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 2d16_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVRIEVIDIE KPEGVEVIIG QGNFSIFTVD DLARALLTAV PGIKFGIAMN DATA SEQUENCE EAKPQLTRYT GNDPELEALA AKNAVKIGAG HVFVILMKNA YPINVLNTIK DATA SEQUENCE NHPAVAMIYG ASENPFQVIV AETELGRAVI GVVDGKAANK IETDEQKKER DATA SEQUENCE RELVEKIGYK ID 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N 4.563 124.477 119.914 -0.001 0.000 2.595 2 V HA 0.473 4.593 4.120 0.000 0.000 0.269 2 V C -0.860 175.231 176.094 -0.004 0.000 0.982 2 V CA -0.452 61.847 62.300 -0.002 0.000 0.873 2 V CB 1.653 33.476 31.823 -0.001 0.000 1.051 2 V HN 0.851 nan 8.190 nan 0.000 0.466 3 R N 3.933 124.429 120.500 -0.006 0.000 2.294 3 R HA 0.713 5.053 4.340 0.000 0.000 0.319 3 R C -0.760 175.533 176.300 -0.011 0.000 0.984 3 R CA -0.425 55.670 56.100 -0.008 0.000 0.861 3 R CB 1.985 32.281 30.300 -0.007 0.000 1.104 3 R HN 0.552 nan 8.270 nan 0.000 0.451 4 I N 3.017 123.579 120.570 -0.013 0.000 2.392 4 I HA 0.248 4.418 4.170 0.000 0.000 0.295 4 I C 0.214 176.319 176.117 -0.020 0.000 0.985 4 I CA -0.406 60.883 61.300 -0.018 0.000 1.221 4 I CB 1.584 39.572 38.000 -0.020 0.000 1.366 4 I HN 0.659 nan 8.210 nan 0.000 0.467 5 E N 5.320 125.505 120.200 -0.024 0.000 2.393 5 E HA 0.654 5.004 4.350 0.000 0.000 0.273 5 E C -1.786 174.795 176.600 -0.031 0.000 0.918 5 E CA -0.887 55.498 56.400 -0.024 0.000 0.773 5 E CB 2.532 32.220 29.700 -0.019 0.000 1.275 5 E HN 0.233 nan 8.360 nan 0.000 0.451 6 V N 2.840 122.737 119.914 -0.029 0.000 2.370 6 V HA 0.377 4.497 4.120 0.000 0.000 0.283 6 V C -0.193 175.885 176.094 -0.025 0.000 1.023 6 V CA -0.594 61.685 62.300 -0.035 0.000 0.857 6 V CB 0.987 32.788 31.823 -0.036 0.000 0.985 6 V HN 0.604 nan 8.190 nan 0.000 0.443 7 I N 3.960 124.515 120.570 -0.025 0.000 2.339 7 I HA 0.365 4.535 4.170 0.000 0.000 0.290 7 I C -0.296 175.826 176.117 0.008 0.000 0.994 7 I CA -0.439 60.856 61.300 -0.008 0.000 1.191 7 I CB 1.471 39.467 38.000 -0.007 0.000 1.343 7 I HN 0.519 nan 8.210 nan 0.000 0.458 8 D N 7.097 127.506 120.400 0.014 0.000 2.295 8 D HA 0.243 4.883 4.640 0.000 0.000 0.248 8 D C 0.105 176.437 176.300 0.052 0.000 1.154 8 D CA -0.252 53.768 54.000 0.033 0.000 0.857 8 D CB 1.910 42.722 40.800 0.021 0.000 1.117 8 D HN 0.191 nan 8.370 nan 0.000 0.468 9 I N 2.123 122.752 120.570 0.097 0.000 2.517 9 I HA -0.029 4.141 4.170 0.000 0.000 0.285 9 I C 1.024 177.174 176.117 0.055 0.000 1.106 9 I CA 0.260 61.613 61.300 0.089 0.000 1.402 9 I CB 0.132 38.215 38.000 0.139 0.000 1.399 9 I HN 0.315 nan 8.210 nan 0.000 0.535 10 E N 8.407 128.624 120.200 0.028 0.000 2.194 10 E HA 0.344 4.694 4.350 0.000 0.000 0.284 10 E C -0.775 175.831 176.600 0.009 0.000 1.035 10 E CA -0.482 55.928 56.400 0.016 0.000 0.836 10 E CB 0.698 30.401 29.700 0.005 0.000 1.070 10 E HN 0.649 nan 8.360 nan 0.000 0.401 11 K N 3.019 123.426 120.400 0.013 0.000 2.578 11 K HA 0.496 4.817 4.320 0.000 0.000 0.269 11 K C -2.978 173.629 176.600 0.011 0.000 0.941 11 K CA -1.666 54.625 56.287 0.007 0.000 0.847 11 K CB 0.979 33.480 32.500 0.002 0.000 1.397 11 K HN 0.154 nan 8.250 nan 0.000 0.422 12 P HA 0.034 nan 4.420 nan 0.000 0.272 12 P C -0.942 176.368 177.300 0.017 0.000 1.230 12 P CA -0.422 62.684 63.100 0.010 0.000 0.788 12 P CB 0.592 32.295 31.700 0.005 0.000 0.949 13 E N 0.573 120.785 120.200 0.020 0.000 2.414 13 E HA 0.217 4.567 4.350 0.000 0.000 0.263 13 E C 0.997 177.616 176.600 0.030 0.000 1.000 13 E CA 0.815 57.231 56.400 0.027 0.000 0.914 13 E CB -0.365 29.350 29.700 0.025 0.000 0.948 13 E HN 0.718 nan 8.360 nan 0.000 0.444 14 G N 2.733 111.558 108.800 0.042 0.000 2.241 14 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 14 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 14 G C 0.164 175.092 174.900 0.046 0.000 0.998 14 G CA 0.102 45.233 45.100 0.052 0.000 0.621 14 G HN 0.544 nan 8.290 nan 0.000 0.519 15 V N 2.481 122.413 119.914 0.029 0.000 2.555 15 V HA 0.420 4.540 4.120 0.000 0.000 0.286 15 V C 0.402 176.505 176.094 0.015 0.000 1.044 15 V CA -0.401 61.910 62.300 0.018 0.000 1.026 15 V CB 1.584 33.413 31.823 0.009 0.000 0.981 15 V HN 0.331 nan 8.190 nan 0.000 0.480 16 E N 3.015 123.221 120.200 0.011 0.000 2.249 16 E HA 0.453 4.803 4.350 0.000 0.000 0.280 16 E C -0.674 175.892 176.600 -0.055 0.000 1.016 16 E CA -0.345 56.053 56.400 -0.004 0.000 0.830 16 E CB 2.420 32.138 29.700 0.029 0.000 1.081 16 E HN 0.395 nan 8.360 nan 0.000 0.395 17 V N 4.367 124.192 119.914 -0.147 0.000 2.628 17 V HA 0.538 4.658 4.120 0.000 0.000 0.306 17 V C -0.867 175.055 176.094 -0.286 0.000 1.045 17 V CA -0.628 61.532 62.300 -0.233 0.000 0.905 17 V CB 1.287 32.881 31.823 -0.381 0.000 0.997 17 V HN 0.530 nan 8.190 nan 0.000 0.436 18 I N 6.976 127.442 120.570 -0.174 0.000 2.499 18 I HA 0.504 4.674 4.170 0.000 0.000 0.288 18 I C -1.102 174.962 176.117 -0.088 0.000 1.048 18 I CA -0.585 60.652 61.300 -0.106 0.000 1.062 18 I CB 1.996 40.004 38.000 0.013 0.000 1.238 18 I HN 0.341 nan 8.210 nan 0.000 0.426 19 I N 4.461 124.972 120.570 -0.098 0.000 2.433 19 I HA 0.740 4.910 4.170 0.000 0.000 0.292 19 I C 0.424 176.425 176.117 -0.195 0.000 1.001 19 I CA -0.256 60.976 61.300 -0.114 0.000 1.119 19 I CB 1.395 39.412 38.000 0.030 0.000 1.289 19 I HN 0.706 nan 8.210 nan 0.000 0.438 20 G N 4.162 112.478 108.800 -0.807 0.000 2.727 20 G HA2 0.562 4.522 3.960 0.000 0.000 0.289 20 G HA3 0.562 4.522 3.960 0.000 0.000 0.289 20 G C -1.702 172.746 174.900 -0.755 0.000 1.418 20 G CA -0.348 44.134 45.100 -1.031 0.000 0.818 20 G HN 0.408 nan 8.290 nan 0.000 0.486 21 Q N -0.679 118.918 119.800 -0.339 0.000 2.331 21 Q HA 0.676 5.016 4.340 0.000 0.000 0.267 21 Q C 0.141 176.290 176.000 0.248 0.000 1.006 21 Q CA -0.069 55.758 55.803 0.040 0.000 0.818 21 Q CB 1.516 30.234 28.738 -0.034 0.000 1.276 21 Q HN 0.902 nan 8.270 nan 0.000 0.450 22 G N 2.418 111.424 108.800 0.342 0.000 3.257 22 G HA2 0.530 4.490 3.960 0.000 0.000 0.205 22 G HA3 0.530 4.490 3.960 0.000 0.000 0.205 22 G C -1.218 173.625 174.900 -0.094 0.000 1.234 22 G CA -0.475 44.759 45.100 0.223 0.000 0.918 22 G HN 0.670 nan 8.290 nan 0.000 0.602 23 N N -1.975 116.626 118.700 -0.165 0.000 2.710 23 N HA 0.284 5.024 4.740 0.000 0.000 0.257 23 N C -0.956 174.576 175.510 0.036 0.000 1.327 23 N CA -0.522 52.247 53.050 -0.467 0.000 0.861 23 N CB 1.652 40.007 38.487 -0.220 0.000 1.532 23 N HN 0.822 nan 8.380 nan 0.000 0.499 24 F N 1.920 121.847 119.950 -0.039 0.000 2.905 24 F HA -0.223 4.304 4.527 -0.000 0.000 0.291 24 F C 0.894 176.819 175.800 0.207 0.000 1.002 24 F CA 0.766 58.856 58.000 0.150 0.000 0.978 24 F CB -2.192 36.874 39.000 0.109 0.000 1.036 24 F HN 0.465 nan 8.300 nan 0.000 0.820 25 S N 1.595 117.530 115.700 0.391 0.000 2.372 25 S HA -0.260 4.210 4.470 0.000 0.000 0.227 25 S C 2.225 176.851 174.600 0.043 0.000 1.044 25 S CA 2.091 60.419 58.200 0.214 0.000 1.050 25 S CB -0.390 62.967 63.200 0.263 0.000 0.901 25 S HN 0.796 nan 8.310 nan 0.000 0.447 26 I N -1.153 119.442 120.570 0.041 0.000 2.361 26 I HA -0.128 4.042 4.170 0.000 0.000 0.251 26 I C 2.147 178.137 176.117 -0.210 0.000 1.133 26 I CA 1.645 62.913 61.300 -0.054 0.000 1.413 26 I CB -0.452 37.566 38.000 0.031 0.000 1.073 26 I HN 0.233 nan 8.210 nan 0.000 0.424 27 F N 2.445 121.987 119.950 -0.681 0.000 2.188 27 F HA -0.025 4.502 4.527 -0.000 0.000 0.289 27 F C 2.414 177.981 175.800 -0.388 0.000 1.082 27 F CA 1.871 59.444 58.000 -0.713 0.000 1.282 27 F CB -0.582 37.540 39.000 -1.463 0.000 1.060 27 F HN -0.099 nan 8.300 nan 0.000 0.493 28 T N 0.378 114.767 114.554 -0.275 0.000 2.759 28 T HA -0.203 4.147 4.350 0.000 0.000 0.269 28 T C 2.167 176.638 174.700 -0.382 0.000 1.042 28 T CA 1.458 63.381 62.100 -0.296 0.000 1.140 28 T CB -0.755 68.048 68.868 -0.108 0.000 0.864 28 T HN 0.236 nan 8.240 nan 0.000 0.455 29 V N 1.677 121.439 119.914 -0.253 0.000 2.332 29 V HA -0.206 3.914 4.120 0.000 0.000 0.248 29 V C 1.996 177.965 176.094 -0.209 0.000 1.055 29 V CA 2.126 64.316 62.300 -0.183 0.000 1.038 29 V CB -0.433 31.341 31.823 -0.081 0.000 0.651 29 V HN 0.369 nan 8.190 nan 0.000 0.450 30 D N -0.664 119.569 120.400 -0.279 0.000 2.120 30 D HA -0.094 4.546 4.640 0.000 0.000 0.202 30 D C 1.887 178.001 176.300 -0.310 0.000 0.972 30 D CA 1.537 55.381 54.000 -0.259 0.000 0.837 30 D CB -0.297 40.339 40.800 -0.274 0.000 0.989 30 D HN 0.565 nan 8.370 nan 0.000 0.469 31 D N -0.532 119.553 120.400 -0.526 0.000 2.144 31 D HA -0.114 4.526 4.640 0.000 0.000 0.200 31 D C 1.850 178.006 176.300 -0.240 0.000 0.978 31 D CA 0.402 54.130 54.000 -0.453 0.000 0.833 31 D CB 0.072 40.388 40.800 -0.808 0.000 0.961 31 D HN -0.015 nan 8.370 nan 0.000 0.470 32 L N 0.147 121.129 121.223 -0.401 0.000 2.156 32 L HA 0.145 4.485 4.340 0.000 0.000 0.208 32 L C 2.020 178.739 176.870 -0.252 0.000 1.095 32 L CA 1.581 56.160 54.840 -0.434 0.000 0.770 32 L CB -0.905 40.745 42.059 -0.682 0.000 0.914 32 L HN 0.052 nan 8.230 nan 0.000 0.439 33 A N -0.382 122.349 122.820 -0.148 0.000 1.902 33 A HA -0.206 4.114 4.320 0.000 0.000 0.217 33 A C 2.425 180.053 177.584 0.073 0.000 1.181 33 A CA 1.643 53.723 52.037 0.072 0.000 0.623 33 A CB -0.491 18.627 19.000 0.195 0.000 0.818 33 A HN 0.464 nan 8.150 nan 0.000 0.443 34 R N -0.599 119.896 120.500 -0.009 0.000 2.081 34 R HA -0.095 4.245 4.340 0.000 0.000 0.235 34 R C 2.480 178.769 176.300 -0.018 0.000 1.131 34 R CA 1.184 57.284 56.100 -0.001 0.000 0.960 34 R CB -0.466 29.811 30.300 -0.039 0.000 0.856 34 R HN 0.525 nan 8.270 nan 0.000 0.436 35 A N 1.300 124.092 122.820 -0.047 0.000 1.902 35 A HA -0.127 4.193 4.320 0.000 0.000 0.217 35 A C 2.185 179.710 177.584 -0.097 0.000 1.181 35 A CA 1.103 53.115 52.037 -0.041 0.000 0.623 35 A CB -0.537 18.467 19.000 0.008 0.000 0.818 35 A HN 0.181 nan 8.150 nan 0.000 0.443 36 L N -0.599 120.499 121.223 -0.209 0.000 2.079 36 L HA -0.194 4.146 4.340 0.000 0.000 0.210 36 L C 2.424 179.172 176.870 -0.202 0.000 1.081 36 L CA 0.979 55.614 54.840 -0.343 0.000 0.752 36 L CB -0.508 41.038 42.059 -0.855 0.000 0.896 36 L HN 0.382 nan 8.230 nan 0.000 0.433 37 L N -0.444 120.743 121.223 -0.060 0.000 2.265 37 L HA -0.179 4.161 4.340 0.000 0.000 0.215 37 L C 2.620 179.497 176.870 0.011 0.000 1.117 37 L CA 1.667 56.540 54.840 0.055 0.000 0.782 37 L CB -0.774 41.351 42.059 0.109 0.000 0.914 37 L HN 0.473 nan 8.230 nan 0.000 0.441 38 T N -4.047 110.499 114.554 -0.014 0.000 3.081 38 T HA 0.130 4.480 4.350 0.000 0.000 0.255 38 T C 1.795 176.486 174.700 -0.015 0.000 1.113 38 T CA 0.564 62.658 62.100 -0.010 0.000 1.082 38 T CB 0.155 69.017 68.868 -0.009 0.000 0.939 38 T HN 0.248 nan 8.240 nan 0.000 0.506 39 A N 1.141 123.941 122.820 -0.033 0.000 1.872 39 A HA 0.459 4.779 4.320 0.000 0.000 0.214 39 A C 0.970 178.546 177.584 -0.014 0.000 1.187 39 A CA 0.704 52.724 52.037 -0.029 0.000 0.614 39 A CB -0.113 18.855 19.000 -0.054 0.000 0.826 39 A HN 0.460 nan 8.150 nan 0.000 0.442 40 V N 1.201 121.105 119.914 -0.017 0.000 2.612 40 V HA 0.343 4.463 4.120 0.000 0.000 0.301 40 V C -2.849 173.245 176.094 -0.001 0.000 1.059 40 V CA -1.693 60.602 62.300 -0.008 0.000 0.886 40 V CB 2.020 33.831 31.823 -0.020 0.000 1.007 40 V HN 0.236 nan 8.190 nan 0.000 0.426 41 P HA 0.302 nan 4.420 nan 0.000 0.271 41 P C 0.936 178.239 177.300 0.005 0.000 1.216 41 P CA 1.133 64.238 63.100 0.007 0.000 0.771 41 P CB 1.038 32.740 31.700 0.004 0.000 0.864 42 G N 2.620 111.429 108.800 0.014 0.000 2.195 42 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 42 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 42 G C 0.233 175.145 174.900 0.021 0.000 0.984 42 G CA -0.083 45.022 45.100 0.009 0.000 0.633 42 G HN 0.642 nan 8.290 nan 0.000 0.525 43 I N 1.228 121.824 120.570 0.042 0.000 2.752 43 I HA 0.279 4.449 4.170 0.000 0.000 0.289 43 I C -0.194 176.022 176.117 0.164 0.000 1.197 43 I CA 0.284 61.633 61.300 0.081 0.000 1.432 43 I CB 0.276 38.323 38.000 0.079 0.000 1.359 43 I HN -0.091 nan 8.210 nan 0.000 0.571 44 K N 8.723 129.209 120.400 0.142 0.000 2.292 44 K HA 0.521 4.841 4.320 0.000 0.000 0.257 44 K C -0.935 175.776 176.600 0.185 0.000 0.940 44 K CA -0.372 55.968 56.287 0.090 0.000 0.811 44 K CB 1.895 34.399 32.500 0.007 0.000 1.120 44 K HN 0.574 nan 8.250 nan 0.000 0.428 45 F N -1.890 118.046 119.950 -0.024 0.000 2.817 45 F HA 0.743 5.270 4.527 -0.000 0.000 0.317 45 F C -0.706 175.091 175.800 -0.004 0.000 1.168 45 F CA -1.258 56.731 58.000 -0.018 0.000 0.911 45 F CB 1.388 40.376 39.000 -0.020 0.000 1.337 45 F HN 0.404 nan 8.300 nan 0.000 0.464 46 G N 1.051 109.947 108.800 0.160 0.000 2.617 46 G HA2 0.663 4.623 3.960 0.000 0.000 0.306 46 G HA3 0.663 4.623 3.960 0.000 0.000 0.306 46 G C -2.341 172.721 174.900 0.270 0.000 1.360 46 G CA -0.978 44.175 45.100 0.089 0.000 0.983 46 G HN 1.069 nan 8.290 nan 0.000 0.496 47 I N 1.128 121.854 120.570 0.259 0.000 2.619 47 I HA 0.787 4.957 4.170 0.000 0.000 0.292 47 I C -0.566 175.673 176.117 0.202 0.000 1.100 47 I CA -1.012 60.432 61.300 0.239 0.000 1.043 47 I CB 2.047 40.186 38.000 0.232 0.000 1.239 47 I HN 0.717 nan 8.210 nan 0.000 0.420 48 A N 7.972 130.906 122.820 0.191 0.000 2.435 48 A HA 0.864 5.184 4.320 0.000 0.000 0.304 48 A C -1.288 176.415 177.584 0.199 0.000 1.064 48 A CA -0.658 51.495 52.037 0.193 0.000 0.727 48 A CB 1.942 21.030 19.000 0.146 0.000 1.284 48 A HN 0.806 nan 8.150 nan 0.000 0.415 49 M N 2.098 121.808 119.600 0.182 0.000 2.371 49 M HA 0.374 4.854 4.480 0.000 0.000 0.287 49 M C -1.714 174.689 176.300 0.171 0.000 1.149 49 M CA -0.587 54.837 55.300 0.207 0.000 0.929 49 M CB 1.833 34.547 32.600 0.189 0.000 1.683 49 M HN 0.729 nan 8.290 nan 0.000 0.470 50 N N 3.436 122.239 118.700 0.172 0.000 2.472 50 N HA 0.185 4.925 4.740 0.000 0.000 0.277 50 N C -1.297 174.278 175.510 0.109 0.000 1.081 50 N CA -0.118 53.005 53.050 0.122 0.000 0.973 50 N CB 1.340 39.882 38.487 0.091 0.000 1.105 50 N HN 0.623 nan 8.380 nan 0.000 0.470 51 E N 1.309 121.552 120.200 0.072 0.000 2.113 51 E HA 0.415 4.765 4.350 0.000 0.000 0.273 51 E C 0.271 176.863 176.600 -0.013 0.000 0.924 51 E CA -0.678 55.747 56.400 0.040 0.000 0.764 51 E CB 0.990 30.737 29.700 0.079 0.000 1.104 51 E HN 0.604 nan 8.360 nan 0.000 0.406 52 A N 6.071 128.834 122.820 -0.096 0.000 1.841 52 A HA -0.204 4.116 4.320 0.000 0.000 0.216 52 A C 1.845 179.411 177.584 -0.030 0.000 1.199 52 A CA 1.241 53.230 52.037 -0.079 0.000 0.621 52 A CB -0.275 18.640 19.000 -0.141 0.000 0.835 52 A HN 0.641 nan 8.150 nan 0.000 0.445 53 K N -0.403 119.985 120.400 -0.019 0.000 2.032 53 K HA -0.167 4.153 4.320 0.000 0.000 0.218 53 K C -0.440 176.167 176.600 0.012 0.000 1.054 53 K CA 2.080 58.370 56.287 0.004 0.000 0.941 53 K CB -1.784 30.728 32.500 0.020 0.000 0.720 53 K HN 0.574 nan 8.250 nan 0.000 0.449 54 P HA 0.041 nan 4.420 nan 0.000 0.261 54 P C -0.864 176.448 177.300 0.022 0.000 1.268 54 P CA 0.170 63.284 63.100 0.024 0.000 0.833 54 P CB 0.337 32.056 31.700 0.032 0.000 1.231 55 Q N -0.186 119.624 119.800 0.016 0.000 2.452 55 Q HA -0.145 4.195 4.340 0.000 0.000 0.318 55 Q C -0.625 175.391 176.000 0.028 0.000 1.386 55 Q CA 0.345 56.158 55.803 0.016 0.000 0.872 55 Q CB -2.027 26.718 28.738 0.013 0.000 1.151 55 Q HN 0.429 nan 8.270 nan 0.000 0.417 56 L N -0.130 121.116 121.223 0.038 0.000 2.362 56 L HA 0.507 4.847 4.340 0.000 0.000 0.271 56 L C 0.337 177.248 176.870 0.069 0.000 1.002 56 L CA -0.744 54.127 54.840 0.052 0.000 0.818 56 L CB 2.131 44.221 42.059 0.053 0.000 1.298 56 L HN -0.072 nan 8.230 nan 0.000 0.420 57 T N 3.153 117.758 114.554 0.085 0.000 2.738 57 T HA 0.394 4.744 4.350 0.000 0.000 0.298 57 T C -0.037 174.761 174.700 0.164 0.000 0.962 57 T CA -0.681 61.486 62.100 0.111 0.000 0.972 57 T CB 0.319 69.243 68.868 0.094 0.000 0.928 57 T HN 0.284 nan 8.240 nan 0.000 0.474 58 R N 2.742 123.331 120.500 0.148 0.000 2.532 58 R HA 0.584 4.924 4.340 0.000 0.000 0.272 58 R C -0.607 175.822 176.300 0.215 0.000 1.032 58 R CA -0.651 55.523 56.100 0.123 0.000 1.089 58 R CB 0.792 31.119 30.300 0.045 0.000 1.098 58 R HN 0.823 nan 8.270 nan 0.000 0.526 59 Y N -3.187 117.116 120.300 0.004 0.000 2.592 59 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 59 Y C -0.742 175.146 175.900 -0.021 0.000 1.136 59 Y CA -0.817 57.284 58.100 0.002 0.000 1.042 59 Y CB 1.758 40.221 38.460 0.006 0.000 1.325 59 Y HN 0.691 nan 8.280 nan 0.000 0.457 60 T N 0.347 114.965 114.554 0.106 0.000 2.658 60 T HA 0.787 5.137 4.350 0.000 0.000 0.306 60 T C -0.580 174.121 174.700 0.002 0.000 1.544 60 T CA 0.062 62.162 62.100 0.000 0.000 0.991 60 T CB 1.015 69.822 68.868 -0.101 0.000 1.774 60 T HN 2.220 nan 8.240 nan 0.000 0.479 61 G N 1.174 109.883 108.800 -0.153 0.000 2.356 61 G HA2 0.301 4.261 3.960 0.000 0.000 0.266 61 G HA3 0.301 4.261 3.960 0.000 0.000 0.266 61 G C -1.390 173.193 174.900 -0.528 0.000 1.312 61 G CA 0.434 45.206 45.100 -0.547 0.000 0.922 61 G HN 1.388 nan 8.290 nan 0.000 0.480 62 N N -0.072 118.215 118.700 -0.688 0.000 2.387 62 N HA 0.384 5.124 4.740 0.000 0.000 0.259 62 N C -0.896 174.460 175.510 -0.257 0.000 1.369 62 N CA 0.282 53.106 53.050 -0.377 0.000 0.867 62 N CB 1.372 39.660 38.487 -0.331 0.000 1.341 62 N HN 0.592 nan 8.380 nan 0.000 0.495 63 D N -0.251 120.008 120.400 -0.235 0.000 2.616 63 D HA 0.387 5.027 4.640 0.000 0.000 0.238 63 D C -2.151 174.094 176.300 -0.092 0.000 1.354 63 D CA -1.452 52.466 54.000 -0.136 0.000 0.970 63 D CB 2.364 43.091 40.800 -0.122 0.000 1.369 63 D HN -0.230 nan 8.370 nan 0.000 0.585 64 P HA -0.204 nan 4.420 nan 0.000 0.215 64 P C 1.039 178.312 177.300 -0.046 0.000 1.163 64 P CA 1.064 64.142 63.100 -0.037 0.000 0.894 64 P CB 0.290 31.973 31.700 -0.029 0.000 0.791 65 E N -0.351 119.822 120.200 -0.045 0.000 2.038 65 E HA -0.177 4.173 4.350 0.000 0.000 0.195 65 E C 1.948 178.519 176.600 -0.047 0.000 1.000 65 E CA 1.122 57.496 56.400 -0.043 0.000 0.803 65 E CB -0.613 29.067 29.700 -0.032 0.000 0.750 65 E HN 0.105 nan 8.360 nan 0.000 0.448 66 L N 0.551 121.749 121.223 -0.042 0.000 2.131 66 L HA -0.157 4.184 4.340 0.000 0.000 0.210 66 L C 2.431 179.280 176.870 -0.035 0.000 1.092 66 L CA 1.100 55.923 54.840 -0.028 0.000 0.759 66 L CB -0.372 41.681 42.059 -0.009 0.000 0.903 66 L HN 0.211 nan 8.230 nan 0.000 0.435 67 E N 0.315 120.482 120.200 -0.054 0.000 2.047 67 E HA -0.190 4.160 4.350 0.000 0.000 0.191 67 E C 2.369 178.853 176.600 -0.194 0.000 0.987 67 E CA 1.125 57.492 56.400 -0.055 0.000 0.799 67 E CB -0.139 29.574 29.700 0.023 0.000 0.752 67 E HN 0.486 nan 8.360 nan 0.000 0.449 68 A N 1.183 123.892 122.820 -0.186 0.000 1.902 68 A HA -0.163 4.157 4.320 0.000 0.000 0.217 68 A C 2.183 179.670 177.584 -0.163 0.000 1.181 68 A CA 1.080 52.982 52.037 -0.224 0.000 0.623 68 A CB -0.622 18.295 19.000 -0.139 0.000 0.818 68 A HN 0.137 nan 8.150 nan 0.000 0.443 69 L N -0.980 120.184 121.223 -0.098 0.000 2.093 69 L HA -0.163 4.177 4.340 0.000 0.000 0.208 69 L C 3.099 179.938 176.870 -0.052 0.000 1.085 69 L CA 0.933 55.736 54.840 -0.062 0.000 0.755 69 L CB -0.491 41.546 42.059 -0.036 0.000 0.904 69 L HN 0.457 nan 8.230 nan 0.000 0.435 70 A N -0.004 122.789 122.820 -0.045 0.000 1.902 70 A HA -0.164 4.156 4.320 0.000 0.000 0.217 70 A C 2.505 180.075 177.584 -0.022 0.000 1.181 70 A CA 1.701 53.735 52.037 -0.006 0.000 0.623 70 A CB -0.644 18.382 19.000 0.043 0.000 0.818 70 A HN 0.400 nan 8.150 nan 0.000 0.443 71 A N -0.282 122.477 122.820 -0.102 0.000 1.898 71 A HA -0.141 4.179 4.320 0.000 0.000 0.216 71 A C 2.131 179.670 177.584 -0.076 0.000 1.181 71 A CA 1.935 53.902 52.037 -0.118 0.000 0.620 71 A CB -0.441 18.341 19.000 -0.364 0.000 0.819 71 A HN 0.556 nan 8.150 nan 0.000 0.442 72 K N -0.287 120.060 120.400 -0.088 0.000 2.057 72 K HA -0.176 4.144 4.320 0.000 0.000 0.207 72 K C 1.776 178.361 176.600 -0.026 0.000 1.049 72 K CA 1.579 57.833 56.287 -0.055 0.000 0.931 72 K CB -0.213 32.254 32.500 -0.055 0.000 0.714 72 K HN 0.456 nan 8.250 nan 0.000 0.440 73 N N 0.480 119.169 118.700 -0.018 0.000 2.142 73 N HA -0.128 4.612 4.740 0.000 0.000 0.186 73 N C 1.759 177.273 175.510 0.006 0.000 1.023 73 N CA 1.292 54.340 53.050 -0.002 0.000 0.852 73 N CB -0.211 38.277 38.487 0.002 0.000 0.998 73 N HN 0.285 nan 8.380 nan 0.000 0.424 74 A N 0.849 123.678 122.820 0.015 0.000 1.902 74 A HA -0.081 4.239 4.320 0.000 0.000 0.217 74 A C 2.423 180.024 177.584 0.029 0.000 1.181 74 A CA 1.233 53.290 52.037 0.034 0.000 0.623 74 A CB -0.908 18.131 19.000 0.066 0.000 0.818 74 A HN 0.153 nan 8.150 nan 0.000 0.443 75 V N -0.173 119.752 119.914 0.019 0.000 2.626 75 V HA -0.161 3.959 4.120 0.000 0.000 0.252 75 V C 2.422 178.521 176.094 0.009 0.000 1.067 75 V CA 2.720 65.031 62.300 0.018 0.000 1.081 75 V CB -0.361 31.469 31.823 0.012 0.000 0.686 75 V HN 0.628 nan 8.190 nan 0.000 0.468 76 K N 0.331 120.732 120.400 0.003 0.000 2.167 76 K HA 0.045 4.365 4.320 0.000 0.000 0.203 76 K C 1.726 178.325 176.600 -0.002 0.000 1.052 76 K CA 1.577 57.864 56.287 -0.001 0.000 0.956 76 K CB -0.461 32.037 32.500 -0.003 0.000 0.735 76 K HN 0.523 nan 8.250 nan 0.000 0.451 77 I N -0.198 120.371 120.570 -0.002 0.000 2.226 77 I HA -0.161 4.009 4.170 0.000 0.000 0.245 77 I C 1.867 177.980 176.117 -0.006 0.000 1.100 77 I CA 1.370 62.663 61.300 -0.012 0.000 1.374 77 I CB -0.480 37.509 38.000 -0.018 0.000 1.057 77 I HN 0.541 nan 8.210 nan 0.000 0.413 78 G N 0.787 109.591 108.800 0.008 0.000 2.623 78 G HA2 -0.408 3.553 3.960 0.000 0.000 0.241 78 G HA3 -0.408 3.553 3.960 0.000 0.000 0.241 78 G C 0.735 175.645 174.900 0.018 0.000 1.114 78 G CA 0.262 45.370 45.100 0.013 0.000 0.682 78 G HN 0.757 nan 8.290 nan 0.000 0.524 79 A N 1.345 124.172 122.820 0.012 0.000 2.591 79 A HA 0.479 4.799 4.320 0.000 0.000 0.244 79 A C 1.389 179.002 177.584 0.048 0.000 1.031 79 A CA 1.313 53.363 52.037 0.023 0.000 0.767 79 A CB -0.193 18.815 19.000 0.015 0.000 0.942 79 A HN 2.066 nan 8.150 nan 0.000 0.514 80 G N 0.872 109.690 108.800 0.030 0.000 2.414 80 G HA2 0.344 4.304 3.960 0.000 0.000 0.236 80 G HA3 0.344 4.304 3.960 0.000 0.000 0.236 80 G C 0.388 175.357 174.900 0.114 0.000 1.293 80 G CA 0.707 45.804 45.100 -0.004 0.000 0.869 80 G HN 1.277 nan 8.290 nan 0.000 0.556 81 H N -1.644 117.503 119.070 0.129 0.000 3.395 81 H HA -0.209 4.347 4.556 0.000 0.000 0.222 81 H C 0.469 175.922 175.328 0.209 0.000 1.099 81 H CA 0.266 56.417 56.048 0.171 0.000 1.182 81 H CB -1.260 28.598 29.762 0.159 0.000 1.188 81 H HN 0.368 nan 8.280 nan 0.000 0.317 82 V N 1.779 121.857 119.914 0.274 0.000 2.607 82 V HA 0.293 4.413 4.120 0.000 0.000 0.289 82 V C 0.282 176.512 176.094 0.227 0.000 1.053 82 V CA 0.275 62.690 62.300 0.192 0.000 0.996 82 V CB 0.618 32.500 31.823 0.098 0.000 0.995 82 V HN 0.302 nan 8.190 nan 0.000 0.476 83 F N 3.364 123.397 119.950 0.138 0.000 2.546 83 F HA 0.903 5.431 4.527 0.000 0.000 0.320 83 F C -0.811 175.036 175.800 0.079 0.000 1.076 83 F CA -1.253 56.801 58.000 0.090 0.000 0.928 83 F CB 1.584 40.616 39.000 0.053 0.000 1.189 83 F HN 0.151 nan 8.300 nan 0.000 0.465 84 V N 4.216 124.281 119.914 0.252 0.000 2.588 84 V HA 0.514 4.634 4.120 0.000 0.000 0.304 84 V C -0.342 175.862 176.094 0.183 0.000 1.042 84 V CA -0.734 61.646 62.300 0.134 0.000 0.877 84 V CB 1.777 33.639 31.823 0.065 0.000 0.996 84 V HN 0.766 nan 8.190 nan 0.000 0.425 85 I N 5.519 126.173 120.570 0.141 0.000 2.465 85 I HA 0.526 4.696 4.170 0.000 0.000 0.291 85 I C -0.906 175.249 176.117 0.062 0.000 1.014 85 I CA -0.477 60.901 61.300 0.130 0.000 1.093 85 I CB 1.946 40.013 38.000 0.111 0.000 1.267 85 I HN 0.319 nan 8.210 nan 0.000 0.431 86 L N 7.514 128.793 121.223 0.092 0.000 2.349 86 L HA 0.665 5.005 4.340 0.000 0.000 0.278 86 L C -0.434 176.499 176.870 0.104 0.000 0.996 86 L CA -0.485 54.386 54.840 0.053 0.000 0.825 86 L CB 1.679 43.757 42.059 0.032 0.000 1.243 86 L HN 0.646 nan 8.230 nan 0.000 0.412 87 M N 2.840 122.481 119.600 0.069 0.000 2.664 87 M HA 0.738 5.218 4.480 0.000 0.000 0.279 87 M C -1.712 174.606 176.300 0.029 0.000 1.275 87 M CA -0.827 54.528 55.300 0.092 0.000 0.829 87 M CB 2.968 35.614 32.600 0.077 0.000 1.727 87 M HN 0.442 nan 8.290 nan 0.000 0.459 88 K N -0.458 119.953 120.400 0.018 0.000 2.522 88 K HA 0.584 4.904 4.320 0.000 0.000 0.275 88 K C -0.798 175.758 176.600 -0.074 0.000 1.006 88 K CA -0.855 55.409 56.287 -0.038 0.000 0.890 88 K CB 1.178 33.666 32.500 -0.020 0.000 1.475 88 K HN 0.864 nan 8.250 nan 0.000 0.441 89 N N -1.315 117.297 118.700 -0.146 0.000 2.776 89 N HA -0.197 4.543 4.740 0.000 0.000 0.250 89 N C -1.273 174.102 175.510 -0.225 0.000 1.112 89 N CA 1.459 54.410 53.050 -0.165 0.000 0.733 89 N CB -1.405 37.038 38.487 -0.073 0.000 1.097 89 N HN 0.905 nan 8.380 nan 0.000 0.558 90 A N -1.034 121.575 122.820 -0.352 0.000 2.599 90 A HA 0.672 4.992 4.320 0.000 0.000 0.294 90 A C -1.609 175.740 177.584 -0.391 0.000 1.055 90 A CA -0.737 51.107 52.037 -0.322 0.000 0.683 90 A CB 0.965 19.890 19.000 -0.125 0.000 1.278 90 A HN 0.053 nan 8.150 nan 0.000 0.412 91 Y N 0.252 120.567 120.300 0.025 0.000 2.549 91 Y HA 0.545 5.095 4.550 0.000 0.000 0.339 91 Y C -1.763 174.149 175.900 0.019 0.000 1.053 91 Y CA -2.115 56.002 58.100 0.029 0.000 1.105 91 Y CB 1.231 39.721 38.460 0.051 0.000 1.258 91 Y HN 0.454 nan 8.280 nan 0.000 0.478 92 P HA -0.205 nan 4.420 nan 0.000 0.216 92 P C 1.718 179.073 177.300 0.092 0.000 1.153 92 P CA 1.658 64.817 63.100 0.099 0.000 0.858 92 P CB 0.280 32.028 31.700 0.080 0.000 0.789 93 I N -1.025 119.613 120.570 0.114 0.000 2.700 93 I HA -0.235 3.935 4.170 0.000 0.000 0.261 93 I C 1.024 177.199 176.117 0.097 0.000 1.219 93 I CA 1.536 62.887 61.300 0.085 0.000 1.463 93 I CB -0.220 37.820 38.000 0.067 0.000 1.092 93 I HN -0.022 nan 8.210 nan 0.000 0.452 94 N N -0.812 117.960 118.700 0.120 0.000 2.392 94 N HA -0.045 4.695 4.740 0.000 0.000 0.177 94 N C 1.349 176.882 175.510 0.039 0.000 1.066 94 N CA 0.925 54.028 53.050 0.089 0.000 0.895 94 N CB 0.585 39.129 38.487 0.095 0.000 0.988 94 N HN 0.356 nan 8.380 nan 0.000 0.457 95 V N -2.823 117.108 119.914 0.028 0.000 3.548 95 V HA 0.271 4.391 4.120 0.000 0.000 0.279 95 V C 1.457 177.552 176.094 0.001 0.000 1.446 95 V CA -0.021 62.274 62.300 -0.008 0.000 1.023 95 V CB -0.433 31.361 31.823 -0.049 0.000 0.820 95 V HN 0.074 nan 8.190 nan 0.000 0.438 96 L N 1.129 122.365 121.223 0.022 0.000 2.042 96 L HA -0.126 4.214 4.340 0.000 0.000 0.210 96 L C 2.585 179.471 176.870 0.028 0.000 1.076 96 L CA 2.288 57.146 54.840 0.030 0.000 0.749 96 L CB -0.761 41.319 42.059 0.035 0.000 0.893 96 L HN 0.383 nan 8.230 nan 0.000 0.432 97 N N -0.817 117.897 118.700 0.023 0.000 2.244 97 N HA -0.134 4.606 4.740 0.000 0.000 0.183 97 N C 1.812 177.333 175.510 0.019 0.000 1.016 97 N CA 1.552 54.614 53.050 0.021 0.000 0.866 97 N CB -0.446 38.052 38.487 0.018 0.000 0.980 97 N HN 0.247 nan 8.380 nan 0.000 0.430 98 T N 1.208 115.767 114.554 0.009 0.000 2.746 98 T HA 0.023 4.373 4.350 0.000 0.000 0.267 98 T C 2.019 176.728 174.700 0.016 0.000 1.039 98 T CA 0.704 62.805 62.100 0.002 0.000 1.142 98 T CB -0.093 68.760 68.868 -0.025 0.000 0.866 98 T HN 0.185 nan 8.240 nan 0.000 0.444 99 I N 0.516 121.092 120.570 0.009 0.000 2.233 99 I HA -0.116 4.055 4.170 0.000 0.000 0.243 99 I C 2.511 178.670 176.117 0.070 0.000 1.093 99 I CA 1.218 62.530 61.300 0.019 0.000 1.380 99 I CB -0.274 37.754 38.000 0.046 0.000 1.067 99 I HN 0.131 nan 8.210 nan 0.000 0.413 100 K N 0.630 121.068 120.400 0.065 0.000 2.152 100 K HA -0.130 4.190 4.320 0.000 0.000 0.206 100 K C 1.407 178.042 176.600 0.059 0.000 1.048 100 K CA 1.088 57.413 56.287 0.063 0.000 0.933 100 K CB -0.192 32.333 32.500 0.042 0.000 0.721 100 K HN 0.309 nan 8.250 nan 0.000 0.447 101 N N 0.391 119.121 118.700 0.050 0.000 2.398 101 N HA -0.079 4.661 4.740 0.000 0.000 0.188 101 N C -0.116 175.414 175.510 0.034 0.000 1.122 101 N CA 0.219 53.288 53.050 0.032 0.000 0.866 101 N CB 0.109 38.605 38.487 0.015 0.000 0.970 101 N HN 0.246 nan 8.380 nan 0.000 0.462 102 H N 2.894 121.957 119.070 -0.012 0.000 2.722 102 H HA 0.075 4.631 4.556 0.000 0.000 0.328 102 H C -1.365 173.971 175.328 0.013 0.000 1.067 102 H CA -1.015 55.025 56.048 -0.012 0.000 1.447 102 H CB 1.610 31.336 29.762 -0.060 0.000 1.469 102 H HN 0.019 nan 8.280 nan 0.000 0.544 103 P HA -0.082 nan 4.420 nan 0.000 0.225 103 P C 0.494 177.852 177.300 0.097 0.000 1.148 103 P CA 1.026 64.081 63.100 -0.074 0.000 0.779 103 P CB 0.258 31.874 31.700 -0.139 0.000 0.780 104 A N -0.642 122.391 122.820 0.356 0.000 2.430 104 A HA 0.320 4.640 4.320 0.000 0.000 0.243 104 A C 0.624 178.330 177.584 0.203 0.000 1.254 104 A CA -0.090 52.132 52.037 0.308 0.000 0.914 104 A CB 0.162 19.417 19.000 0.424 0.000 0.998 104 A HN 0.021 nan 8.150 nan 0.000 0.515 105 V N 0.422 120.461 119.914 0.208 0.000 2.394 105 V HA 0.472 4.592 4.120 0.000 0.000 0.282 105 V C 1.246 177.414 176.094 0.123 0.000 1.031 105 V CA 0.316 62.709 62.300 0.156 0.000 0.881 105 V CB 1.085 32.991 31.823 0.140 0.000 0.982 105 V HN 0.442 nan 8.190 nan 0.000 0.451 106 A N 5.444 128.331 122.820 0.111 0.000 1.871 106 A HA 0.444 4.764 4.320 0.000 0.000 0.211 106 A C 0.583 178.173 177.584 0.010 0.000 1.207 106 A CA 1.369 53.433 52.037 0.045 0.000 0.620 106 A CB 0.042 19.056 19.000 0.025 0.000 0.860 106 A HN 0.946 nan 8.150 nan 0.000 0.450 107 M N -2.854 116.730 119.600 -0.026 0.000 2.880 107 M HA 0.667 5.147 4.480 0.000 0.000 0.269 107 M C -1.661 174.531 176.300 -0.180 0.000 1.248 107 M CA -0.432 54.802 55.300 -0.111 0.000 0.821 107 M CB 1.040 33.517 32.600 -0.205 0.000 1.650 107 M HN -0.047 nan 8.290 nan 0.000 0.479 108 I N 1.828 122.294 120.570 -0.173 0.000 2.418 108 I HA 0.335 4.505 4.170 0.000 0.000 0.287 108 I C -0.495 175.521 176.117 -0.168 0.000 1.008 108 I CA -0.622 60.587 61.300 -0.151 0.000 1.104 108 I CB 1.604 39.606 38.000 0.003 0.000 1.264 108 I HN 0.752 nan 8.210 nan 0.000 0.438 109 Y N 4.711 124.988 120.300 -0.037 0.000 2.200 109 Y HA 0.112 4.662 4.550 0.000 0.000 0.290 109 Y C 1.577 177.526 175.900 0.082 0.000 1.137 109 Y CA 0.966 59.076 58.100 0.015 0.000 1.163 109 Y CB -0.049 38.419 38.460 0.013 0.000 0.988 109 Y HN 0.643 nan 8.280 nan 0.000 0.518 110 G N -1.925 107.033 108.800 0.263 0.000 2.356 110 G HA2 0.607 4.567 3.960 0.000 0.000 0.294 110 G HA3 0.607 4.567 3.960 0.000 0.000 0.294 110 G C -2.029 172.967 174.900 0.161 0.000 1.423 110 G CA -0.272 44.991 45.100 0.272 0.000 0.806 110 G HN 0.326 nan 8.290 nan 0.000 0.527 111 A N -0.569 122.334 122.820 0.139 0.000 2.555 111 A HA 1.079 5.399 4.320 0.000 0.000 0.297 111 A C -0.169 177.443 177.584 0.047 0.000 1.060 111 A CA 0.612 52.646 52.037 -0.005 0.000 0.710 111 A CB 1.230 20.238 19.000 0.013 0.000 1.282 111 A HN 2.633 nan 8.150 nan 0.000 0.399 112 S N 0.844 116.525 115.700 -0.032 0.000 2.655 112 S HA 0.435 4.905 4.470 0.000 0.000 0.263 112 S C -0.210 174.404 174.600 0.024 0.000 1.091 112 S CA 0.277 58.510 58.200 0.055 0.000 0.865 112 S CB 0.263 63.559 63.200 0.160 0.000 1.146 112 S HN 1.583 nan 8.310 nan 0.000 0.482 113 E N 0.127 120.372 120.200 0.075 0.000 2.562 113 E HA 0.312 4.662 4.350 0.000 0.000 0.214 113 E C -0.082 176.575 176.600 0.094 0.000 0.979 113 E CA -0.683 55.759 56.400 0.069 0.000 1.002 113 E CB -0.052 29.698 29.700 0.083 0.000 1.048 113 E HN 0.419 nan 8.360 nan 0.000 0.488 114 N N 2.427 121.208 118.700 0.136 0.000 2.354 114 N HA 0.164 4.904 4.740 0.000 0.000 0.246 114 N C -2.402 173.209 175.510 0.168 0.000 1.285 114 N CA -1.504 51.627 53.050 0.136 0.000 0.925 114 N CB 0.000 38.571 38.487 0.139 0.000 1.174 114 N HN 0.014 nan 8.380 nan 0.000 0.478 115 P HA 0.129 nan 4.420 nan 0.000 0.267 115 P C -0.935 176.468 177.300 0.172 0.000 1.205 115 P CA 0.432 63.600 63.100 0.114 0.000 0.765 115 P CB 0.207 31.942 31.700 0.058 0.000 0.828 116 F N 2.899 122.850 119.950 0.002 0.000 2.551 116 F HA 0.418 4.945 4.527 0.000 0.000 0.316 116 F C -0.238 175.555 175.800 -0.011 0.000 1.089 116 F CA -0.325 57.673 58.000 -0.002 0.000 0.915 116 F CB 1.940 40.941 39.000 0.003 0.000 1.186 116 F HN 0.242 nan 8.300 nan 0.000 0.456 117 Q N 3.468 123.139 119.800 -0.214 0.000 2.397 117 Q HA 0.671 5.011 4.340 0.000 0.000 0.275 117 Q C -1.674 174.235 176.000 -0.151 0.000 1.090 117 Q CA -1.255 54.488 55.803 -0.101 0.000 0.809 117 Q CB 3.238 31.903 28.738 -0.121 0.000 1.362 117 Q HN 0.403 nan 8.270 nan 0.000 0.431 118 V N 2.990 122.882 119.914 -0.037 0.000 2.409 118 V HA 0.426 4.546 4.120 0.000 0.000 0.291 118 V C -0.393 175.648 176.094 -0.089 0.000 1.020 118 V CA -0.573 61.689 62.300 -0.064 0.000 0.848 118 V CB 1.422 33.232 31.823 -0.022 0.000 0.990 118 V HN 0.647 nan 8.190 nan 0.000 0.430 119 I N 5.473 125.973 120.570 -0.115 0.000 2.312 119 I HA 0.386 4.556 4.170 0.000 0.000 0.291 119 I C -0.413 175.648 176.117 -0.094 0.000 1.031 119 I CA -0.369 60.877 61.300 -0.091 0.000 1.293 119 I CB 1.404 39.354 38.000 -0.085 0.000 1.403 119 I HN 0.267 nan 8.210 nan 0.000 0.484 120 V N 5.819 125.691 119.914 -0.070 0.000 2.555 120 V HA 0.661 4.781 4.120 0.000 0.000 0.302 120 V C 0.244 176.314 176.094 -0.040 0.000 1.038 120 V CA -0.602 61.661 62.300 -0.062 0.000 0.887 120 V CB 1.735 33.526 31.823 -0.053 0.000 0.991 120 V HN 0.829 nan 8.190 nan 0.000 0.434 121 A N 3.586 126.386 122.820 -0.032 0.000 2.317 121 A HA 0.804 5.124 4.320 0.000 0.000 0.327 121 A C -0.437 177.140 177.584 -0.012 0.000 1.178 121 A CA -0.536 51.489 52.037 -0.019 0.000 0.817 121 A CB 1.067 20.060 19.000 -0.013 0.000 1.189 121 A HN 0.891 nan 8.150 nan 0.000 0.489 122 E N 1.318 121.512 120.200 -0.009 0.000 2.210 122 E HA 0.569 4.919 4.350 0.000 0.000 0.266 122 E C 0.008 176.607 176.600 -0.002 0.000 0.883 122 E CA -0.450 55.947 56.400 -0.005 0.000 0.761 122 E CB 1.439 31.136 29.700 -0.006 0.000 1.156 122 E HN 0.792 nan 8.360 nan 0.000 0.412 123 T N 0.797 115.351 114.554 0.001 0.000 2.844 123 T HA 0.307 4.657 4.350 0.000 0.000 0.274 123 T C 0.737 175.438 174.700 0.003 0.000 0.991 123 T CA -0.478 61.624 62.100 0.003 0.000 0.983 123 T CB 0.991 69.862 68.868 0.006 0.000 1.310 123 T HN 0.423 nan 8.240 nan 0.000 0.596 124 E N -0.352 119.850 120.200 0.003 0.000 2.268 124 E HA 0.061 4.411 4.350 0.000 0.000 0.195 124 E C 1.648 178.250 176.600 0.004 0.000 0.995 124 E CA 0.519 56.921 56.400 0.003 0.000 0.836 124 E CB -0.244 29.458 29.700 0.003 0.000 0.763 124 E HN 0.500 nan 8.360 nan 0.000 0.491 125 L N -1.321 119.905 121.223 0.005 0.000 2.121 125 L HA 0.265 4.605 4.340 0.000 0.000 0.200 125 L C 1.011 177.883 176.870 0.004 0.000 1.077 125 L CA 1.908 56.751 54.840 0.005 0.000 0.766 125 L CB -0.232 41.832 42.059 0.008 0.000 0.931 125 L HN 0.086 nan 8.230 nan 0.000 0.452 126 G N -1.463 107.341 108.800 0.005 0.000 2.588 126 G HA2 0.439 4.399 3.960 0.000 0.000 0.281 126 G HA3 0.439 4.399 3.960 0.000 0.000 0.281 126 G C -1.319 173.584 174.900 0.005 0.000 1.223 126 G CA -0.883 44.220 45.100 0.004 0.000 0.871 126 G HN 0.072 nan 8.290 nan 0.000 0.492 127 R N -0.815 119.688 120.500 0.005 0.000 2.832 127 R HA 0.796 5.136 4.340 0.000 0.000 0.271 127 R C -0.784 175.520 176.300 0.006 0.000 0.996 127 R CA -0.411 55.689 56.100 0.001 0.000 0.977 127 R CB 2.275 32.572 30.300 -0.005 0.000 1.168 127 R HN 0.837 nan 8.270 nan 0.000 0.482 128 A N 1.283 124.101 122.820 -0.004 0.000 2.455 128 A HA 0.462 4.782 4.320 0.000 0.000 0.300 128 A C -1.067 176.490 177.584 -0.045 0.000 1.040 128 A CA -0.655 51.383 52.037 0.001 0.000 0.697 128 A CB 1.650 20.662 19.000 0.021 0.000 1.265 128 A HN 0.411 nan 8.150 nan 0.000 0.407 129 V N 3.822 123.678 119.914 -0.096 0.000 2.427 129 V HA 0.150 4.270 4.120 0.000 0.000 0.268 129 V C 1.203 177.200 176.094 -0.161 0.000 1.046 129 V CA 0.554 62.703 62.300 -0.253 0.000 0.970 129 V CB 0.534 31.947 31.823 -0.683 0.000 1.001 129 V HN 0.815 nan 8.190 nan 0.000 0.476 130 I N 2.148 122.652 120.570 -0.111 0.000 3.956 130 I HA 0.700 4.870 4.170 0.000 0.000 0.333 130 I C 0.717 176.814 176.117 -0.032 0.000 1.302 130 I CA 0.237 61.516 61.300 -0.035 0.000 1.122 130 I CB 0.355 38.342 38.000 -0.022 0.000 1.013 130 I HN 0.641 nan 8.210 nan 0.000 0.405 131 G N 1.030 109.773 108.800 -0.096 0.000 2.325 131 G HA2 0.433 4.394 3.960 0.000 0.000 0.297 131 G HA3 0.433 4.394 3.960 0.000 0.000 0.297 131 G C -1.504 173.322 174.900 -0.124 0.000 1.448 131 G CA -0.074 44.989 45.100 -0.062 0.000 0.838 131 G HN 0.442 nan 8.290 nan 0.000 0.579 132 V N -2.303 117.540 119.914 -0.119 0.000 2.789 132 V HA 0.856 4.976 4.120 0.000 0.000 0.311 132 V C -0.427 175.455 176.094 -0.353 0.000 1.073 132 V CA -1.124 61.020 62.300 -0.260 0.000 0.921 132 V CB 1.706 33.403 31.823 -0.211 0.000 1.009 132 V HN 0.981 nan 8.190 nan 0.000 0.426 133 V N 3.414 123.042 119.914 -0.476 0.000 2.304 133 V HA 0.362 4.482 4.120 0.000 0.000 0.269 133 V C -0.106 175.630 176.094 -0.597 0.000 1.036 133 V CA 0.082 62.155 62.300 -0.379 0.000 0.840 133 V CB 0.895 32.572 31.823 -0.243 0.000 1.036 133 V HN 1.007 nan 8.190 nan 0.000 0.466 134 D N 4.893 125.026 120.400 -0.445 0.000 2.500 134 D HA 0.480 5.120 4.640 0.000 0.000 0.219 134 D C 0.687 176.936 176.300 -0.086 0.000 1.137 134 D CA 1.234 55.049 54.000 -0.309 0.000 0.946 134 D CB 0.691 41.459 40.800 -0.053 0.000 1.022 134 D HN 0.824 nan 8.370 nan 0.000 0.518 135 G N 3.046 111.809 108.800 -0.062 0.000 2.796 135 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 135 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 135 G C -0.168 174.712 174.900 -0.033 0.000 1.381 135 G CA -0.674 44.421 45.100 -0.010 0.000 0.867 135 G HN 0.518 nan 8.290 nan 0.000 0.552 136 K N 0.139 120.531 120.400 -0.015 0.000 2.219 136 K HA 0.541 4.861 4.320 0.000 0.000 0.258 136 K C 0.846 177.434 176.600 -0.021 0.000 1.008 136 K CA 0.214 56.489 56.287 -0.019 0.000 0.928 136 K CB 0.815 33.310 32.500 -0.009 0.000 0.983 136 K HN 1.059 nan 8.250 nan 0.000 0.484 137 A N 1.082 123.888 122.820 -0.023 0.000 2.340 137 A HA 0.496 4.816 4.320 0.000 0.000 0.268 137 A C -0.236 177.340 177.584 -0.013 0.000 1.100 137 A CA -0.475 51.549 52.037 -0.021 0.000 0.803 137 A CB 0.623 19.609 19.000 -0.023 0.000 1.043 137 A HN 0.744 nan 8.150 nan 0.000 0.488 138 A N 1.315 124.128 122.820 -0.012 0.000 2.371 138 A HA 0.486 4.806 4.320 0.000 0.000 0.257 138 A C 0.501 178.080 177.584 -0.008 0.000 1.089 138 A CA 0.049 52.081 52.037 -0.008 0.000 0.794 138 A CB -0.124 18.872 19.000 -0.007 0.000 1.029 138 A HN 1.166 nan 8.150 nan 0.000 0.488 139 N N -0.388 118.308 118.700 -0.007 0.000 2.082 139 N HA 0.170 4.910 4.740 0.000 0.000 0.228 139 N C -0.716 174.791 175.510 -0.005 0.000 1.341 139 N CA -0.203 52.843 53.050 -0.007 0.000 0.873 139 N CB 0.688 39.171 38.487 -0.007 0.000 1.137 139 N HN 0.325 nan 8.380 nan 0.000 0.505 140 K N 0.635 121.032 120.400 -0.005 0.000 2.502 140 K HA 0.419 4.739 4.320 0.000 0.000 0.257 140 K C -0.983 175.615 176.600 -0.004 0.000 0.938 140 K CA -0.368 55.916 56.287 -0.004 0.000 0.819 140 K CB 2.552 35.050 32.500 -0.003 0.000 1.333 140 K HN 0.018 nan 8.250 nan 0.000 0.434 141 I N 2.296 122.863 120.570 -0.004 0.000 2.428 141 I HA 0.049 4.219 4.170 0.000 0.000 0.289 141 I C 1.192 177.306 176.117 -0.004 0.000 1.019 141 I CA -0.438 60.859 61.300 -0.004 0.000 1.351 141 I CB 0.884 38.881 38.000 -0.004 0.000 1.412 141 I HN 0.557 nan 8.210 nan 0.000 0.513 142 E N 4.461 124.658 120.200 -0.004 0.000 2.437 142 E HA 0.073 4.423 4.350 0.000 0.000 0.263 142 E C -0.298 176.300 176.600 -0.003 0.000 1.030 142 E CA -0.552 55.846 56.400 -0.004 0.000 0.934 142 E CB 0.546 30.243 29.700 -0.005 0.000 0.943 142 E HN 0.657 nan 8.360 nan 0.000 0.444 143 T N 0.206 114.758 114.554 -0.003 0.000 2.862 143 T HA 0.107 4.457 4.350 0.000 0.000 0.276 143 T C 0.634 175.333 174.700 -0.002 0.000 0.974 143 T CA -0.532 61.566 62.100 -0.002 0.000 0.966 143 T CB 1.099 69.966 68.868 -0.002 0.000 1.072 143 T HN 0.472 nan 8.240 nan 0.000 0.538 144 D N -0.136 120.263 120.400 -0.002 0.000 2.178 144 D HA -0.113 4.527 4.640 0.000 0.000 0.201 144 D C 1.772 178.071 176.300 -0.001 0.000 0.980 144 D CA 1.229 55.228 54.000 -0.002 0.000 0.842 144 D CB -0.051 40.748 40.800 -0.001 0.000 0.948 144 D HN 0.857 nan 8.370 nan 0.000 0.472 145 E N 0.823 121.022 120.200 -0.001 0.000 2.072 145 E HA -0.180 4.170 4.350 0.000 0.000 0.191 145 E C 1.875 178.475 176.600 -0.000 0.000 0.985 145 E CA 0.775 57.175 56.400 -0.000 0.000 0.801 145 E CB 0.120 29.820 29.700 0.000 0.000 0.750 145 E HN 0.268 nan 8.360 nan 0.000 0.452 146 Q N 0.227 120.027 119.800 -0.001 0.000 2.224 146 Q HA -0.147 4.193 4.340 0.000 0.000 0.203 146 Q C 2.056 178.055 176.000 -0.002 0.000 0.970 146 Q CA 1.032 56.834 55.803 -0.001 0.000 0.865 146 Q CB -0.021 28.715 28.738 -0.002 0.000 0.922 146 Q HN 0.137 nan 8.270 nan 0.000 0.445 147 K N 1.267 121.666 120.400 -0.003 0.000 2.057 147 K HA -0.133 4.187 4.320 0.000 0.000 0.206 147 K C 1.768 178.366 176.600 -0.003 0.000 1.050 147 K CA 1.064 57.349 56.287 -0.004 0.000 0.935 147 K CB 0.192 32.690 32.500 -0.004 0.000 0.715 147 K HN 0.012 nan 8.250 nan 0.000 0.439 148 K N 0.525 120.925 120.400 -0.001 0.000 2.097 148 K HA -0.150 4.170 4.320 0.000 0.000 0.206 148 K C 2.006 178.607 176.600 0.002 0.000 1.049 148 K CA 1.576 57.864 56.287 0.001 0.000 0.933 148 K CB -0.007 32.494 32.500 0.001 0.000 0.717 148 K HN 0.251 nan 8.250 nan 0.000 0.442 149 E N 0.684 120.885 120.200 0.001 0.000 2.051 149 E HA -0.223 4.127 4.350 0.000 0.000 0.192 149 E C 2.082 178.683 176.600 0.003 0.000 0.991 149 E CA 1.475 57.877 56.400 0.003 0.000 0.799 149 E CB -0.058 29.643 29.700 0.002 0.000 0.748 149 E HN 0.337 nan 8.360 nan 0.000 0.449 150 R N 0.836 121.336 120.500 -0.000 0.000 2.115 150 R HA -0.048 4.292 4.340 0.000 0.000 0.230 150 R C 2.096 178.395 176.300 -0.001 0.000 1.111 150 R CA 1.150 57.248 56.100 -0.003 0.000 0.976 150 R CB -0.267 30.028 30.300 -0.009 0.000 0.870 150 R HN -0.001 nan 8.270 nan 0.000 0.445 151 R N 0.851 121.351 120.500 -0.000 0.000 2.115 151 R HA -0.033 4.307 4.340 0.000 0.000 0.226 151 R C 2.047 178.355 176.300 0.013 0.000 1.100 151 R CA 1.679 57.781 56.100 0.004 0.000 0.980 151 R CB -0.068 30.233 30.300 0.002 0.000 0.875 151 R HN 0.462 nan 8.270 nan 0.000 0.445 152 E N 0.460 120.667 120.200 0.012 0.000 2.107 152 E HA -0.176 4.174 4.350 0.000 0.000 0.191 152 E C 1.843 178.455 176.600 0.020 0.000 0.982 152 E CA 0.731 57.140 56.400 0.015 0.000 0.809 152 E CB -0.022 29.684 29.700 0.011 0.000 0.756 152 E HN 0.090 nan 8.360 nan 0.000 0.459 153 L N 0.785 122.019 121.223 0.018 0.000 2.046 153 L HA -0.142 4.198 4.340 0.000 0.000 0.208 153 L C 2.189 179.083 176.870 0.041 0.000 1.077 153 L CA 1.322 56.176 54.840 0.022 0.000 0.747 153 L CB -0.309 41.758 42.059 0.014 0.000 0.896 153 L HN -0.068 nan 8.230 nan 0.000 0.432 154 V N -0.176 119.764 119.914 0.044 0.000 2.407 154 V HA -0.287 3.833 4.120 0.000 0.000 0.248 154 V C 2.529 178.708 176.094 0.141 0.000 1.055 154 V CA 2.030 64.382 62.300 0.088 0.000 1.049 154 V CB -0.615 31.228 31.823 0.032 0.000 0.662 154 V HN 0.515 nan 8.190 nan 0.000 0.455 155 E N -0.106 120.144 120.200 0.084 0.000 2.072 155 E HA -0.253 4.097 4.350 0.000 0.000 0.191 155 E C 2.294 178.921 176.600 0.045 0.000 0.985 155 E CA 1.208 57.651 56.400 0.072 0.000 0.801 155 E CB -0.157 29.569 29.700 0.043 0.000 0.750 155 E HN 0.519 nan 8.360 nan 0.000 0.452 156 K N 1.140 121.561 120.400 0.035 0.000 2.147 156 K HA -0.139 4.181 4.320 0.000 0.000 0.205 156 K C 2.017 178.623 176.600 0.010 0.000 1.049 156 K CA 0.906 57.204 56.287 0.018 0.000 0.936 156 K CB -0.053 32.457 32.500 0.016 0.000 0.722 156 K HN 0.078 nan 8.250 nan 0.000 0.446 157 I N -0.504 120.085 120.570 0.031 0.000 2.454 157 I HA -0.142 4.028 4.170 0.000 0.000 0.254 157 I C 1.429 177.495 176.117 -0.086 0.000 1.156 157 I CA 1.376 62.683 61.300 0.012 0.000 1.433 157 I CB 0.065 38.122 38.000 0.095 0.000 1.082 157 I HN 0.611 nan 8.210 nan 0.000 0.432 158 G N -0.893 107.844 108.800 -0.105 0.000 2.370 158 G HA2 -0.196 3.764 3.960 0.000 0.000 0.174 158 G HA3 -0.196 3.764 3.960 0.000 0.000 0.174 158 G C -0.105 174.606 174.900 -0.314 0.000 1.002 158 G CA -0.684 44.283 45.100 -0.223 0.000 0.730 158 G HN 0.190 nan 8.290 nan 0.000 0.497 159 Y N 1.887 122.181 120.300 -0.010 0.000 2.636 159 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 159 Y C 0.703 176.600 175.900 -0.005 0.000 1.286 159 Y CA 0.046 58.141 58.100 -0.008 0.000 1.688 159 Y CB 0.461 38.912 38.460 -0.015 0.000 1.662 159 Y HN 0.152 nan 8.280 nan 0.000 0.465 160 K N 3.092 123.527 120.400 0.058 0.000 2.525 160 K HA 0.611 4.931 4.320 0.000 0.000 0.254 160 K C -1.348 175.265 176.600 0.023 0.000 0.934 160 K CA -0.749 55.563 56.287 0.042 0.000 0.802 160 K CB 1.778 34.291 32.500 0.023 0.000 1.295 160 K HN 0.514 nan 8.250 nan 0.000 0.433 161 I N -0.479 120.107 120.570 0.026 0.000 2.740 161 I HA 0.530 4.700 4.170 0.000 0.000 0.303 161 I C -0.485 175.640 176.117 0.013 0.000 1.044 161 I CA -0.956 60.355 61.300 0.018 0.000 1.064 161 I CB 1.845 39.859 38.000 0.024 0.000 1.249 161 I HN 0.435 nan 8.210 nan 0.000 0.433 162 D N 0.000 120.405 120.400 0.009 0.000 6.856 162 D HA 0.000 4.640 4.640 0.000 0.000 0.175 162 D CA 0.000 54.004 54.000 0.007 0.000 0.868 162 D CB 0.000 40.803 40.800 0.004 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683