 56.640 56.287 -0.050 0.000 0.753 100 K CB -1.595 30.885 32.500 -0.034 0.000 1.288 100 K HN 0.262 nan 8.250 nan 0.000 0.473 101 L N -0.495 120.664 121.223 -0.105 0.000 2.319 101 L HA 0.346 4.706 4.340 0.032 0.000 0.267 101 L C 0.983 177.774 176.870 -0.132 0.000 1.011 101 L CA -0.937 53.806 54.840 -0.162 0.000 0.818 101 L CB 1.358 43.273 42.059 -0.241 0.000 1.316 101 L HN 0.025 nan 8.230 nan 0.000 0.432 102 D N -0.281 120.042 120.400 -0.129 0.000 2.379 102 D HA 0.089 4.748 4.640 0.032 0.000 0.208 102 D C -0.637 175.686 176.300 0.038 0.000 1.065 102 D CA 0.744 54.724 54.000 -0.033 0.000 0.848 102 D CB 0.605 41.427 40.800 0.037 0.000 0.949 102 D HN 0.426 nan 8.370 nan 0.000 0.509 103 Y N -1.424 118.807 120.300 -0.115 0.000 2.597 103 Y HA 0.569 5.137 4.550 0.031 0.000 0.340 103 Y C -1.442 174.360 175.900 -0.163 0.000 1.097 103 Y CA -1.411 56.601 58.100 -0.146 0.000 1.037 103 Y CB 0.774 39.150 38.460 -0.141 0.000 1.305 103 Y HN -0.367 nan 8.280 nan 0.000 0.463 104 L N 2.486 123.665 121.223 -0.074 0.000 2.334 104 L HA 0.375 4.734 4.340 0.032 0.000 0.275 104 L C 0.361 177.199 176.870 -0.054 0.000 1.036 104 L CA -0.625 54.126 54.840 -0.147 0.000 0.807 104 L CB 1.371 43.343 42.059 -0.145 0.000 1.231 104 L HN 0.831 nan 8.230 nan 0.000 0.438 105 D N 1.204 121.451 120.400 -0.255 0.000 2.194 105 D HA 0.037 4.697 4.640 0.032 0.000 0.204 105 D C -0.094 175.951 176.300 -0.425 0.000 0.964 105 D CA 1.295 55.001 54.000 -0.490 0.000 0.846 105 D CB 0.710 40.714 40.800 -1.328 0.000 0.962 105 D HN 0.084 nan 8.370 nan 0.000 0.490 106 L N -0.076 121.002 121.223 -0.242 0.000 2.493 106 L HA 0.348 4.707 4.340 0.032 0.000 0.265 106 L C -2.046 174.886 176.870 0.104 0.000 0.954 106 L CA -0.897 53.937 54.840 -0.009 0.000 0.844 106 L CB 2.218 44.369 42.059 0.153 0.000 1.302 106 L HN -0.233 nan 8.230 nan 0.000 0.405 107 Y N 4.883 125.147 120.300 -0.060 0.000 2.361 107 Y HA 0.741 5.309 4.550 0.031 0.000 0.337 107 Y C -1.557 174.317 175.900 -0.044 0.000 0.965 107 Y CA -1.014 57.048 58.100 -0.064 0.000 1.091 107 Y CB 1.625 40.031 38.460 -0.091 0.000 1.182 107 Y HN 0.576 nan 8.280 nan 0.000 0.450 108 L N 6.525 127.563 121.223 -0.309 0.000 2.334 108 L HA 0.532 4.891 4.340 0.032 0.000 0.276 108 L C -0.403 176.263 176.870 -0.340 0.000 1.014 108 L CA -1.070 53.622 54.840 -0.246 0.000 0.815 108 L CB 2.010 43.953 42.059 -0.194 0.000 1.268 108 L HN 0.539 nan 8.230 nan 0.000 0.428 109 I N 1.917 122.381 120.570 -0.177 0.000 2.505 109 I HA -0.056 4.134 4.170 0.032 0.000 0.287 109 I C 1.274 177.410 176.117 0.032 0.000 1.104 109 I CA 0.160 61.410 61.300 -0.084 0.000 1.387 109 I CB 0.504 38.519 38.000 0.025 0.000 1.404 109 I HN 0.742 nan 8.210 nan 0.000 0.528 110 H N 5.861 124.913 119.070 -0.030 0.000 2.389 110 H HA -0.050 4.525 4.556 0.031 0.000 0.299 110 H C -0.395 174.807 175.328 -0.209 0.000 1.081 110 H CA 1.076 57.092 56.048 -0.054 0.000 1.345 110 H CB 0.449 30.301 29.762 0.150 0.000 1.393 110 H HN 0.546 nan 8.280 nan 0.000 0.520 111 W N -1.297 120.073 121.300 0.117 0.000 3.217 111 W HA 0.248 4.924 4.660 0.027 0.000 0.323 111 W C -1.878 174.628 176.519 -0.021 0.000 1.216 111 W CA -2.002 55.326 57.345 -0.028 0.000 1.194 111 W CB 1.356 30.605 29.460 -0.353 0.000 1.397 111 W HN -0.174 nan 8.180 nan 0.000 0.537 112 P HA -0.054 nan 4.420 nan 0.000 0.230 112 P C 0.532 177.749 177.300 -0.138 0.000 1.158 112 P CA 1.038 63.940 63.100 -0.330 0.000 0.769 112 P CB 0.052 31.207 31.700 -0.908 0.000 0.807 113 T N -1.823 112.554 114.554 -0.295 0.000 2.771 113 T HA 0.578 4.947 4.350 0.032 0.000 0.291 113 T C 0.617 174.781 174.700 -0.894 0.000 0.954 113 T CA -0.744 60.966 62.100 -0.650 0.000 1.045 113 T CB 1.394 69.653 68.868 -1.016 0.000 0.917 113 T HN 0.001 nan 8.240 nan 0.000 0.484 114 G N 2.747 111.232 108.800 -0.524 0.000 2.356 114 G HA2 0.565 4.545 3.960 0.032 0.000 0.298 114 G HA3 0.565 4.545 3.960 0.032 0.000 0.298 114 G C -0.969 173.876 174.900 -0.092 0.000 1.145 114 G CA -0.593 44.110 45.100 -0.662 0.000 0.850 114 G HN 0.585 nan 8.290 nan 0.000 0.487 115 F N 0.202 119.933 119.950 -0.366 0.000 2.507 115 F HA 0.488 5.030 4.527 0.025 0.000 0.327 115 F C 0.734 176.448 175.800 -0.144 0.000 1.068 115 F CA -2.088 55.789 58.000 -0.206 0.000 0.965 115 F CB 1.899 40.727 39.000 -0.287 0.000 1.192 115 F HN 0.363 nan 8.300 nan 0.000 0.476 116 K N 3.649 124.119 120.400 0.118 0.000 2.491 116 K HA 0.047 4.387 4.320 0.032 0.000 0.279 116 K C -2.475 174.139 176.600 0.023 0.000 1.026 116 K CA -0.951 55.364 56.287 0.046 0.000 1.070 116 K CB 0.197 32.712 32.500 0.025 0.000 0.887 116 K HN 0.168 nan 8.250 nan 0.000 0.481 117 P HA 0.206 nan 4.420 nan 0.000 0.271 117 P C -0.328 176.966 177.300 -0.011 0.000 1.218 117 P CA -0.191 62.885 63.100 -0.040 0.000 0.780 117 P CB 1.283 32.974 31.700 -0.015 0.000 0.901 118 G N 1.036 109.823 108.800 -0.021 0.000 2.324 118 G HA2 0.056 4.035 3.960 0.032 0.000 0.293 118 G HA3 0.056 4.035 3.960 0.032 0.000 0.293 118 G C -0.064 174.850 174.900 0.022 0.000 1.297 118 G CA -0.659 44.449 45.100 0.012 0.000 0.853 118 G HN 0.263 nan 8.290 nan 0.000 0.535 119 K N -0.126 120.284 120.400 0.017 0.000 2.296 119 K HA 0.073 4.412 4.320 0.032 0.000 0.200 119 K C 0.493 177.031 176.600 -0.102 0.000 1.048 119 K CA 0.649 56.930 56.287 -0.011 0.000 0.966 119 K CB 0.157 32.647 32.500 -0.017 0.000 0.754 119 K HN 0.478 nan 8.250 nan 0.000 0.466 120 E N 0.513 120.691 120.200 -0.037 0.000 2.259 120 E HA 0.032 4.401 4.350 0.032 0.000 0.281 120 E C 0.066 176.762 176.600 0.159 0.000 1.037 120 E CA -0.436 55.956 56.400 -0.014 0.000 0.854 120 E CB 0.526 30.252 29.700 0.045 0.000 1.051 120 E HN -0.003 nan 8.360 nan 0.000 0.409 121 F N 1.267 121.327 119.950 0.184 0.000 2.259 121 F HA 0.012 4.556 4.527 0.029 0.000 0.298 121 F C 0.808 176.745 175.800 0.229 0.000 1.088 121 F CA 0.603 58.738 58.000 0.226 0.000 1.358 121 F CB 0.012 38.986 39.000 -0.043 0.000 1.040 121 F HN 0.376 nan 8.300 nan 0.000 0.505 122 F N 1.549 121.757 119.950 0.429 0.000 2.550 122 F HA 0.331 4.881 4.527 0.037 0.000 0.348 122 F C -2.306 173.508 175.800 0.023 0.000 1.219 122 F CA -2.500 55.627 58.000 0.212 0.000 1.203 122 F CB 0.229 39.319 39.000 0.152 0.000 1.436 122 F HN -0.273 nan 8.300 nan 0.000 0.541 123 P HA 0.182 nan 4.420 nan 0.000 0.271 123 P C -0.642 176.631 177.300 -0.046 0.000 1.220 123 P CA 0.259 63.375 63.100 0.026 0.000 0.768 123 P CB 1.581 33.288 31.700 0.011 0.000 0.848 124 L N 2.523 123.732 121.223 -0.022 0.000 2.323 124 L HA 0.421 4.781 4.340 0.032 0.000 0.265 124 L C 0.826 177.672 176.870 -0.040 0.000 1.012 124 L CA -1.102 53.710 54.840 -0.048 0.000 0.820 124 L CB 1.650 43.690 42.059 -0.032 0.000 1.334 124 L HN 0.357 nan 8.230 nan 0.000 0.427 125 D N -0.768 119.602 120.400 -0.049 0.000 2.478 125 D HA 0.063 4.723 4.640 0.032 0.000 0.269 125 D C 0.512 176.794 176.300 -0.031 0.000 1.232 125 D CA -0.432 53.545 54.000 -0.038 0.000 1.059 125 D CB 0.664 41.439 40.800 -0.042 0.000 1.104 125 D HN 0.518 nan 8.370 nan 0.000 0.566 126 E N -1.189 118.995 120.200 -0.026 0.000 2.338 126 E HA -0.051 4.319 4.350 0.032 0.000 0.197 126 E C 0.981 177.567 176.600 -0.024 0.000 1.007 126 E CA 0.658 57.046 56.400 -0.021 0.000 0.849 126 E CB 0.067 29.756 29.700 -0.017 0.000 0.774 126 E HN 0.291 nan 8.360 nan 0.000 0.506 127 S N -1.027 114.655 115.700 -0.029 0.000 2.577 127 S HA 0.186 4.675 4.470 0.032 0.000 0.219 127 S C 1.072 175.649 174.600 -0.039 0.000 0.962 127 S CA 0.438 58.619 58.200 -0.032 0.000 0.921 127 S CB 1.020 64.201 63.200 -0.032 0.000 0.789 127 S HN 0.476 nan 8.310 nan 0.000 0.497 128 G N 2.144 110.918 108.800 -0.042 0.000 2.176 128 G HA2 -0.204 3.776 3.960 0.032 0.000 0.232 128 G HA3 -0.204 3.776 3.960 0.032 0.000 0.232 128 G C -0.256 174.604 174.900 -0.068 0.000 0.986 128 G CA -0.591 44.478 45.100 -0.051 0.000 0.643 128 G HN 0.469 nan 8.290 nan 0.000 0.522 129 N N 0.329 118.987 118.700 -0.070 0.000 2.529 129 N HA 0.385 5.144 4.740 0.032 0.000 0.278 129 N C 0.386 175.828 175.510 -0.114 0.000 1.146 129 N CA -0.161 52.836 53.050 -0.088 0.000 0.980 129 N CB 2.356 40.797 38.487 -0.077 0.000 1.124 129 N HN 0.170 nan 8.380 nan 0.000 0.458 130 V N 2.257 122.073 119.914 -0.163 0.000 2.763 130 V HA -0.014 4.126 4.120 0.032 0.000 0.306 130 V C -0.062 175.905 176.094 -0.212 0.000 1.059 130 V CA -0.142 61.988 62.300 -0.283 0.000 1.138 130 V CB 0.840 32.326 31.823 -0.561 0.000 0.940 130 V HN 0.311 nan 8.190 nan 0.000 0.489 131 V N 9.693 129.484 119.914 -0.205 0.000 2.368 131 V HA 0.296 4.435 4.120 0.032 0.000 0.266 131 V C -2.024 174.043 176.094 -0.046 0.000 1.045 131 V CA -1.399 60.840 62.300 -0.102 0.000 0.899 131 V CB 0.944 32.729 31.823 -0.064 0.000 1.006 131 V HN 0.846 nan 8.190 nan 0.000 0.470 132 P HA 0.219 nan 4.420 nan 0.000 0.272 132 P C -0.310 177.035 177.300 0.075 0.000 1.240 132 P CA -0.181 62.979 63.100 0.099 0.000 0.791 132 P CB 0.581 32.173 31.700 -0.181 0.000 0.978 133 S N -0.780 114.996 115.700 0.126 0.000 2.608 133 S HA 0.288 4.777 4.470 0.032 0.000 0.291 133 S C 0.393 175.024 174.600 0.051 0.000 1.146 133 S CA -0.475 57.765 58.200 0.066 0.000 1.043 133 S CB 0.963 64.197 63.200 0.056 0.000 1.037 133 S HN 0.346 nan 8.310 nan 0.000 0.520 134 D N 1.655 122.075 120.400 0.034 0.000 2.344 134 D HA 0.103 4.762 4.640 0.032 0.000 0.242 134 D C 0.555 176.884 176.300 0.048 0.000 1.159 134 D CA 0.014 54.028 54.000 0.024 0.000 0.859 134 D CB -0.581 40.227 40.800 0.013 0.000 0.925 134 D HN 0.735 nan 8.370 nan 0.000 0.510 135 T N -1.327 113.274 114.554 0.079 0.000 2.913 135 T HA 0.361 4.730 4.350 0.032 0.000 0.287 135 T C 0.349 175.118 174.700 0.115 0.000 1.008 135 T CA -1.036 61.124 62.100 0.101 0.000 1.067 135 T CB 1.439 70.392 68.868 0.141 0.000 0.996 135 T HN 0.169 nan 8.240 nan 0.000 0.513 136 N N 1.609 120.369 118.700 0.100 0.000 2.402 136 N HA 0.276 5.036 4.740 0.032 0.000 0.294 136 N C 1.442 177.012 175.510 0.102 0.000 1.203 136 N CA -1.062 52.043 53.050 0.092 0.000 0.838 136 N CB 2.002 40.526 38.487 0.062 0.000 1.306 136 N HN 0.789 nan 8.380 nan 0.000 0.510 137 I N -1.880 118.742 120.570 0.088 0.000 2.361 137 I HA -0.213 3.976 4.170 0.032 0.000 0.251 137 I C 1.714 177.936 176.117 0.176 0.000 1.133 137 I CA 1.040 62.415 61.300 0.124 0.000 1.413 137 I CB -0.307 37.749 38.000 0.092 0.000 1.073 137 I HN 0.365 nan 8.210 nan 0.000 0.424 138 L N 0.947 122.253 121.223 0.138 0.000 2.027 138 L HA -0.143 4.216 4.340 0.032 0.000 0.206 138 L C 2.316 179.293 176.870 0.178 0.000 1.074 138 L CA 1.399 56.337 54.840 0.163 0.000 0.745 138 L CB -0.887 41.232 42.059 0.100 0.000 0.898 138 L HN 0.260 nan 8.230 nan 0.000 0.433 139 D N -0.493 119.980 120.400 0.121 0.000 2.144 139 D HA -0.124 4.536 4.640 0.032 0.000 0.200 139 D C 2.180 178.534 176.300 0.089 0.000 0.978 139 D CA 1.399 55.456 54.000 0.095 0.000 0.833 139 D CB -0.145 40.698 40.800 0.073 0.000 0.961 139 D HN 0.238 nan 8.370 nan 0.000 0.470 140 T N 0.264 114.874 114.554 0.093 0.000 2.746 140 T HA -0.173 4.197 4.350 0.032 0.000 0.267 140 T C 1.644 176.392 174.700 0.081 0.000 1.039 140 T CA 0.761 62.883 62.100 0.037 0.000 1.142 140 T CB -0.298 68.518 68.868 -0.087 0.000 0.866 140 T HN 0.384 nan 8.240 nan 0.000 0.444 141 W N 1.828 123.118 121.300 -0.016 0.000 2.358 141 W HA -0.117 4.556 4.660 0.021 0.000 0.303 141 W C 2.528 179.056 176.519 0.014 0.000 1.208 141 W CA 1.045 58.387 57.345 -0.005 0.000 1.274 141 W CB -0.346 29.122 29.460 0.013 0.000 1.138 141 W HN 0.303 nan 8.180 nan 0.000 0.515 142 A N 0.974 123.823 122.820 0.049 0.000 1.940 142 A HA -0.138 4.201 4.320 0.032 0.000 0.219 142 A C 2.119 179.638 177.584 -0.109 0.000 1.176 142 A CA 2.604 54.615 52.037 -0.043 0.000 0.631 142 A CB -1.268 17.750 19.000 0.030 0.000 0.814 142 A HN 0.316 nan 8.150 nan 0.000 0.446 143 A N -0.782 121.993 122.820 -0.076 0.000 1.933 143 A HA -0.112 4.228 4.320 0.032 0.000 0.218 143 A C 2.168 179.673 177.584 -0.131 0.000 1.175 143 A CA 1.859 53.853 52.037 -0.071 0.000 0.628 143 A CB -0.471 18.515 19.000 -0.022 0.000 0.814 143 A HN 0.452 nan 8.150 nan 0.000 0.444 144 M N -0.443 119.010 119.600 -0.245 0.000 2.159 144 M HA -0.134 4.366 4.480 0.032 0.000 0.263 144 M C 1.824 177.895 176.300 -0.381 0.000 1.063 144 M CA 1.372 56.468 55.300 -0.341 0.000 1.110 144 M CB -1.335 30.907 32.600 -0.596 0.000 1.374 144 M HN 0.532 nan 8.290 nan 0.000 0.411 145 E N 0.342 120.284 120.200 -0.430 0.000 2.106 145 E HA -0.177 4.193 4.350 0.032 0.000 0.192 145 E C 1.885 178.456 176.600 -0.049 0.000 0.984 145 E CA 0.955 57.243 56.400 -0.187 0.000 0.806 145 E CB -0.049 29.570 29.700 -0.134 0.000 0.750 145 E HN 0.593 nan 8.360 nan 0.000 0.458 146 E N 0.672 120.824 120.200 -0.080 0.000 2.153 146 E HA -0.170 4.200 4.350 0.032 0.000 0.194 146 E C 2.187 178.750 176.600 -0.060 0.000 0.988 146 E CA 0.643 57.017 56.400 -0.044 0.000 0.811 146 E CB -0.100 29.575 29.700 -0.042 0.000 0.746 146 E HN 0.289 nan 8.360 nan 0.000 0.466 147 L N 0.654 121.823 121.223 -0.091 0.000 2.079 147 L HA -0.193 4.167 4.340 0.032 0.000 0.210 147 L C 2.493 179.289 176.870 -0.123 0.000 1.081 147 L CA 0.756 55.533 54.840 -0.106 0.000 0.752 147 L CB -0.605 41.387 42.059 -0.113 0.000 0.896 147 L HN 0.040 nan 8.230 nan 0.000 0.433 148 V N -0.328 119.497 119.914 -0.149 0.000 2.295 148 V HA -0.281 3.858 4.120 0.032 0.000 0.246 148 V C 1.839 177.851 176.094 -0.136 0.000 1.049 148 V CA 1.904 64.078 62.300 -0.210 0.000 1.024 148 V CB -0.501 31.068 31.823 -0.424 0.000 0.648 148 V HN 0.434 nan 8.190 nan 0.000 0.447 149 D N -0.286 120.088 120.400 -0.045 0.000 2.371 149 D HA -0.062 4.597 4.640 0.032 0.000 0.221 149 D C 1.736 178.015 176.300 -0.035 0.000 0.986 149 D CA 0.607 54.605 54.000 -0.003 0.000 0.899 149 D CB 0.040 40.875 40.800 0.059 0.000 0.902 149 D HN 0.613 nan 8.370 nan 0.000 0.530 150 E N -0.752 119.414 120.200 -0.058 0.000 2.498 150 E HA 0.253 4.623 4.350 0.032 0.000 0.203 150 E C 1.153 177.711 176.600 -0.071 0.000 1.013 150 E CA 0.098 56.463 56.400 -0.058 0.000 0.927 150 E CB 0.899 30.564 29.700 -0.057 0.000 1.012 150 E HN 0.137 nan 8.360 nan 0.000 0.482 151 G N 1.455 110.200 108.800 -0.091 0.000 2.162 151 G HA2 -0.259 3.720 3.960 0.032 0.000 0.260 151 G HA3 -0.259 3.720 3.960 0.032 0.000 0.260 151 G C 0.861 175.706 174.900 -0.092 0.000 0.976 151 G CA 0.122 45.159 45.100 -0.105 0.000 0.655 151 G HN 0.223 nan 8.290 nan 0.000 0.533 152 L N -0.112 121.054 121.223 -0.096 0.000 2.270 152 L HA 0.341 4.700 4.340 0.032 0.000 0.210 152 L C 1.593 178.406 176.870 -0.094 0.000 1.104 152 L CA 1.934 56.717 54.840 -0.095 0.000 0.804 152 L CB -0.533 41.440 42.059 -0.144 0.000 0.937 152 L HN 0.876 nan 8.230 nan 0.000 0.450 153 V N -4.680 115.165 119.914 -0.115 0.000 2.925 153 V HA 0.472 4.612 4.120 0.032 0.000 0.311 153 V C 0.663 176.678 176.094 -0.132 0.000 1.104 153 V CA -0.899 61.340 62.300 -0.102 0.000 0.954 153 V CB 2.430 34.184 31.823 -0.115 0.000 1.022 153 V HN -0.083 nan 8.190 nan 0.000 0.427 154 K N 2.021 122.351 120.400 -0.117 0.000 2.323 154 K HA 0.581 4.920 4.320 0.032 0.000 0.197 154 K C 0.547 177.053 176.600 -0.156 0.000 1.043 154 K CA 1.270 57.455 56.287 -0.170 0.000 0.997 154 K CB 0.934 33.327 32.500 -0.177 0.000 0.807 154 K HN 1.127 nan 8.250 nan 0.000 0.497 155 A N 1.345 124.099 122.820 -0.111 0.000 2.572 155 A HA 0.704 5.043 4.320 0.032 0.000 0.295 155 A C -0.932 176.636 177.584 -0.027 0.000 1.072 155 A CA -0.904 51.096 52.037 -0.061 0.000 0.691 155 A CB 1.257 20.274 19.000 0.028 0.000 1.291 155 A HN 0.182 nan 8.150 nan 0.000 0.404 156 I N -1.128 119.444 120.570 0.003 0.000 2.828 156 I HA 0.995 5.184 4.170 0.032 0.000 0.302 156 I C 0.114 176.366 176.117 0.225 0.000 1.101 156 I CA -0.832 60.486 61.300 0.029 0.000 1.031 156 I CB 2.331 40.196 38.000 -0.225 0.000 1.231 156 I HN 0.979 nan 8.210 nan 0.000 0.427 157 G N 3.812 112.749 108.800 0.228 0.000 2.619 157 G HA2 0.714 4.693 3.960 0.032 0.000 0.305 157 G HA3 0.714 4.693 3.960 0.032 0.000 0.305 157 G C -1.375 173.539 174.900 0.023 0.000 1.330 157 G CA -0.843 44.353 45.100 0.160 0.000 0.789 157 G HN 0.987 nan 8.290 nan 0.000 0.487 158 I N -2.766 117.662 120.570 -0.237 0.000 3.042 158 I HA 0.902 5.091 4.170 0.032 0.000 0.310 158 I C -0.860 175.055 176.117 -0.336 0.000 1.117 158 I CA -1.100 59.863 61.300 -0.561 0.000 1.003 158 I CB 2.303 39.459 38.000 -1.405 0.000 1.228 158 I HN 0.596 nan 8.210 nan 0.000 0.443 159 S N 2.263 117.826 115.700 -0.229 0.000 2.572 159 S HA 0.421 4.911 4.470 0.032 0.000 0.274 159 S C -0.302 174.330 174.600 0.052 0.000 1.150 159 S CA -0.478 57.681 58.200 -0.069 0.000 0.944 159 S CB 0.747 63.875 63.200 -0.119 0.000 1.071 159 S HN 0.925 nan 8.310 nan 0.000 0.479 160 N N 1.366 120.093 118.700 0.044 0.000 2.776 160 N HA -0.147 4.612 4.740 0.032 0.000 0.250 160 N C -1.170 174.468 175.510 0.214 0.000 1.112 160 N CA 0.818 53.910 53.050 0.069 0.000 0.733 160 N CB -1.403 36.846 38.487 -0.397 0.000 1.097 160 N HN 0.443 nan 8.380 nan 0.000 0.558 161 F N 1.943 121.869 119.950 -0.041 0.000 2.410 161 F HA 0.257 4.802 4.527 0.030 0.000 0.348 161 F C 1.461 177.265 175.800 0.006 0.000 1.106 161 F CA -1.240 56.734 58.000 -0.043 0.000 1.163 161 F CB 0.591 39.552 39.000 -0.066 0.000 1.129 161 F HN 0.083 nan 8.300 nan 0.000 0.516 162 N N 1.398 120.150 118.700 0.086 0.000 2.364 162 N HA -0.002 4.758 4.740 0.032 0.000 0.264 162 N C 1.279 176.819 175.510 0.051 0.000 1.263 162 N CA -0.114 52.979 53.050 0.073 0.000 0.959 162 N CB -0.089 38.389 38.487 -0.015 0.000 1.204 162 N HN 0.599 nan 8.380 nan 0.000 0.550 163 H N -0.262 118.701 119.070 -0.177 0.000 2.352 163 H HA -0.029 4.546 4.556 0.032 0.000 0.299 163 H C 1.487 176.634 175.328 -0.302 0.000 1.097 163 H CA 1.615 57.485 56.048 -0.296 0.000 1.311 163 H CB -0.045 29.311 29.762 -0.676 0.000 1.377 163 H HN 0.513 nan 8.280 nan 0.000 0.504 164 L N 0.317 121.514 121.223 -0.042 0.000 2.093 164 L HA -0.186 4.174 4.340 0.032 0.000 0.208 164 L C 2.760 179.602 176.870 -0.046 0.000 1.085 164 L CA 1.362 56.181 54.840 -0.035 0.000 0.755 164 L CB -0.373 41.642 42.059 -0.074 0.000 0.904 164 L HN 0.377 nan 8.230 nan 0.000 0.435 165 Q N -0.910 118.864 119.800 -0.044 0.000 2.123 165 Q HA -0.134 4.226 4.340 0.032 0.000 0.199 165 Q C 2.295 178.364 176.000 0.115 0.000 0.966 165 Q CA 1.075 56.868 55.803 -0.016 0.000 0.845 165 Q CB -0.032 28.603 28.738 -0.172 0.000 0.907 165 Q HN 0.331 nan 8.270 nan 0.000 0.439 166 V N 1.631 121.619 119.914 0.123 0.000 2.295 166 V HA -0.289 3.850 4.120 0.032 0.000 0.246 166 V C 2.294 178.408 176.094 0.034 0.000 1.049 166 V CA 2.199 64.553 62.300 0.090 0.000 1.024 166 V CB -0.706 31.197 31.823 0.133 0.000 0.648 166 V HN 0.471 nan 8.190 nan 0.000 0.447 167 E N -0.040 120.166 120.200 0.011 0.000 2.110 167 E HA -0.258 4.111 4.350 0.032 0.000 0.193 167 E C 2.190 178.787 176.600 -0.004 0.000 0.988 167 E CA 1.632 58.044 56.400 0.021 0.000 0.804 167 E CB -0.189 29.469 29.700 -0.070 0.000 0.745 167 E HN 0.583 nan 8.360 nan 0.000 0.458 168 M N 0.362 119.954 119.600 -0.012 0.000 2.159 168 M HA -0.144 4.356 4.480 0.032 0.000 0.263 168 M C 2.205 178.480 176.300 -0.041 0.000 1.063 168 M CA 0.948 56.239 55.300 -0.015 0.000 1.110 168 M CB -0.092 32.503 32.600 -0.009 0.000 1.374 168 M HN 0.208 nan 8.290 nan 0.000 0.411 169 I N 0.355 120.875 120.570 -0.084 0.000 2.202 169 I HA -0.238 3.951 4.170 0.032 0.000 0.242 169 I C 2.264 178.257 176.117 -0.206 0.000 1.091 169 I CA 1.631 62.791 61.300 -0.234 0.000 1.368 169 I CB -1.098 36.615 38.000 -0.478 0.000 1.058 169 I HN 0.347 nan 8.210 nan 0.000 0.410 170 L N 0.666 121.801 121.223 -0.146 0.000 2.191 170 L HA -0.180 4.179 4.340 0.032 0.000 0.212 170 L C 1.377 178.216 176.870 -0.051 0.000 1.103 170 L CA 1.026 55.806 54.840 -0.101 0.000 0.769 170 L CB -0.501 41.516 42.059 -0.070 0.000 0.908 170 L HN 0.310 nan 8.230 nan 0.000 0.438 171 N N -0.298 118.381 118.700 -0.034 0.000 2.230 171 N HA 0.012 4.772 4.740 0.032 0.000 0.202 171 N C 0.328 175.833 175.510 -0.007 0.000 1.119 171 N CA 0.122 53.165 53.050 -0.011 0.000 0.851 171 N CB 0.175 38.663 38.487 0.001 0.000 0.990 171 N HN 0.216 nan 8.380 nan 0.000 0.497 172 K N 2.375 122.765 120.400 -0.016 0.000 2.472 172 K HA 0.063 4.403 4.320 0.032 0.000 0.280 172 K C -2.422 174.192 176.600 0.022 0.000 1.028 172 K CA -1.066 55.228 56.287 0.011 0.000 1.045 172 K CB 0.434 32.953 32.500 0.032 0.000 0.902 172 K HN -0.124 nan 8.250 nan 0.000 0.478 173 P HA 0.009 nan 4.420 nan 0.000 0.263 173 P C 0.080 177.394 177.300 0.024 0.000 1.195 173 P CA 0.751 63.863 63.100 0.020 0.000 0.762 173 P CB 0.712 32.423 31.700 0.019 0.000 0.799 174 G N 2.327 111.135 108.800 0.013 0.000 2.143 174 G HA2 -0.277 3.703 3.960 0.032 0.000 0.249 174 G HA3 -0.277 3.703 3.960 0.032 0.000 0.249 174 G C 0.004 174.909 174.900 0.009 0.000 0.981 174 G CA -0.316 44.787 45.100 0.005 0.000 0.665 174 G HN 0.613 nan 8.290 nan 0.000 0.528 175 L N 0.435 121.676 121.223 0.029 0.000 2.640 175 L HA 0.364 4.723 4.340 0.032 0.000 0.280 175 L C 1.462 178.331 176.870 -0.002 0.000 1.229 175 L CA 1.891 56.770 54.840 0.064 0.000 0.919 175 L CB 0.524 42.612 42.059 0.049 0.000 1.168 175 L HN 0.317 nan 8.230 nan 0.000 0.496 176 K N 3.599 123.973 120.400 -0.044 0.000 2.262 176 K HA 0.101 4.440 4.320 0.032 0.000 0.200 176 K C -0.602 175.698 176.600 -0.499 0.000 1.058 176 K CA 0.165 56.252 56.287 -0.333 0.000 0.974 176 K CB 0.295 32.493 32.500 -0.504 0.000 0.910 176 K HN 0.561 nan 8.250 nan 0.000 0.484 177 Y N 1.721 122.125 120.300 0.174 0.000 2.350 177 Y HA 0.352 4.921 4.550 0.031 0.000 0.338 177 Y C -0.546 175.558 175.900 0.341 0.000 0.961 177 Y CA -1.146 57.067 58.100 0.189 0.000 1.100 177 Y CB 1.620 40.146 38.460 0.110 0.000 1.179 177 Y HN -0.198 nan 8.280 nan 0.000 0.454 178 K N 4.324 124.926 120.400 0.336 0.000 2.276 178 K HA 0.245 4.585 4.320 0.032 0.000 0.259 178 K C -2.479 174.288 176.600 0.278 0.000 1.001 178 K CA -1.528 54.875 56.287 0.194 0.000 0.927 178 K CB 0.041 32.580 32.500 0.065 0.000 0.969 178 K HN 0.303 nan 8.250 nan 0.000 0.490 179 P HA -0.025 nan 4.420 nan 0.000 0.268 179 P C -0.597 176.730 177.300 0.046 0.000 1.204 179 P CA 0.132 63.262 63.100 0.049 0.000 0.768 179 P CB 1.153 32.652 31.700 -0.335 0.000 0.842 180 A N 3.239 126.113 122.820 0.091 0.000 1.935 180 A HA 0.167 4.506 4.320 0.032 0.000 0.214 180 A C 0.726 178.313 177.584 0.005 0.000 1.178 180 A CA 1.255 53.320 52.037 0.047 0.000 0.640 180 A CB -0.047 18.998 19.000 0.075 0.000 0.825 180 A HN 0.427 nan 8.150 nan 0.000 0.447 181 V N -0.152 119.762 119.914 -0.001 0.000 2.925 181 V HA 0.310 4.449 4.120 0.032 0.000 0.311 181 V C -0.922 175.128 176.094 -0.073 0.000 1.104 181 V CA -0.928 61.357 62.300 -0.026 0.000 0.954 181 V CB 1.961 33.789 31.823 0.010 0.000 1.022 181 V HN 0.496 nan 8.190 nan 0.000 0.427 182 N N 2.405 121.063 118.700 -0.070 0.000 2.479 182 N HA 0.341 5.100 4.740 0.032 0.000 0.261 182 N C -0.809 174.683 175.510 -0.030 0.000 0.979 182 N CA -0.431 52.571 53.050 -0.080 0.000 0.930 182 N CB 1.408 39.859 38.487 -0.061 0.000 1.172 182 N HN 0.791 nan 8.380 nan 0.000 0.499 183 Q N 5.450 125.243 119.800 -0.012 0.000 2.322 183 Q HA 0.386 4.745 4.340 0.032 0.000 0.256 183 Q C -0.723 175.316 176.000 0.066 0.000 0.960 183 Q CA -0.435 55.403 55.803 0.057 0.000 0.934 183 Q CB 0.617 29.416 28.738 0.103 0.000 1.200 183 Q HN 0.662 nan 8.270 nan 0.000 0.435 184 I N -0.335 120.206 120.570 -0.048 0.000 2.969 184 I HA 0.542 4.732 4.170 0.032 0.000 0.307 184 I C -0.688 174.951 176.117 -0.795 0.000 1.149 184 I CA -1.254 59.873 61.300 -0.288 0.000 1.008 184 I CB 2.055 39.965 38.000 -0.151 0.000 1.232 184 I HN 0.501 nan 8.210 nan 0.000 0.435 185 E N 2.323 121.776 120.200 -1.245 0.000 2.376 185 E HA 0.288 4.657 4.350 0.032 0.000 0.266 185 E C -1.511 174.770 176.600 -0.531 0.000 1.009 185 E CA -0.128 55.611 56.400 -1.102 0.000 0.902 185 E CB 0.979 30.272 29.700 -0.678 0.000 0.972 185 E HN 0.725 nan 8.360 nan 0.000 0.439 186 C N 6.834 125.914 119.300 -0.367 0.000 2.989 186 C HA 0.495 4.975 4.460 0.032 0.000 0.397 186 C C -1.482 173.448 174.990 -0.100 0.000 1.022 186 C CA -0.326 58.517 59.018 -0.291 0.000 1.232 186 C CB 0.356 27.991 27.740 -0.175 0.000 1.638 186 C HN 0.996 nan 8.230 nan 0.000 0.534 187 H N 2.337 121.492 119.070 0.142 0.000 2.917 187 H HA 0.337 4.913 4.556 0.033 0.000 0.299 187 H C -2.848 172.635 175.328 0.258 0.000 1.418 187 H CA -1.129 55.049 56.048 0.216 0.000 1.138 187 H CB 0.604 30.467 29.762 0.168 0.000 1.830 187 H HN 0.102 nan 8.280 nan 0.000 0.514 188 P HA -0.131 nan 4.420 nan 0.000 0.221 188 P C 0.590 178.107 177.300 0.361 0.000 1.145 188 P CA 1.422 64.626 63.100 0.173 0.000 0.795 188 P CB -0.088 31.530 31.700 -0.136 0.000 0.775 189 Y N -2.010 118.582 120.300 0.487 0.000 2.511 189 Y HA 0.316 4.885 4.550 0.032 0.000 0.279 189 Y C 1.043 177.203 175.900 0.433 0.000 1.157 189 Y CA -0.434 57.942 58.100 0.460 0.000 1.300 189 Y CB -0.261 38.489 38.460 0.482 0.000 1.052 189 Y HN -0.118 nan 8.280 nan 0.000 0.529 190 L N 0.359 121.822 121.223 0.400 0.000 2.492 190 L HA 0.275 4.634 4.340 0.032 0.000 0.259 190 L C 0.869 177.713 176.870 -0.044 0.000 1.229 190 L CA 0.064 54.936 54.840 0.054 0.000 0.903 190 L CB 0.355 42.291 42.059 -0.204 0.000 1.114 190 L HN 0.064 nan 8.230 nan 0.000 0.494 191 T N -1.979 112.615 114.554 0.067 0.000 3.043 191 T HA 0.012 4.382 4.350 0.032 0.000 0.263 191 T C 0.656 175.348 174.700 -0.013 0.000 1.094 191 T CA 0.474 62.617 62.100 0.072 0.000 1.127 191 T CB -0.136 68.811 68.868 0.131 0.000 0.905 191 T HN 0.541 nan 8.240 nan 0.000 0.490 192 Q N 0.717 120.498 119.800 -0.031 0.000 2.468 192 Q HA -0.216 4.143 4.340 0.032 0.000 0.289 192 Q C 0.724 176.683 176.000 -0.069 0.000 1.299 192 Q CA 0.958 56.732 55.803 -0.049 0.000 0.838 192 Q CB -1.699 27.002 28.738 -0.062 0.000 1.195 192 Q HN 0.776 nan 8.270 nan 0.000 0.456 193 E N 0.244 120.394 120.200 -0.084 0.000 2.118 193 E HA -0.187 4.183 4.350 0.032 0.000 0.195 193 E C 1.657 178.167 176.600 -0.150 0.000 0.992 193 E CA 0.894 57.234 56.400 -0.099 0.000 0.804 193 E CB 0.072 29.721 29.700 -0.086 0.000 0.741 193 E HN 0.155 nan 8.360 nan 0.000 0.458 194 K N 1.152 121.369 120.400 -0.306 0.000 2.044 194 K HA -0.053 4.287 4.320 0.032 0.000 0.204 194 K C 2.097 178.589 176.600 -0.181 0.000 1.049 194 K CA 0.406 56.384 56.287 -0.515 0.000 0.945 194 K CB -0.600 31.005 32.500 -1.492 0.000 0.724 194 K HN 0.083 nan 8.250 nan 0.000 0.440 195 L N 1.136 122.354 121.223 -0.009 0.000 2.046 195 L HA -0.051 4.308 4.340 0.032 0.000 0.208 195 L C 2.042 179.040 176.870 0.213 0.000 1.077 195 L CA 1.494 56.553 54.840 0.364 0.000 0.747 195 L CB -0.409 41.868 42.059 0.363 0.000 0.896 195 L HN 0.130 nan 8.230 nan 0.000 0.432 196 I N -1.080 119.533 120.570 0.071 0.000 2.202 196 I HA -0.261 3.928 4.170 0.032 0.000 0.242 196 I C 2.547 178.680 176.117 0.026 0.000 1.091 196 I CA 1.133 62.447 61.300 0.023 0.000 1.368 196 I CB -0.424 37.553 38.000 -0.038 0.000 1.058 196 I HN 0.415 nan 8.210 nan 0.000 0.410 197 Q N 0.369 120.185 119.800 0.027 0.000 2.124 197 Q HA -0.268 4.091 4.340 0.032 0.000 0.202 197 Q C 2.189 178.240 176.000 0.085 0.000 0.977 197 Q CA 1.932 57.753 55.803 0.030 0.000 0.850 197 Q CB -0.336 28.411 28.738 0.016 0.000 0.901 197 Q HN 0.540 nan 8.270 nan 0.000 0.429 198 Y N 0.430 120.770 120.300 0.067 0.000 2.097 198 Y HA -0.283 4.286 4.550 0.031 0.000 0.282 198 Y C 2.547 178.450 175.900 0.005 0.000 1.152 198 Y CA 1.799 59.952 58.100 0.088 0.000 1.136 198 Y CB -0.800 37.788 38.460 0.213 0.000 0.975 198 Y HN 0.197 nan 8.280 nan 0.000 0.498 199 C N 0.763 120.040 119.300 -0.038 0.000 2.393 199 C HA -0.265 4.215 4.460 0.032 0.000 0.276 199 C C 2.669 177.548 174.990 -0.184 0.000 1.215 199 C CA 1.732 60.652 59.018 -0.164 0.000 1.743 199 C CB -1.270 26.455 27.740 -0.025 0.000 2.044 199 C HN 0.648 nan 8.230 nan 0.000 0.464 200 Q N 0.778 120.513 119.800 -0.109 0.000 2.170 200 Q HA -0.166 4.193 4.340 0.032 0.000 0.203 200 Q C 2.338 178.268 176.000 -0.116 0.000 0.976 200 Q CA 1.901 57.645 55.803 -0.098 0.000 0.858 200 Q CB -0.353 28.344 28.738 -0.069 0.000 0.907 200 Q HN 0.875 nan 8.270 nan 0.000 0.433 201 S N 0.330 115.948 115.700 -0.136 0.000 2.447 201 S HA -0.052 4.438 4.470 0.032 0.000 0.233 201 S C 1.572 176.070 174.600 -0.170 0.000 1.006 201 S CA 0.697 58.822 58.200 -0.125 0.000 0.957 201 S CB 0.120 63.266 63.200 -0.090 0.000 0.773 201 S HN 0.113 nan 8.310 nan 0.000 0.507 202 K N 0.619 120.863 120.400 -0.260 0.000 2.358 202 K HA 0.289 4.629 4.320 0.032 0.000 0.197 202 K C 1.220 177.720 176.600 -0.168 0.000 1.025 202 K CA 0.546 56.679 56.287 -0.257 0.000 1.104 202 K CB 0.097 32.340 32.500 -0.429 0.000 0.855 202 K HN 0.570 nan 8.250 nan 0.000 0.531 203 G N 2.002 110.722 108.800 -0.133 0.000 2.136 203 G HA2 -0.249 3.730 3.960 0.032 0.000 0.242 203 G HA3 -0.249 3.730 3.960 0.032 0.000 0.242 203 G C 0.073 174.922 174.900 -0.085 0.000 0.989 203 G CA -0.094 44.952 45.100 -0.090 0.000 0.682 203 G HN 0.289 nan 8.290 nan 0.000 0.522 204 I N 1.077 121.581 120.570 -0.111 0.000 2.315 204 I HA 0.351 4.541 4.170 0.032 0.000 0.291 204 I C 0.799 176.869 176.117 -0.078 0.000 1.006 204 I CA -1.004 60.239 61.300 -0.096 0.000 1.265 204 I CB 1.603 39.527 38.000 -0.127 0.000 1.387 204 I HN -0.124 nan 8.210 nan 0.000 0.475 205 V N 7.620 127.498 119.914 -0.060 0.000 2.614 205 V HA 0.140 4.280 4.120 0.032 0.000 0.291 205 V C 0.282 176.346 176.094 -0.050 0.000 1.049 205 V CA -0.416 61.850 62.300 -0.057 0.000 1.038 205 V CB 1.537 33.325 31.823 -0.057 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.475 124.360 119.914 -0.050 0.000 2.394 206 V HA 0.362 4.501 4.120 0.032 0.000 0.282 206 V C 0.359 176.436 176.094 -0.028 0.000 1.031 206 V CA -0.316 61.960 62.300 -0.040 0.000 0.881 206 V CB 1.760 33.555 31.823 -0.047 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.451 207 T N 4.325 118.880 114.554 0.001 0.000 2.795 207 T HA 0.627 4.996 4.350 0.032 0.000 0.282 207 T C 0.133 174.853 174.700 0.033 0.000 0.980 207 T CA -0.259 61.866 62.100 0.041 0.000 1.012 207 T CB 1.511 70.443 68.868 0.106 0.000 0.936 207 T HN 0.870 nan 8.240 nan 0.000 0.457 208 A N 3.599 126.439 122.820 0.033 0.000 2.252 208 A HA 0.630 4.970 4.320 0.032 0.000 0.309 208 A C -0.416 177.248 177.584 0.134 0.000 1.285 208 A CA -0.725 51.320 52.037 0.014 0.000 0.900 208 A CB -0.198 18.795 19.000 -0.012 0.000 1.157 208 A HN 0.804 nan 8.150 nan 0.000 0.536 209 Y N 1.052 121.413 120.300 0.102 0.000 2.458 209 Y HA 0.579 5.148 4.550 0.031 0.000 0.322 209 Y C 0.585 176.615 175.900 0.218 0.000 1.259 209 Y CA -1.546 56.649 58.100 0.158 0.000 1.302 209 Y CB 0.198 38.756 38.460 0.163 0.000 1.314 209 Y HN 0.756 nan 8.280 nan 0.000 0.509 210 S N 1.376 117.431 115.700 0.592 0.000 3.477 210 S HA -0.131 4.358 4.470 0.032 0.000 0.371 210 S C -1.773 173.060 174.600 0.388 0.000 0.965 210 S CA 0.677 59.165 58.200 0.479 0.000 1.239 210 S CB -1.332 62.230 63.200 0.603 0.000 0.918 210 S HN 0.840 nan 8.310 nan 0.000 0.498 211 P HA -0.010 nan 4.420 nan 0.000 0.226 211 P C 0.881 178.290 177.300 0.182 0.000 1.153 211 P CA 0.768 64.016 63.100 0.246 0.000 0.777 211 P CB -0.006 31.801 31.700 0.178 0.000 0.794 212 L N -1.776 119.530 121.223 0.138 0.000 2.628 212 L HA 0.387 4.746 4.340 0.032 0.000 0.229 212 L C 1.434 178.328 176.870 0.040 0.000 1.137 212 L CA 0.439 55.319 54.840 0.067 0.000 0.909 212 L CB -0.806 41.287 42.059 0.057 0.000 1.137 212 L HN 0.043 nan 8.230 nan 0.000 0.470 213 G N -0.037 108.801 108.800 0.063 0.000 2.143 213 G HA2 -0.348 3.632 3.960 0.032 0.000 0.248 213 G HA3 -0.348 3.632 3.960 0.032 0.000 0.248 213 G C 0.530 175.550 174.900 0.200 0.000 0.991 213 G CA 0.373 45.543 45.100 0.116 0.000 0.689 213 G HN 0.336 nan 8.290 nan 0.000 0.522 214 S N -0.559 115.223 115.700 0.136 0.000 3.608 214 S HA -0.143 4.346 4.470 0.032 0.000 0.382 214 S C 0.064 174.653 174.600 -0.017 0.000 0.945 214 S CA 1.109 59.341 58.200 0.053 0.000 1.256 214 S CB -0.401 62.871 63.200 0.120 0.000 0.913 214 S HN 0.652 nan 8.310 nan 0.000 0.518 215 P HA -0.094 nan 4.420 nan 0.000 0.221 215 P C 0.813 178.042 177.300 -0.118 0.000 1.145 215 P CA 1.578 64.657 63.100 -0.035 0.000 0.795 215 P CB -0.176 31.506 31.700 -0.029 0.000 0.775 216 D N -0.440 119.842 120.400 -0.198 0.000 2.328 216 D HA -0.046 4.614 4.640 0.032 0.000 0.221 216 D C 0.652 176.688 176.300 -0.440 0.000 1.072 216 D CA -0.308 53.528 54.000 -0.274 0.000 0.850 216 D CB -0.787 39.848 40.800 -0.275 0.000 0.922 216 D HN 0.243 nan 8.370 nan 0.000 0.516 217 R N 1.040 121.227 120.500 -0.521 0.000 2.583 217 R HA 0.050 4.410 4.340 0.032 0.000 0.274 217 R C -1.660 174.194 176.300 -0.743 0.000 0.998 217 R CA -0.624 54.972 56.100 -0.839 0.000 1.081 217 R CB -0.363 29.387 30.300 -0.917 0.000 0.940 217 R HN -0.085 nan 8.270 nan 0.000 0.413 218 P HA -0.074 nan 4.420 nan 0.000 0.233 218 P C 0.078 177.320 177.300 -0.098 0.000 1.167 218 P CA 0.780 63.695 63.100 -0.308 0.000 0.770 218 P CB -0.070 31.558 31.700 -0.119 0.000 0.837 219 W N -0.988 120.358 121.300 0.076 0.000 3.223 219 W HA 0.693 5.373 4.660 0.034 0.000 0.389 219 W C 0.065 176.644 176.519 0.100 0.000 1.118 219 W CA -1.095 56.299 57.345 0.082 0.000 1.902 219 W CB -1.179 28.337 29.460 0.093 0.000 1.094 219 W HN -0.147 nan 8.180 nan 0.000 0.666 220 A N 2.620 125.468 122.820 0.046 0.000 2.483 220 A HA 0.433 4.772 4.320 0.032 0.000 0.238 220 A C 0.418 178.095 177.584 0.154 0.000 1.070 220 A CA 0.004 52.117 52.037 0.128 0.000 0.770 220 A CB 0.309 19.325 19.000 0.026 0.000 1.008 220 A HN 0.324 nan 8.150 nan 0.000 0.497 221 K N 2.315 122.825 120.400 0.183 0.000 2.375 221 K HA 0.375 4.714 4.320 0.032 0.000 0.249 221 K C -2.498 174.155 176.600 0.089 0.000 0.942 221 K CA -1.858 54.508 56.287 0.132 0.000 0.806 221 K CB 1.453 34.042 32.500 0.150 0.000 1.227 221 K HN 0.188 nan 8.250 nan 0.000 0.430 222 P HA -0.302 nan 4.420 nan 0.000 0.219 222 P C 0.987 178.292 177.300 0.008 0.000 1.158 222 P CA 1.716 64.830 63.100 0.024 0.000 0.895 222 P CB 0.247 31.960 31.700 0.022 0.000 0.792 223 E N -1.226 118.985 120.200 0.018 0.000 2.481 223 E HA -0.037 4.332 4.350 0.032 0.000 0.195 223 E C -0.072 176.502 176.600 -0.043 0.000 1.047 223 E CA 0.436 56.830 56.400 -0.010 0.000 0.867 223 E CB -0.764 28.942 29.700 0.009 0.000 0.858 223 E HN 0.231 nan 8.360 nan 0.000 0.513 224 D N 4.285 124.680 120.400 -0.008 0.000 2.472 224 D HA 0.097 4.756 4.640 0.032 0.000 0.237 224 D C -1.884 174.230 176.300 -0.310 0.000 1.141 224 D CA -1.115 52.832 54.000 -0.090 0.000 0.875 224 D CB 0.327 41.203 40.800 0.127 0.000 1.192 224 D HN 0.116 nan 8.370 nan 0.000 0.450 225 P HA 0.014 nan 4.420 nan 0.000 0.268 225 P C -0.582 176.474 177.300 -0.407 0.000 1.208 225 P CA -0.250 62.468 63.100 -0.637 0.000 0.777 225 P CB 0.641 31.665 31.700 -1.128 0.000 0.875 226 S N 1.610 117.237 115.700 -0.122 0.000 2.774 226 S HA 0.270 4.760 4.470 0.032 0.000 0.297 226 S C 1.079 175.699 174.600 0.033 0.000 1.143 226 S CA -0.753 57.422 58.200 -0.040 0.000 1.090 226 S CB -0.079 63.090 63.200 -0.051 0.000 1.019 226 S HN 0.305 nan 8.310 nan 0.000 0.482 227 L N 4.294 125.500 121.223 -0.029 0.000 2.017 227 L HA -0.070 4.289 4.340 0.032 0.000 0.208 227 L C 2.069 178.876 176.870 -0.105 0.000 1.073 227 L CA 1.418 56.140 54.840 -0.197 0.000 0.745 227 L CB -0.309 41.568 42.059 -0.303 0.000 0.894 227 L HN 0.667 nan 8.230 nan 0.000 0.432 228 L N -0.703 120.483 121.223 -0.062 0.000 2.362 228 L HA -0.161 4.198 4.340 0.032 0.000 0.219 228 L C 1.702 178.549 176.870 -0.037 0.000 1.134 228 L CA 0.967 55.782 54.840 -0.042 0.000 0.807 228 L CB -0.208 41.836 42.059 -0.026 0.000 0.927 228 L HN 0.308 nan 8.230 nan 0.000 0.447 229 E N -1.342 118.835 120.200 -0.037 0.000 2.501 229 E HA -0.003 4.366 4.350 0.032 0.000 0.201 229 E C 0.022 176.597 176.600 -0.042 0.000 1.016 229 E CA -0.278 56.101 56.400 -0.036 0.000 0.920 229 E CB 0.345 30.024 29.700 -0.035 0.000 1.023 229 E HN 0.190 nan 8.360 nan 0.000 0.474 230 D N 1.715 122.087 120.400 -0.046 0.000 2.358 230 D HA 0.005 4.664 4.640 0.032 0.000 0.258 230 D C -1.720 174.535 176.300 -0.074 0.000 1.223 230 D CA -2.011 51.952 54.000 -0.061 0.000 0.886 230 D CB 1.374 42.138 40.800 -0.061 0.000 1.120 230 D HN -0.097 nan 8.370 nan 0.000 0.482 231 P HA -0.070 nan 4.420 nan 0.000 0.220 231 P C 1.085 178.351 177.300 -0.057 0.000 1.148 231 P CA 0.998 64.063 63.100 -0.059 0.000 0.803 231 P CB 0.282 31.949 31.700 -0.056 0.000 0.782 232 R N -0.727 119.711 120.500 -0.103 0.000 2.115 232 R HA 0.015 4.374 4.340 0.032 0.000 0.230 232 R C 2.241 178.551 176.300 0.017 0.000 1.111 232 R CA 1.077 57.134 56.100 -0.072 0.000 0.976 232 R CB -0.752 29.404 30.300 -0.240 0.000 0.870 232 R HN 0.263 nan 8.270 nan 0.000 0.445 233 I N 0.947 121.506 120.570 -0.018 0.000 2.333 233 I HA -0.181 4.009 4.170 0.032 0.000 0.246 233 I C 1.871 177.999 176.117 0.018 0.000 1.106 233 I CA 1.120 62.439 61.300 0.032 0.000 1.411 233 I CB -0.237 37.752 38.000 -0.017 0.000 1.082 233 I HN 0.069 nan 8.210 nan 0.000 0.420 234 K N 1.409 121.805 120.400 -0.007 0.000 2.152 234 K HA -0.147 4.193 4.320 0.032 0.000 0.206 234 K C 2.226 178.831 176.600 0.007 0.000 1.048 234 K CA 1.558 57.842 56.287 -0.005 0.000 0.933 234 K CB -0.263 32.226 32.500 -0.018 0.000 0.721 234 K HN 0.326 nan 8.250 nan 0.000 0.447 235 A N 1.280 124.108 122.820 0.013 0.000 1.929 235 A HA -0.070 4.270 4.320 0.032 0.000 0.216 235 A C 2.088 179.695 177.584 0.038 0.000 1.176 235 A CA 0.953 53.000 52.037 0.017 0.000 0.628 235 A CB -0.390 18.619 19.000 0.017 0.000 0.816 235 A HN 0.142 nan 8.150 nan 0.000 0.444 236 I N -0.200 120.412 120.570 0.071 0.000 2.202 236 I HA -0.254 3.936 4.170 0.032 0.000 0.242 236 I C 2.986 179.213 176.117 0.184 0.000 1.091 236 I CA 0.965 62.343 61.300 0.130 0.000 1.368 236 I CB -0.335 37.751 38.000 0.143 0.000 1.058 236 I HN 0.341 nan 8.210 nan 0.000 0.410 237 A N 0.894 123.779 122.820 0.108 0.000 1.917 237 A HA -0.275 4.065 4.320 0.032 0.000 0.219 237 A C 2.545 180.150 177.584 0.036 0.000 1.182 237 A CA 2.230 54.306 52.037 0.065 0.000 0.633 237 A CB -0.993 18.013 19.000 0.010 0.000 0.819 237 A HN 0.455 nan 8.150 nan 0.000 0.448 238 A N -0.138 122.692 122.820 0.016 0.000 1.883 238 A HA -0.216 4.124 4.320 0.032 0.000 0.217 238 A C 2.140 179.709 177.584 -0.025 0.000 1.186 238 A CA 2.197 54.228 52.037 -0.010 0.000 0.624 238 A CB -0.525 18.468 19.000 -0.012 0.000 0.822 238 A HN 0.621 nan 8.150 nan 0.000 0.444 239 K N -1.361 119.018 120.400 -0.036 0.000 2.152 239 K HA -0.204 4.136 4.320 0.032 0.000 0.206 239 K C 1.392 177.876 176.600 -0.193 0.000 1.048 239 K CA 1.657 57.869 56.287 -0.124 0.000 0.933 239 K CB -0.249 32.148 32.500 -0.171 0.000 0.721 239 K HN 0.671 nan 8.250 nan 0.000 0.447 240 H N -0.107 118.939 119.070 -0.041 0.000 2.551 240 H HA 0.125 4.700 4.556 0.033 0.000 0.271 240 H C -0.152 175.083 175.328 -0.154 0.000 0.984 240 H CA 0.340 56.343 56.048 -0.075 0.000 1.164 240 H CB 0.186 29.901 29.762 -0.078 0.000 1.437 240 H HN 0.329 nan 8.280 nan 0.000 0.550 241 N N 1.163 119.841 118.700 -0.037 0.000 2.740 241 N HA -0.155 4.605 4.740 0.032 0.000 0.248 241 N C -0.565 174.862 175.510 -0.139 0.000 1.062 241 N CA 0.548 53.554 53.050 -0.072 0.000 0.704 241 N CB -0.093 38.360 38.487 -0.057 0.000 0.968 241 N HN 0.179 nan 8.380 nan 0.000 0.547 242 K N -0.535 119.757 120.400 -0.180 0.000 2.378 242 K HA 0.534 4.874 4.320 0.032 0.000 0.244 242 K C 0.584 177.099 176.600 -0.142 0.000 1.039 242 K CA -0.439 55.688 56.287 -0.266 0.000 0.863 242 K CB 1.009 33.141 32.500 -0.613 0.000 1.326 242 K HN 0.161 nan 8.250 nan 0.000 0.460 243 T N -2.679 111.809 114.554 -0.110 0.000 2.847 243 T HA 0.098 4.468 4.350 0.032 0.000 0.279 243 T C 1.525 176.208 174.700 -0.029 0.000 0.984 243 T CA 0.098 62.167 62.100 -0.050 0.000 0.988 243 T CB 0.792 69.644 68.868 -0.027 0.000 1.040 243 T HN 0.661 nan 8.240 nan 0.000 0.528 244 T N -0.708 113.837 114.554 -0.014 0.000 2.746 244 T HA -0.102 4.268 4.350 0.032 0.000 0.267 244 T C 2.341 177.047 174.700 0.010 0.000 1.039 244 T CA 1.190 63.287 62.100 -0.004 0.000 1.142 244 T CB -1.137 67.723 68.868 -0.013 0.000 0.866 244 T HN 0.868 nan 8.240 nan 0.000 0.444 245 A N 1.617 124.444 122.820 0.013 0.000 1.908 245 A HA -0.178 4.162 4.320 0.032 0.000 0.218 245 A C 2.490 180.106 177.584 0.053 0.000 1.181 245 A CA 1.942 53.998 52.037 0.032 0.000 0.627 245 A CB -1.002 18.018 19.000 0.033 0.000 0.818 245 A HN 0.687 nan 8.150 nan 0.000 0.445 246 Q N -0.743 119.089 119.800 0.053 0.000 2.084 246 Q HA -0.118 4.241 4.340 0.032 0.000 0.202 246 Q C 2.148 178.269 176.000 0.201 0.000 0.978 246 Q CA 1.649 57.512 55.803 0.100 0.000 0.844 246 Q CB -0.314 28.438 28.738 0.023 0.000 0.898 246 Q HN 0.507 nan 8.270 nan 0.000 0.426 247 V N 0.849 120.855 119.914 0.153 0.000 2.358 247 V HA -0.237 3.902 4.120 0.032 0.000 0.246 247 V C 2.082 178.253 176.094 0.128 0.000 1.047 247 V CA 1.446 63.852 62.300 0.177 0.000 1.035 247 V CB -0.374 31.506 31.823 0.095 0.000 0.658 247 V HN 0.358 nan 8.190 nan 0.000 0.452 248 L N -0.895 120.382 121.223 0.090 0.000 2.275 248 L HA -0.119 4.240 4.340 0.032 0.000 0.215 248 L C 2.164 179.121 176.870 0.145 0.000 1.119 248 L CA 1.368 56.274 54.840 0.111 0.000 0.790 248 L CB -0.334 41.763 42.059 0.064 0.000 0.919 248 L HN 0.301 nan 8.230 nan 0.000 0.443 249 I N -1.003 119.622 120.570 0.091 0.000 2.585 249 I HA -0.149 4.040 4.170 0.032 0.000 0.254 249 I C 2.642 178.734 176.117 -0.041 0.000 1.129 249 I CA 0.402 61.721 61.300 0.033 0.000 1.455 249 I CB -0.016 37.988 38.000 0.007 0.000 1.111 249 I HN 0.108 nan 8.210 nan 0.000 0.433 250 R N 0.977 121.446 120.500 -0.051 0.000 2.115 250 R HA -0.189 4.171 4.340 0.032 0.000 0.230 250 R C 2.147 178.381 176.300 -0.110 0.000 1.111 250 R CA 1.341 57.317 56.100 -0.207 0.000 0.976 250 R CB -0.637 29.414 30.300 -0.415 0.000 0.870 250 R HN 0.239 nan 8.270 nan 0.000 0.445 251 F N 2.397 122.268 119.950 -0.132 0.000 2.043 251 F HA -0.089 4.458 4.527 0.033 0.000 0.297 251 F C -1.028 174.714 175.800 -0.097 0.000 1.121 251 F CA 1.279 59.218 58.000 -0.101 0.000 1.199 251 F CB -1.155 37.816 39.000 -0.050 0.000 0.968 251 F HN 0.074 nan 8.300 nan 0.000 0.478 252 P HA -0.192 nan 4.420 nan 0.000 0.218 252 P C 1.989 179.132 177.300 -0.260 0.000 1.149 252 P CA 1.969 64.845 63.100 -0.373 0.000 0.817 252 P CB -0.422 31.168 31.700 -0.182 0.000 0.785 253 M N -0.681 118.793 119.600 -0.210 0.000 2.149 253 M HA -0.171 4.329 4.480 0.032 0.000 0.261 253 M C 2.131 178.317 176.300 -0.189 0.000 1.064 253 M CA 1.774 56.956 55.300 -0.196 0.000 1.102 253 M CB -0.801 31.647 32.600 -0.255 0.000 1.369 253 M HN -0.006 nan 8.290 nan 0.000 0.408 254 Q N -0.274 119.399 119.800 -0.211 0.000 2.444 254 Q HA 0.013 4.372 4.340 0.032 0.000 0.206 254 Q C 0.965 176.860 176.000 -0.175 0.000 0.948 254 Q CA 0.357 56.054 55.803 -0.177 0.000 0.946 254 Q CB 0.242 28.885 28.738 -0.158 0.000 1.027 254 Q HN 0.495 nan 8.270 nan 0.000 0.513 255 R N 0.133 120.500 120.500 -0.223 0.000 2.466 255 R HA 0.145 4.504 4.340 0.032 0.000 0.279 255 R C -0.341 175.867 176.300 -0.154 0.000 0.976 255 R CA -0.062 55.914 56.100 -0.207 0.000 1.081 255 R CB 0.045 30.167 30.300 -0.297 0.000 1.215 255 R HN 0.258 nan 8.270 nan 0.000 0.546 256 N N 0.665 119.285 118.700 -0.134 0.000 2.725 256 N HA -0.175 4.584 4.740 0.032 0.000 0.249 256 N C -0.954 174.495 175.510 -0.101 0.000 1.103 256 N CA 0.311 53.298 53.050 -0.104 0.000 0.707 256 N CB -0.967 37.468 38.487 -0.086 0.000 1.043 256 N HN 0.207 nan 8.380 nan 0.000 0.553 257 L N -0.379 120.774 121.223 -0.117 0.000 2.352 257 L HA 0.639 4.998 4.340 0.032 0.000 0.269 257 L C 0.716 177.545 176.870 -0.069 0.000 1.034 257 L CA -1.244 53.539 54.840 -0.096 0.000 0.806 257 L CB 1.091 43.079 42.059 -0.119 0.000 1.244 257 L HN -0.191 nan 8.230 nan 0.000 0.447 258 V N 1.961 121.855 119.914 -0.033 0.000 2.607 258 V HA 0.390 4.529 4.120 0.032 0.000 0.289 258 V C -0.031 176.089 176.094 0.044 0.000 1.053 258 V CA -0.402 61.910 62.300 0.019 0.000 0.996 258 V CB 1.973 33.822 31.823 0.044 0.000 0.995 258 V HN 0.477 nan 8.190 nan 0.000 0.476 259 V N 6.565 126.514 119.914 0.058 0.000 2.789 259 V HA 0.648 4.788 4.120 0.032 0.000 0.311 259 V C -0.489 175.655 176.094 0.082 0.000 1.073 259 V CA -0.600 61.738 62.300 0.063 0.000 0.921 259 V CB 2.078 33.913 31.823 0.019 0.000 1.009 259 V HN 0.807 nan 8.190 nan 0.000 0.426 260 I N 3.927 124.563 120.570 0.110 0.000 2.925 260 I HA 0.540 4.729 4.170 0.032 0.000 0.296 260 I C -2.643 173.555 176.117 0.135 0.000 1.413 260 I CA -1.746 59.609 61.300 0.092 0.000 0.932 260 I CB 1.322 39.369 38.000 0.079 0.000 1.873 260 I HN 0.370 nan 8.210 nan 0.000 0.619 261 P HA 0.013 nan 4.420 nan 0.000 0.268 261 P C -0.640 176.727 177.300 0.111 0.000 1.205 261 P CA 0.104 63.287 63.100 0.138 0.000 0.771 261 P CB 1.213 32.999 31.700 0.144 0.000 0.858 262 K N 2.092 122.538 120.400 0.076 0.000 2.156 262 K HA 0.459 4.799 4.320 0.032 0.000 0.271 262 K C -0.882 175.716 176.600 -0.004 0.000 0.995 262 K CA -0.354 55.948 56.287 0.024 0.000 0.890 262 K CB 0.949 33.447 32.500 -0.004 0.000 1.073 262 K HN 0.484 nan 8.250 nan 0.000 0.454 263 S N 2.149 117.831 115.700 -0.031 0.000 2.550 263 S HA 0.334 4.823 4.470 0.032 0.000 0.270 263 S C -0.202 174.362 174.600 -0.060 0.000 1.145 263 S CA -0.537 57.639 58.200 -0.040 0.000 0.852 263 S CB 1.242 64.436 63.200 -0.010 0.000 1.119 263 S HN 0.426 nan 8.310 nan 0.000 0.465 264 V N 0.743 120.622 119.914 -0.057 0.000 3.483 264 V HA 0.446 4.585 4.120 0.032 0.000 0.301 264 V C 0.286 176.355 176.094 -0.041 0.000 1.389 264 V CA -0.000 62.267 62.300 -0.054 0.000 1.101 264 V CB -0.047 31.744 31.823 -0.053 0.000 0.971 264 V HN 0.706 nan 8.190 nan 0.000 0.434 265 T N 3.753 118.288 114.554 -0.032 0.000 2.747 265 T HA 0.351 4.721 4.350 0.032 0.000 0.301 265 T C -1.696 172.999 174.700 -0.007 0.000 0.952 265 T CA -0.680 61.409 62.100 -0.018 0.000 0.983 265 T CB 1.478 70.338 68.868 -0.013 0.000 0.930 265 T HN 0.233 nan 8.240 nan 0.000 0.494 266 P HA -0.166 nan 4.420 nan 0.000 0.216 266 P C 1.454 178.769 177.300 0.024 0.000 1.153 266 P CA 0.862 63.963 63.100 0.002 0.000 0.858 266 P CB 0.290 31.990 31.700 -0.000 0.000 0.789 267 E N -0.224 119.990 120.200 0.023 0.000 2.153 267 E HA -0.206 4.164 4.350 0.032 0.000 0.194 267 E C 1.966 178.597 176.600 0.052 0.000 0.988 267 E CA 0.923 57.344 56.400 0.035 0.000 0.811 267 E CB -0.084 29.630 29.700 0.023 0.000 0.746 267 E HN 0.145 nan 8.360 nan 0.000 0.466 268 R N -0.008 120.520 120.500 0.045 0.000 2.093 268 R HA 0.044 4.403 4.340 0.032 0.000 0.224 268 R C 2.522 178.886 176.300 0.107 0.000 1.101 268 R CA 1.022 57.159 56.100 0.061 0.000 0.979 268 R CB -0.151 30.172 30.300 0.037 0.000 0.877 268 R HN 0.239 nan 8.270 nan 0.000 0.441 269 I N 0.828 121.452 120.570 0.090 0.000 2.151 269 I HA -0.328 3.861 4.170 0.032 0.000 0.243 269 I C 2.566 178.867 176.117 0.307 0.000 1.080 269 I CA 1.552 62.935 61.300 0.139 0.000 1.339 269 I CB -0.410 37.587 38.000 -0.004 0.000 1.039 269 I HN 0.215 nan 8.210 nan 0.000 0.409 270 A N 0.383 123.325 122.820 0.203 0.000 1.873 270 A HA -0.251 4.088 4.320 0.032 0.000 0.215 270 A C 2.328 180.044 177.584 0.219 0.000 1.186 270 A CA 1.760 53.927 52.037 0.216 0.000 0.616 270 A CB -0.724 18.354 19.000 0.130 0.000 0.823 270 A HN 0.529 nan 8.150 nan 0.000 0.442 271 E N 0.150 120.443 120.200 0.155 0.000 2.070 271 E HA -0.294 4.075 4.350 0.032 0.000 0.197 271 E C 1.537 178.225 176.600 0.147 0.000 1.004 271 E CA 1.731 58.205 56.400 0.123 0.000 0.805 271 E CB -0.283 29.464 29.700 0.078 0.000 0.744 271 E HN 0.511 nan 8.360 nan 0.000 0.451 272 N N -0.360 118.453 118.700 0.189 0.000 2.364 272 N HA -0.143 4.616 4.740 0.032 0.000 0.183 272 N C 1.254 176.864 175.510 0.167 0.000 1.022 272 N CA 0.834 53.998 53.050 0.189 0.000 0.883 272 N CB -0.350 38.294 38.487 0.262 0.000 0.965 272 N HN 0.252 nan 8.380 nan 0.000 0.438 273 F N 1.066 121.053 119.950 0.060 0.000 2.664 273 F HA 0.161 4.707 4.527 0.032 0.000 0.296 273 F C 0.607 176.445 175.800 0.065 0.000 1.125 273 F CA 0.341 58.310 58.000 -0.051 0.000 1.444 273 F CB 0.293 39.213 39.000 -0.133 0.000 1.114 273 F HN -0.207 nan 8.300 nan 0.000 0.576 274 K N 1.085 121.573 120.400 0.147 0.000 2.751 274 K HA 0.169 4.508 4.320 0.032 0.000 0.252 274 K C 0.332 176.977 176.600 0.075 0.000 1.277 274 K CA 0.064 56.424 56.287 0.123 0.000 1.226 274 K CB 0.091 32.670 32.500 0.132 0.000 1.658 274 K HN 0.178 nan 8.250 nan 0.000 0.303 275 V N -2.781 117.078 119.914 -0.091 0.000 3.276 275 V HA 0.206 4.345 4.120 0.032 0.000 0.319 275 V C 0.493 176.329 176.094 -0.431 0.000 1.476 275 V CA -0.215 62.004 62.300 -0.136 0.000 1.097 275 V CB -0.563 31.066 31.823 -0.323 0.000 0.988 275 V HN 0.278 nan 8.190 nan 0.000 0.473 276 F N 2.439 122.322 119.950 -0.112 0.000 2.727 276 F HA 0.305 4.852 4.527 0.032 0.000 0.302 276 F C 1.570 177.338 175.800 -0.054 0.000 1.097 276 F CA 0.343 58.257 58.000 -0.143 0.000 1.330 276 F CB 0.376 39.269 39.000 -0.178 0.000 1.084 276 F HN 0.373 nan 8.300 nan 0.000 0.578 277 D N -0.271 120.236 120.400 0.177 0.000 2.402 277 D HA 0.092 4.752 4.640 0.032 0.000 0.216 277 D C 0.029 176.479 176.300 0.249 0.000 1.128 277 D CA 0.029 54.140 54.000 0.184 0.000 0.833 277 D CB -0.552 40.353 40.800 0.174 0.000 0.971 277 D HN 0.217 nan 8.370 nan 0.000 0.503 278 F N -1.191 118.744 119.950 -0.025 0.000 2.686 278 F HA 0.731 5.277 4.527 0.033 0.000 0.311 278 F C -1.631 174.126 175.800 -0.072 0.000 1.128 278 F CA -1.273 56.709 58.000 -0.031 0.000 0.946 278 F CB 1.270 40.249 39.000 -0.034 0.000 1.336 278 F HN -0.272 nan 8.300 nan 0.000 0.457 279 E N 1.995 122.099 120.200 -0.159 0.000 2.256 279 E HA 0.527 4.896 4.350 0.032 0.000 0.268 279 E C -1.431 175.059 176.600 -0.183 0.000 0.877 279 E CA -0.875 55.367 56.400 -0.264 0.000 0.757 279 E CB 2.544 32.196 29.700 -0.080 0.000 1.183 279 E HN 0.673 nan 8.360 nan 0.000 0.418 280 L N 2.364 123.422 121.223 -0.275 0.000 2.397 280 L HA 0.199 4.558 4.340 0.032 0.000 0.271 280 L C 0.742 177.632 176.870 0.033 0.000 1.148 280 L CA -0.190 54.583 54.840 -0.112 0.000 0.825 280 L CB 0.729 42.738 42.059 -0.083 0.000 1.117 280 L HN 0.562 nan 8.230 nan 0.000 0.456 281 S N 0.238 116.021 115.700 0.138 0.000 2.600 281 S HA 0.059 4.548 4.470 0.032 0.000 0.265 281 S C 1.242 175.874 174.600 0.053 0.000 1.325 281 S CA -0.218 58.036 58.200 0.090 0.000 1.002 281 S CB 1.342 64.601 63.200 0.099 0.000 0.921 281 S HN 0.745 nan 8.310 nan 0.000 0.554 282 S N 0.120 115.839 115.700 0.032 0.000 2.400 282 S HA -0.257 4.233 4.470 0.032 0.000 0.232 282 S C 1.813 176.427 174.600 0.024 0.000 1.025 282 S CA 1.298 59.511 58.200 0.021 0.000 0.993 282 S CB -0.777 62.429 63.200 0.010 0.000 0.808 282 S HN 0.853 nan 8.310 nan 0.000 0.478 283 Q N 0.903 120.720 119.800 0.028 0.000 2.137 283 Q HA -0.126 4.233 4.340 0.032 0.000 0.198 283 Q C 1.248 177.257 176.000 0.015 0.000 0.960 283 Q CA 1.405 57.218 55.803 0.018 0.000 0.847 283 Q CB -0.178 28.572 28.738 0.020 0.000 0.915 283 Q HN 0.497 nan 8.270 nan 0.000 0.448 284 D N 0.268 120.695 120.400 0.045 0.000 2.123 284 D HA -0.193 4.467 4.640 0.032 0.000 0.196 284 D C 1.871 178.171 176.300 0.001 0.000 0.992 284 D CA 1.226 55.253 54.000 0.045 0.000 0.833 284 D CB -0.057 40.816 40.800 0.122 0.000 0.954 284 D HN 0.335 nan 8.370 nan 0.000 0.455 285 M N 0.274 119.904 119.600 0.051 0.000 2.117 285 M HA -0.086 4.413 4.480 0.032 0.000 0.262 285 M C 2.187 178.534 176.300 0.078 0.000 1.065 285 M CA 1.148 56.526 55.300 0.131 0.000 1.114 285 M CB -1.231 31.439 32.600 0.117 0.000 1.361 285 M HN -0.058 nan 8.290 nan 0.000 0.408 286 T N 0.385 114.946 114.554 0.011 0.000 2.904 286 T HA -0.075 4.295 4.350 0.032 0.000 0.267 286 T C 1.810 176.442 174.700 -0.113 0.000 1.059 286 T CA 1.615 63.701 62.100 -0.022 0.000 1.137 286 T CB -0.194 68.665 68.868 -0.015 0.000 0.879 286 T HN 0.401 nan 8.240 nan 0.000 0.467 287 T N 2.325 116.783 114.554 -0.160 0.000 2.777 287 T HA 0.072 4.442 4.350 0.032 0.000 0.266 287 T C 1.938 176.180 174.700 -0.763 0.000 1.040 287 T CA 0.811 62.724 62.100 -0.312 0.000 1.141 287 T CB -0.345 68.418 68.868 -0.175 0.000 0.868 287 T HN 0.254 nan 8.240 nan 0.000 0.444 288 L N 0.444 121.295 121.223 -0.620 0.000 2.056 288 L HA 0.006 4.365 4.340 0.032 0.000 0.207 288 L C 2.410 178.918 176.870 -0.602 0.000 1.078 288 L CA 0.958 55.276 54.840 -0.870 0.000 0.749 288 L CB -0.592 40.821 42.059 -1.076 0.000 0.901 288 L HN 0.235 nan 8.230 nan 0.000 0.433 289 L N -0.350 120.753 121.223 -0.200 0.000 2.127 289 L HA -0.222 4.137 4.340 0.032 0.000 0.211 289 L C 2.798 179.640 176.870 -0.047 0.000 1.089 289 L CA 1.519 56.375 54.840 0.026 0.000 0.757 289 L CB -0.686 41.425 42.059 0.087 0.000 0.899 289 L HN 0.424 nan 8.230 nan 0.000 0.434 290 S N -1.050 114.536 115.700 -0.189 0.000 2.474 290 S HA -0.171 4.318 4.470 0.032 0.000 0.235 290 S C 1.654 176.319 174.600 0.108 0.000 0.997 290 S CA 0.579 58.736 58.200 -0.072 0.000 0.949 290 S CB -0.474 62.665 63.200 -0.101 0.000 0.766 290 S HN 0.404 nan 8.310 nan 0.000 0.517 291 Y N 2.063 122.411 120.300 0.080 0.000 2.529 291 Y HA 0.362 4.931 4.550 0.032 0.000 0.290 291 Y C 0.971 177.011 175.900 0.232 0.000 1.177 291 Y CA -1.517 56.673 58.100 0.150 0.000 1.305 291 Y CB -1.742 36.818 38.460 0.167 0.000 1.047 291 Y HN 0.340 nan 8.280 nan 0.000 0.522 292 N N 2.321 121.206 118.700 0.307 0.000 2.356 292 N HA -0.083 4.677 4.740 0.032 0.000 0.252 292 N C 0.802 176.451 175.510 0.232 0.000 1.241 292 N CA 0.348 53.565 53.050 0.278 0.000 0.861 292 N CB 0.391 38.984 38.487 0.178 0.000 1.075 292 N HN 0.433 nan 8.380 nan 0.000 0.461 293 R N 1.343 121.994 120.500 0.253 0.000 2.549 293 R HA 0.273 4.632 4.340 0.032 0.000 0.399 293 R C -0.413 176.013 176.300 0.209 0.000 0.964 293 R CA -0.587 55.614 56.100 0.170 0.000 1.173 293 R CB -0.438 29.897 30.300 0.058 0.000 1.535 293 R HN 0.416 nan 8.270 nan 0.000 0.551 294 N N 0.789 119.625 118.700 0.226 0.000 2.727 294 N HA -0.213 4.546 4.740 0.032 0.000 0.249 294 N C -1.335 174.325 175.510 0.249 0.000 1.048 294 N CA 1.387 54.548 53.050 0.185 0.000 0.714 294 N CB -1.081 37.484 38.487 0.130 0.000 0.959 294 N HN 0.532 nan 8.380 nan 0.000 0.544 295 W N 1.470 122.868 121.300 0.164 0.000 2.335 295 W HA 0.379 5.060 4.660 0.035 0.000 0.307 295 W C 0.111 176.791 176.519 0.268 0.000 1.117 295 W CA -0.620 56.843 57.345 0.197 0.000 1.228 295 W CB 0.652 30.225 29.460 0.189 0.000 1.240 295 W HN -0.041 nan 8.180 nan 0.000 0.468 296 R N 4.992 125.202 120.500 -0.484 0.000 2.387 296 R HA 0.298 4.658 4.340 0.032 0.000 0.314 296 R C 0.564 176.476 176.300 -0.646 0.000 0.958 296 R CA -0.660 55.182 56.100 -0.429 0.000 0.846 296 R CB 1.973 32.126 30.300 -0.244 0.000 1.147 296 R HN 0.507 nan 8.270 nan 0.000 0.447 297 V N 1.250 120.935 119.914 -0.382 0.000 2.379 297 V HA -0.148 3.992 4.120 0.032 0.000 0.245 297 V C 0.605 176.974 176.094 0.460 0.000 1.044 297 V CA 1.289 63.610 62.300 0.035 0.000 1.036 297 V CB 0.170 32.152 31.823 0.264 0.000 0.664 297 V HN 0.756 nan 8.190 nan 0.000 0.453 298 C N 1.187 120.741 119.300 0.422 0.000 2.294 298 C HA 0.807 5.287 4.460 0.032 0.000 0.319 298 C C 0.411 175.690 174.990 0.481 0.000 1.164 298 C CA -0.331 59.021 59.018 0.557 0.000 1.497 298 C CB -0.364 27.858 27.740 0.803 0.000 2.061 298 C HN 0.533 nan 8.230 nan 0.000 0.438 299 A N 3.731 126.698 122.820 0.246 0.000 2.642 299 A HA 0.370 4.710 4.320 0.032 0.000 0.261 299 A C -0.846 176.778 177.584 0.067 0.000 1.335 299 A CA -0.428 51.799 52.037 0.317 0.000 1.073 299 A CB -0.293 18.937 19.000 0.385 0.000 1.369 299 A HN 0.706 nan 8.150 nan 0.000 0.706 300 L N 1.569 122.739 121.223 -0.087 0.000 2.534 300 L HA 0.214 4.574 4.340 0.032 0.000 0.271 300 L C 1.405 178.191 176.870 -0.141 0.000 1.178 300 L CA 0.036 54.739 54.840 -0.229 0.000 0.907 300 L CB 0.411 42.325 42.059 -0.241 0.000 1.164 300 L HN 0.697 nan 8.230 nan 0.000 0.482 301 L N 3.982 125.103 121.223 -0.170 0.000 2.013 301 L HA -0.223 4.137 4.340 0.032 0.000 0.212 301 L C 2.478 179.260 176.870 -0.146 0.000 1.073 301 L CA 2.294 57.050 54.840 -0.139 0.000 0.753 301 L CB -0.598 41.391 42.059 -0.118 0.000 0.890 301 L HN 0.977 nan 8.230 nan 0.000 0.432 302 S N -2.560 113.056 115.700 -0.140 0.000 2.465 302 S HA -0.208 4.282 4.470 0.032 0.000 0.241 302 S C 1.734 176.258 174.600 -0.127 0.000 1.000 302 S CA 1.184 59.308 58.200 -0.126 0.000 0.964 302 S CB -1.472 61.654 63.200 -0.124 0.000 0.763 302 S HN 0.569 nan 8.310 nan 0.000 0.512 303 C N 2.174 121.402 119.300 -0.120 0.000 2.906 303 C HA 0.278 4.757 4.460 0.032 0.000 0.274 303 C C 2.699 177.603 174.990 -0.144 0.000 1.257 303 C CA 0.175 59.150 59.018 -0.071 0.000 1.695 303 C CB -1.280 26.474 27.740 0.022 0.000 1.958 303 C HN 0.839 nan 8.230 nan 0.000 0.619 304 T N -2.567 111.773 114.554 -0.358 0.000 3.072 304 T HA -0.079 4.291 4.350 0.032 0.000 0.266 304 T C 1.546 176.086 174.700 -0.268 0.000 1.127 304 T CA 1.417 63.076 62.100 -0.734 0.000 1.107 304 T CB -0.216 68.284 68.868 -0.613 0.000 0.910 304 T HN 0.350 nan 8.240 nan 0.000 0.513 305 S N -0.146 115.491 115.700 -0.106 0.000 2.548 305 S HA 0.102 4.592 4.470 0.032 0.000 0.215 305 S C 0.611 175.237 174.600 0.043 0.000 0.976 305 S CA -0.576 57.611 58.200 -0.021 0.000 0.908 305 S CB -0.487 62.681 63.200 -0.053 0.000 0.781 305 S HN 0.665 nan 8.310 nan 0.000 0.519 306 H N 2.735 121.804 119.070 -0.002 0.000 2.897 306 H HA 0.021 4.594 4.556 0.028 0.000 0.347 306 H C 1.433 176.809 175.328 0.081 0.000 1.068 306 H CA 0.926 56.999 56.048 0.041 0.000 1.426 306 H CB 0.831 30.639 29.762 0.076 0.000 1.410 306 H HN 0.332 nan 8.280 nan 0.000 0.597 307 K N 3.048 123.430 120.400 -0.030 0.000 2.147 307 K HA -0.121 4.218 4.320 0.032 0.000 0.205 307 K C 0.165 176.853 176.600 0.147 0.000 1.049 307 K CA 1.744 58.062 56.287 0.053 0.000 0.936 307 K CB 0.293 32.767 32.500 -0.043 0.000 0.722 307 K HN 0.418 nan 8.250 nan 0.000 0.446 308 D N 0.106 120.648 120.400 0.237 0.000 2.342 308 D HA -0.019 4.641 4.640 0.032 0.000 0.221 308 D C -0.498 175.811 176.300 0.016 0.000 1.101 308 D CA -0.220 53.848 54.000 0.113 0.000 0.837 308 D CB -0.246 40.608 40.800 0.089 0.000 0.938 308 D HN 0.182 nan 8.370 nan 0.000 0.508 309 Y N 3.434 123.701 120.300 -0.055 0.000 2.805 309 Y HA -0.024 4.543 4.550 0.029 0.000 0.331 309 Y C -1.247 174.392 175.900 -0.435 0.000 1.241 309 Y CA -1.084 56.841 58.100 -0.293 0.000 1.546 309 Y CB 0.947 39.187 38.460 -0.367 0.000 1.248 309 Y HN -0.043 nan 8.280 nan 0.000 0.559 310 P HA -0.043 nan 4.420 nan 0.000 0.235 310 P C 0.008 176.886 177.300 -0.703 0.000 1.177 310 P CA 0.964 63.548 63.100 -0.859 0.000 0.785 310 P CB 0.239 31.382 31.700 -0.928 0.000 0.885 311 F N -0.875 118.582 119.950 -0.822 0.000 2.684 311 F HA 0.246 4.796 4.527 0.038 0.000 0.298 311 F C 1.973 177.775 175.800 0.004 0.000 1.120 311 F CA -0.788 57.017 58.000 -0.326 0.000 1.332 311 F CB -1.012 37.837 39.000 -0.253 0.000 0.986 311 F HN -0.018 nan 8.300 nan 0.000 0.524 312 H N 0.302 119.548 119.070 0.293 0.000 2.403 312 H HA -0.006 4.568 4.556 0.030 0.000 0.298 312 H C 0.908 176.330 175.328 0.156 0.000 1.059 312 H CA 0.732 56.937 56.048 0.262 0.000 1.363 312 H CB -0.122 29.763 29.762 0.204 0.000 1.410 312 H HN 0.394 nan 8.280 nan 0.000 0.528 313 E N 2.035 122.366 120.200 0.217 0.000 2.390 313 E HA -0.030 4.339 4.350 0.032 0.000 0.261 313 E C 1.046 177.711 176.600 0.109 0.000 1.076 313 E CA -0.356 56.105 56.400 0.102 0.000 0.905 313 E CB 1.223 30.923 29.700 0.000 0.000 0.984 313 E HN 0.044 nan 8.360 nan 0.000 0.427 314 E N 1.700 121.963 120.200 0.104 0.000 2.114 314 E HA -0.166 4.204 4.350 0.032 0.000 0.199 314 E C 0.136 176.938 176.600 0.337 0.000 1.008 314 E CA 1.539 58.069 56.400 0.216 0.000 0.810 314 E CB -0.120 29.757 29.700 0.295 0.000 0.739 314 E HN 0.532 nan 8.360 nan 0.000 0.456 315 F N 0.000 119.976 119.950 0.043 0.000 2.286 315 F HA 0.000 4.548 4.527 0.035 0.000 0.279 315 F CA 0.000 58.035 58.000 0.059 0.000 1.383 315 F CB 0.000 39.022 39.000 0.036 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574