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 1bx2_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQPK REcHFFNGTE RVRFLDRYFY NQEESVRFDS DVGEFRAVTE DATA SEQUENCE LGRPDAEYWN SQKDILEQAR AAVDTYcRHN YGVVESFTVQ RRVQPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF LNGQEEKAGM VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRARS E 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.694 174.700 -0.009 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 3 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 4 R N 1.343 121.844 120.500 0.003 0.000 2.715 4 R HA 0.240 4.580 4.340 0.000 0.000 0.266 4 R C -2.512 173.767 176.300 -0.034 0.000 0.981 4 R CA -0.843 55.262 56.100 0.009 0.000 1.105 4 R CB -1.071 29.251 30.300 0.037 0.000 0.953 4 R HN 0.294 nan 8.270 nan 0.000 0.432 5 P HA 0.243 nan 4.420 nan 0.000 0.276 5 P C -0.787 176.268 177.300 -0.408 0.000 1.252 5 P CA -0.477 62.488 63.100 -0.226 0.000 0.802 5 P CB 0.725 32.283 31.700 -0.235 0.000 1.035 6 R N 0.757 120.919 120.500 -0.564 0.000 2.732 6 R HA 0.640 4.980 4.340 0.000 0.000 0.278 6 R C -0.784 174.990 176.300 -0.877 0.000 0.976 6 R CA -0.522 55.266 56.100 -0.519 0.000 0.963 6 R CB 0.614 30.780 30.300 -0.223 0.000 1.150 6 R HN 0.434 nan 8.270 nan 0.000 0.478 7 F N 1.228 121.205 119.950 0.044 0.000 2.536 7 F HA 0.408 4.935 4.527 0.000 0.000 0.322 7 F C -0.357 175.483 175.800 0.067 0.000 1.144 7 F CA -0.932 57.100 58.000 0.054 0.000 0.924 7 F CB 1.565 40.668 39.000 0.172 0.000 1.181 7 F HN 0.143 nan 8.300 nan 0.000 0.438 8 L N 4.495 125.778 121.223 0.100 0.000 2.333 8 L HA 0.494 4.834 4.340 0.000 0.000 0.280 8 L C -1.462 175.598 176.870 0.317 0.000 1.004 8 L CA -0.632 54.298 54.840 0.151 0.000 0.820 8 L CB 1.525 43.602 42.059 0.029 0.000 1.247 8 L HN 0.776 nan 8.230 nan 0.000 0.416 9 W N 6.954 128.369 121.300 0.192 0.000 2.475 9 W HA 0.475 5.135 4.660 0.000 0.000 0.317 9 W C -1.289 175.365 176.519 0.226 0.000 1.046 9 W CA -0.692 56.816 57.345 0.271 0.000 1.215 9 W CB 1.602 31.229 29.460 0.277 0.000 1.335 9 W HN 0.567 nan 8.180 nan 0.000 0.471 10 Q N 8.007 127.609 119.800 -0.330 0.000 2.533 10 Q HA 0.279 4.619 4.340 0.000 0.000 0.251 10 Q C -2.476 173.278 176.000 -0.411 0.000 0.966 10 Q CA -1.875 53.769 55.803 -0.265 0.000 0.714 10 Q CB 2.485 31.204 28.738 -0.032 0.000 1.284 10 Q HN 0.116 nan 8.270 nan 0.000 0.478 11 P HA 0.262 nan 4.420 nan 0.000 0.293 11 P C -1.273 175.854 177.300 -0.288 0.000 1.300 11 P CA -0.366 62.430 63.100 -0.506 0.000 0.792 11 P CB 0.918 32.450 31.700 -0.279 0.000 0.925 12 K N 3.651 123.872 120.400 -0.299 0.000 2.463 12 K HA 0.448 4.768 4.320 0.000 0.000 0.255 12 K C -0.536 175.962 176.600 -0.169 0.000 0.942 12 K CA -0.792 55.426 56.287 -0.115 0.000 0.814 12 K CB 1.850 34.396 32.500 0.076 0.000 1.122 12 K HN 0.248 nan 8.250 nan 0.000 0.425 13 R N 2.337 122.790 120.500 -0.079 0.000 2.343 13 R HA 0.193 4.533 4.340 0.000 0.000 0.320 13 R C -0.642 175.696 176.300 0.063 0.000 0.956 13 R CA -0.491 55.579 56.100 -0.051 0.000 0.836 13 R CB 1.085 31.474 30.300 0.148 0.000 1.151 13 R HN 0.573 nan 8.270 nan 0.000 0.450 14 E N 1.871 122.049 120.200 -0.037 0.000 2.222 14 E HA 0.470 4.820 4.350 0.000 0.000 0.267 14 E C -0.858 175.749 176.600 0.011 0.000 0.884 14 E CA -0.926 55.452 56.400 -0.036 0.000 0.764 14 E CB 1.842 31.450 29.700 -0.153 0.000 1.169 14 E HN 0.337 nan 8.360 nan 0.000 0.413 15 c N 3.084 121.649 118.600 -0.059 0.000 2.281 15 c HA 0.336 4.906 4.570 0.000 0.000 0.323 15 c C -0.294 173.486 174.090 -0.517 0.000 1.270 15 c CA -0.593 55.641 56.329 -0.158 0.000 1.559 15 c CB -0.583 41.856 42.510 -0.117 0.000 2.239 15 c HN 0.676 nan 8.230 nan 0.000 0.488 16 H N 2.952 121.805 119.070 -0.361 0.000 2.541 16 H HA 0.375 4.931 4.556 0.000 0.000 0.316 16 H C -0.867 174.165 175.328 -0.493 0.000 1.043 16 H CA -0.047 55.798 56.048 -0.338 0.000 1.232 16 H CB 0.908 30.594 29.762 -0.126 0.000 1.406 16 H HN 0.502 nan 8.280 nan 0.000 0.469 17 F N 2.926 122.841 119.950 -0.058 0.000 2.421 17 F HA 0.373 4.900 4.527 0.000 0.000 0.337 17 F C -0.229 175.441 175.800 -0.217 0.000 1.105 17 F CA -0.774 57.226 58.000 -0.001 0.000 1.049 17 F CB 0.943 39.998 39.000 0.092 0.000 1.139 17 F HN 0.312 nan 8.300 nan 0.000 0.479 18 F N 1.113 121.198 119.950 0.225 0.000 2.540 18 F HA 0.380 4.907 4.527 0.000 0.000 0.317 18 F C 0.143 176.004 175.800 0.101 0.000 1.104 18 F CA -1.569 56.514 58.000 0.138 0.000 0.913 18 F CB 1.387 40.437 39.000 0.083 0.000 1.170 18 F HN 0.424 nan 8.300 nan 0.000 0.450 19 N N 1.537 120.385 118.700 0.246 0.000 2.721 19 N HA -0.183 4.557 4.740 0.000 0.000 0.249 19 N C 0.666 176.235 175.510 0.098 0.000 1.072 19 N CA 1.343 54.479 53.050 0.144 0.000 0.710 19 N CB -1.134 37.426 38.487 0.122 0.000 0.993 19 N HN 1.232 nan 8.380 nan 0.000 0.547 20 G N -1.204 107.654 108.800 0.096 0.000 3.675 20 G HA2 -0.344 3.616 3.960 0.000 0.000 0.275 20 G HA3 -0.344 3.616 3.960 0.000 0.000 0.275 20 G C 0.490 175.294 174.900 -0.160 0.000 1.648 20 G CA 1.221 46.312 45.100 -0.015 0.000 1.093 20 G HN 1.005 nan 8.290 nan 0.000 0.617 21 T N -1.593 112.879 114.554 -0.137 0.000 3.144 21 T HA 0.654 5.004 4.350 0.000 0.000 0.290 21 T C 1.589 176.309 174.700 0.032 0.000 0.966 21 T CA 1.518 63.565 62.100 -0.088 0.000 0.907 21 T CB 0.694 69.421 68.868 -0.235 0.000 1.152 21 T HN 1.464 nan 8.240 nan 0.000 0.532 22 E N 2.062 122.291 120.200 0.049 0.000 2.160 22 E HA -0.006 4.344 4.350 0.000 0.000 0.195 22 E C 1.195 177.840 176.600 0.076 0.000 0.991 22 E CA 0.866 57.299 56.400 0.054 0.000 0.810 22 E CB -0.107 29.626 29.700 0.056 0.000 0.742 22 E HN 0.564 nan 8.360 nan 0.000 0.466 23 R N -1.064 119.521 120.500 0.142 0.000 2.522 23 R HA 0.521 4.861 4.340 0.000 0.000 0.283 23 R C -1.893 174.572 176.300 0.275 0.000 1.074 23 R CA -0.318 55.865 56.100 0.137 0.000 0.925 23 R CB 2.176 32.496 30.300 0.034 0.000 1.205 23 R HN 0.184 nan 8.270 nan 0.000 0.436 24 V N 3.271 123.293 119.914 0.181 0.000 3.040 24 V HA 0.662 4.782 4.120 0.000 0.000 0.312 24 V C -0.646 175.540 176.094 0.154 0.000 1.115 24 V CA -0.985 61.409 62.300 0.157 0.000 0.998 24 V CB 2.362 34.212 31.823 0.044 0.000 1.042 24 V HN 0.713 nan 8.190 nan 0.000 0.433 25 R N 1.563 122.171 120.500 0.181 0.000 2.522 25 R HA 0.508 4.848 4.340 0.000 0.000 0.283 25 R C -2.238 174.242 176.300 0.300 0.000 1.074 25 R CA -0.453 55.773 56.100 0.210 0.000 0.925 25 R CB 1.666 32.075 30.300 0.182 0.000 1.205 25 R HN 0.603 nan 8.270 nan 0.000 0.436 26 F N 4.774 124.805 119.950 0.136 0.000 2.425 26 F HA 0.628 5.155 4.527 0.000 0.000 0.331 26 F C -1.479 174.438 175.800 0.196 0.000 1.085 26 F CA -1.031 57.069 58.000 0.166 0.000 1.028 26 F CB 1.260 40.357 39.000 0.161 0.000 1.177 26 F HN 0.408 nan 8.300 nan 0.000 0.487 27 L N 5.106 125.956 121.223 -0.621 0.000 2.491 27 L HA 0.292 4.632 4.340 0.000 0.000 0.267 27 L C -1.497 174.932 176.870 -0.735 0.000 0.971 27 L CA -0.414 54.148 54.840 -0.462 0.000 0.857 27 L CB 1.349 43.346 42.059 -0.102 0.000 1.226 27 L HN 0.532 nan 8.230 nan 0.000 0.408 28 D N 3.624 123.668 120.400 -0.593 0.000 2.428 28 D HA 0.392 5.032 4.640 0.000 0.000 0.221 28 D C -0.266 175.907 176.300 -0.212 0.000 1.123 28 D CA -0.165 53.589 54.000 -0.410 0.000 0.869 28 D CB 0.610 41.339 40.800 -0.119 0.000 1.032 28 D HN 0.285 nan 8.370 nan 0.000 0.506 29 R N 2.493 122.765 120.500 -0.380 0.000 2.604 29 R HA 0.537 4.877 4.340 0.000 0.000 0.287 29 R C -1.002 174.822 176.300 -0.793 0.000 0.970 29 R CA -0.603 55.243 56.100 -0.424 0.000 0.946 29 R CB 1.348 31.456 30.300 -0.320 0.000 1.127 29 R HN 0.360 nan 8.270 nan 0.000 0.473 30 Y N 2.108 122.120 120.300 -0.479 0.000 2.346 30 Y HA 0.411 4.961 4.550 0.000 0.000 0.332 30 Y C -0.991 174.519 175.900 -0.651 0.000 0.985 30 Y CA -0.610 57.197 58.100 -0.489 0.000 1.112 30 Y CB 1.267 39.670 38.460 -0.095 0.000 1.170 30 Y HN 0.412 nan 8.280 nan 0.000 0.447 31 F N 3.272 123.104 119.950 -0.196 0.000 2.449 31 F HA 0.322 4.849 4.527 0.000 0.000 0.342 31 F C -0.708 175.173 175.800 0.134 0.000 1.127 31 F CA -1.225 56.768 58.000 -0.012 0.000 0.975 31 F CB 0.992 39.957 39.000 -0.059 0.000 1.146 31 F HN 0.384 nan 8.300 nan 0.000 0.444 32 Y N 5.578 126.117 120.300 0.398 0.000 2.353 32 Y HA 0.343 4.893 4.550 0.000 0.000 0.340 32 Y C 0.721 176.811 175.900 0.316 0.000 0.972 32 Y CA -0.709 57.669 58.100 0.463 0.000 1.157 32 Y CB -0.012 38.719 38.460 0.452 0.000 1.157 32 Y HN 0.784 nan 8.280 nan 0.000 0.495 33 N N 2.945 121.453 118.700 -0.320 0.000 3.267 33 N HA -0.363 4.377 4.740 0.000 0.000 0.194 33 N C 0.341 175.814 175.510 -0.062 0.000 0.368 33 N CA 2.212 55.094 53.050 -0.280 0.000 2.017 33 N CB -0.823 37.420 38.487 -0.406 0.000 1.401 33 N HN 0.836 nan 8.380 nan 0.000 0.383 34 Q N 1.408 121.211 119.800 0.006 0.000 2.057 34 Q HA 0.334 4.674 4.340 0.000 0.000 0.216 34 Q C -0.806 175.283 176.000 0.148 0.000 0.788 34 Q CA 0.509 56.337 55.803 0.043 0.000 1.053 34 Q CB 0.979 29.714 28.738 -0.005 0.000 1.210 34 Q HN 0.534 nan 8.270 nan 0.000 0.455 35 E N 1.302 121.644 120.200 0.236 0.000 2.155 35 E HA 0.231 4.581 4.350 0.000 0.000 0.264 35 E C -1.056 175.752 176.600 0.346 0.000 0.886 35 E CA -0.590 55.971 56.400 0.270 0.000 0.752 35 E CB 1.408 31.249 29.700 0.234 0.000 1.133 35 E HN 0.309 nan 8.360 nan 0.000 0.414 36 E N 1.580 121.981 120.200 0.334 0.000 2.366 36 E HA 0.098 4.448 4.350 0.000 0.000 0.266 36 E C 0.848 177.484 176.600 0.060 0.000 1.015 36 E CA 0.649 57.054 56.400 0.008 0.000 0.906 36 E CB 0.644 30.273 29.700 -0.118 0.000 0.979 36 E HN 0.630 nan 8.360 nan 0.000 0.443 37 S N 3.352 119.102 115.700 0.082 0.000 2.468 37 S HA 0.110 4.580 4.470 0.000 0.000 0.226 37 S C 0.503 175.166 174.600 0.105 0.000 1.051 37 S CA 0.054 58.340 58.200 0.143 0.000 0.943 37 S CB 0.836 64.182 63.200 0.243 0.000 0.810 37 S HN 0.334 nan 8.310 nan 0.000 0.509 38 V N 1.724 121.722 119.914 0.141 0.000 3.147 38 V HA 0.751 4.871 4.120 0.000 0.000 0.299 38 V C -1.942 174.336 176.094 0.307 0.000 1.302 38 V CA -0.894 61.522 62.300 0.193 0.000 1.015 38 V CB 2.270 34.190 31.823 0.162 0.000 1.086 38 V HN 0.825 nan 8.190 nan 0.000 0.437 39 R N 3.968 124.656 120.500 0.314 0.000 2.692 39 R HA 0.515 4.855 4.340 0.000 0.000 0.269 39 R C -2.648 173.785 176.300 0.222 0.000 1.030 39 R CA -0.542 55.723 56.100 0.275 0.000 0.882 39 R CB 1.838 32.168 30.300 0.050 0.000 1.250 39 R HN 0.799 nan 8.270 nan 0.000 0.465 40 F N 2.012 121.903 119.950 -0.099 0.000 2.493 40 F HA 0.423 4.950 4.527 0.000 0.000 0.329 40 F C -1.268 174.383 175.800 -0.250 0.000 1.126 40 F CA -0.834 56.952 58.000 -0.356 0.000 0.937 40 F CB 1.790 40.310 39.000 -0.801 0.000 1.146 40 F HN 0.590 nan 8.300 nan 0.000 0.442 41 D N 3.332 123.305 120.400 -0.712 0.000 2.425 41 D HA 0.158 4.798 4.640 0.000 0.000 0.240 41 D C 0.919 176.897 176.300 -0.537 0.000 1.080 41 D CA 0.056 53.816 54.000 -0.401 0.000 0.836 41 D CB 1.965 42.607 40.800 -0.263 0.000 1.125 41 D HN 0.612 nan 8.370 nan 0.000 0.525 42 S N 2.831 118.505 115.700 -0.043 0.000 2.407 42 S HA -0.230 4.240 4.470 0.000 0.000 0.235 42 S C 1.086 175.669 174.600 -0.028 0.000 1.036 42 S CA 1.025 59.322 58.200 0.162 0.000 1.013 42 S CB -0.033 63.379 63.200 0.354 0.000 0.820 42 S HN 0.429 nan 8.310 nan 0.000 0.476 43 D N 0.267 120.622 120.400 -0.075 0.000 2.378 43 D HA 0.164 4.804 4.640 0.000 0.000 0.227 43 D C 1.321 177.547 176.300 -0.122 0.000 1.012 43 D CA 0.294 54.245 54.000 -0.082 0.000 0.905 43 D CB 0.430 41.181 40.800 -0.081 0.000 0.895 43 D HN 0.420 nan 8.370 nan 0.000 0.532 44 V N -1.583 118.204 119.914 -0.211 0.000 3.473 44 V HA 0.233 4.353 4.120 0.000 0.000 0.253 44 V C 1.745 177.704 176.094 -0.225 0.000 1.340 44 V CA 0.696 62.870 62.300 -0.210 0.000 1.103 44 V CB 1.011 32.688 31.823 -0.244 0.000 0.881 44 V HN 0.246 nan 8.190 nan 0.000 0.451 45 G N 1.646 110.239 108.800 -0.345 0.000 2.234 45 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 45 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 45 G C 0.182 174.989 174.900 -0.155 0.000 0.987 45 G CA 0.634 45.627 45.100 -0.177 0.000 0.625 45 G HN 0.746 nan 8.290 nan 0.000 0.532 46 E N -0.673 119.315 120.200 -0.352 0.000 2.412 46 E HA 0.646 4.996 4.350 0.000 0.000 0.279 46 E C -0.772 175.763 176.600 -0.108 0.000 0.984 46 E CA -1.376 54.992 56.400 -0.053 0.000 0.788 46 E CB 0.773 30.542 29.700 0.115 0.000 1.277 46 E HN 0.057 nan 8.360 nan 0.000 0.455 47 F N 1.050 121.121 119.950 0.202 0.000 2.506 47 F HA 0.322 4.849 4.527 0.000 0.000 0.351 47 F C 1.000 176.854 175.800 0.091 0.000 1.136 47 F CA 0.187 58.316 58.000 0.215 0.000 1.298 47 F CB 0.577 39.780 39.000 0.339 0.000 1.145 47 F HN 0.184 nan 8.300 nan 0.000 0.593 48 R N 1.078 121.737 120.500 0.264 0.000 2.698 48 R HA 0.666 5.006 4.340 0.000 0.000 0.275 48 R C -1.249 175.130 176.300 0.131 0.000 1.001 48 R CA -1.234 54.948 56.100 0.137 0.000 0.896 48 R CB 1.914 32.245 30.300 0.053 0.000 1.218 48 R HN 0.647 nan 8.270 nan 0.000 0.462 49 A N 1.740 124.607 122.820 0.077 0.000 2.289 49 A HA 0.393 4.713 4.320 0.000 0.000 0.298 49 A C 1.229 178.841 177.584 0.047 0.000 1.208 49 A CA -0.617 51.452 52.037 0.053 0.000 0.845 49 A CB 0.494 19.504 19.000 0.016 0.000 1.125 49 A HN 0.569 nan 8.150 nan 0.000 0.517 50 V N 1.282 121.227 119.914 0.052 0.000 2.446 50 V HA 0.079 4.199 4.120 0.000 0.000 0.244 50 V C 1.121 177.243 176.094 0.047 0.000 1.039 50 V CA 1.675 64.002 62.300 0.045 0.000 1.045 50 V CB -1.558 30.290 31.823 0.042 0.000 0.681 50 V HN 0.956 nan 8.190 nan 0.000 0.459 51 T N -3.467 111.119 114.554 0.054 0.000 2.932 51 T HA 0.671 5.021 4.350 0.000 0.000 0.289 51 T C 0.969 175.689 174.700 0.034 0.000 1.039 51 T CA 0.247 62.380 62.100 0.054 0.000 1.024 51 T CB 1.899 70.817 68.868 0.083 0.000 1.090 51 T HN 0.509 nan 8.240 nan 0.000 0.496 52 E N 0.790 121.005 120.200 0.025 0.000 2.273 52 E HA -0.049 4.301 4.350 0.000 0.000 0.198 52 E C 1.870 178.462 176.600 -0.013 0.000 1.002 52 E CA 1.256 57.658 56.400 0.004 0.000 0.828 52 E CB -0.763 28.939 29.700 0.003 0.000 0.747 52 E HN 0.723 nan 8.360 nan 0.000 0.491 53 L N -0.409 120.815 121.223 0.001 0.000 2.131 53 L HA -0.023 4.317 4.340 0.000 0.000 0.210 53 L C 2.645 179.481 176.870 -0.056 0.000 1.092 53 L CA 1.586 56.411 54.840 -0.026 0.000 0.759 53 L CB -0.427 41.639 42.059 0.012 0.000 0.903 53 L HN 0.502 nan 8.230 nan 0.000 0.435 54 G N -1.481 107.301 108.800 -0.030 0.000 2.777 54 G HA2 -0.141 3.819 3.960 0.000 0.000 0.211 54 G HA3 -0.141 3.819 3.960 0.000 0.000 0.211 54 G C 1.545 176.372 174.900 -0.121 0.000 1.149 54 G CA -0.095 44.961 45.100 -0.073 0.000 0.785 54 G HN 0.220 nan 8.290 nan 0.000 0.536 55 R N 0.886 121.337 120.500 -0.081 0.000 2.133 55 R HA -0.160 4.180 4.340 0.000 0.000 0.245 55 R C -0.107 176.116 176.300 -0.128 0.000 1.137 55 R CA 2.381 58.433 56.100 -0.080 0.000 0.947 55 R CB -0.806 29.460 30.300 -0.056 0.000 0.865 55 R HN 0.306 nan 8.270 nan 0.000 0.437 56 P HA -0.166 nan 4.420 nan 0.000 0.215 56 P C 0.221 177.360 177.300 -0.268 0.000 1.157 56 P CA 1.694 64.684 63.100 -0.185 0.000 0.874 56 P CB -0.109 31.480 31.700 -0.186 0.000 0.790 57 D N -0.232 119.890 120.400 -0.463 0.000 2.091 57 D HA -0.085 4.555 4.640 0.000 0.000 0.199 57 D C 2.037 177.834 176.300 -0.838 0.000 0.980 57 D CA 1.368 54.794 54.000 -0.957 0.000 0.831 57 D CB -0.985 38.862 40.800 -1.588 0.000 0.987 57 D HN 0.071 nan 8.370 nan 0.000 0.460 58 A N 1.259 123.794 122.820 -0.475 0.000 1.958 58 A HA -0.260 4.061 4.320 0.000 0.000 0.221 58 A C 2.379 179.919 177.584 -0.074 0.000 1.178 58 A CA 3.037 54.976 52.037 -0.164 0.000 0.642 58 A CB -1.078 17.926 19.000 0.007 0.000 0.816 58 A HN 0.404 nan 8.150 nan 0.000 0.453 59 E N -1.548 118.600 120.200 -0.087 0.000 2.112 59 E HA -0.132 4.218 4.350 0.000 0.000 0.190 59 E C 1.949 178.577 176.600 0.045 0.000 0.979 59 E CA 1.208 57.603 56.400 -0.008 0.000 0.814 59 E CB -0.809 28.877 29.700 -0.023 0.000 0.762 59 E HN 0.794 nan 8.360 nan 0.000 0.460 60 Y N 0.209 120.393 120.300 -0.193 0.000 2.092 60 Y HA -0.112 4.439 4.550 0.000 0.000 0.282 60 Y C 2.138 178.024 175.900 -0.024 0.000 1.126 60 Y CA 1.514 59.525 58.100 -0.149 0.000 1.111 60 Y CB -0.895 37.407 38.460 -0.263 0.000 0.987 60 Y HN 0.331 nan 8.280 nan 0.000 0.489 61 W N 1.330 122.378 121.300 -0.420 0.000 2.331 61 W HA -0.224 4.436 4.660 0.000 0.000 0.291 61 W C 2.116 178.470 176.519 -0.274 0.000 1.214 61 W CA 1.406 58.372 57.345 -0.632 0.000 1.228 61 W CB -1.452 27.366 29.460 -1.070 0.000 1.135 61 W HN 0.230 nan 8.180 nan 0.000 0.537 62 N N -0.159 118.611 118.700 0.116 0.000 2.331 62 N HA -0.132 4.608 4.740 0.000 0.000 0.180 62 N C 1.981 177.589 175.510 0.163 0.000 1.019 62 N CA 1.696 54.873 53.050 0.210 0.000 0.881 62 N CB -0.585 38.028 38.487 0.210 0.000 0.972 62 N HN 0.177 nan 8.380 nan 0.000 0.435 63 S N 0.192 115.986 115.700 0.156 0.000 2.406 63 S HA -0.044 4.426 4.470 0.000 0.000 0.228 63 S C 0.746 175.429 174.600 0.137 0.000 1.020 63 S CA 0.465 58.755 58.200 0.151 0.000 0.965 63 S CB -0.098 63.216 63.200 0.190 0.000 0.798 63 S HN 0.166 nan 8.310 nan 0.000 0.488 64 Q N 1.571 121.450 119.800 0.131 0.000 2.423 64 Q HA 0.314 4.654 4.340 0.000 0.000 0.235 64 Q C 0.877 176.918 176.000 0.070 0.000 1.100 64 Q CA 0.220 56.077 55.803 0.091 0.000 0.908 64 Q CB 0.820 29.587 28.738 0.049 0.000 1.312 64 Q HN 0.661 nan 8.270 nan 0.000 0.497 65 K N 2.765 123.209 120.400 0.072 0.000 2.589 65 K HA -0.176 4.144 4.320 0.000 0.000 0.195 65 K C 0.996 177.623 176.600 0.045 0.000 1.040 65 K CA 1.816 58.144 56.287 0.068 0.000 0.950 65 K CB -0.673 31.863 32.500 0.060 0.000 0.781 65 K HN 0.759 nan 8.250 nan 0.000 0.486 66 D N -1.511 118.904 120.400 0.026 0.000 2.301 66 D HA 0.014 4.654 4.640 0.000 0.000 0.206 66 D C 1.538 177.824 176.300 -0.023 0.000 0.979 66 D CA 0.351 54.351 54.000 0.000 0.000 0.874 66 D CB 0.027 40.823 40.800 -0.007 0.000 0.968 66 D HN 0.432 nan 8.370 nan 0.000 0.510 67 I N -0.182 120.371 120.570 -0.027 0.000 2.480 67 I HA -0.056 4.114 4.170 0.000 0.000 0.251 67 I C 1.807 177.938 176.117 0.023 0.000 1.124 67 I CA 0.201 61.467 61.300 -0.058 0.000 1.444 67 I CB -0.033 37.874 38.000 -0.155 0.000 1.098 67 I HN 0.025 nan 8.210 nan 0.000 0.428 68 L N 1.338 122.626 121.223 0.108 0.000 2.042 68 L HA -0.239 4.101 4.340 0.000 0.000 0.210 68 L C 2.960 179.854 176.870 0.040 0.000 1.076 68 L CA 2.568 57.502 54.840 0.158 0.000 0.749 68 L CB -1.253 40.922 42.059 0.194 0.000 0.893 68 L HN 0.380 nan 8.230 nan 0.000 0.432 69 E N -1.160 119.050 120.200 0.016 0.000 2.031 69 E HA -0.285 4.065 4.350 0.000 0.000 0.193 69 E C 2.124 178.682 176.600 -0.070 0.000 0.994 69 E CA 1.465 57.857 56.400 -0.012 0.000 0.800 69 E CB -0.837 28.858 29.700 -0.009 0.000 0.752 69 E HN 0.616 nan 8.360 nan 0.000 0.447 70 Q N -0.660 119.083 119.800 -0.095 0.000 2.077 70 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 70 Q C 2.524 178.378 176.000 -0.244 0.000 0.989 70 Q CA 1.996 57.709 55.803 -0.150 0.000 0.853 70 Q CB -0.351 28.299 28.738 -0.147 0.000 0.907 70 Q HN 0.590 nan 8.270 nan 0.000 0.418 71 A N 0.799 123.433 122.820 -0.310 0.000 1.898 71 A HA -0.139 4.181 4.320 0.000 0.000 0.216 71 A C 2.011 179.293 177.584 -0.502 0.000 1.181 71 A CA 1.071 52.743 52.037 -0.607 0.000 0.620 71 A CB -0.338 17.983 19.000 -1.131 0.000 0.819 71 A HN 0.294 nan 8.150 nan 0.000 0.442 72 R N -0.586 119.792 120.500 -0.203 0.000 2.148 72 R HA 0.030 4.370 4.340 0.000 0.000 0.223 72 R C 2.147 178.441 176.300 -0.010 0.000 1.088 72 R CA 1.065 57.190 56.100 0.042 0.000 0.985 72 R CB -0.314 30.055 30.300 0.114 0.000 0.880 72 R HN 0.490 nan 8.270 nan 0.000 0.451 73 A N 1.049 123.820 122.820 -0.081 0.000 2.132 73 A HA 0.185 4.505 4.320 0.000 0.000 0.213 73 A C 2.262 179.773 177.584 -0.122 0.000 1.154 73 A CA 0.801 52.795 52.037 -0.072 0.000 0.753 73 A CB -0.128 18.835 19.000 -0.063 0.000 0.826 73 A HN 0.286 nan 8.150 nan 0.000 0.469 74 A N -0.208 122.456 122.820 -0.261 0.000 1.997 74 A HA -0.134 4.186 4.320 0.000 0.000 0.221 74 A C 2.099 179.535 177.584 -0.247 0.000 1.172 74 A CA 1.861 53.652 52.037 -0.410 0.000 0.645 74 A CB -0.930 17.434 19.000 -1.061 0.000 0.813 74 A HN 0.418 nan 8.150 nan 0.000 0.454 75 V N 0.007 119.832 119.914 -0.149 0.000 2.568 75 V HA -0.243 3.877 4.120 0.000 0.000 0.253 75 V C 1.904 178.022 176.094 0.040 0.000 1.072 75 V CA 2.403 64.700 62.300 -0.006 0.000 1.084 75 V CB -0.481 31.378 31.823 0.060 0.000 0.676 75 V HN 0.598 nan 8.190 nan 0.000 0.469 76 D N -1.075 119.339 120.400 0.023 0.000 2.735 76 D HA -0.040 4.600 4.640 0.000 0.000 0.267 76 D C 2.218 178.555 176.300 0.061 0.000 1.081 76 D CA 1.600 55.629 54.000 0.048 0.000 0.980 76 D CB -0.520 40.296 40.800 0.028 0.000 1.129 76 D HN 0.534 nan 8.370 nan 0.000 0.459 77 T N -1.492 113.075 114.554 0.023 0.000 3.025 77 T HA -0.186 4.164 4.350 0.000 0.000 0.270 77 T C 1.610 176.365 174.700 0.091 0.000 1.126 77 T CA 0.988 63.095 62.100 0.012 0.000 1.105 77 T CB -0.095 68.752 68.868 -0.034 0.000 0.884 77 T HN 0.156 nan 8.240 nan 0.000 0.522 78 Y N -0.803 119.468 120.300 -0.048 0.000 2.972 78 Y HA 0.288 4.838 4.550 0.000 0.000 0.229 78 Y C 2.537 178.498 175.900 0.101 0.000 0.980 78 Y CA -0.366 57.727 58.100 -0.012 0.000 1.475 78 Y CB -0.197 38.151 38.460 -0.188 0.000 1.459 78 Y HN 0.200 nan 8.280 nan 0.000 0.460 79 c N 2.282 120.914 118.600 0.054 0.000 2.440 79 c HA -0.170 4.400 4.570 0.000 0.000 0.282 79 c C 2.663 176.932 174.090 0.299 0.000 1.223 79 c CA 1.781 58.179 56.329 0.114 0.000 1.744 79 c CB -1.237 41.346 42.510 0.121 0.000 2.061 79 c HN 0.534 nan 8.230 nan 0.000 0.456 80 R N -0.299 120.365 120.500 0.272 0.000 2.105 80 R HA -0.175 4.165 4.340 0.000 0.000 0.239 80 R C 2.047 178.447 176.300 0.166 0.000 1.135 80 R CA 1.949 58.183 56.100 0.224 0.000 0.967 80 R CB -0.824 29.558 30.300 0.136 0.000 0.861 80 R HN 0.741 nan 8.270 nan 0.000 0.442 81 H N 1.594 120.701 119.070 0.061 0.000 2.253 81 H HA -0.086 4.470 4.556 0.000 0.000 0.296 81 H C 1.772 177.116 175.328 0.026 0.000 1.074 81 H CA 2.053 58.122 56.048 0.034 0.000 1.263 81 H CB -0.274 29.500 29.762 0.021 0.000 1.363 81 H HN 0.064 nan 8.280 nan 0.000 0.489 82 N N -0.309 118.309 118.700 -0.138 0.000 2.094 82 N HA -0.217 4.523 4.740 0.000 0.000 0.191 82 N C 1.843 177.259 175.510 -0.156 0.000 1.023 82 N CA 1.459 54.378 53.050 -0.219 0.000 0.857 82 N CB -0.863 37.513 38.487 -0.186 0.000 1.013 82 N HN 0.477 nan 8.380 nan 0.000 0.426 83 Y N 1.272 121.438 120.300 -0.224 0.000 2.256 83 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 83 Y C 2.267 177.987 175.900 -0.300 0.000 1.155 83 Y CA 1.650 59.523 58.100 -0.378 0.000 1.203 83 Y CB -0.639 37.433 38.460 -0.645 0.000 0.980 83 Y HN 0.035 nan 8.280 nan 0.000 0.530 84 G N -1.085 107.750 108.800 0.058 0.000 2.421 84 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 84 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 84 G C 1.609 176.453 174.900 -0.093 0.000 1.143 84 G CA 1.007 46.118 45.100 0.017 0.000 0.784 84 G HN 0.338 nan 8.290 nan 0.000 0.541 85 V N 0.804 120.607 119.914 -0.184 0.000 2.626 85 V HA -0.102 4.018 4.120 0.000 0.000 0.252 85 V C 2.763 178.820 176.094 -0.061 0.000 1.067 85 V CA 1.777 63.992 62.300 -0.142 0.000 1.081 85 V CB 0.217 31.906 31.823 -0.223 0.000 0.686 85 V HN 0.429 nan 8.190 nan 0.000 0.468 86 V N -1.443 118.311 119.914 -0.266 0.000 3.455 86 V HA 0.135 4.255 4.120 0.000 0.000 0.250 86 V C 2.149 177.780 176.094 -0.771 0.000 1.230 86 V CA 1.072 62.981 62.300 -0.651 0.000 1.105 86 V CB 0.133 31.515 31.823 -0.734 0.000 0.850 86 V HN 0.569 nan 8.190 nan 0.000 0.461 87 E N 2.985 122.842 120.200 -0.572 0.000 2.208 87 E HA -0.343 4.007 4.350 0.000 0.000 0.202 87 E C 2.011 178.427 176.600 -0.306 0.000 1.014 87 E CA 2.659 58.741 56.400 -0.531 0.000 0.819 87 E CB -0.486 28.959 29.700 -0.425 0.000 0.735 87 E HN 0.871 nan 8.360 nan 0.000 0.469 88 S N 0.684 116.288 115.700 -0.160 0.000 2.368 88 S HA -0.187 4.283 4.470 0.000 0.000 0.225 88 S C 1.691 176.310 174.600 0.030 0.000 1.030 88 S CA 1.285 59.477 58.200 -0.012 0.000 0.999 88 S CB -0.762 62.488 63.200 0.084 0.000 0.844 88 S HN 0.574 nan 8.310 nan 0.000 0.459 89 F N 1.936 121.782 119.950 -0.174 0.000 2.664 89 F HA 0.510 5.037 4.527 0.000 0.000 0.303 89 F C 1.515 177.146 175.800 -0.282 0.000 1.092 89 F CA -0.037 57.826 58.000 -0.228 0.000 1.305 89 F CB -0.698 38.133 39.000 -0.281 0.000 1.054 89 F HN 0.353 nan 8.300 nan 0.000 0.565 90 T N -3.373 110.917 114.554 -0.439 0.000 3.361 90 T HA 0.117 4.467 4.350 0.000 0.000 0.241 90 T C 1.563 176.246 174.700 -0.028 0.000 0.998 90 T CA 0.924 62.870 62.100 -0.256 0.000 1.215 90 T CB -0.803 67.861 68.868 -0.340 0.000 1.196 90 T HN -0.052 nan 8.240 nan 0.000 0.376 91 V N 2.594 122.406 119.914 -0.170 0.000 2.407 91 V HA -0.092 4.028 4.120 0.000 0.000 0.248 91 V C 2.609 178.700 176.094 -0.005 0.000 1.055 91 V CA 1.703 63.945 62.300 -0.097 0.000 1.049 91 V CB -0.806 30.868 31.823 -0.250 0.000 0.662 91 V HN 0.533 nan 8.190 nan 0.000 0.455 92 Q N -0.244 119.538 119.800 -0.030 0.000 2.360 92 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 92 Q C 1.238 177.277 176.000 0.064 0.000 0.915 92 Q CA -0.125 55.687 55.803 0.015 0.000 0.943 92 Q CB -0.090 28.644 28.738 -0.006 0.000 1.064 92 Q HN 0.623 nan 8.270 nan 0.000 0.511 93 R N 1.356 121.915 120.500 0.099 0.000 2.570 93 R HA 0.135 4.475 4.340 0.000 0.000 0.277 93 R C -0.657 175.809 176.300 0.278 0.000 1.039 93 R CA 0.396 56.574 56.100 0.130 0.000 1.065 93 R CB 0.430 30.734 30.300 0.007 0.000 0.964 93 R HN -0.126 nan 8.270 nan 0.000 0.428 94 R N 3.102 123.735 120.500 0.220 0.000 2.512 94 R HA 0.343 4.683 4.340 0.000 0.000 0.291 94 R C -1.717 174.738 176.300 0.258 0.000 1.097 94 R CA -0.582 55.682 56.100 0.273 0.000 0.940 94 R CB 2.279 32.679 30.300 0.167 0.000 1.198 94 R HN 0.374 nan 8.270 nan 0.000 0.429 95 V N 3.265 123.397 119.914 0.363 0.000 2.531 95 V HA 0.324 4.444 4.120 0.000 0.000 0.301 95 V C -0.109 176.152 176.094 0.277 0.000 1.034 95 V CA -0.985 61.480 62.300 0.275 0.000 0.865 95 V CB 1.819 33.799 31.823 0.261 0.000 0.995 95 V HN 0.692 nan 8.190 nan 0.000 0.424 96 Q N 4.706 124.620 119.800 0.189 0.000 2.364 96 Q HA 0.239 4.579 4.340 0.000 0.000 0.267 96 Q C -2.290 173.775 176.000 0.108 0.000 0.999 96 Q CA -1.274 54.613 55.803 0.141 0.000 0.886 96 Q CB 1.016 29.816 28.738 0.103 0.000 1.243 96 Q HN 0.481 nan 8.270 nan 0.000 0.415 97 P HA 0.097 nan 4.420 nan 0.000 0.274 97 P C -0.973 176.366 177.300 0.065 0.000 1.237 97 P CA -0.291 62.849 63.100 0.067 0.000 0.793 97 P CB 0.637 32.240 31.700 -0.161 0.000 0.977 98 K N 2.038 122.497 120.400 0.097 0.000 2.507 98 K HA 0.347 4.667 4.320 0.000 0.000 0.253 98 K C -1.420 175.220 176.600 0.067 0.000 0.969 98 K CA -0.628 55.702 56.287 0.072 0.000 0.908 98 K CB 0.844 33.391 32.500 0.079 0.000 1.127 98 K HN 0.185 nan 8.250 nan 0.000 0.437 99 V N 3.294 123.231 119.914 0.038 0.000 2.481 99 V HA 0.506 4.626 4.120 0.000 0.000 0.286 99 V C -0.073 176.054 176.094 0.055 0.000 1.042 99 V CA -0.400 61.916 62.300 0.027 0.000 0.928 99 V CB 1.758 33.567 31.823 -0.024 0.000 0.986 99 V HN 0.778 nan 8.190 nan 0.000 0.462 100 T N 3.383 117.986 114.554 0.081 0.000 2.971 100 T HA 0.576 4.926 4.350 0.000 0.000 0.304 100 T C -0.822 173.974 174.700 0.159 0.000 1.038 100 T CA -0.491 61.696 62.100 0.145 0.000 1.007 100 T CB 1.797 70.785 68.868 0.200 0.000 1.055 100 T HN 0.315 nan 8.240 nan 0.000 0.451 101 V N 4.309 124.330 119.914 0.178 0.000 2.495 101 V HA 0.806 4.926 4.120 0.000 0.000 0.298 101 V C -1.146 175.066 176.094 0.196 0.000 1.031 101 V CA -0.853 61.522 62.300 0.126 0.000 0.871 101 V CB 0.905 32.824 31.823 0.161 0.000 0.988 101 V HN 0.969 nan 8.190 nan 0.000 0.432 102 Y N 3.908 124.188 120.300 -0.033 0.000 2.592 102 Y HA 0.823 5.373 4.550 0.000 0.000 0.334 102 Y C -3.255 172.461 175.900 -0.308 0.000 1.136 102 Y CA -2.953 55.059 58.100 -0.146 0.000 1.042 102 Y CB 1.851 40.292 38.460 -0.031 0.000 1.325 102 Y HN 0.415 nan 8.280 nan 0.000 0.457 103 P HA 0.274 nan 4.420 nan 0.000 0.296 103 P C -0.693 176.588 177.300 -0.031 0.000 1.306 103 P CA -0.379 62.499 63.100 -0.369 0.000 0.818 103 P CB 1.756 33.153 31.700 -0.506 0.000 0.969 104 S N 2.586 118.252 115.700 -0.057 0.000 2.565 104 S HA 0.350 4.820 4.470 0.000 0.000 0.274 104 S C -0.210 174.387 174.600 -0.005 0.000 1.309 104 S CA -0.603 57.628 58.200 0.051 0.000 1.043 104 S CB 0.100 63.315 63.200 0.026 0.000 0.939 104 S HN 0.432 nan 8.310 nan 0.000 0.504 105 K N 0.576 120.985 120.400 0.016 0.000 6.490 105 K HA -0.108 4.212 4.320 0.000 0.000 0.811 105 K C -0.727 175.876 176.600 0.004 0.000 2.112 105 K CA 0.845 57.130 56.287 -0.003 0.000 1.664 105 K CB -1.502 30.985 32.500 -0.022 0.000 2.161 105 K HN 1.072 nan 8.250 nan 0.000 0.289 106 T N 1.795 116.360 114.554 0.017 0.000 3.016 106 T HA 0.421 4.771 4.350 0.000 0.000 0.335 106 T C 0.176 174.887 174.700 0.018 0.000 1.176 106 T CA -0.760 61.365 62.100 0.042 0.000 0.987 106 T CB 0.677 69.575 68.868 0.049 0.000 1.073 106 T HN 0.458 nan 8.240 nan 0.000 0.547 107 Q N 2.183 121.992 119.800 0.015 0.000 2.962 107 Q HA 0.825 5.165 4.340 0.000 0.000 0.282 107 Q C -2.691 173.314 176.000 0.008 0.000 1.058 107 Q CA -2.336 53.452 55.803 -0.024 0.000 0.854 107 Q CB -0.341 28.343 28.738 -0.090 0.000 1.441 107 Q HN 0.402 nan 8.270 nan 0.000 0.497 108 P HA 0.239 nan 4.420 nan 0.000 0.278 108 P C -0.775 176.582 177.300 0.095 0.000 1.238 108 P CA -0.356 62.758 63.100 0.024 0.000 0.794 108 P CB 0.412 32.113 31.700 0.001 0.000 0.955 109 L N 1.417 122.707 121.223 0.112 0.000 2.456 109 L HA 0.048 4.388 4.340 0.000 0.000 0.266 109 L C 2.030 179.004 176.870 0.173 0.000 1.258 109 L CA 1.857 56.779 54.840 0.136 0.000 0.823 109 L CB -0.021 42.098 42.059 0.100 0.000 1.100 109 L HN 0.794 nan 8.230 nan 0.000 0.531 110 Q N -0.850 119.028 119.800 0.130 0.000 2.385 110 Q HA -0.232 4.108 4.340 0.000 0.000 0.215 110 Q C -0.752 175.212 176.000 -0.059 0.000 0.671 110 Q CA 0.964 56.798 55.803 0.052 0.000 1.335 110 Q CB -0.997 27.751 28.738 0.017 0.000 1.425 110 Q HN 0.652 nan 8.270 nan 0.000 0.781 111 H N -0.483 118.586 119.070 -0.001 0.000 2.679 111 H HA 0.236 4.792 4.556 0.000 0.000 0.367 111 H C -0.074 175.222 175.328 -0.053 0.000 1.162 111 H CA -0.498 55.517 56.048 -0.056 0.000 1.181 111 H CB 1.054 30.741 29.762 -0.125 0.000 1.693 111 H HN 0.258 nan 8.280 nan 0.000 0.538 112 H N 0.862 119.983 119.070 0.086 0.000 3.001 112 H HA 0.105 4.661 4.556 0.000 0.000 0.334 112 H C -0.660 174.670 175.328 0.003 0.000 1.034 112 H CA 0.271 56.331 56.048 0.021 0.000 1.420 112 H CB 0.277 30.040 29.762 0.001 0.000 1.405 112 H HN 0.552 nan 8.280 nan 0.000 0.593 113 N N 1.876 120.654 118.700 0.130 0.000 2.902 113 N HA 0.489 5.229 4.740 0.000 0.000 0.268 113 N C -1.893 173.566 175.510 -0.084 0.000 1.450 113 N CA -0.982 52.075 53.050 0.011 0.000 0.819 113 N CB 1.392 39.825 38.487 -0.090 0.000 1.540 113 N HN 0.394 nan 8.380 nan 0.000 0.545 114 L N 2.348 123.471 121.223 -0.167 0.000 2.404 114 L HA 0.510 4.850 4.340 0.000 0.000 0.272 114 L C -1.484 175.160 176.870 -0.376 0.000 0.980 114 L CA -0.409 54.287 54.840 -0.241 0.000 0.836 114 L CB 1.316 43.286 42.059 -0.148 0.000 1.238 114 L HN 0.453 nan 8.230 nan 0.000 0.408 115 L N 5.234 126.130 121.223 -0.545 0.000 2.261 115 L HA 0.504 4.844 4.340 0.000 0.000 0.289 115 L C -0.433 176.162 176.870 -0.457 0.000 1.059 115 L CA -0.053 54.381 54.840 -0.676 0.000 0.816 115 L CB 1.456 42.908 42.059 -1.012 0.000 1.191 115 L HN 0.281 nan 8.230 nan 0.000 0.431 116 V N 2.761 122.410 119.914 -0.442 0.000 2.439 116 V HA 0.278 4.398 4.120 0.000 0.000 0.282 116 V C -0.131 175.849 176.094 -0.190 0.000 1.039 116 V CA -0.658 61.424 62.300 -0.362 0.000 0.913 116 V CB 1.515 32.904 31.823 -0.724 0.000 0.983 116 V HN 0.850 nan 8.190 nan 0.000 0.460 117 c N 5.534 124.191 118.600 0.094 0.000 2.291 117 c HA 0.677 5.247 4.570 0.000 0.000 0.322 117 c C 0.552 174.639 174.090 -0.004 0.000 1.205 117 c CA -0.457 55.878 56.329 0.010 0.000 1.495 117 c CB -0.080 42.335 42.510 -0.159 0.000 2.127 117 c HN 1.010 nan 8.230 nan 0.000 0.452 118 S N 5.593 121.309 115.700 0.026 0.000 2.442 118 S HA 0.758 5.228 4.470 0.000 0.000 0.297 118 S C -0.791 173.862 174.600 0.089 0.000 1.131 118 S CA -0.442 57.813 58.200 0.092 0.000 1.092 118 S CB 1.149 64.460 63.200 0.185 0.000 0.998 118 S HN 0.732 nan 8.310 nan 0.000 0.478 119 V N 4.513 124.495 119.914 0.114 0.000 2.384 119 V HA 0.695 4.815 4.120 0.000 0.000 0.287 119 V C -0.047 176.221 176.094 0.290 0.000 1.020 119 V CA -0.589 61.801 62.300 0.150 0.000 0.850 119 V CB 1.000 32.865 31.823 0.070 0.000 0.987 119 V HN 1.066 nan 8.190 nan 0.000 0.436 120 S N 1.975 117.824 115.700 0.249 0.000 2.599 120 S HA 0.814 5.284 4.470 0.000 0.000 0.287 120 S C 0.627 175.333 174.600 0.176 0.000 1.105 120 S CA -0.210 58.103 58.200 0.189 0.000 0.899 120 S CB 1.819 65.082 63.200 0.105 0.000 1.100 120 S HN 2.052 nan 8.310 nan 0.000 0.482 121 G N 0.660 109.486 108.800 0.043 0.000 2.179 121 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 121 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 121 G C -0.235 174.734 174.900 0.115 0.000 1.010 121 G CA 0.589 45.715 45.100 0.044 0.000 0.736 121 G HN 1.341 nan 8.290 nan 0.000 0.513 122 F N -1.641 118.359 119.950 0.083 0.000 2.411 122 F HA 0.896 5.423 4.527 0.000 0.000 0.324 122 F C -0.168 175.815 175.800 0.305 0.000 1.086 122 F CA -2.515 55.509 58.000 0.040 0.000 1.028 122 F CB 1.128 39.925 39.000 -0.337 0.000 1.284 122 F HN 0.188 nan 8.300 nan 0.000 0.501 123 Y N 0.962 121.549 120.300 0.478 0.000 2.465 123 Y HA 0.427 4.977 4.550 0.000 0.000 0.323 123 Y C -2.999 173.226 175.900 0.543 0.000 1.191 123 Y CA -2.324 56.084 58.100 0.514 0.000 1.082 123 Y CB 1.978 40.681 38.460 0.405 0.000 1.334 123 Y HN 0.450 nan 8.280 nan 0.000 0.449 124 P HA 0.250 nan 4.420 nan 0.000 0.286 124 P C 0.564 177.647 177.300 -0.362 0.000 1.293 124 P CA 0.420 63.124 63.100 -0.658 0.000 0.770 124 P CB 0.807 32.256 31.700 -0.418 0.000 1.206 125 G N -0.938 107.331 108.800 -0.884 0.000 2.509 125 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 125 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 125 G C 0.629 175.325 174.900 -0.339 0.000 1.124 125 G CA 0.535 44.994 45.100 -1.069 0.000 0.776 125 G HN 0.645 nan 8.290 nan 0.000 0.547 126 S N -0.153 115.415 115.700 -0.220 0.000 2.516 126 S HA 0.510 4.980 4.470 0.000 0.000 0.282 126 S C -0.334 174.227 174.600 -0.064 0.000 1.286 126 S CA -0.479 57.639 58.200 -0.135 0.000 1.066 126 S CB 0.473 63.588 63.200 -0.141 0.000 0.884 126 S HN 0.283 nan 8.310 nan 0.000 0.491 127 I N 1.930 122.447 120.570 -0.088 0.000 2.882 127 I HA 0.470 4.640 4.170 0.000 0.000 0.298 127 I C -1.866 174.182 176.117 -0.115 0.000 1.462 127 I CA -0.562 60.662 61.300 -0.126 0.000 1.000 127 I CB 2.265 40.041 38.000 -0.374 0.000 1.340 127 I HN 0.697 nan 8.210 nan 0.000 0.462 128 E N 4.138 124.271 120.200 -0.112 0.000 2.241 128 E HA 0.580 4.930 4.350 0.000 0.000 0.263 128 E C -1.792 174.752 176.600 -0.094 0.000 0.882 128 E CA -0.368 55.983 56.400 -0.081 0.000 0.769 128 E CB 2.127 31.796 29.700 -0.052 0.000 1.185 128 E HN 0.290 nan 8.360 nan 0.000 0.415 129 V N 5.090 124.951 119.914 -0.089 0.000 2.459 129 V HA 0.649 4.769 4.120 0.000 0.000 0.295 129 V C -0.069 175.969 176.094 -0.095 0.000 1.029 129 V CA -0.711 61.519 62.300 -0.117 0.000 0.874 129 V CB 1.658 33.406 31.823 -0.126 0.000 0.985 129 V HN 0.597 nan 8.190 nan 0.000 0.438 130 R N 2.443 122.867 120.500 -0.127 0.000 2.837 130 R HA 0.566 4.906 4.340 0.000 0.000 0.271 130 R C -1.901 174.281 176.300 -0.197 0.000 0.993 130 R CA -0.709 55.318 56.100 -0.123 0.000 0.931 130 R CB 2.555 32.797 30.300 -0.097 0.000 1.206 130 R HN 0.619 nan 8.270 nan 0.000 0.474 131 W N 1.172 122.327 121.300 -0.242 0.000 2.736 131 W HA 0.514 5.174 4.660 0.000 0.000 0.335 131 W C -0.962 175.326 176.519 -0.384 0.000 1.059 131 W CA -0.354 56.915 57.345 -0.127 0.000 1.226 131 W CB 1.467 30.902 29.460 -0.042 0.000 1.416 131 W HN 0.326 nan 8.180 nan 0.000 0.505 132 F N 3.580 123.760 119.950 0.384 0.000 2.551 132 F HA 0.532 5.059 4.527 0.000 0.000 0.316 132 F C -0.621 175.285 175.800 0.177 0.000 1.089 132 F CA -1.183 56.942 58.000 0.209 0.000 0.915 132 F CB 1.540 40.608 39.000 0.114 0.000 1.186 132 F HN -0.049 nan 8.300 nan 0.000 0.456 133 L N 4.354 125.687 121.223 0.183 0.000 2.342 133 L HA 0.559 4.899 4.340 0.000 0.000 0.276 133 L C -0.268 176.575 176.870 -0.046 0.000 0.997 133 L CA -0.454 54.325 54.840 -0.101 0.000 0.838 133 L CB 0.763 42.681 42.059 -0.235 0.000 1.224 133 L HN 0.639 nan 8.230 nan 0.000 0.416 134 N N 4.281 122.946 118.700 -0.058 0.000 2.740 134 N HA -0.195 4.545 4.740 0.000 0.000 0.248 134 N C 0.973 176.501 175.510 0.031 0.000 1.062 134 N CA 1.405 54.441 53.050 -0.024 0.000 0.704 134 N CB -1.221 37.236 38.487 -0.050 0.000 0.968 134 N HN 1.337 nan 8.380 nan 0.000 0.547 135 G N -1.308 107.540 108.800 0.079 0.000 2.179 135 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 135 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 135 G C -0.057 174.965 174.900 0.204 0.000 0.977 135 G CA 0.731 45.879 45.100 0.080 0.000 0.641 135 G HN 0.543 nan 8.290 nan 0.000 0.533 136 Q N 0.180 120.122 119.800 0.237 0.000 2.316 136 Q HA 0.533 4.873 4.340 0.000 0.000 0.264 136 Q C -0.052 176.082 176.000 0.224 0.000 0.987 136 Q CA -0.565 55.373 55.803 0.225 0.000 0.852 136 Q CB 1.595 30.391 28.738 0.097 0.000 1.287 136 Q HN 0.444 nan 8.270 nan 0.000 0.448 137 E N 2.426 122.688 120.200 0.103 0.000 2.384 137 E HA -0.030 4.320 4.350 0.000 0.000 0.266 137 E C -0.740 175.753 176.600 -0.178 0.000 1.012 137 E CA 0.029 56.201 56.400 -0.381 0.000 0.901 137 E CB 0.702 30.142 29.700 -0.433 0.000 0.967 137 E HN 0.398 nan 8.360 nan 0.000 0.435 138 E N 4.114 124.210 120.200 -0.174 0.000 2.200 138 E HA 0.101 4.451 4.350 0.000 0.000 0.283 138 E C -0.131 176.429 176.600 -0.067 0.000 1.015 138 E CA -0.230 56.133 56.400 -0.062 0.000 0.819 138 E CB 1.510 31.209 29.700 -0.002 0.000 1.081 138 E HN 0.468 nan 8.360 nan 0.000 0.397 139 K N 0.767 121.138 120.400 -0.048 0.000 2.358 139 K HA 0.248 4.568 4.320 0.000 0.000 0.200 139 K C 0.004 176.587 176.600 -0.028 0.000 1.030 139 K CA -0.060 56.203 56.287 -0.040 0.000 1.097 139 K CB 1.082 33.561 32.500 -0.036 0.000 0.862 139 K HN 0.398 nan 8.250 nan 0.000 0.534 140 A N -0.626 122.176 122.820 -0.031 0.000 2.469 140 A HA 0.651 4.971 4.320 0.000 0.000 0.299 140 A C 0.348 177.903 177.584 -0.049 0.000 1.098 140 A CA -0.093 51.924 52.037 -0.033 0.000 0.737 140 A CB 1.268 20.250 19.000 -0.030 0.000 1.312 140 A HN 0.193 nan 8.150 nan 0.000 0.414 141 G N -0.302 108.465 108.800 -0.055 0.000 2.132 141 G HA2 -0.144 3.816 3.960 0.000 0.000 0.228 141 G HA3 -0.144 3.816 3.960 0.000 0.000 0.228 141 G C -0.048 174.790 174.900 -0.103 0.000 1.000 141 G CA 0.466 45.517 45.100 -0.082 0.000 0.693 141 G HN 0.740 nan 8.290 nan 0.000 0.515 142 M N 0.658 120.221 119.600 -0.063 0.000 2.149 142 M HA 0.522 5.002 4.480 0.000 0.000 0.342 142 M C -0.248 176.039 176.300 -0.021 0.000 1.068 142 M CA -0.663 54.613 55.300 -0.040 0.000 0.991 142 M CB 2.198 34.816 32.600 0.030 0.000 1.596 142 M HN -0.090 nan 8.290 nan 0.000 0.439 143 V N 2.271 122.169 119.914 -0.026 0.000 2.357 143 V HA 0.376 4.497 4.120 0.000 0.000 0.284 143 V C -0.071 176.031 176.094 0.013 0.000 1.018 143 V CA -0.406 61.885 62.300 -0.015 0.000 0.841 143 V CB 1.577 33.378 31.823 -0.035 0.000 0.991 143 V HN 0.930 nan 8.190 nan 0.000 0.437 144 S N 2.803 118.516 115.700 0.023 0.000 2.578 144 S HA 0.424 4.894 4.470 0.000 0.000 0.301 144 S C 1.178 175.797 174.600 0.031 0.000 1.091 144 S CA 0.215 58.437 58.200 0.038 0.000 1.032 144 S CB 1.913 65.139 63.200 0.043 0.000 1.064 144 S HN 0.968 nan 8.310 nan 0.000 0.508 145 T N 0.818 115.397 114.554 0.042 0.000 3.065 145 T HA 0.460 4.810 4.350 0.000 0.000 0.252 145 T C 1.124 175.851 174.700 0.045 0.000 1.099 145 T CA 0.809 62.932 62.100 0.040 0.000 1.063 145 T CB -0.983 67.913 68.868 0.047 0.000 0.948 145 T HN 1.769 nan 8.240 nan 0.000 0.506 146 G N 1.177 110.009 108.800 0.052 0.000 2.828 146 G HA2 -0.035 3.925 3.960 0.000 0.000 0.463 146 G HA3 -0.035 3.925 3.960 0.000 0.000 0.463 146 G C -0.855 174.097 174.900 0.088 0.000 1.394 146 G CA -0.514 44.620 45.100 0.057 0.000 0.862 146 G HN 0.570 nan 8.290 nan 0.000 0.540 147 L N 0.160 121.441 121.223 0.098 0.000 2.410 147 L HA 0.615 4.955 4.340 0.000 0.000 0.273 147 L C 0.614 177.579 176.870 0.158 0.000 1.144 147 L CA 0.089 55.023 54.840 0.157 0.000 0.863 147 L CB 0.563 42.703 42.059 0.134 0.000 1.140 147 L HN 0.435 nan 8.230 nan 0.000 0.463 148 I N 4.381 125.047 120.570 0.160 0.000 2.382 148 I HA 0.273 4.443 4.170 0.000 0.000 0.286 148 I C -0.083 176.027 176.117 -0.013 0.000 1.002 148 I CA -0.463 60.876 61.300 0.065 0.000 1.135 148 I CB 1.455 39.470 38.000 0.025 0.000 1.288 148 I HN 0.527 nan 8.210 nan 0.000 0.448 149 Q N 5.177 124.906 119.800 -0.118 0.000 2.337 149 Q HA 0.209 4.549 4.340 0.000 0.000 0.255 149 Q C 0.509 176.318 176.000 -0.317 0.000 0.997 149 Q CA -0.320 55.228 55.803 -0.424 0.000 0.925 149 Q CB 0.723 29.223 28.738 -0.396 0.000 1.212 149 Q HN 0.522 nan 8.270 nan 0.000 0.436 150 N N 2.590 121.088 118.700 -0.337 0.000 2.550 150 N HA -0.017 4.723 4.740 0.000 0.000 0.186 150 N C 0.925 176.320 175.510 -0.192 0.000 1.110 150 N CA 0.899 53.824 53.050 -0.209 0.000 0.912 150 N CB 0.370 38.758 38.487 -0.165 0.000 0.968 150 N HN 0.902 nan 8.380 nan 0.000 0.448 151 G N 1.557 110.198 108.800 -0.266 0.000 2.184 151 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 151 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 151 G C -0.034 174.767 174.900 -0.165 0.000 0.975 151 G CA 0.635 45.602 45.100 -0.222 0.000 0.642 151 G HN 0.557 nan 8.290 nan 0.000 0.536 152 D N -2.337 117.985 120.400 -0.129 0.000 2.720 152 D HA 0.314 4.954 4.640 0.000 0.000 0.285 152 D C 0.562 176.954 176.300 0.154 0.000 1.359 152 D CA -1.052 52.965 54.000 0.029 0.000 0.818 152 D CB -0.844 39.968 40.800 0.020 0.000 1.108 152 D HN 0.655 nan 8.370 nan 0.000 0.474 153 W N 0.349 121.559 121.300 -0.150 0.000 3.653 153 W HA -0.215 4.445 4.660 0.000 0.000 0.339 153 W C -0.137 176.350 176.519 -0.054 0.000 1.296 153 W CA 0.890 58.142 57.345 -0.156 0.000 0.693 153 W CB -2.495 26.822 29.460 -0.238 0.000 2.388 153 W HN 0.367 nan 8.180 nan 0.000 1.300 154 T N -3.441 111.111 114.554 -0.003 0.000 2.868 154 T HA 0.812 5.162 4.350 0.000 0.000 0.306 154 T C -0.634 173.874 174.700 -0.321 0.000 1.224 154 T CA -1.006 61.115 62.100 0.035 0.000 1.012 154 T CB 2.273 71.147 68.868 0.011 0.000 1.221 154 T HN -0.052 nan 8.240 nan 0.000 0.499 155 F N 0.626 120.296 119.950 -0.466 0.000 2.639 155 F HA 0.805 5.332 4.527 0.000 0.000 0.339 155 F C 0.204 175.483 175.800 -0.869 0.000 1.071 155 F CA -0.700 56.893 58.000 -0.679 0.000 0.994 155 F CB 2.146 40.618 39.000 -0.879 0.000 1.341 155 F HN 0.971 nan 8.300 nan 0.000 0.498 156 Q N -0.541 119.083 119.800 -0.292 0.000 2.575 156 Q HA 0.728 5.068 4.340 0.000 0.000 0.290 156 Q C -1.678 174.419 176.000 0.162 0.000 0.963 156 Q CA -0.934 54.839 55.803 -0.051 0.000 0.783 156 Q CB 2.634 31.367 28.738 -0.009 0.000 1.467 156 Q HN 0.659 nan 8.270 nan 0.000 0.402 157 T N 0.368 115.072 114.554 0.251 0.000 2.830 157 T HA 0.604 4.954 4.350 0.000 0.000 0.322 157 T C -2.200 172.585 174.700 0.142 0.000 1.501 157 T CA -0.454 61.765 62.100 0.198 0.000 1.036 157 T CB 1.451 70.464 68.868 0.242 0.000 1.379 157 T HN 0.505 nan 8.240 nan 0.000 0.493 158 L N 2.582 123.865 121.223 0.100 0.000 2.408 158 L HA 0.836 5.176 4.340 0.000 0.000 0.268 158 L C -0.923 175.993 176.870 0.076 0.000 0.986 158 L CA -0.693 54.194 54.840 0.079 0.000 0.820 158 L CB 2.350 44.449 42.059 0.067 0.000 1.303 158 L HN 0.478 nan 8.230 nan 0.000 0.411 159 V N 3.440 123.415 119.914 0.101 0.000 2.525 159 V HA 0.576 4.696 4.120 0.000 0.000 0.299 159 V C -0.247 176.004 176.094 0.261 0.000 1.034 159 V CA -0.528 61.870 62.300 0.164 0.000 0.863 159 V CB 1.792 33.726 31.823 0.186 0.000 0.999 159 V HN 0.706 nan 8.190 nan 0.000 0.423 160 M N 5.237 124.903 119.600 0.111 0.000 2.578 160 M HA 0.712 5.192 4.480 0.000 0.000 0.321 160 M C -1.118 175.049 176.300 -0.221 0.000 1.182 160 M CA -0.843 54.428 55.300 -0.049 0.000 0.965 160 M CB 2.265 34.800 32.600 -0.109 0.000 1.694 160 M HN 0.483 nan 8.290 nan 0.000 0.461 161 L N 1.638 122.525 121.223 -0.560 0.000 2.362 161 L HA 0.455 4.795 4.340 0.000 0.000 0.275 161 L C -0.978 175.614 176.870 -0.463 0.000 0.998 161 L CA -0.093 54.347 54.840 -0.666 0.000 0.820 161 L CB 1.798 43.059 42.059 -1.330 0.000 1.270 161 L HN 0.648 nan 8.230 nan 0.000 0.415 162 E N 3.799 123.824 120.200 -0.292 0.000 2.152 162 E HA 0.479 4.829 4.350 0.000 0.000 0.285 162 E C -0.549 175.950 176.600 -0.169 0.000 1.043 162 E CA -0.330 55.947 56.400 -0.206 0.000 0.839 162 E CB 0.795 30.407 29.700 -0.146 0.000 1.069 162 E HN 0.733 nan 8.360 nan 0.000 0.399 163 T N -1.760 112.700 114.554 -0.157 0.000 2.804 163 T HA 0.554 4.904 4.350 0.000 0.000 0.290 163 T C -0.470 174.232 174.700 0.004 0.000 1.099 163 T CA -0.818 61.239 62.100 -0.071 0.000 1.011 163 T CB 1.441 70.228 68.868 -0.135 0.000 1.291 163 T HN 0.125 nan 8.240 nan 0.000 0.523 164 V N 1.925 121.879 119.914 0.067 0.000 2.465 164 V HA 0.392 4.512 4.120 0.000 0.000 0.263 164 V C -2.747 173.428 176.094 0.134 0.000 0.981 164 V CA -1.509 60.843 62.300 0.086 0.000 0.838 164 V CB 0.604 32.466 31.823 0.066 0.000 1.068 164 V HN 0.785 nan 8.190 nan 0.000 0.458 165 P HA 0.367 nan 4.420 nan 0.000 0.268 165 P C -0.253 177.163 177.300 0.193 0.000 1.204 165 P CA 0.117 63.381 63.100 0.274 0.000 0.768 165 P CB 0.747 32.652 31.700 0.342 0.000 0.842 166 R N 0.969 121.578 120.500 0.181 0.000 2.888 166 R HA 0.497 4.837 4.340 0.000 0.000 0.264 166 R C -0.189 176.161 176.300 0.082 0.000 1.045 166 R CA -1.009 55.153 56.100 0.104 0.000 0.962 166 R CB 1.221 31.565 30.300 0.073 0.000 1.210 166 R HN 0.315 nan 8.270 nan 0.000 0.479 167 S N 0.209 115.936 115.700 0.045 0.000 2.552 167 S HA 0.222 4.692 4.470 0.000 0.000 0.289 167 S C 1.070 175.675 174.600 0.007 0.000 1.304 167 S CA 1.490 59.700 58.200 0.017 0.000 1.063 167 S CB 0.598 63.803 63.200 0.009 0.000 0.848 167 S HN 0.890 nan 8.310 nan 0.000 0.499 168 G N 2.739 111.531 108.800 -0.013 0.000 2.162 168 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 168 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 168 G C -0.172 174.717 174.900 -0.017 0.000 0.976 168 G CA 0.105 45.193 45.100 -0.020 0.000 0.655 168 G HN 0.675 nan 8.290 nan 0.000 0.533 169 E N -0.480 119.723 120.200 0.005 0.000 2.301 169 E HA 0.539 4.889 4.350 0.000 0.000 0.275 169 E C -0.487 176.118 176.600 0.009 0.000 1.030 169 E CA -0.520 55.872 56.400 -0.013 0.000 0.852 169 E CB 2.307 32.041 29.700 0.056 0.000 1.060 169 E HN 0.075 nan 8.360 nan 0.000 0.401 170 V N 3.956 123.837 119.914 -0.055 0.000 2.483 170 V HA 0.244 4.364 4.120 0.000 0.000 0.297 170 V C -1.431 174.709 176.094 0.076 0.000 1.027 170 V CA -0.678 61.665 62.300 0.072 0.000 0.855 170 V CB 0.809 32.657 31.823 0.043 0.000 0.995 170 V HN 0.542 nan 8.190 nan 0.000 0.424 171 Y N 2.309 122.814 120.300 0.343 0.000 2.360 171 Y HA 0.687 5.237 4.550 0.000 0.000 0.337 171 Y C 0.694 176.878 175.900 0.473 0.000 1.039 171 Y CA -0.592 57.780 58.100 0.454 0.000 1.109 171 Y CB 2.174 40.957 38.460 0.539 0.000 1.201 171 Y HN 0.532 nan 8.280 nan 0.000 0.458 172 T N 1.962 116.866 114.554 0.583 0.000 2.861 172 T HA 0.320 4.670 4.350 0.000 0.000 0.287 172 T C -1.173 173.627 174.700 0.167 0.000 1.003 172 T CA -0.618 61.684 62.100 0.336 0.000 0.977 172 T CB 1.182 70.165 68.868 0.191 0.000 0.996 172 T HN 0.753 nan 8.240 nan 0.000 0.448 173 c N 3.966 122.416 118.600 -0.251 0.000 2.295 173 c HA 0.675 5.245 4.570 0.000 0.000 0.331 173 c C -0.082 173.851 174.090 -0.261 0.000 1.280 173 c CA -0.317 55.593 56.329 -0.699 0.000 1.746 173 c CB -0.151 41.745 42.510 -1.023 0.000 2.328 173 c HN 0.993 nan 8.230 nan 0.000 0.521 174 Q N 4.850 124.564 119.800 -0.143 0.000 2.330 174 Q HA 0.711 5.051 4.340 0.000 0.000 0.269 174 Q C -1.765 174.186 176.000 -0.083 0.000 1.022 174 Q CA -0.483 55.298 55.803 -0.036 0.000 0.796 174 Q CB 1.741 30.566 28.738 0.144 0.000 1.271 174 Q HN 0.668 nan 8.270 nan 0.000 0.450 175 V N 3.395 123.253 119.914 -0.094 0.000 2.448 175 V HA 0.407 4.527 4.120 0.000 0.000 0.295 175 V C -0.791 175.258 176.094 -0.075 0.000 1.025 175 V CA -0.774 61.458 62.300 -0.114 0.000 0.859 175 V CB 1.685 33.411 31.823 -0.162 0.000 0.988 175 V HN 0.850 nan 8.190 nan 0.000 0.431 176 E N 3.601 123.760 120.200 -0.068 0.000 2.166 176 E HA 0.585 4.935 4.350 0.000 0.000 0.275 176 E C -0.806 175.788 176.600 -0.011 0.000 0.941 176 E CA -0.455 55.923 56.400 -0.036 0.000 0.784 176 E CB 1.508 31.188 29.700 -0.034 0.000 1.115 176 E HN 0.739 nan 8.360 nan 0.000 0.399 177 H N 3.453 122.450 119.070 -0.122 0.000 3.086 177 H HA 0.123 4.679 4.556 0.000 0.000 0.353 177 H C -2.169 173.119 175.328 -0.067 0.000 1.134 177 H CA -1.975 53.994 56.048 -0.132 0.000 1.248 177 H CB 2.154 31.807 29.762 -0.182 0.000 1.878 177 H HN 0.328 nan 8.280 nan 0.000 0.527 178 P HA -0.176 nan 4.420 nan 0.000 0.219 178 P C 1.022 178.225 177.300 -0.163 0.000 1.144 178 P CA 1.376 64.283 63.100 -0.323 0.000 0.806 178 P CB 0.059 31.542 31.700 -0.362 0.000 0.771 179 S N -1.913 113.739 115.700 -0.079 0.000 2.671 179 S HA 0.207 4.677 4.470 0.000 0.000 0.220 179 S C 0.403 175.071 174.600 0.114 0.000 0.951 179 S CA -0.381 57.895 58.200 0.127 0.000 0.932 179 S CB -0.542 62.858 63.200 0.333 0.000 0.777 179 S HN -0.075 nan 8.310 nan 0.000 0.508 180 V N 1.933 121.885 119.914 0.064 0.000 2.655 180 V HA 0.285 4.405 4.120 0.000 0.000 0.301 180 V C 1.226 177.327 176.094 0.012 0.000 1.082 180 V CA -0.179 62.147 62.300 0.044 0.000 0.899 180 V CB 2.018 33.874 31.823 0.055 0.000 1.014 180 V HN 0.573 nan 8.190 nan 0.000 0.429 181 T N 0.892 115.451 114.554 0.008 0.000 2.777 181 T HA -0.028 4.322 4.350 0.000 0.000 0.266 181 T C 0.734 175.430 174.700 -0.007 0.000 1.040 181 T CA 1.167 63.266 62.100 -0.002 0.000 1.141 181 T CB -0.081 68.787 68.868 -0.000 0.000 0.868 181 T HN 0.845 nan 8.240 nan 0.000 0.444 182 S N 1.958 117.654 115.700 -0.006 0.000 2.596 182 S HA 0.619 5.089 4.470 0.000 0.000 0.318 182 S C -3.077 171.515 174.600 -0.014 0.000 1.097 182 S CA -1.774 56.419 58.200 -0.013 0.000 1.080 182 S CB 1.392 64.583 63.200 -0.015 0.000 0.991 182 S HN 0.120 nan 8.310 nan 0.000 0.471 183 P HA -0.021 nan 4.420 nan 0.000 0.267 183 P C -0.680 176.602 177.300 -0.030 0.000 1.175 183 P CA 0.151 63.237 63.100 -0.022 0.000 0.763 183 P CB 0.268 31.954 31.700 -0.023 0.000 0.795 184 L N 1.700 122.902 121.223 -0.035 0.000 2.334 184 L HA 0.558 4.898 4.340 0.000 0.000 0.277 184 L C 0.988 177.827 176.870 -0.053 0.000 1.075 184 L CA -0.332 54.485 54.840 -0.038 0.000 0.804 184 L CB 1.184 43.220 42.059 -0.037 0.000 1.174 184 L HN 0.456 nan 8.230 nan 0.000 0.438 185 T N 0.062 114.588 114.554 -0.047 0.000 2.912 185 T HA 0.648 4.998 4.350 0.000 0.000 0.299 185 T C -0.938 173.747 174.700 -0.026 0.000 1.052 185 T CA -0.805 61.263 62.100 -0.052 0.000 0.996 185 T CB 2.050 70.879 68.868 -0.065 0.000 1.070 185 T HN 0.460 nan 8.240 nan 0.000 0.465 186 V N 2.315 122.217 119.914 -0.019 0.000 2.668 186 V HA 0.682 4.802 4.120 0.000 0.000 0.304 186 V C -0.984 175.160 176.094 0.084 0.000 1.071 186 V CA -0.645 61.673 62.300 0.031 0.000 0.894 186 V CB 1.774 33.616 31.823 0.032 0.000 1.008 186 V HN 1.128 nan 8.190 nan 0.000 0.425 187 E N 4.727 125.009 120.200 0.136 0.000 2.254 187 E HA 0.582 4.932 4.350 0.000 0.000 0.258 187 E C -1.608 175.200 176.600 0.346 0.000 1.033 187 E CA -0.775 55.764 56.400 0.232 0.000 0.893 187 E CB 2.164 31.965 29.700 0.170 0.000 1.204 187 E HN 0.726 nan 8.360 nan 0.000 0.425 188 W N 0.057 121.486 121.300 0.214 0.000 2.802 188 W HA 0.480 5.140 4.660 0.000 0.000 0.331 188 W C -1.030 175.622 176.519 0.223 0.000 1.021 188 W CA -0.391 57.077 57.345 0.204 0.000 1.259 188 W CB 0.813 30.408 29.460 0.224 0.000 1.323 188 W HN 0.595 nan 8.180 nan 0.000 0.432 189 R N 3.861 124.144 120.500 -0.361 0.000 2.267 189 R HA 0.688 5.028 4.340 0.000 0.000 0.319 189 R C 0.379 176.139 176.300 -0.899 0.000 1.067 189 R CA 0.063 55.929 56.100 -0.391 0.000 0.936 189 R CB 0.281 30.440 30.300 -0.236 0.000 1.006 189 R HN 1.261 nan 8.270 nan 0.000 0.452 190 A N 3.384 125.834 122.820 -0.618 0.000 2.515 190 A HA 0.203 4.523 4.320 0.000 0.000 0.276 190 A C 0.669 177.982 177.584 -0.451 0.000 1.104 190 A CA 0.475 52.145 52.037 -0.612 0.000 0.822 190 A CB -0.317 18.687 19.000 0.008 0.000 1.016 190 A HN 0.863 nan 8.150 nan 0.000 0.530 191 R N 2.849 123.018 120.500 -0.551 0.000 2.599 191 R HA 0.478 4.819 4.340 0.000 0.000 0.295 191 R C -0.562 175.723 176.300 -0.024 0.000 0.963 191 R CA -0.224 55.741 56.100 -0.224 0.000 0.883 191 R CB 1.435 31.596 30.300 -0.233 0.000 1.171 191 R HN 0.570 nan 8.270 nan 0.000 0.450 192 S N 3.068 118.775 115.700 0.012 0.000 2.474 192 S HA 0.177 4.647 4.470 0.000 0.000 0.276 192 S C -0.505 174.131 174.600 0.059 0.000 1.227 192 S CA -0.409 57.826 58.200 0.060 0.000 1.050 192 S CB 0.483 63.709 63.200 0.044 0.000 0.939 192 S HN 0.676 nan 8.310 nan 0.000 0.490 193 E N 0.000 120.252 120.200 0.087 0.000 2.725 193 E HA 0.000 4.350 4.350 0.000 0.000 0.291 193 E CA 0.000 56.445 56.400 0.074 0.000 0.976 193 E CB 0.000 29.768 29.700 0.114 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440