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 1iea_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGGRPWFLEY CKSEcHFYNG TQRVRLLVRY FYNLEENLRF DSDVGEFRAV DATA SEQUENCE TELGRPDAEN WNSQPEFLEQ KRAEVDTVcR HNYEIFDNFL VPRRVEPTVT DATA SEQUENCE VYPTKTQPLE HHNLLVcSVS DFYPGNIEVR WFRNGKEEKT GIVSTGLVRN DATA SEQUENCE GDWTFQTLVM LETVPQSGEV YTcQVEHPSL TDPVTVEW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.817 174.900 -0.138 0.000 0.946 1 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 2 G N -1.502 107.236 108.800 -0.103 0.000 2.535 2 G HA2 0.644 4.604 3.960 -0.000 0.000 0.282 2 G HA3 0.644 4.604 3.960 -0.000 0.000 0.282 2 G C 0.953 175.794 174.900 -0.097 0.000 1.350 2 G CA 0.203 45.242 45.100 -0.102 0.000 1.039 2 G HN 2.094 nan 8.290 nan 0.000 0.509 3 G N -1.976 106.772 108.800 -0.087 0.000 3.509 3 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 3 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 3 G C 0.544 175.401 174.900 -0.072 0.000 0.951 3 G CA 0.230 45.284 45.100 -0.077 0.000 0.844 3 G HN 0.735 nan 8.290 nan 0.000 0.568 4 R N 1.473 122.013 120.500 0.067 0.000 2.640 4 R HA -0.012 4.328 4.340 -0.000 0.000 0.255 4 R C -2.190 174.179 176.300 0.115 0.000 0.882 4 R CA 0.285 56.429 56.100 0.074 0.000 1.082 4 R CB -0.015 30.318 30.300 0.056 0.000 0.883 4 R HN 0.117 nan 8.270 nan 0.000 0.421 5 P HA 0.113 nan 4.420 nan 0.000 0.276 5 P C -1.083 176.122 177.300 -0.157 0.000 1.235 5 P CA 0.032 63.060 63.100 -0.120 0.000 0.772 5 P CB 0.397 32.079 31.700 -0.030 0.000 0.871 6 W N 2.768 123.670 121.300 -0.664 0.000 3.107 6 W HA 0.608 5.267 4.660 -0.000 0.000 0.331 6 W C -2.465 173.451 176.519 -1.006 0.000 1.204 6 W CA -1.076 55.915 57.345 -0.589 0.000 1.184 6 W CB 0.515 29.806 29.460 -0.281 0.000 1.421 6 W HN 0.139 nan 8.180 nan 0.000 0.544 7 F N 3.046 123.074 119.950 0.132 0.000 2.562 7 F HA 0.537 5.064 4.527 -0.000 0.000 0.319 7 F C -0.805 175.098 175.800 0.172 0.000 1.154 7 F CA -0.938 57.053 58.000 -0.014 0.000 0.931 7 F CB 1.892 40.951 39.000 0.099 0.000 1.198 7 F HN 0.175 nan 8.300 nan 0.000 0.444 8 L N 3.091 124.442 121.223 0.212 0.000 2.356 8 L HA 0.661 5.001 4.340 -0.000 0.000 0.277 8 L C -0.897 176.197 176.870 0.374 0.000 0.996 8 L CA -0.493 54.542 54.840 0.325 0.000 0.822 8 L CB 1.724 44.041 42.059 0.430 0.000 1.256 8 L HN 0.574 nan 8.230 nan 0.000 0.413 9 E N 3.849 124.292 120.200 0.405 0.000 2.092 9 E HA 0.342 4.692 4.350 -0.000 0.000 0.271 9 E C -2.115 174.770 176.600 0.474 0.000 0.919 9 E CA -0.242 56.432 56.400 0.458 0.000 0.760 9 E CB 0.675 30.600 29.700 0.374 0.000 1.106 9 E HN 0.422 nan 8.360 nan 0.000 0.408 10 Y N 4.233 124.747 120.300 0.356 0.000 2.406 10 Y HA 0.590 5.140 4.550 -0.000 0.000 0.340 10 Y C -1.662 174.441 175.900 0.339 0.000 0.975 10 Y CA -1.988 56.286 58.100 0.291 0.000 1.056 10 Y CB 1.311 39.906 38.460 0.225 0.000 1.210 10 Y HN 0.682 nan 8.280 nan 0.000 0.448 11 C N 7.450 126.823 119.300 0.122 0.000 2.481 11 C HA 0.653 5.113 4.460 -0.000 0.000 0.324 11 C C -1.599 173.288 174.990 -0.173 0.000 1.170 11 C CA -0.756 58.148 59.018 -0.189 0.000 1.361 11 C CB 0.427 27.991 27.740 -0.293 0.000 1.977 11 C HN 0.909 nan 8.230 nan 0.000 0.459 12 K N 4.468 124.762 120.400 -0.176 0.000 2.425 12 K HA 0.412 4.732 4.320 -0.000 0.000 0.259 12 K C -0.567 176.014 176.600 -0.032 0.000 0.978 12 K CA -0.046 56.203 56.287 -0.064 0.000 0.883 12 K CB 1.714 34.203 32.500 -0.018 0.000 1.110 12 K HN 0.658 nan 8.250 nan 0.000 0.436 13 S N 3.072 118.767 115.700 -0.009 0.000 2.466 13 S HA 0.135 4.605 4.470 -0.000 0.000 0.313 13 S C -0.463 174.152 174.600 0.025 0.000 1.078 13 S CA -0.724 57.482 58.200 0.010 0.000 1.115 13 S CB 0.374 63.581 63.200 0.012 0.000 1.006 13 S HN 0.434 nan 8.310 nan 0.000 0.487 14 E N 1.503 121.722 120.200 0.032 0.000 2.227 14 E HA 0.305 4.655 4.350 -0.000 0.000 0.282 14 E C -0.839 175.707 176.600 -0.090 0.000 1.015 14 E CA -0.547 55.834 56.400 -0.031 0.000 0.823 14 E CB 0.948 30.671 29.700 0.038 0.000 1.081 14 E HN 0.437 nan 8.360 nan 0.000 0.396 15 c N 3.528 121.998 118.600 -0.218 0.000 2.281 15 c HA 0.283 4.852 4.570 -0.000 0.000 0.325 15 c C -0.198 173.493 174.090 -0.664 0.000 1.282 15 c CA -0.723 55.389 56.329 -0.362 0.000 1.640 15 c CB -0.391 41.979 42.510 -0.233 0.000 2.288 15 c HN 0.678 nan 8.230 nan 0.000 0.507 16 H N 2.848 121.601 119.070 -0.528 0.000 2.623 16 H HA 0.295 4.851 4.556 -0.000 0.000 0.299 16 H C -0.973 173.917 175.328 -0.730 0.000 1.052 16 H CA -0.095 55.648 56.048 -0.509 0.000 1.231 16 H CB 0.744 30.278 29.762 -0.379 0.000 1.389 16 H HN 0.540 nan 8.280 nan 0.000 0.469 17 F N 2.685 122.481 119.950 -0.256 0.000 2.371 17 F HA 0.134 4.660 4.527 -0.000 0.000 0.363 17 F C 0.562 176.188 175.800 -0.290 0.000 1.122 17 F CA -0.603 57.246 58.000 -0.252 0.000 1.129 17 F CB 0.421 39.249 39.000 -0.286 0.000 1.173 17 F HN 0.527 nan 8.300 nan 0.000 0.489 18 Y N 0.646 121.010 120.300 0.106 0.000 2.519 18 Y HA 0.038 4.587 4.550 -0.000 0.000 0.287 18 Y C 1.036 176.973 175.900 0.061 0.000 1.128 18 Y CA 0.218 58.362 58.100 0.073 0.000 1.282 18 Y CB 0.139 38.620 38.460 0.036 0.000 1.027 18 Y HN 0.522 nan 8.280 nan 0.000 0.551 19 N N -0.274 118.528 118.700 0.169 0.000 2.926 19 N HA 0.289 5.028 4.740 -0.000 0.000 0.201 19 N C 0.010 175.531 175.510 0.017 0.000 1.419 19 N CA 0.622 53.728 53.050 0.094 0.000 0.838 19 N CB -0.121 38.419 38.487 0.089 0.000 1.534 19 N HN 0.335 nan 8.380 nan 0.000 0.569 20 G N 0.830 109.570 108.800 -0.100 0.000 2.566 20 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.280 20 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.280 20 G C 0.912 175.610 174.900 -0.337 0.000 1.225 20 G CA 0.769 45.556 45.100 -0.522 0.000 0.966 20 G HN 0.946 nan 8.290 nan 0.000 0.560 21 T N -1.412 112.981 114.554 -0.268 0.000 3.148 21 T HA 0.200 4.550 4.350 -0.000 0.000 0.253 21 T C 1.936 176.673 174.700 0.061 0.000 1.134 21 T CA 1.623 63.727 62.100 0.007 0.000 1.051 21 T CB 0.229 69.118 68.868 0.035 0.000 0.959 21 T HN 0.532 nan 8.240 nan 0.000 0.525 22 Q N 1.647 121.473 119.800 0.043 0.000 1.993 22 Q HA 0.079 4.419 4.340 -0.000 0.000 0.202 22 Q C 0.954 176.997 176.000 0.072 0.000 0.984 22 Q CA 1.292 57.127 55.803 0.054 0.000 0.837 22 Q CB -0.047 28.721 28.738 0.050 0.000 0.902 22 Q HN 0.526 nan 8.270 nan 0.000 0.423 23 R N 0.449 121.015 120.500 0.111 0.000 2.360 23 R HA 0.512 4.852 4.340 -0.000 0.000 0.318 23 R C -1.197 175.223 176.300 0.201 0.000 0.950 23 R CA -0.228 55.961 56.100 0.148 0.000 0.837 23 R CB 1.547 31.949 30.300 0.171 0.000 1.165 23 R HN -0.070 nan 8.270 nan 0.000 0.458 24 V N 3.018 122.998 119.914 0.109 0.000 2.925 24 V HA 0.562 4.682 4.120 -0.000 0.000 0.311 24 V C -0.620 175.476 176.094 0.003 0.000 1.104 24 V CA -1.025 61.248 62.300 -0.045 0.000 0.954 24 V CB 2.531 34.268 31.823 -0.142 0.000 1.022 24 V HN 0.682 nan 8.190 nan 0.000 0.427 25 R N 2.817 123.296 120.500 -0.034 0.000 2.515 25 R HA 0.661 5.001 4.340 -0.000 0.000 0.291 25 R C -2.036 174.273 176.300 0.015 0.000 1.046 25 R CA -0.669 55.450 56.100 0.032 0.000 0.914 25 R CB 1.735 32.112 30.300 0.127 0.000 1.191 25 R HN 0.633 nan 8.270 nan 0.000 0.435 26 L N 5.069 126.311 121.223 0.031 0.000 2.292 26 L HA 0.527 4.866 4.340 -0.000 0.000 0.284 26 L C -1.604 175.342 176.870 0.127 0.000 1.065 26 L CA -0.404 54.478 54.840 0.071 0.000 0.806 26 L CB 1.396 43.508 42.059 0.089 0.000 1.175 26 L HN 0.710 nan 8.230 nan 0.000 0.431 27 L N 6.260 127.576 121.223 0.155 0.000 2.415 27 L HA 0.562 4.901 4.340 -0.000 0.000 0.268 27 L C -1.223 175.729 176.870 0.138 0.000 0.984 27 L CA -0.209 54.715 54.840 0.139 0.000 0.853 27 L CB 1.732 43.862 42.059 0.119 0.000 1.215 27 L HN 0.417 nan 8.230 nan 0.000 0.419 28 V N 5.388 125.401 119.914 0.164 0.000 2.509 28 V HA 0.586 4.706 4.120 -0.000 0.000 0.284 28 V C 0.040 176.195 176.094 0.101 0.000 1.047 28 V CA -0.503 61.868 62.300 0.118 0.000 0.952 28 V CB 1.548 33.479 31.823 0.180 0.000 0.988 28 V HN 0.669 nan 8.190 nan 0.000 0.469 29 R N 3.631 124.114 120.500 -0.029 0.000 2.483 29 R HA 0.491 4.831 4.340 -0.000 0.000 0.303 29 R C -1.760 174.344 176.300 -0.327 0.000 0.987 29 R CA -0.606 55.416 56.100 -0.130 0.000 0.881 29 R CB 1.787 32.040 30.300 -0.079 0.000 1.177 29 R HN 0.617 nan 8.270 nan 0.000 0.451 30 Y N 2.431 122.597 120.300 -0.223 0.000 2.342 30 Y HA 0.442 4.992 4.550 -0.000 0.000 0.334 30 Y C -0.307 175.374 175.900 -0.364 0.000 1.067 30 Y CA -0.301 57.740 58.100 -0.099 0.000 1.128 30 Y CB 1.131 39.642 38.460 0.084 0.000 1.200 30 Y HN 0.379 nan 8.280 nan 0.000 0.464 31 F N 2.609 122.711 119.950 0.253 0.000 2.547 31 F HA 0.327 4.854 4.527 -0.000 0.000 0.316 31 F C -1.133 174.888 175.800 0.368 0.000 1.121 31 F CA -1.294 56.861 58.000 0.258 0.000 0.911 31 F CB 1.336 40.470 39.000 0.224 0.000 1.179 31 F HN 0.305 nan 8.300 nan 0.000 0.443 32 Y N 4.544 125.056 120.300 0.352 0.000 2.338 32 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 32 Y C 0.267 176.296 175.900 0.216 0.000 0.965 32 Y CA -1.082 57.172 58.100 0.257 0.000 1.208 32 Y CB 0.114 38.664 38.460 0.151 0.000 1.132 32 Y HN 0.821 nan 8.280 nan 0.000 0.469 33 N N 2.213 120.732 118.700 -0.303 0.000 1.347 33 N HA -0.345 4.394 4.740 -0.000 0.000 0.148 33 N C 0.302 175.902 175.510 0.150 0.000 0.780 33 N CA 2.491 55.345 53.050 -0.325 0.000 1.015 33 N CB -1.059 36.869 38.487 -0.931 0.000 1.262 33 N HN 0.701 nan 8.380 nan 0.000 0.496 34 L N 0.550 121.834 121.223 0.102 0.000 2.607 34 L HA 0.234 4.573 4.340 -0.000 0.000 0.228 34 L C 0.455 177.472 176.870 0.244 0.000 1.123 34 L CA 0.178 55.152 54.840 0.222 0.000 0.890 34 L CB -0.152 42.012 42.059 0.175 0.000 1.103 34 L HN 0.373 nan 8.230 nan 0.000 0.468 35 E N 1.719 122.059 120.200 0.234 0.000 2.133 35 E HA 0.131 4.481 4.350 -0.000 0.000 0.274 35 E C -0.571 176.176 176.600 0.244 0.000 0.930 35 E CA -0.484 56.052 56.400 0.227 0.000 0.770 35 E CB 1.153 30.952 29.700 0.165 0.000 1.104 35 E HN 0.085 nan 8.360 nan 0.000 0.403 36 E N 3.628 123.913 120.200 0.142 0.000 2.180 36 E HA 0.043 4.393 4.350 -0.000 0.000 0.283 36 E C 0.017 176.577 176.600 -0.068 0.000 1.061 36 E CA 0.005 56.290 56.400 -0.192 0.000 0.861 36 E CB 0.438 29.970 29.700 -0.281 0.000 1.056 36 E HN 0.668 nan 8.360 nan 0.000 0.407 37 N N 4.007 122.684 118.700 -0.039 0.000 2.257 37 N HA 0.132 4.871 4.740 -0.000 0.000 0.200 37 N C -0.571 174.951 175.510 0.020 0.000 1.163 37 N CA -0.345 52.715 53.050 0.017 0.000 0.891 37 N CB 0.527 39.046 38.487 0.054 0.000 1.067 37 N HN 0.309 nan 8.380 nan 0.000 0.497 38 L N -0.326 120.936 121.223 0.065 0.000 2.415 38 L HA 0.634 4.974 4.340 -0.000 0.000 0.256 38 L C -1.508 175.511 176.870 0.248 0.000 1.010 38 L CA -0.790 54.139 54.840 0.149 0.000 0.826 38 L CB 2.137 44.258 42.059 0.104 0.000 1.405 38 L HN 0.197 nan 8.230 nan 0.000 0.410 39 R N 2.389 123.072 120.500 0.305 0.000 2.643 39 R HA 0.514 4.854 4.340 -0.000 0.000 0.269 39 R C -2.278 174.173 176.300 0.252 0.000 1.037 39 R CA -0.589 55.663 56.100 0.254 0.000 0.894 39 R CB 1.562 31.913 30.300 0.086 0.000 1.238 39 R HN 0.593 nan 8.270 nan 0.000 0.459 40 F N 3.809 123.759 119.950 0.000 0.000 2.513 40 F HA 0.343 4.869 4.527 -0.000 0.000 0.358 40 F C -1.159 174.539 175.800 -0.172 0.000 1.118 40 F CA -0.708 57.130 58.000 -0.269 0.000 1.037 40 F CB 1.236 39.850 39.000 -0.643 0.000 1.276 40 F HN 0.414 nan 8.300 nan 0.000 0.446 41 D N 3.225 123.267 120.400 -0.598 0.000 2.280 41 D HA 0.132 4.771 4.640 -0.000 0.000 0.236 41 D C 1.032 176.955 176.300 -0.628 0.000 1.082 41 D CA 0.060 53.824 54.000 -0.393 0.000 0.834 41 D CB 1.940 42.586 40.800 -0.257 0.000 1.100 41 D HN 0.577 nan 8.370 nan 0.000 0.486 42 S N 2.708 118.224 115.700 -0.307 0.000 2.440 42 S HA -0.179 4.291 4.470 -0.000 0.000 0.238 42 S C 1.035 175.520 174.600 -0.192 0.000 1.010 42 S CA 0.741 58.832 58.200 -0.181 0.000 0.972 42 S CB 0.086 63.320 63.200 0.056 0.000 0.774 42 S HN 0.457 nan 8.310 nan 0.000 0.501 43 D N 0.878 121.167 120.400 -0.185 0.000 2.317 43 D HA 0.110 4.749 4.640 -0.000 0.000 0.211 43 D C 1.831 178.027 176.300 -0.173 0.000 0.966 43 D CA 0.414 54.329 54.000 -0.142 0.000 0.876 43 D CB 0.101 40.836 40.800 -0.109 0.000 0.927 43 D HN 0.382 nan 8.370 nan 0.000 0.519 44 V N -0.334 119.419 119.914 -0.268 0.000 2.374 44 V HA 0.169 4.289 4.120 -0.000 0.000 0.241 44 V C 1.893 177.832 176.094 -0.258 0.000 1.034 44 V CA 1.392 63.543 62.300 -0.249 0.000 1.037 44 V CB -0.211 31.438 31.823 -0.290 0.000 0.682 44 V HN 0.341 nan 8.190 nan 0.000 0.463 45 G N -0.013 108.522 108.800 -0.441 0.000 2.159 45 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.227 45 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.227 45 G C -0.041 174.748 174.900 -0.185 0.000 0.986 45 G CA 0.220 45.157 45.100 -0.272 0.000 0.651 45 G HN 0.514 nan 8.290 nan 0.000 0.523 46 E N -1.381 118.594 120.200 -0.374 0.000 2.449 46 E HA 0.607 4.956 4.350 -0.000 0.000 0.278 46 E C -0.968 175.551 176.600 -0.135 0.000 0.992 46 E CA -1.091 55.282 56.400 -0.045 0.000 0.807 46 E CB 1.295 31.027 29.700 0.053 0.000 1.350 46 E HN 0.011 nan 8.360 nan 0.000 0.462 47 F N 1.071 121.171 119.950 0.250 0.000 2.410 47 F HA 0.360 4.887 4.527 -0.000 0.000 0.334 47 F C 0.663 176.527 175.800 0.107 0.000 1.134 47 F CA -0.055 58.108 58.000 0.271 0.000 1.227 47 F CB 0.650 39.890 39.000 0.399 0.000 1.194 47 F HN -0.046 nan 8.300 nan 0.000 0.571 48 R N 1.587 122.234 120.500 0.245 0.000 2.515 48 R HA 0.507 4.846 4.340 -0.000 0.000 0.291 48 R C -0.961 175.406 176.300 0.110 0.000 1.046 48 R CA -1.074 55.096 56.100 0.117 0.000 0.914 48 R CB 1.619 31.936 30.300 0.029 0.000 1.191 48 R HN 0.709 nan 8.270 nan 0.000 0.435 49 A N 2.177 125.038 122.820 0.067 0.000 2.462 49 A HA 0.288 4.608 4.320 -0.000 0.000 0.243 49 A C 0.985 178.584 177.584 0.024 0.000 1.076 49 A CA -0.231 51.826 52.037 0.033 0.000 0.773 49 A CB 0.513 19.513 19.000 -0.001 0.000 1.010 49 A HN 0.487 nan 8.150 nan 0.000 0.493 50 V N 1.653 121.577 119.914 0.018 0.000 3.085 50 V HA 0.087 4.207 4.120 -0.000 0.000 0.245 50 V C 1.233 177.332 176.094 0.009 0.000 1.114 50 V CA 1.819 64.125 62.300 0.009 0.000 1.108 50 V CB -0.304 31.517 31.823 -0.003 0.000 0.798 50 V HN 1.079 nan 8.190 nan 0.000 0.471 51 T N -4.026 110.533 114.554 0.009 0.000 2.887 51 T HA 0.387 4.737 4.350 -0.000 0.000 0.292 51 T C 0.464 175.162 174.700 -0.004 0.000 1.087 51 T CA -0.566 61.540 62.100 0.011 0.000 1.009 51 T CB 2.151 71.035 68.868 0.027 0.000 1.203 51 T HN -0.066 nan 8.240 nan 0.000 0.518 52 E N -0.044 120.152 120.200 -0.008 0.000 2.265 52 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 52 E C 1.757 178.330 176.600 -0.045 0.000 0.996 52 E CA 0.429 56.814 56.400 -0.025 0.000 0.832 52 E CB -0.312 29.375 29.700 -0.021 0.000 0.756 52 E HN 0.489 nan 8.360 nan 0.000 0.491 53 L N 0.254 121.457 121.223 -0.034 0.000 2.191 53 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 53 L C 1.938 178.742 176.870 -0.110 0.000 1.103 53 L CA 1.737 56.539 54.840 -0.064 0.000 0.769 53 L CB -0.549 41.502 42.059 -0.015 0.000 0.908 53 L HN 0.121 nan 8.230 nan 0.000 0.438 54 G N -2.301 106.444 108.800 -0.090 0.000 2.986 54 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.213 54 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.213 54 G C 1.676 176.480 174.900 -0.160 0.000 1.156 54 G CA 0.065 45.080 45.100 -0.141 0.000 0.763 54 G HN 0.253 nan 8.290 nan 0.000 0.547 55 R N 0.802 121.233 120.500 -0.114 0.000 2.105 55 R HA -0.064 4.275 4.340 -0.000 0.000 0.239 55 R C -0.385 175.823 176.300 -0.153 0.000 1.135 55 R CA 1.386 57.425 56.100 -0.101 0.000 0.967 55 R CB -0.555 29.704 30.300 -0.067 0.000 0.861 55 R HN 0.265 nan 8.270 nan 0.000 0.442 56 P HA -0.117 nan 4.420 nan 0.000 0.217 56 P C 0.254 177.340 177.300 -0.357 0.000 1.150 56 P CA 1.292 64.254 63.100 -0.230 0.000 0.832 56 P CB -0.001 31.561 31.700 -0.230 0.000 0.787 57 D N -0.542 119.548 120.400 -0.516 0.000 2.117 57 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 57 D C 1.998 177.867 176.300 -0.719 0.000 0.982 57 D CA 1.403 54.833 54.000 -0.951 0.000 0.828 57 D CB -0.731 39.307 40.800 -1.270 0.000 0.967 57 D HN 0.063 nan 8.370 nan 0.000 0.464 58 A N 1.518 124.137 122.820 -0.335 0.000 1.865 58 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 58 A C 2.107 179.695 177.584 0.006 0.000 1.191 58 A CA 1.624 53.637 52.037 -0.040 0.000 0.623 58 A CB -0.632 18.393 19.000 0.042 0.000 0.826 58 A HN 0.202 nan 8.150 nan 0.000 0.444 59 E N -0.643 119.521 120.200 -0.060 0.000 2.106 59 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 59 E C 2.037 178.627 176.600 -0.016 0.000 0.984 59 E CA 1.070 57.457 56.400 -0.022 0.000 0.806 59 E CB -0.210 29.460 29.700 -0.049 0.000 0.750 59 E HN 0.657 nan 8.360 nan 0.000 0.458 60 N N 0.511 119.145 118.700 -0.110 0.000 2.062 60 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 60 N C 1.448 177.026 175.510 0.114 0.000 1.042 60 N CA 1.340 54.344 53.050 -0.077 0.000 0.845 60 N CB -0.261 38.077 38.487 -0.249 0.000 1.024 60 N HN 0.165 nan 8.380 nan 0.000 0.424 61 W N 1.300 122.559 121.300 -0.068 0.000 2.358 61 W HA 0.040 4.700 4.660 -0.000 0.000 0.303 61 W C 1.938 178.598 176.519 0.235 0.000 1.208 61 W CA 0.585 57.962 57.345 0.053 0.000 1.274 61 W CB -1.434 27.898 29.460 -0.213 0.000 1.138 61 W HN 0.197 nan 8.180 nan 0.000 0.515 62 N N 0.039 118.983 118.700 0.407 0.000 2.289 62 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 62 N C 1.696 177.340 175.510 0.224 0.000 1.016 62 N CA 1.773 55.022 53.050 0.331 0.000 0.872 62 N CB -0.738 37.904 38.487 0.259 0.000 0.973 62 N HN 0.117 nan 8.380 nan 0.000 0.433 63 S N -0.760 115.048 115.700 0.180 0.000 2.593 63 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 63 S C 0.500 175.184 174.600 0.140 0.000 0.966 63 S CA -0.106 58.170 58.200 0.127 0.000 0.914 63 S CB -0.019 63.231 63.200 0.083 0.000 0.776 63 S HN 0.189 nan 8.310 nan 0.000 0.523 64 Q N 2.254 122.177 119.800 0.205 0.000 2.563 64 Q HA 0.265 4.605 4.340 -0.000 0.000 0.232 64 Q C -1.794 174.333 176.000 0.211 0.000 1.106 64 Q CA -2.443 53.481 55.803 0.201 0.000 0.913 64 Q CB 1.321 30.203 28.738 0.240 0.000 1.175 64 Q HN 0.291 nan 8.270 nan 0.000 0.540 65 P HA -0.270 nan 4.420 nan 0.000 0.214 65 P C 0.688 178.058 177.300 0.118 0.000 1.169 65 P CA 1.531 64.702 63.100 0.118 0.000 0.908 65 P CB 0.378 32.128 31.700 0.083 0.000 0.791 66 E N -0.442 119.827 120.200 0.115 0.000 2.049 66 E HA -0.212 4.137 4.350 -0.000 0.000 0.198 66 E C 2.060 178.747 176.600 0.145 0.000 1.007 66 E CA 1.028 57.492 56.400 0.106 0.000 0.809 66 E CB -1.486 28.269 29.700 0.093 0.000 0.749 66 E HN 0.276 nan 8.360 nan 0.000 0.450 67 F N 1.536 121.488 119.950 0.004 0.000 2.161 67 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 67 F C 2.183 177.988 175.800 0.008 0.000 1.089 67 F CA 1.006 58.988 58.000 -0.029 0.000 1.282 67 F CB -0.322 38.638 39.000 -0.066 0.000 1.010 67 F HN -0.083 nan 8.300 nan 0.000 0.485 68 L N -0.240 120.985 121.223 0.004 0.000 2.005 68 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 68 L C 2.491 179.320 176.870 -0.068 0.000 1.072 68 L CA 1.258 56.068 54.840 -0.050 0.000 0.744 68 L CB -0.765 41.363 42.059 0.116 0.000 0.895 68 L HN 0.008 nan 8.230 nan 0.000 0.433 69 E N -0.065 120.131 120.200 -0.006 0.000 2.160 69 E HA -0.296 4.053 4.350 -0.000 0.000 0.195 69 E C 1.907 178.478 176.600 -0.048 0.000 0.991 69 E CA 1.126 57.522 56.400 -0.006 0.000 0.810 69 E CB -0.324 29.386 29.700 0.017 0.000 0.742 69 E HN 0.544 nan 8.360 nan 0.000 0.466 70 Q N 0.558 120.310 119.800 -0.080 0.000 2.016 70 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 70 Q C 1.825 177.699 176.000 -0.210 0.000 0.978 70 Q CA 1.102 56.843 55.803 -0.105 0.000 0.833 70 Q CB 0.185 28.895 28.738 -0.048 0.000 0.895 70 Q HN -0.045 nan 8.270 nan 0.000 0.427 71 K N 0.612 120.761 120.400 -0.418 0.000 2.097 71 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 71 K C 2.095 178.480 176.600 -0.359 0.000 1.049 71 K CA 1.251 57.180 56.287 -0.597 0.000 0.933 71 K CB -0.263 31.499 32.500 -1.230 0.000 0.717 71 K HN 0.271 nan 8.250 nan 0.000 0.442 72 R N 0.397 120.803 120.500 -0.157 0.000 2.081 72 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 72 R C 2.268 178.562 176.300 -0.009 0.000 1.131 72 R CA 1.318 57.432 56.100 0.023 0.000 0.960 72 R CB -0.417 29.916 30.300 0.055 0.000 0.856 72 R HN 0.168 nan 8.270 nan 0.000 0.436 73 A N 1.292 124.088 122.820 -0.040 0.000 2.067 73 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 73 A C 1.668 179.239 177.584 -0.022 0.000 1.158 73 A CA 1.115 53.139 52.037 -0.023 0.000 0.661 73 A CB -0.266 18.718 19.000 -0.026 0.000 0.801 73 A HN 0.339 nan 8.150 nan 0.000 0.452 74 E N -0.143 120.026 120.200 -0.053 0.000 2.338 74 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 74 E C 1.658 178.266 176.600 0.013 0.000 1.007 74 E CA 0.947 57.326 56.400 -0.034 0.000 0.849 74 E CB -0.227 29.426 29.700 -0.080 0.000 0.774 74 E HN 0.475 nan 8.360 nan 0.000 0.506 75 V N 1.840 121.766 119.914 0.020 0.000 2.594 75 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 75 V C 1.546 177.681 176.094 0.068 0.000 1.069 75 V CA 1.746 64.068 62.300 0.037 0.000 1.082 75 V CB -0.314 31.529 31.823 0.033 0.000 0.680 75 V HN 0.227 nan 8.190 nan 0.000 0.469 76 D N -0.006 120.431 120.400 0.060 0.000 2.414 76 D HA -0.054 4.586 4.640 -0.000 0.000 0.237 76 D C 2.368 178.723 176.300 0.092 0.000 0.975 76 D CA 1.759 55.806 54.000 0.079 0.000 0.917 76 D CB -0.461 40.372 40.800 0.055 0.000 1.061 76 D HN 0.576 nan 8.370 nan 0.000 0.480 77 T N -1.018 113.563 114.554 0.045 0.000 3.007 77 T HA -0.005 4.345 4.350 -0.000 0.000 0.270 77 T C 1.854 176.567 174.700 0.022 0.000 1.107 77 T CA 0.783 62.886 62.100 0.005 0.000 1.118 77 T CB -0.012 68.832 68.868 -0.040 0.000 0.889 77 T HN -0.048 nan 8.240 nan 0.000 0.506 78 V N -0.778 119.191 119.914 0.091 0.000 3.054 78 V HA 0.111 4.231 4.120 -0.000 0.000 0.227 78 V C 2.828 179.058 176.094 0.226 0.000 1.252 78 V CA 0.169 62.554 62.300 0.141 0.000 1.279 78 V CB -0.435 31.439 31.823 0.085 0.000 1.118 78 V HN 0.479 nan 8.190 nan 0.000 0.504 79 c N 0.871 119.593 118.600 0.204 0.000 2.455 79 c HA -0.137 4.433 4.570 -0.000 0.000 0.281 79 c C 2.932 177.304 174.090 0.470 0.000 1.237 79 c CA 1.395 57.913 56.329 0.315 0.000 1.726 79 c CB -1.070 41.511 42.510 0.120 0.000 2.068 79 c HN 0.482 nan 8.230 nan 0.000 0.466 80 R N -0.250 120.460 120.500 0.351 0.000 2.073 80 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 80 R C 2.139 178.570 176.300 0.219 0.000 1.134 80 R CA 2.062 58.347 56.100 0.309 0.000 0.952 80 R CB -0.852 29.573 30.300 0.209 0.000 0.850 80 R HN 0.752 nan 8.270 nan 0.000 0.433 81 H N 1.253 120.386 119.070 0.106 0.000 2.319 81 H HA -0.112 4.444 4.556 -0.000 0.000 0.297 81 H C 1.659 176.970 175.328 -0.029 0.000 1.097 81 H CA 2.157 58.227 56.048 0.037 0.000 1.285 81 H CB -0.076 29.700 29.762 0.024 0.000 1.368 81 H HN 0.117 nan 8.280 nan 0.000 0.495 82 N N -0.624 118.021 118.700 -0.091 0.000 2.270 82 N HA -0.152 4.588 4.740 -0.000 0.000 0.181 82 N C 1.641 176.858 175.510 -0.489 0.000 1.016 82 N CA 1.128 53.948 53.050 -0.383 0.000 0.870 82 N CB -0.642 37.800 38.487 -0.074 0.000 0.979 82 N HN 0.484 nan 8.380 nan 0.000 0.431 83 Y N 2.051 122.218 120.300 -0.222 0.000 2.181 83 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 83 Y C 1.934 177.678 175.900 -0.261 0.000 1.146 83 Y CA 1.585 59.515 58.100 -0.283 0.000 1.164 83 Y CB -0.010 38.100 38.460 -0.584 0.000 0.982 83 Y HN 0.105 nan 8.280 nan 0.000 0.515 84 E N 0.002 120.149 120.200 -0.088 0.000 2.209 84 E HA -0.208 4.141 4.350 -0.000 0.000 0.196 84 E C 2.065 178.535 176.600 -0.216 0.000 0.993 84 E CA 1.559 57.892 56.400 -0.112 0.000 0.819 84 E CB -0.174 29.485 29.700 -0.068 0.000 0.745 84 E HN 0.585 nan 8.360 nan 0.000 0.477 85 I N -0.049 120.302 120.570 -0.364 0.000 2.235 85 I HA -0.180 3.990 4.170 -0.000 0.000 0.241 85 I C 1.765 177.833 176.117 -0.081 0.000 1.085 85 I CA 0.717 61.839 61.300 -0.298 0.000 1.378 85 I CB -0.216 37.473 38.000 -0.519 0.000 1.076 85 I HN 0.021 nan 8.210 nan 0.000 0.415 86 F N 1.135 120.981 119.950 -0.173 0.000 2.293 86 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 86 F C 2.160 177.631 175.800 -0.548 0.000 1.086 86 F CA 0.959 58.638 58.000 -0.535 0.000 1.375 86 F CB -1.110 37.572 39.000 -0.530 0.000 1.045 86 F HN 0.133 nan 8.300 nan 0.000 0.516 87 D N 0.184 120.367 120.400 -0.363 0.000 2.218 87 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 87 D C 1.699 177.941 176.300 -0.098 0.000 0.976 87 D CA 0.937 54.725 54.000 -0.354 0.000 0.853 87 D CB -0.251 40.333 40.800 -0.360 0.000 0.939 87 D HN 0.082 nan 8.370 nan 0.000 0.481 88 N N -0.755 117.974 118.700 0.049 0.000 2.396 88 N HA -0.068 4.671 4.740 -0.000 0.000 0.180 88 N C 1.082 176.759 175.510 0.278 0.000 1.028 88 N CA 0.862 54.003 53.050 0.153 0.000 0.893 88 N CB 0.051 38.632 38.487 0.155 0.000 0.967 88 N HN 0.464 nan 8.380 nan 0.000 0.440 89 F N -2.816 117.097 119.950 -0.061 0.000 2.665 89 F HA 0.383 4.909 4.527 -0.001 0.000 0.328 89 F C 1.474 177.223 175.800 -0.084 0.000 0.848 89 F CA -0.376 57.580 58.000 -0.073 0.000 1.071 89 F CB -0.279 38.665 39.000 -0.093 0.000 0.906 89 F HN -0.222 nan 8.300 nan 0.000 0.654 90 L N 0.629 121.501 121.223 -0.586 0.000 2.127 90 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 90 L C 2.386 179.211 176.870 -0.075 0.000 1.080 90 L CA 0.839 55.443 54.840 -0.393 0.000 0.768 90 L CB -0.561 41.194 42.059 -0.507 0.000 0.924 90 L HN 0.065 nan 8.230 nan 0.000 0.444 91 V N 0.776 120.610 119.914 -0.133 0.000 2.261 91 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 91 V C -0.294 175.829 176.094 0.048 0.000 1.047 91 V CA 1.998 64.273 62.300 -0.042 0.000 1.015 91 V CB -1.666 30.064 31.823 -0.154 0.000 0.642 91 V HN 0.413 nan 8.190 nan 0.000 0.446 92 P HA -0.034 nan 4.420 nan 0.000 0.249 92 P C 0.501 177.862 177.300 0.103 0.000 1.241 92 P CA 0.179 63.317 63.100 0.062 0.000 0.781 92 P CB -0.161 31.564 31.700 0.043 0.000 1.088 93 R N 1.551 122.136 120.500 0.142 0.000 2.537 93 R HA 0.165 4.505 4.340 -0.000 0.000 0.280 93 R C -0.266 176.224 176.300 0.317 0.000 1.058 93 R CA 0.026 56.227 56.100 0.168 0.000 1.057 93 R CB 0.380 30.711 30.300 0.051 0.000 0.973 93 R HN -0.081 nan 8.270 nan 0.000 0.438 94 R N 3.379 124.033 120.500 0.257 0.000 2.604 94 R HA 0.419 4.759 4.340 -0.000 0.000 0.281 94 R C -1.590 174.887 176.300 0.295 0.000 1.020 94 R CA -0.896 55.387 56.100 0.306 0.000 0.899 94 R CB 2.303 32.714 30.300 0.186 0.000 1.205 94 R HN 0.386 nan 8.270 nan 0.000 0.450 95 V N 2.257 122.407 119.914 0.394 0.000 2.569 95 V HA 0.270 4.390 4.120 -0.000 0.000 0.301 95 V C -0.006 176.277 176.094 0.315 0.000 1.044 95 V CA -0.912 61.568 62.300 0.301 0.000 0.874 95 V CB 2.231 34.231 31.823 0.296 0.000 1.002 95 V HN 0.608 nan 8.190 nan 0.000 0.424 96 E N 6.401 126.729 120.200 0.214 0.000 2.373 96 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 96 E C -2.252 174.415 176.600 0.113 0.000 1.032 96 E CA -1.351 55.147 56.400 0.163 0.000 0.889 96 E CB 1.161 30.932 29.700 0.118 0.000 0.984 96 E HN 0.459 nan 8.360 nan 0.000 0.425 97 P HA 0.088 nan 4.420 nan 0.000 0.276 97 P C -0.767 176.554 177.300 0.034 0.000 1.252 97 P CA -0.442 62.676 63.100 0.029 0.000 0.802 97 P CB 0.893 32.473 31.700 -0.201 0.000 1.035 98 T N 0.736 115.329 114.554 0.065 0.000 2.791 98 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 98 T C -0.124 174.604 174.700 0.046 0.000 0.999 98 T CA -0.383 61.750 62.100 0.055 0.000 0.952 98 T CB 0.555 69.466 68.868 0.073 0.000 0.938 98 T HN 0.076 nan 8.240 nan 0.000 0.444 99 V N 3.838 123.764 119.914 0.020 0.000 2.481 99 V HA 0.685 4.805 4.120 -0.000 0.000 0.286 99 V C 0.295 176.418 176.094 0.047 0.000 1.042 99 V CA -0.500 61.803 62.300 0.006 0.000 0.928 99 V CB 1.587 33.384 31.823 -0.042 0.000 0.986 99 V HN 0.954 nan 8.190 nan 0.000 0.462 100 T N 3.427 118.026 114.554 0.075 0.000 3.237 100 T HA 0.460 4.810 4.350 -0.000 0.000 0.319 100 T C -0.608 174.201 174.700 0.182 0.000 1.037 100 T CA -0.360 61.833 62.100 0.156 0.000 1.048 100 T CB 1.620 70.619 68.868 0.218 0.000 1.081 100 T HN 0.359 nan 8.240 nan 0.000 0.455 101 V N 4.103 124.134 119.914 0.195 0.000 2.834 101 V HA 0.890 5.009 4.120 -0.000 0.000 0.313 101 V C -0.993 175.258 176.094 0.262 0.000 1.060 101 V CA -0.798 61.578 62.300 0.126 0.000 0.989 101 V CB 1.192 33.112 31.823 0.162 0.000 1.041 101 V HN 0.987 nan 8.190 nan 0.000 0.459 102 Y N 1.701 121.959 120.300 -0.069 0.000 2.365 102 Y HA 0.531 5.080 4.550 -0.001 0.000 0.324 102 Y C -3.279 172.477 175.900 -0.240 0.000 1.330 102 Y CA -2.032 56.015 58.100 -0.089 0.000 1.271 102 Y CB 0.583 39.059 38.460 0.027 0.000 1.306 102 Y HN 0.471 nan 8.280 nan 0.000 0.451 103 P HA 0.327 nan 4.420 nan 0.000 0.274 103 P C -0.719 176.564 177.300 -0.027 0.000 1.260 103 P CA 0.084 63.040 63.100 -0.240 0.000 0.793 103 P CB 1.313 32.953 31.700 -0.101 0.000 1.048 104 T N -3.134 111.372 114.554 -0.080 0.000 2.933 104 T HA 0.708 5.057 4.350 -0.000 0.000 0.305 104 T C -0.434 174.253 174.700 -0.022 0.000 1.092 104 T CA -0.353 61.740 62.100 -0.011 0.000 1.008 104 T CB 1.300 70.145 68.868 -0.038 0.000 1.102 104 T HN 0.743 nan 8.240 nan 0.000 0.469 105 K N -1.005 119.399 120.400 0.007 0.000 4.040 105 K HA 0.414 4.734 4.320 -0.000 0.000 0.813 105 K C -0.158 176.451 176.600 0.016 0.000 2.125 105 K CA 0.127 56.416 56.287 0.003 0.000 1.653 105 K CB -2.372 30.119 32.500 -0.014 0.000 3.227 105 K HN 2.077 nan 8.250 nan 0.000 0.129 106 T N 1.468 116.032 114.554 0.017 0.000 2.814 106 T HA 0.819 5.168 4.350 -0.000 0.000 0.297 106 T C 1.298 176.011 174.700 0.021 0.000 0.956 106 T CA 2.275 64.388 62.100 0.022 0.000 1.123 106 T CB -0.249 68.630 68.868 0.018 0.000 0.902 106 T HN 2.630 nan 8.240 nan 0.000 0.528 107 Q N -0.095 119.723 119.800 0.029 0.000 1.254 107 Q HA 0.168 4.508 4.340 -0.000 0.000 0.302 107 Q C -1.062 174.955 176.000 0.028 0.000 0.983 107 Q CA 1.539 57.360 55.803 0.029 0.000 0.783 107 Q CB -2.622 26.129 28.738 0.021 0.000 3.906 107 Q HN 2.132 nan 8.270 nan 0.000 0.494 108 P HA 1.004 nan 4.420 nan 0.000 0.288 108 P C 1.074 178.379 177.300 0.008 0.000 1.267 108 P CA 1.612 64.723 63.100 0.018 0.000 0.815 108 P CB 0.636 32.347 31.700 0.017 0.000 0.989 109 L N 0.176 121.400 121.223 0.001 0.000 2.552 109 L HA 0.462 4.802 4.340 -0.000 0.000 0.227 109 L C 1.912 178.777 176.870 -0.009 0.000 1.146 109 L CA 2.484 57.317 54.840 -0.011 0.000 0.858 109 L CB -1.884 40.159 42.059 -0.026 0.000 0.969 109 L HN 1.139 nan 8.230 nan 0.000 0.451 110 E N -2.689 117.510 120.200 -0.002 0.000 3.065 110 E HA -0.081 4.269 4.350 -0.000 0.000 0.277 110 E C 0.883 177.479 176.600 -0.006 0.000 1.008 110 E CA 2.078 58.477 56.400 -0.002 0.000 0.864 110 E CB -2.666 27.032 29.700 -0.002 0.000 1.439 110 E HN 2.912 nan 8.360 nan 0.000 0.445 111 H N -5.883 113.181 119.070 -0.010 0.000 2.829 111 H HA 0.844 5.399 4.556 -0.000 0.000 0.261 111 H C 0.506 175.821 175.328 -0.023 0.000 1.464 111 H CA 1.113 57.152 56.048 -0.015 0.000 1.132 111 H CB -0.701 29.050 29.762 -0.020 0.000 1.800 111 H HN 1.939 nan 8.280 nan 0.000 0.548 112 H N -1.155 117.896 119.070 -0.032 0.000 3.038 112 H HA 0.537 5.093 4.556 -0.000 0.000 0.338 112 H C 0.705 175.989 175.328 -0.073 0.000 1.041 112 H CA 1.406 57.424 56.048 -0.049 0.000 1.394 112 H CB -0.824 28.902 29.762 -0.061 0.000 1.357 112 H HN 1.696 nan 8.280 nan 0.000 0.600 113 N N 1.351 119.992 118.700 -0.098 0.000 2.482 113 N HA 0.594 5.333 4.740 -0.000 0.000 0.279 113 N C -0.105 175.273 175.510 -0.220 0.000 1.182 113 N CA -0.387 52.585 53.050 -0.130 0.000 0.969 113 N CB 1.206 39.628 38.487 -0.109 0.000 1.201 113 N HN 0.840 nan 8.380 nan 0.000 0.523 114 L N 1.153 122.240 121.223 -0.228 0.000 2.275 114 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 114 L C -0.927 175.683 176.870 -0.433 0.000 1.046 114 L CA -0.717 53.944 54.840 -0.298 0.000 0.805 114 L CB 1.438 43.373 42.059 -0.206 0.000 1.193 114 L HN 0.554 nan 8.230 nan 0.000 0.426 115 L N 5.470 126.330 121.223 -0.605 0.000 2.280 115 L HA 0.393 4.733 4.340 -0.000 0.000 0.287 115 L C -0.385 176.169 176.870 -0.526 0.000 1.023 115 L CA -0.282 54.095 54.840 -0.772 0.000 0.819 115 L CB 1.664 43.006 42.059 -1.196 0.000 1.212 115 L HN 0.175 nan 8.230 nan 0.000 0.420 116 V N 4.034 123.663 119.914 -0.476 0.000 2.406 116 V HA 0.235 4.355 4.120 -0.000 0.000 0.272 116 V C 0.137 176.102 176.094 -0.214 0.000 1.043 116 V CA -0.603 61.444 62.300 -0.421 0.000 0.915 116 V CB 1.142 32.433 31.823 -0.886 0.000 0.988 116 V HN 0.876 nan 8.190 nan 0.000 0.466 117 c N 5.515 124.174 118.600 0.098 0.000 2.203 117 c HA 0.557 5.126 4.570 -0.000 0.000 0.325 117 c C 0.821 174.890 174.090 -0.035 0.000 1.156 117 c CA -0.305 56.026 56.329 0.004 0.000 1.597 117 c CB -0.314 42.085 42.510 -0.186 0.000 2.148 117 c HN 0.944 nan 8.230 nan 0.000 0.472 118 S N 4.676 120.366 115.700 -0.017 0.000 2.452 118 S HA 0.641 5.111 4.470 -0.000 0.000 0.284 118 S C -0.595 174.044 174.600 0.064 0.000 1.171 118 S CA -0.379 57.862 58.200 0.068 0.000 1.064 118 S CB 0.487 63.809 63.200 0.202 0.000 0.967 118 S HN 0.698 nan 8.310 nan 0.000 0.484 119 V N 5.862 125.823 119.914 0.078 0.000 2.349 119 V HA 0.556 4.676 4.120 -0.000 0.000 0.284 119 V C 0.044 176.286 176.094 0.247 0.000 1.014 119 V CA -0.615 61.731 62.300 0.077 0.000 0.826 119 V CB 0.936 32.727 31.823 -0.055 0.000 1.009 119 V HN 0.965 nan 8.190 nan 0.000 0.431 120 S N 1.951 117.792 115.700 0.234 0.000 2.671 120 S HA 0.727 5.196 4.470 -0.000 0.000 0.299 120 S C -0.305 174.452 174.600 0.263 0.000 1.116 120 S CA -0.523 57.826 58.200 0.248 0.000 0.912 120 S CB 1.777 65.062 63.200 0.142 0.000 1.130 120 S HN 0.823 nan 8.310 nan 0.000 0.501 121 D N -0.144 120.345 120.400 0.149 0.000 2.828 121 D HA -0.147 4.493 4.640 -0.000 0.000 0.241 121 D C -0.584 175.844 176.300 0.213 0.000 1.142 121 D CA 1.301 55.371 54.000 0.118 0.000 0.755 121 D CB -1.785 39.078 40.800 0.105 0.000 1.014 121 D HN 0.683 nan 8.370 nan 0.000 0.420 122 F N -0.764 119.256 119.950 0.117 0.000 2.629 122 F HA 0.812 5.338 4.527 -0.000 0.000 0.316 122 F C -1.321 174.694 175.800 0.358 0.000 1.081 122 F CA -1.382 56.672 58.000 0.091 0.000 0.954 122 F CB 1.436 40.279 39.000 -0.262 0.000 1.337 122 F HN -0.052 nan 8.300 nan 0.000 0.474 123 Y N 1.283 121.888 120.300 0.510 0.000 2.474 123 Y HA 0.518 5.068 4.550 -0.001 0.000 0.326 123 Y C -3.065 173.179 175.900 0.574 0.000 1.160 123 Y CA -2.059 56.366 58.100 0.542 0.000 1.056 123 Y CB 2.397 41.090 38.460 0.389 0.000 1.330 123 Y HN 0.433 nan 8.280 nan 0.000 0.447 124 P HA 0.222 nan 4.420 nan 0.000 0.288 124 P C 0.415 177.603 177.300 -0.187 0.000 1.291 124 P CA 0.740 63.502 63.100 -0.564 0.000 0.766 124 P CB 0.756 32.245 31.700 -0.352 0.000 1.242 125 G N -0.859 107.595 108.800 -0.577 0.000 2.511 125 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 125 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 125 G C 0.399 175.134 174.900 -0.275 0.000 1.133 125 G CA 0.114 44.645 45.100 -0.948 0.000 0.792 125 G HN 0.453 nan 8.290 nan 0.000 0.539 126 N N 0.669 119.272 118.700 -0.162 0.000 2.440 126 N HA 0.225 4.965 4.740 -0.000 0.000 0.265 126 N C -0.854 174.652 175.510 -0.006 0.000 1.239 126 N CA 0.645 53.639 53.050 -0.092 0.000 0.909 126 N CB 1.603 40.025 38.487 -0.108 0.000 1.066 126 N HN 0.267 nan 8.380 nan 0.000 0.474 127 I N 0.785 121.327 120.570 -0.047 0.000 2.882 127 I HA 0.168 4.338 4.170 -0.000 0.000 0.298 127 I C -1.407 174.653 176.117 -0.096 0.000 1.462 127 I CA -0.619 60.630 61.300 -0.086 0.000 1.000 127 I CB 2.199 40.007 38.000 -0.320 0.000 1.340 127 I HN 0.354 nan 8.210 nan 0.000 0.462 128 E N 5.539 125.682 120.200 -0.095 0.000 2.224 128 E HA 0.545 4.895 4.350 -0.000 0.000 0.265 128 E C -1.538 175.008 176.600 -0.090 0.000 0.878 128 E CA -0.737 55.620 56.400 -0.071 0.000 0.759 128 E CB 2.865 32.540 29.700 -0.042 0.000 1.164 128 E HN 0.241 nan 8.360 nan 0.000 0.414 129 V N 3.955 123.817 119.914 -0.087 0.000 2.380 129 V HA 0.375 4.495 4.120 -0.000 0.000 0.286 129 V C -0.373 175.668 176.094 -0.089 0.000 1.015 129 V CA -0.705 61.528 62.300 -0.112 0.000 0.834 129 V CB 1.096 32.843 31.823 -0.126 0.000 1.009 129 V HN 0.571 nan 8.190 nan 0.000 0.428 130 R N 3.126 123.581 120.500 -0.075 0.000 2.445 130 R HA 0.475 4.814 4.340 -0.000 0.000 0.308 130 R C -1.301 174.959 176.300 -0.067 0.000 0.961 130 R CA -0.489 55.566 56.100 -0.076 0.000 0.862 130 R CB 2.210 32.456 30.300 -0.090 0.000 1.144 130 R HN 0.593 nan 8.270 nan 0.000 0.447 131 W N 2.380 123.613 121.300 -0.112 0.000 2.375 131 W HA 0.417 5.077 4.660 -0.000 0.000 0.336 131 W C -0.453 175.969 176.519 -0.161 0.000 1.160 131 W CA -0.073 57.275 57.345 0.004 0.000 1.266 131 W CB 0.926 30.376 29.460 -0.017 0.000 1.195 131 W HN 0.367 nan 8.180 nan 0.000 0.599 132 F N 1.225 121.446 119.950 0.452 0.000 2.613 132 F HA 0.530 5.058 4.527 0.001 0.000 0.314 132 F C -0.328 175.658 175.800 0.309 0.000 1.075 132 F CA -1.449 56.714 58.000 0.271 0.000 0.945 132 F CB 2.142 41.234 39.000 0.155 0.000 1.310 132 F HN 0.081 nan 8.300 nan 0.000 0.467 133 R N 1.760 122.462 120.500 0.337 0.000 2.502 133 R HA 0.368 4.708 4.340 -0.000 0.000 0.298 133 R C -0.921 175.413 176.300 0.056 0.000 1.018 133 R CA -0.464 55.701 56.100 0.109 0.000 0.899 133 R CB 0.583 30.896 30.300 0.022 0.000 1.181 133 R HN 0.756 nan 8.270 nan 0.000 0.444 134 N N 3.200 121.896 118.700 -0.006 0.000 2.705 134 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 134 N C 0.537 176.077 175.510 0.050 0.000 1.008 134 N CA 1.635 54.683 53.050 -0.003 0.000 0.742 134 N CB -0.891 37.570 38.487 -0.043 0.000 0.906 134 N HN 1.125 nan 8.380 nan 0.000 0.541 135 G N -1.220 107.633 108.800 0.089 0.000 2.189 135 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.267 135 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.267 135 G C -0.017 175.017 174.900 0.224 0.000 0.975 135 G CA 1.100 46.254 45.100 0.090 0.000 0.644 135 G HN 0.591 nan 8.290 nan 0.000 0.537 136 K N 0.706 121.257 120.400 0.252 0.000 2.206 136 K HA 0.503 4.822 4.320 -0.000 0.000 0.264 136 K C -0.079 176.671 176.600 0.249 0.000 0.967 136 K CA -0.704 55.722 56.287 0.232 0.000 0.844 136 K CB 2.084 34.649 32.500 0.108 0.000 1.099 136 K HN 0.265 nan 8.250 nan 0.000 0.441 137 E N 3.484 123.725 120.200 0.068 0.000 2.265 137 E HA -0.044 4.306 4.350 -0.000 0.000 0.272 137 E C -0.602 175.887 176.600 -0.185 0.000 1.067 137 E CA -0.193 55.962 56.400 -0.408 0.000 0.900 137 E CB 0.564 29.911 29.700 -0.589 0.000 1.017 137 E HN 0.331 nan 8.360 nan 0.000 0.431 138 E N 4.630 124.757 120.200 -0.121 0.000 2.129 138 E HA 0.042 4.392 4.350 -0.000 0.000 0.283 138 E C -0.070 176.493 176.600 -0.061 0.000 1.080 138 E CA 0.098 56.476 56.400 -0.036 0.000 0.867 138 E CB 1.117 30.834 29.700 0.030 0.000 1.056 138 E HN 0.463 nan 8.360 nan 0.000 0.404 139 K N 1.056 121.422 120.400 -0.057 0.000 2.358 139 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 139 K C -0.107 176.473 176.600 -0.035 0.000 1.030 139 K CA 0.285 56.541 56.287 -0.050 0.000 1.097 139 K CB 0.801 33.270 32.500 -0.051 0.000 0.862 139 K HN 0.259 nan 8.250 nan 0.000 0.534 140 T N -0.987 113.546 114.554 -0.035 0.000 2.909 140 T HA 0.425 4.774 4.350 -0.000 0.000 0.299 140 T C 0.313 174.984 174.700 -0.049 0.000 1.073 140 T CA -0.130 61.949 62.100 -0.035 0.000 0.999 140 T CB 1.901 70.752 68.868 -0.028 0.000 1.098 140 T HN 0.236 nan 8.240 nan 0.000 0.477 141 G N 1.707 110.474 108.800 -0.054 0.000 2.144 141 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 141 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 141 G C -0.036 174.802 174.900 -0.104 0.000 0.988 141 G CA -0.629 44.424 45.100 -0.078 0.000 0.659 141 G HN 0.616 nan 8.290 nan 0.000 0.522 142 I N 1.421 121.947 120.570 -0.074 0.000 2.371 142 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 142 I C 0.524 176.612 176.117 -0.048 0.000 1.028 142 I CA -0.798 60.465 61.300 -0.062 0.000 1.345 142 I CB 1.219 39.212 38.000 -0.013 0.000 1.407 142 I HN -0.094 nan 8.210 nan 0.000 0.501 143 V N 5.660 125.540 119.914 -0.056 0.000 2.378 143 V HA 0.464 4.583 4.120 -0.000 0.000 0.288 143 V C 0.115 176.199 176.094 -0.017 0.000 1.016 143 V CA -0.354 61.922 62.300 -0.041 0.000 0.840 143 V CB 1.569 33.355 31.823 -0.061 0.000 0.994 143 V HN 0.857 nan 8.190 nan 0.000 0.431 144 S N 2.388 118.087 115.700 -0.001 0.000 2.599 144 S HA 0.516 4.986 4.470 -0.000 0.000 0.287 144 S C 1.065 175.676 174.600 0.018 0.000 1.105 144 S CA 0.231 58.441 58.200 0.017 0.000 0.899 144 S CB 2.215 65.432 63.200 0.028 0.000 1.100 144 S HN 0.945 nan 8.310 nan 0.000 0.482 145 T N 0.513 115.085 114.554 0.030 0.000 3.054 145 T HA 0.475 4.825 4.350 -0.000 0.000 0.259 145 T C 1.267 175.990 174.700 0.039 0.000 1.092 145 T CA 0.795 62.914 62.100 0.033 0.000 1.121 145 T CB -0.885 68.008 68.868 0.043 0.000 0.912 145 T HN 1.769 nan 8.240 nan 0.000 0.489 146 G N 1.288 110.115 108.800 0.045 0.000 2.725 146 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.220 146 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.220 146 G C -0.696 174.248 174.900 0.074 0.000 1.357 146 G CA -0.474 44.654 45.100 0.047 0.000 0.866 146 G HN 0.769 nan 8.290 nan 0.000 0.548 147 L N 0.084 121.353 121.223 0.076 0.000 2.418 147 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 147 L C 0.522 177.480 176.870 0.146 0.000 1.135 147 L CA -0.028 54.880 54.840 0.113 0.000 0.870 147 L CB 0.841 42.926 42.059 0.044 0.000 1.154 147 L HN 0.682 nan 8.230 nan 0.000 0.462 148 V N 6.559 126.574 119.914 0.168 0.000 2.370 148 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 148 V C 0.294 176.453 176.094 0.109 0.000 1.023 148 V CA -0.734 61.634 62.300 0.114 0.000 0.857 148 V CB 1.260 33.122 31.823 0.064 0.000 0.985 148 V HN 0.718 nan 8.190 nan 0.000 0.443 149 R N 3.845 124.352 120.500 0.011 0.000 2.234 149 R HA 0.286 4.625 4.340 -0.000 0.000 0.324 149 R C 0.603 176.763 176.300 -0.233 0.000 1.054 149 R CA -0.388 55.557 56.100 -0.258 0.000 0.912 149 R CB 0.560 30.702 30.300 -0.263 0.000 1.030 149 R HN 0.705 nan 8.270 nan 0.000 0.455 150 N N 2.741 121.269 118.700 -0.286 0.000 2.446 150 N HA 0.024 4.764 4.740 -0.000 0.000 0.179 150 N C 1.065 176.471 175.510 -0.172 0.000 1.054 150 N CA 1.000 53.943 53.050 -0.178 0.000 0.905 150 N CB 0.638 39.042 38.487 -0.139 0.000 0.973 150 N HN 0.916 nan 8.380 nan 0.000 0.448 151 G N 1.533 110.184 108.800 -0.249 0.000 2.217 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 151 G C 0.069 174.884 174.900 -0.143 0.000 0.990 151 G CA 0.485 45.460 45.100 -0.208 0.000 0.627 151 G HN 0.521 nan 8.290 nan 0.000 0.522 152 D N -1.405 118.941 120.400 -0.090 0.000 2.615 152 D HA 0.339 4.979 4.640 -0.000 0.000 0.236 152 D C 0.690 177.101 176.300 0.184 0.000 1.233 152 D CA -0.950 53.086 54.000 0.060 0.000 0.829 152 D CB -0.774 40.040 40.800 0.024 0.000 1.024 152 D HN 0.669 nan 8.370 nan 0.000 0.490 153 W N 0.225 121.392 121.300 -0.221 0.000 3.750 153 W HA -0.224 4.436 4.660 -0.000 0.000 0.329 153 W C -0.134 176.295 176.519 -0.150 0.000 1.247 153 W CA 0.798 57.988 57.345 -0.258 0.000 0.698 153 W CB -2.671 26.568 29.460 -0.369 0.000 2.324 153 W HN 0.322 nan 8.180 nan 0.000 1.357 154 T N -2.909 111.607 114.554 -0.063 0.000 2.909 154 T HA 0.813 5.163 4.350 -0.000 0.000 0.299 154 T C -0.509 173.995 174.700 -0.327 0.000 1.073 154 T CA -0.869 61.205 62.100 -0.042 0.000 0.999 154 T CB 2.216 71.081 68.868 -0.006 0.000 1.098 154 T HN -0.051 nan 8.240 nan 0.000 0.477 155 F N 0.719 120.381 119.950 -0.479 0.000 2.631 155 F HA 0.801 5.327 4.527 -0.001 0.000 0.350 155 F C 0.374 175.716 175.800 -0.765 0.000 1.080 155 F CA -0.748 56.850 58.000 -0.671 0.000 1.026 155 F CB 1.972 40.370 39.000 -1.003 0.000 1.347 155 F HN 0.922 nan 8.300 nan 0.000 0.501 156 Q N -0.921 118.769 119.800 -0.183 0.000 2.687 156 Q HA 0.695 5.035 4.340 -0.000 0.000 0.295 156 Q C -1.636 174.502 176.000 0.231 0.000 0.920 156 Q CA -1.116 54.743 55.803 0.093 0.000 0.766 156 Q CB 2.506 31.287 28.738 0.071 0.000 1.467 156 Q HN 0.630 nan 8.270 nan 0.000 0.415 157 T N 0.190 114.896 114.554 0.253 0.000 3.128 157 T HA 0.404 4.754 4.350 -0.000 0.000 0.363 157 T C -2.089 172.683 174.700 0.120 0.000 1.610 157 T CA -0.595 61.611 62.100 0.177 0.000 1.126 157 T CB 1.215 70.201 68.868 0.197 0.000 1.416 157 T HN 0.553 nan 8.240 nan 0.000 0.480 158 L N 4.444 125.716 121.223 0.082 0.000 2.316 158 L HA 0.628 4.967 4.340 -0.000 0.000 0.280 158 L C -0.625 176.275 176.870 0.050 0.000 1.006 158 L CA -0.990 53.881 54.840 0.052 0.000 0.836 158 L CB 1.834 43.915 42.059 0.037 0.000 1.221 158 L HN 0.478 nan 8.230 nan 0.000 0.418 159 V N 4.266 124.224 119.914 0.074 0.000 2.275 159 V HA 0.357 4.477 4.120 -0.000 0.000 0.272 159 V C 0.536 176.774 176.094 0.240 0.000 1.028 159 V CA -0.409 61.968 62.300 0.128 0.000 0.810 159 V CB 0.946 32.844 31.823 0.124 0.000 1.043 159 V HN 0.758 nan 8.190 nan 0.000 0.453 160 M N 4.143 123.780 119.600 0.062 0.000 2.163 160 M HA 0.580 5.060 4.480 -0.000 0.000 0.305 160 M C -0.637 175.501 176.300 -0.270 0.000 1.166 160 M CA -0.416 54.830 55.300 -0.090 0.000 1.132 160 M CB 1.084 33.602 32.600 -0.137 0.000 1.413 160 M HN 0.460 nan 8.290 nan 0.000 0.478 161 L N 1.161 122.067 121.223 -0.528 0.000 2.541 161 L HA 0.318 4.658 4.340 -0.000 0.000 0.266 161 L C -1.194 175.374 176.870 -0.503 0.000 0.966 161 L CA -0.100 54.349 54.840 -0.651 0.000 0.871 161 L CB 1.706 43.008 42.059 -1.262 0.000 1.232 161 L HN 0.624 nan 8.230 nan 0.000 0.408 162 E N 3.910 123.922 120.200 -0.314 0.000 2.238 162 E HA 0.438 4.788 4.350 -0.000 0.000 0.264 162 E C -0.504 175.967 176.600 -0.214 0.000 1.136 162 E CA 0.090 56.351 56.400 -0.231 0.000 0.929 162 E CB 0.189 29.801 29.700 -0.146 0.000 1.010 162 E HN 0.650 nan 8.360 nan 0.000 0.440 163 T N -1.707 112.702 114.554 -0.241 0.000 2.942 163 T HA 0.344 4.694 4.350 -0.000 0.000 0.327 163 T C -0.483 174.153 174.700 -0.107 0.000 1.360 163 T CA -1.006 61.011 62.100 -0.140 0.000 1.055 163 T CB 1.020 69.800 68.868 -0.147 0.000 1.261 163 T HN 0.086 nan 8.240 nan 0.000 0.485 164 V N 2.350 122.281 119.914 0.028 0.000 2.407 164 V HA 0.462 4.582 4.120 -0.000 0.000 0.278 164 V C -2.238 173.968 176.094 0.187 0.000 1.037 164 V CA -1.874 60.462 62.300 0.061 0.000 0.900 164 V CB 0.582 32.439 31.823 0.057 0.000 0.983 164 V HN 0.784 nan 8.190 nan 0.000 0.459 165 P HA 0.219 nan 4.420 nan 0.000 0.269 165 P C -0.521 176.936 177.300 0.261 0.000 1.215 165 P CA -0.105 63.221 63.100 0.377 0.000 0.780 165 P CB 0.333 32.268 31.700 0.391 0.000 0.898 166 Q N 1.247 121.198 119.800 0.251 0.000 3.761 166 Q HA 0.175 4.515 4.340 -0.000 0.000 0.206 166 Q C 0.319 176.361 176.000 0.071 0.000 0.900 166 Q CA -0.162 55.715 55.803 0.122 0.000 0.737 166 Q CB 0.935 29.724 28.738 0.086 0.000 1.454 166 Q HN 0.721 nan 8.270 nan 0.000 0.448 167 S N -0.138 115.591 115.700 0.049 0.000 4.105 167 S HA -0.377 4.093 4.470 -0.000 0.000 0.539 167 S C 1.523 176.117 174.600 -0.011 0.000 1.658 167 S CA 1.435 59.638 58.200 0.004 0.000 3.958 167 S CB -1.477 61.723 63.200 0.001 0.000 1.434 167 S HN 0.853 nan 8.310 nan 0.000 0.537 168 G N 2.447 111.237 108.800 -0.015 0.000 2.568 168 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.220 168 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.220 168 G C 0.426 175.313 174.900 -0.022 0.000 1.104 168 G CA 1.144 46.231 45.100 -0.021 0.000 0.738 168 G HN 1.053 nan 8.290 nan 0.000 0.574 169 E N -0.303 119.885 120.200 -0.020 0.000 2.418 169 E HA 0.315 4.665 4.350 -0.000 0.000 0.261 169 E C -0.763 175.808 176.600 -0.048 0.000 1.070 169 E CA -0.365 55.997 56.400 -0.063 0.000 0.931 169 E CB 0.762 30.411 29.700 -0.085 0.000 0.954 169 E HN -0.032 nan 8.360 nan 0.000 0.439 170 V N 3.469 123.313 119.914 -0.115 0.000 2.876 170 V HA 0.363 4.483 4.120 -0.000 0.000 0.312 170 V C -1.426 174.654 176.094 -0.024 0.000 1.085 170 V CA -0.790 61.528 62.300 0.030 0.000 0.945 170 V CB 1.526 33.389 31.823 0.065 0.000 1.017 170 V HN 0.601 nan 8.190 nan 0.000 0.428 171 Y N 0.667 121.190 120.300 0.371 0.000 2.391 171 Y HA 0.697 5.247 4.550 -0.001 0.000 0.341 171 Y C 0.325 176.564 175.900 0.565 0.000 0.965 171 Y CA -0.653 57.740 58.100 0.488 0.000 1.067 171 Y CB 2.494 41.233 38.460 0.465 0.000 1.199 171 Y HN 0.574 nan 8.280 nan 0.000 0.450 172 T N 1.948 116.887 114.554 0.641 0.000 2.841 172 T HA 0.370 4.720 4.350 -0.000 0.000 0.283 172 T C -1.190 173.523 174.700 0.022 0.000 1.000 172 T CA -0.575 61.692 62.100 0.280 0.000 0.977 172 T CB 1.396 70.327 68.868 0.105 0.000 0.979 172 T HN 0.746 nan 8.240 nan 0.000 0.446 173 c N 3.638 122.011 118.600 -0.377 0.000 2.322 173 c HA 0.635 5.205 4.570 -0.000 0.000 0.324 173 c C -0.107 173.834 174.090 -0.250 0.000 1.284 173 c CA -0.390 55.551 56.329 -0.646 0.000 1.606 173 c CB -0.015 41.870 42.510 -1.041 0.000 2.251 173 c HN 0.988 nan 8.230 nan 0.000 0.502 174 Q N 4.690 124.436 119.800 -0.090 0.000 2.333 174 Q HA 0.675 5.015 4.340 -0.000 0.000 0.265 174 Q C -1.577 174.386 176.000 -0.062 0.000 0.989 174 Q CA -0.407 55.379 55.803 -0.028 0.000 0.842 174 Q CB 1.497 30.304 28.738 0.115 0.000 1.262 174 Q HN 0.682 nan 8.270 nan 0.000 0.451 175 V N 4.229 124.089 119.914 -0.091 0.000 2.417 175 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 175 V C -0.728 175.322 176.094 -0.074 0.000 1.024 175 V CA -0.580 61.653 62.300 -0.111 0.000 0.861 175 V CB 1.660 33.390 31.823 -0.155 0.000 0.985 175 V HN 0.845 nan 8.190 nan 0.000 0.436 176 E N 3.633 123.793 120.200 -0.066 0.000 2.210 176 E HA 0.588 4.937 4.350 -0.000 0.000 0.266 176 E C -1.068 175.530 176.600 -0.005 0.000 0.883 176 E CA -0.612 55.770 56.400 -0.030 0.000 0.761 176 E CB 2.192 31.878 29.700 -0.023 0.000 1.156 176 E HN 0.764 nan 8.360 nan 0.000 0.412 177 H N 3.388 122.387 119.070 -0.118 0.000 3.085 177 H HA 0.149 4.704 4.556 -0.001 0.000 0.356 177 H C -2.260 173.032 175.328 -0.060 0.000 1.178 177 H CA -1.989 53.984 56.048 -0.125 0.000 1.214 177 H CB 2.391 32.041 29.762 -0.187 0.000 1.881 177 H HN 0.336 nan 8.280 nan 0.000 0.538 178 P HA -0.129 nan 4.420 nan 0.000 0.229 178 P C 0.892 178.082 177.300 -0.183 0.000 1.150 178 P CA 1.077 63.997 63.100 -0.300 0.000 0.765 178 P CB 0.174 31.689 31.700 -0.307 0.000 0.783 179 S N -1.876 113.746 115.700 -0.129 0.000 2.548 179 S HA 0.126 4.596 4.470 -0.000 0.000 0.215 179 S C 0.874 175.529 174.600 0.090 0.000 0.976 179 S CA -0.348 57.901 58.200 0.082 0.000 0.908 179 S CB -0.596 62.769 63.200 0.275 0.000 0.781 179 S HN 0.035 nan 8.310 nan 0.000 0.519 180 L N 1.266 122.530 121.223 0.069 0.000 2.387 180 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 180 L C 1.335 178.215 176.870 0.017 0.000 1.059 180 L CA -0.522 54.347 54.840 0.049 0.000 0.801 180 L CB 1.543 43.631 42.059 0.047 0.000 1.223 180 L HN 0.191 nan 8.230 nan 0.000 0.456 181 T N -3.316 111.246 114.554 0.013 0.000 3.056 181 T HA 0.179 4.529 4.350 -0.000 0.000 0.241 181 T C -0.184 174.516 174.700 -0.000 0.000 1.006 181 T CA -0.029 62.073 62.100 0.005 0.000 1.115 181 T CB 0.214 69.085 68.868 0.006 0.000 0.939 181 T HN 0.449 nan 8.240 nan 0.000 0.462 182 D N 1.529 121.929 120.400 -0.000 0.000 2.787 182 D HA 0.507 5.146 4.640 -0.000 0.000 0.246 182 D C -2.869 173.424 176.300 -0.012 0.000 1.150 182 D CA -1.558 52.438 54.000 -0.008 0.000 0.864 182 D CB 1.596 42.390 40.800 -0.010 0.000 1.481 182 D HN -0.074 nan 8.370 nan 0.000 0.509 183 P HA -0.102 nan 4.420 nan 0.000 0.262 183 P C -0.838 176.441 177.300 -0.036 0.000 1.151 183 P CA 0.302 63.386 63.100 -0.027 0.000 0.757 183 P CB 0.366 32.048 31.700 -0.030 0.000 0.754 184 V N 4.232 124.120 119.914 -0.044 0.000 2.383 184 V HA 0.313 4.432 4.120 -0.000 0.000 0.275 184 V C 0.575 176.628 176.094 -0.069 0.000 1.036 184 V CA -0.095 62.176 62.300 -0.049 0.000 0.889 184 V CB 1.163 32.957 31.823 -0.048 0.000 0.985 184 V HN 0.656 nan 8.190 nan 0.000 0.459 185 T N 2.325 116.839 114.554 -0.066 0.000 2.823 185 T HA 0.790 5.140 4.350 -0.000 0.000 0.279 185 T C -0.738 173.927 174.700 -0.058 0.000 0.998 185 T CA -0.786 61.264 62.100 -0.082 0.000 0.994 185 T CB 1.856 70.668 68.868 -0.094 0.000 0.960 185 T HN 0.274 nan 8.240 nan 0.000 0.448 186 V N 2.585 122.460 119.914 -0.065 0.000 2.488 186 V HA 0.354 4.473 4.120 -0.000 0.000 0.293 186 V C -0.271 175.848 176.094 0.042 0.000 1.027 186 V CA -0.819 61.473 62.300 -0.012 0.000 0.862 186 V CB 1.496 33.306 31.823 -0.022 0.000 1.008 186 V HN 0.957 nan 8.190 nan 0.000 0.428 187 E N 3.026 123.285 120.200 0.099 0.000 2.283 187 E HA 0.544 4.894 4.350 -0.000 0.000 0.271 187 E C -1.049 175.741 176.600 0.318 0.000 1.031 187 E CA -0.403 56.111 56.400 0.190 0.000 0.868 187 E CB 2.456 32.230 29.700 0.122 0.000 1.094 187 E HN 0.654 nan 8.360 nan 0.000 0.401 188 W N 0.000 121.422 121.300 0.203 0.000 2.388 188 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 188 W CA 0.000 57.476 57.345 0.218 0.000 1.226 188 W CB 0.000 29.605 29.460 0.242 0.000 1.126 188 W HN 0.000 nan 8.180 nan 0.000 0.535