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 2zyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREWKIIDST LREGEQFEKA NFSTQDKVEI AKALDEFGIE YIEVTTPVAS DATA SEQUENCE PQSRKDAEVL ASLGLKAKVV THIQCRLDAA KVAVETGVQG IDLLFGTSKX DATA SEQUENCE XXXXXGRDIP RIIEEAKEVI AYIREAAPHV EVRFSAEDTF RSEEQDLLAV DATA SEQUENCE YEAVAPYVDR VGLADTVGVA TPRQVYALVR EVRRVVGPRV DIEFHGHNDT DATA SEQUENCE GCAIANAYEA IEAGATHVDT TILGIGERNG ITPLGGFLAR MYTLQPEYVR DATA SEQUENCE RKYKLEMLPE LDRMVARMVG VEIPFNNYIT GETAFSHKAG MHLKAIYINP DATA SEQUENCE EAYEPYPPEV FGVKRKLIIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 R N 1.345 121.835 120.500 -0.016 0.000 4.071 2 R HA 0.289 4.629 4.340 -0.001 0.000 0.220 2 R C -0.923 175.362 176.300 -0.025 0.000 1.614 2 R CA -0.120 56.028 56.100 0.081 0.000 1.505 2 R CB -0.278 30.102 30.300 0.133 0.000 1.384 2 R HN 0.485 nan 8.270 nan 0.000 0.758 3 E N 2.754 122.953 120.200 -0.001 0.000 2.179 3 E HA 0.391 4.741 4.350 -0.001 0.000 0.275 3 E C -0.490 176.226 176.600 0.192 0.000 0.945 3 E CA -0.660 55.702 56.400 -0.064 0.000 0.792 3 E CB 1.494 31.161 29.700 -0.055 0.000 1.125 3 E HN 0.352 nan 8.360 nan 0.000 0.397 4 W N 0.860 122.304 121.300 0.239 0.000 3.059 4 W HA 0.545 5.204 4.660 -0.001 0.000 0.329 4 W C -1.454 175.153 176.519 0.147 0.000 1.246 4 W CA -0.891 56.543 57.345 0.148 0.000 1.190 4 W CB 0.643 30.245 29.460 0.237 0.000 1.423 4 W HN 0.294 nan 8.180 nan 0.000 0.571 5 K N 1.051 121.665 120.400 0.358 0.000 2.482 5 K HA 0.672 4.991 4.320 -0.001 0.000 0.257 5 K C -0.855 176.073 176.600 0.547 0.000 0.969 5 K CA -1.029 55.483 56.287 0.375 0.000 0.842 5 K CB 3.166 35.806 32.500 0.234 0.000 1.359 5 K HN 0.367 nan 8.250 nan 0.000 0.441 6 I N 2.460 123.386 120.570 0.594 0.000 2.392 6 I HA 0.323 4.492 4.170 -0.001 0.000 0.295 6 I C -0.340 176.007 176.117 0.384 0.000 0.985 6 I CA -0.713 60.844 61.300 0.430 0.000 1.221 6 I CB 1.063 39.301 38.000 0.398 0.000 1.366 6 I HN 0.334 nan 8.210 nan 0.000 0.467 7 I N 5.374 126.088 120.570 0.239 0.000 2.330 7 I HA 0.146 4.316 4.170 -0.001 0.000 0.286 7 I C 0.141 176.330 176.117 0.120 0.000 1.025 7 I CA -0.370 61.051 61.300 0.202 0.000 1.197 7 I CB 0.759 38.800 38.000 0.068 0.000 1.358 7 I HN 0.582 nan 8.210 nan 0.000 0.467 8 D N 4.355 124.831 120.400 0.127 0.000 2.350 8 D HA 0.046 4.685 4.640 -0.001 0.000 0.249 8 D C 0.137 176.462 176.300 0.043 0.000 1.119 8 D CA 0.231 54.260 54.000 0.049 0.000 0.886 8 D CB 1.545 42.360 40.800 0.024 0.000 1.195 8 D HN 0.416 nan 8.370 nan 0.000 0.437 9 S N 2.129 117.836 115.700 0.011 0.000 2.855 9 S HA 0.079 4.548 4.470 -0.001 0.000 0.249 9 S C 1.253 175.864 174.600 0.018 0.000 1.033 9 S CA -0.329 57.883 58.200 0.020 0.000 1.038 9 S CB 0.170 63.387 63.200 0.028 0.000 0.960 9 S HN 0.558 nan 8.310 nan 0.000 0.548 10 T N 2.040 116.592 114.554 -0.003 0.000 2.849 10 T HA 0.009 4.358 4.350 -0.001 0.000 0.270 10 T C 1.149 175.890 174.700 0.068 0.000 1.066 10 T CA 1.034 63.141 62.100 0.012 0.000 1.130 10 T CB -0.171 68.657 68.868 -0.067 0.000 0.864 10 T HN 0.422 nan 8.240 nan 0.000 0.481 11 L N -0.041 121.193 121.223 0.018 0.000 2.685 11 L HA 0.361 4.701 4.340 -0.001 0.000 0.233 11 L C 2.039 178.965 176.870 0.092 0.000 1.173 11 L CA -0.104 54.763 54.840 0.045 0.000 0.961 11 L CB -0.049 41.995 42.059 -0.025 0.000 1.217 11 L HN 0.017 nan 8.230 nan 0.000 0.478 12 R N 0.316 120.865 120.500 0.081 0.000 4.494 12 R HA 0.024 4.363 4.340 -0.001 0.000 0.124 12 R C 1.680 178.004 176.300 0.041 0.000 1.588 12 R CA 0.525 56.652 56.100 0.045 0.000 1.083 12 R CB -0.148 30.150 30.300 -0.004 0.000 1.313 12 R HN 0.018 nan 8.270 nan 0.000 0.426 13 E N 0.377 120.586 120.200 0.016 0.000 2.097 13 E HA -0.090 4.259 4.350 -0.001 0.000 0.196 13 E C 1.609 178.268 176.600 0.099 0.000 1.000 13 E CA 2.301 58.730 56.400 0.049 0.000 0.804 13 E CB -0.857 28.883 29.700 0.067 0.000 0.740 13 E HN 0.566 nan 8.360 nan 0.000 0.454 14 G N 0.153 109.022 108.800 0.116 0.000 2.448 14 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 14 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 14 G C 1.336 176.390 174.900 0.255 0.000 1.127 14 G CA 0.676 45.887 45.100 0.184 0.000 0.766 14 G HN 0.317 nan 8.290 nan 0.000 0.552 15 E N 0.069 120.409 120.200 0.233 0.000 2.338 15 E HA -0.091 4.258 4.350 -0.001 0.000 0.197 15 E C 2.287 178.933 176.600 0.077 0.000 1.007 15 E CA 0.533 57.024 56.400 0.151 0.000 0.849 15 E CB 0.025 29.822 29.700 0.161 0.000 0.774 15 E HN 0.595 nan 8.360 nan 0.000 0.506 16 Q N -0.374 119.491 119.800 0.108 0.000 2.425 16 Q HA 0.061 4.401 4.340 -0.001 0.000 0.204 16 Q C 0.332 176.400 176.000 0.113 0.000 0.933 16 Q CA -0.263 55.590 55.803 0.082 0.000 0.939 16 Q CB 0.069 28.856 28.738 0.081 0.000 1.044 16 Q HN 0.169 nan 8.270 nan 0.000 0.513 17 F N 2.208 122.149 119.950 -0.015 0.000 2.607 17 F HA -0.142 4.384 4.527 -0.001 0.000 0.374 17 F C 1.694 177.458 175.800 -0.060 0.000 1.104 17 F CA 0.203 58.185 58.000 -0.030 0.000 1.296 17 F CB 0.682 39.659 39.000 -0.038 0.000 1.085 17 F HN 0.073 nan 8.300 nan 0.000 0.584 18 E N 3.878 123.594 120.200 -0.806 0.000 2.086 18 E HA -0.293 4.056 4.350 -0.001 0.000 0.200 18 E C 1.144 177.415 176.600 -0.549 0.000 1.012 18 E CA 2.139 58.166 56.400 -0.622 0.000 0.812 18 E CB 0.047 29.376 29.700 -0.619 0.000 0.743 18 E HN 0.717 nan 8.360 nan 0.000 0.453 19 K N -0.270 119.655 120.400 -0.792 0.000 2.387 19 K HA 0.254 4.573 4.320 -0.001 0.000 0.198 19 K C -0.182 176.327 176.600 -0.151 0.000 1.022 19 K CA 0.050 56.140 56.287 -0.329 0.000 1.128 19 K CB 1.008 33.394 32.500 -0.189 0.000 0.853 19 K HN 0.077 nan 8.250 nan 0.000 0.523 20 A N 2.041 124.775 122.820 -0.144 0.000 2.454 20 A HA 0.170 4.489 4.320 -0.001 0.000 0.260 20 A C -0.124 177.217 177.584 -0.405 0.000 1.106 20 A CA 0.033 51.837 52.037 -0.387 0.000 0.780 20 A CB 0.023 18.771 19.000 -0.420 0.000 1.044 20 A HN 0.238 nan 8.150 nan 0.000 0.498 21 N N 2.313 120.720 118.700 -0.488 0.000 2.716 21 N HA 0.230 4.969 4.740 -0.001 0.000 0.245 21 N C -1.708 173.731 175.510 -0.118 0.000 1.495 21 N CA -0.323 52.590 53.050 -0.229 0.000 0.759 21 N CB -0.060 38.359 38.487 -0.113 0.000 1.261 21 N HN 0.456 nan 8.380 nan 0.000 0.515 22 F N 1.189 121.161 119.950 0.037 0.000 2.438 22 F HA 0.264 4.791 4.527 -0.001 0.000 0.356 22 F C 1.585 177.399 175.800 0.024 0.000 1.099 22 F CA -0.768 57.251 58.000 0.031 0.000 1.185 22 F CB 0.898 39.917 39.000 0.031 0.000 1.115 22 F HN 0.227 nan 8.300 nan 0.000 0.526 23 S N 1.275 117.107 115.700 0.220 0.000 2.614 23 S HA 0.080 4.550 4.470 -0.001 0.000 0.265 23 S C 1.107 175.772 174.600 0.107 0.000 1.303 23 S CA -0.632 57.643 58.200 0.125 0.000 1.000 23 S CB 1.302 64.555 63.200 0.090 0.000 0.935 23 S HN 0.687 nan 8.310 nan 0.000 0.551 24 T N 1.411 116.008 114.554 0.072 0.000 2.685 24 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 24 T C 1.837 176.556 174.700 0.031 0.000 1.034 24 T CA 1.718 63.847 62.100 0.048 0.000 1.149 24 T CB -0.391 68.499 68.868 0.038 0.000 0.860 24 T HN 0.537 nan 8.240 nan 0.000 0.449 25 Q N 0.733 120.554 119.800 0.034 0.000 2.172 25 Q HA -0.069 4.270 4.340 -0.001 0.000 0.200 25 Q C 2.105 178.111 176.000 0.010 0.000 0.964 25 Q CA 1.069 56.885 55.803 0.021 0.000 0.855 25 Q CB -0.508 28.245 28.738 0.025 0.000 0.918 25 Q HN 0.538 nan 8.270 nan 0.000 0.444 26 D N 0.457 120.875 120.400 0.031 0.000 2.104 26 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 26 D C 1.763 177.988 176.300 -0.125 0.000 0.994 26 D CA 1.137 55.140 54.000 0.004 0.000 0.830 26 D CB 0.050 40.934 40.800 0.140 0.000 0.959 26 D HN 0.264 nan 8.370 nan 0.000 0.452 27 K N 0.450 120.779 120.400 -0.117 0.000 2.026 27 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 27 K C 2.275 178.807 176.600 -0.113 0.000 1.048 27 K CA 0.669 56.851 56.287 -0.175 0.000 0.929 27 K CB -0.229 32.226 32.500 -0.075 0.000 0.713 27 K HN 0.003 nan 8.250 nan 0.000 0.439 28 V N 1.799 121.680 119.914 -0.055 0.000 2.343 28 V HA -0.255 3.865 4.120 -0.001 0.000 0.247 28 V C 2.386 178.456 176.094 -0.040 0.000 1.051 28 V CA 1.892 64.172 62.300 -0.034 0.000 1.036 28 V CB -0.430 31.386 31.823 -0.012 0.000 0.654 28 V HN 0.415 nan 8.190 nan 0.000 0.451 29 E N 0.032 120.205 120.200 -0.045 0.000 2.085 29 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 29 E C 2.195 178.757 176.600 -0.064 0.000 0.994 29 E CA 1.771 58.146 56.400 -0.041 0.000 0.801 29 E CB -0.168 29.513 29.700 -0.032 0.000 0.743 29 E HN 0.617 nan 8.360 nan 0.000 0.453 30 I N 0.947 121.446 120.570 -0.118 0.000 2.179 30 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 30 I C 2.629 178.688 176.117 -0.096 0.000 1.088 30 I CA 1.107 62.319 61.300 -0.147 0.000 1.357 30 I CB -0.358 37.475 38.000 -0.279 0.000 1.051 30 I HN 0.190 nan 8.210 nan 0.000 0.409 31 A N 0.712 123.483 122.820 -0.081 0.000 1.877 31 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 31 A C 2.327 179.905 177.584 -0.009 0.000 1.186 31 A CA 1.731 53.745 52.037 -0.038 0.000 0.620 31 A CB -0.490 18.493 19.000 -0.028 0.000 0.822 31 A HN 0.318 nan 8.150 nan 0.000 0.443 32 K N -0.477 119.917 120.400 -0.010 0.000 2.057 32 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 32 K C 2.308 178.921 176.600 0.023 0.000 1.049 32 K CA 1.101 57.393 56.287 0.008 0.000 0.931 32 K CB -0.311 32.191 32.500 0.004 0.000 0.714 32 K HN 0.450 nan 8.250 nan 0.000 0.440 33 A N 1.297 124.122 122.820 0.009 0.000 1.930 33 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 33 A C 2.088 179.709 177.584 0.062 0.000 1.175 33 A CA 1.160 53.213 52.037 0.026 0.000 0.627 33 A CB -0.528 18.468 19.000 -0.008 0.000 0.815 33 A HN 0.155 nan 8.150 nan 0.000 0.443 34 L N -0.837 120.405 121.223 0.032 0.000 2.093 34 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 34 L C 2.306 179.275 176.870 0.166 0.000 1.085 34 L CA 1.581 56.465 54.840 0.073 0.000 0.755 34 L CB -0.410 41.659 42.059 0.017 0.000 0.904 34 L HN 0.387 nan 8.230 nan 0.000 0.435 35 D N -0.068 120.395 120.400 0.105 0.000 2.117 35 D HA -0.224 4.415 4.640 -0.001 0.000 0.198 35 D C 2.112 178.477 176.300 0.108 0.000 0.982 35 D CA 1.002 55.060 54.000 0.096 0.000 0.828 35 D CB 0.177 41.008 40.800 0.051 0.000 0.967 35 D HN 0.211 nan 8.370 nan 0.000 0.464 36 E N -1.023 119.241 120.200 0.107 0.000 2.085 36 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 36 E C 1.929 178.616 176.600 0.146 0.000 0.994 36 E CA 0.712 57.172 56.400 0.101 0.000 0.801 36 E CB -0.310 29.443 29.700 0.089 0.000 0.743 36 E HN 0.360 nan 8.360 nan 0.000 0.453 37 F N -0.131 119.847 119.950 0.046 0.000 2.202 37 F HA -0.097 4.430 4.527 -0.001 0.000 0.301 37 F C 1.455 177.351 175.800 0.161 0.000 1.082 37 F CA 2.014 60.060 58.000 0.076 0.000 1.313 37 F CB 0.135 39.159 39.000 0.040 0.000 1.024 37 F HN 0.204 nan 8.300 nan 0.000 0.495 38 G N 0.278 109.206 108.800 0.214 0.000 2.175 38 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.182 38 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.182 38 G C 0.076 175.193 174.900 0.360 0.000 1.003 38 G CA -0.112 45.093 45.100 0.176 0.000 0.666 38 G HN 0.294 nan 8.290 nan 0.000 0.506 39 I N 1.285 122.107 120.570 0.419 0.000 2.710 39 I HA 0.326 4.496 4.170 -0.001 0.000 0.286 39 I C 1.464 177.740 176.117 0.265 0.000 1.181 39 I CA 0.417 61.950 61.300 0.388 0.000 1.430 39 I CB 1.011 39.175 38.000 0.274 0.000 1.367 39 I HN 0.259 nan 8.210 nan 0.000 0.577 40 E N 4.740 125.117 120.200 0.295 0.000 2.250 40 E HA 0.045 4.395 4.350 -0.001 0.000 0.192 40 E C -0.988 175.554 176.600 -0.098 0.000 0.986 40 E CA 1.018 57.478 56.400 0.099 0.000 0.849 40 E CB 0.128 29.929 29.700 0.168 0.000 0.797 40 E HN 0.553 nan 8.360 nan 0.000 0.482 41 Y N -0.962 119.437 120.300 0.166 0.000 2.524 41 Y HA 0.519 5.069 4.550 -0.001 0.000 0.347 41 Y C -0.630 175.332 175.900 0.103 0.000 1.005 41 Y CA -1.061 57.119 58.100 0.133 0.000 1.025 41 Y CB 1.860 40.413 38.460 0.154 0.000 1.275 41 Y HN -0.243 nan 8.280 nan 0.000 0.460 42 I N 2.084 122.795 120.570 0.235 0.000 2.468 42 I HA 0.269 4.438 4.170 -0.001 0.000 0.285 42 I C -0.816 175.380 176.117 0.131 0.000 1.039 42 I CA -0.556 60.828 61.300 0.140 0.000 1.074 42 I CB 1.939 39.987 38.000 0.079 0.000 1.228 42 I HN 0.605 nan 8.210 nan 0.000 0.436 43 E N 6.337 126.601 120.200 0.108 0.000 2.204 43 E HA 0.652 5.001 4.350 -0.001 0.000 0.276 43 E C -1.262 175.380 176.600 0.069 0.000 0.974 43 E CA -0.698 55.759 56.400 0.095 0.000 0.815 43 E CB 2.172 31.922 29.700 0.082 0.000 1.119 43 E HN 0.451 nan 8.360 nan 0.000 0.393 44 V N 0.637 120.597 119.914 0.076 0.000 2.876 44 V HA 0.484 4.604 4.120 -0.001 0.000 0.312 44 V C 0.048 176.188 176.094 0.077 0.000 1.085 44 V CA -0.875 61.465 62.300 0.067 0.000 0.945 44 V CB 1.480 33.338 31.823 0.060 0.000 1.017 44 V HN 0.675 nan 8.190 nan 0.000 0.428 45 T N 2.527 117.124 114.554 0.072 0.000 2.934 45 T HA 0.060 4.409 4.350 -0.001 0.000 0.321 45 T C 0.622 175.369 174.700 0.078 0.000 1.080 45 T CA 1.284 63.428 62.100 0.073 0.000 1.132 45 T CB 0.214 69.124 68.868 0.071 0.000 1.039 45 T HN 1.252 nan 8.240 nan 0.000 0.543 46 T N 4.427 119.033 114.554 0.086 0.000 2.908 46 T HA 0.068 4.418 4.350 -0.001 0.000 0.301 46 T C -1.082 173.648 174.700 0.049 0.000 1.019 46 T CA -1.493 60.649 62.100 0.071 0.000 1.152 46 T CB 0.404 69.311 68.868 0.065 0.000 0.966 46 T HN 0.345 nan 8.240 nan 0.000 0.540 47 P HA -0.038 nan 4.420 nan 0.000 0.220 47 P C 1.551 178.867 177.300 0.026 0.000 1.148 47 P CA 0.617 63.738 63.100 0.035 0.000 0.803 47 P CB -0.029 31.691 31.700 0.034 0.000 0.782 48 V N 0.395 120.320 119.914 0.020 0.000 2.913 48 V HA -0.169 3.951 4.120 -0.001 0.000 0.260 48 V C 2.709 178.810 176.094 0.011 0.000 1.098 48 V CA 1.568 63.873 62.300 0.009 0.000 1.121 48 V CB -1.637 30.185 31.823 -0.002 0.000 0.714 48 V HN 0.106 nan 8.190 nan 0.000 0.487 49 A N 0.459 123.291 122.820 0.019 0.000 1.908 49 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 49 A C 1.301 178.894 177.584 0.015 0.000 1.181 49 A CA 1.796 53.844 52.037 0.018 0.000 0.627 49 A CB -0.146 18.871 19.000 0.028 0.000 0.818 49 A HN 0.798 nan 8.150 nan 0.000 0.445 50 S N -4.711 111.000 115.700 0.018 0.000 2.615 50 S HA 0.479 4.949 4.470 -0.001 0.000 0.268 50 S C -2.825 171.786 174.600 0.018 0.000 1.146 50 S CA -0.515 57.694 58.200 0.015 0.000 0.818 50 S CB 0.940 64.150 63.200 0.017 0.000 1.111 50 S HN -0.093 nan 8.310 nan 0.000 0.465 51 P HA -0.065 nan 4.420 nan 0.000 0.216 51 P C 1.504 178.818 177.300 0.022 0.000 1.150 51 P CA 1.283 64.393 63.100 0.017 0.000 0.837 51 P CB 0.088 31.796 31.700 0.014 0.000 0.786 52 Q N -0.336 119.479 119.800 0.024 0.000 2.167 52 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 52 Q C 2.102 178.124 176.000 0.037 0.000 0.970 52 Q CA 1.703 57.524 55.803 0.030 0.000 0.855 52 Q CB -0.988 27.770 28.738 0.032 0.000 0.911 52 Q HN 0.081 nan 8.270 nan 0.000 0.438 53 S N -0.125 115.597 115.700 0.037 0.000 2.355 53 S HA -0.157 4.313 4.470 -0.001 0.000 0.222 53 S C 1.760 176.384 174.600 0.040 0.000 1.031 53 S CA 1.235 59.461 58.200 0.044 0.000 0.993 53 S CB -0.310 62.915 63.200 0.043 0.000 0.859 53 S HN 0.447 nan 8.310 nan 0.000 0.453 54 R N 1.361 121.881 120.500 0.033 0.000 2.094 54 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 54 R C 2.037 178.356 176.300 0.031 0.000 1.137 54 R CA 1.608 57.727 56.100 0.031 0.000 0.943 54 R CB -0.172 30.143 30.300 0.026 0.000 0.850 54 R HN 0.052 nan 8.270 nan 0.000 0.433 55 K N 0.792 121.210 120.400 0.029 0.000 2.032 55 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 55 K C 1.733 178.352 176.600 0.030 0.000 1.048 55 K CA 2.051 58.355 56.287 0.028 0.000 0.927 55 K CB -0.448 32.068 32.500 0.026 0.000 0.712 55 K HN 0.312 nan 8.250 nan 0.000 0.441 56 D N -0.031 120.390 120.400 0.035 0.000 2.123 56 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 56 D C 1.756 178.077 176.300 0.035 0.000 0.992 56 D CA 1.579 55.601 54.000 0.037 0.000 0.833 56 D CB -0.373 40.456 40.800 0.047 0.000 0.954 56 D HN 0.228 nan 8.370 nan 0.000 0.455 57 A N 1.056 123.899 122.820 0.039 0.000 1.877 57 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 57 A C 2.114 179.719 177.584 0.036 0.000 1.186 57 A CA 1.749 53.811 52.037 0.041 0.000 0.620 57 A CB -0.663 18.363 19.000 0.045 0.000 0.822 57 A HN 0.213 nan 8.150 nan 0.000 0.443 58 E N -0.523 119.697 120.200 0.033 0.000 2.070 58 E HA -0.164 4.186 4.350 -0.001 0.000 0.197 58 E C 2.040 178.655 176.600 0.026 0.000 1.004 58 E CA 1.533 57.950 56.400 0.029 0.000 0.805 58 E CB -0.327 29.389 29.700 0.027 0.000 0.744 58 E HN 0.392 nan 8.360 nan 0.000 0.451 59 V N 1.215 121.144 119.914 0.024 0.000 2.261 59 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 59 V C 2.346 178.451 176.094 0.019 0.000 1.047 59 V CA 1.596 63.908 62.300 0.020 0.000 1.015 59 V CB -0.455 31.380 31.823 0.019 0.000 0.642 59 V HN 0.244 nan 8.190 nan 0.000 0.446 60 L N 0.253 121.488 121.223 0.020 0.000 2.079 60 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 60 L C 2.598 179.482 176.870 0.023 0.000 1.081 60 L CA 1.683 56.534 54.840 0.019 0.000 0.752 60 L CB -0.742 41.329 42.059 0.019 0.000 0.896 60 L HN 0.358 nan 8.230 nan 0.000 0.433 61 A N -1.705 121.132 122.820 0.029 0.000 2.121 61 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 61 A C 2.298 179.897 177.584 0.025 0.000 1.154 61 A CA 1.604 53.660 52.037 0.031 0.000 0.679 61 A CB -0.235 18.787 19.000 0.037 0.000 0.795 61 A HN 0.337 nan 8.150 nan 0.000 0.458 62 S N -0.759 114.953 115.700 0.021 0.000 2.539 62 S HA 0.267 4.737 4.470 -0.001 0.000 0.221 62 S C 1.195 175.803 174.600 0.013 0.000 0.987 62 S CA -0.354 57.856 58.200 0.017 0.000 0.929 62 S CB -0.136 63.075 63.200 0.017 0.000 0.832 62 S HN 0.507 nan 8.310 nan 0.000 0.492 63 L N 1.250 122.481 121.223 0.013 0.000 2.447 63 L HA -0.050 4.290 4.340 -0.001 0.000 0.225 63 L C 1.713 178.588 176.870 0.007 0.000 1.148 63 L CA 0.726 55.572 54.840 0.010 0.000 0.808 63 L CB -0.773 41.292 42.059 0.009 0.000 0.928 63 L HN 0.528 nan 8.230 nan 0.000 0.448 64 G N 0.471 109.275 108.800 0.007 0.000 2.198 64 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 64 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 64 G C 0.231 175.132 174.900 0.001 0.000 1.025 64 G CA -0.033 45.069 45.100 0.003 0.000 0.769 64 G HN 0.276 nan 8.290 nan 0.000 0.507 65 L N -1.008 120.217 121.223 0.004 0.000 2.452 65 L HA 0.313 4.652 4.340 -0.001 0.000 0.267 65 L C 1.886 178.752 176.870 -0.006 0.000 1.188 65 L CA 0.090 54.932 54.840 0.003 0.000 0.821 65 L CB 0.556 42.621 42.059 0.010 0.000 1.102 65 L HN 0.201 nan 8.230 nan 0.000 0.470 66 K N 2.605 123.000 120.400 -0.008 0.000 2.057 66 K HA 0.001 4.321 4.320 -0.001 0.000 0.206 66 K C 0.724 177.299 176.600 -0.041 0.000 1.050 66 K CA 1.018 57.292 56.287 -0.022 0.000 0.935 66 K CB -0.090 32.399 32.500 -0.019 0.000 0.715 66 K HN 0.684 nan 8.250 nan 0.000 0.439 67 A N 1.820 124.625 122.820 -0.026 0.000 2.531 67 A HA 0.063 4.383 4.320 -0.001 0.000 0.236 67 A C -0.614 176.930 177.584 -0.067 0.000 1.062 67 A CA 0.110 52.118 52.037 -0.048 0.000 0.760 67 A CB -0.033 18.978 19.000 0.018 0.000 0.995 67 A HN 0.401 nan 8.150 nan 0.000 0.501 68 K N 1.208 121.515 120.400 -0.156 0.000 2.249 68 K HA 0.406 4.726 4.320 -0.001 0.000 0.280 68 K C -0.839 175.790 176.600 0.049 0.000 1.033 68 K CA -0.344 55.898 56.287 -0.075 0.000 0.946 68 K CB 1.249 33.668 32.500 -0.136 0.000 1.005 68 K HN 0.397 nan 8.250 nan 0.000 0.469 69 V N 3.990 123.946 119.914 0.069 0.000 2.394 69 V HA 0.298 4.418 4.120 -0.001 0.000 0.282 69 V C -0.202 175.961 176.094 0.115 0.000 1.031 69 V CA -0.666 61.689 62.300 0.091 0.000 0.881 69 V CB 1.327 33.186 31.823 0.060 0.000 0.982 69 V HN 0.604 nan 8.190 nan 0.000 0.451 70 V N 2.057 122.051 119.914 0.134 0.000 2.876 70 V HA 0.851 4.970 4.120 -0.001 0.000 0.312 70 V C -0.561 175.595 176.094 0.103 0.000 1.085 70 V CA -0.303 62.072 62.300 0.126 0.000 0.945 70 V CB 2.153 34.072 31.823 0.160 0.000 1.017 70 V HN 0.763 nan 8.190 nan 0.000 0.428 71 T N 1.726 116.333 114.554 0.088 0.000 2.912 71 T HA 0.462 4.812 4.350 -0.001 0.000 0.288 71 T C -1.179 173.580 174.700 0.098 0.000 1.030 71 T CA -0.383 61.773 62.100 0.093 0.000 1.020 71 T CB 1.038 69.951 68.868 0.074 0.000 1.056 71 T HN 1.078 nan 8.240 nan 0.000 0.480 72 H N 5.010 124.081 119.070 0.002 0.000 2.541 72 H HA 0.551 5.106 4.556 -0.001 0.000 0.316 72 H C -0.568 174.745 175.328 -0.024 0.000 1.043 72 H CA -0.520 55.514 56.048 -0.024 0.000 1.232 72 H CB 0.345 30.086 29.762 -0.035 0.000 1.406 72 H HN 0.671 nan 8.280 nan 0.000 0.469 73 I N 1.329 121.751 120.570 -0.245 0.000 2.892 73 I HA 0.410 4.580 4.170 -0.001 0.000 0.306 73 I C -0.431 175.535 176.117 -0.251 0.000 1.078 73 I CA -1.260 59.945 61.300 -0.158 0.000 1.032 73 I CB 2.352 40.308 38.000 -0.073 0.000 1.229 73 I HN 0.406 nan 8.210 nan 0.000 0.435 74 Q N 1.815 121.521 119.800 -0.158 0.000 2.386 74 Q HA 0.039 4.379 4.340 -0.001 0.000 0.282 74 Q C -0.226 175.671 176.000 -0.171 0.000 1.050 74 Q CA -0.088 55.611 55.803 -0.173 0.000 0.918 74 Q CB 0.935 29.590 28.738 -0.139 0.000 1.266 74 Q HN 0.747 nan 8.270 nan 0.000 0.423 75 C N 5.220 124.395 119.300 -0.207 0.000 2.645 75 C HA 0.219 4.678 4.460 -0.001 0.000 0.451 75 C C -0.293 174.597 174.990 -0.166 0.000 1.018 75 C CA -0.174 58.762 59.018 -0.138 0.000 1.180 75 C CB -1.850 25.861 27.740 -0.047 0.000 1.563 75 C HN 0.585 nan 8.230 nan 0.000 0.551 76 R N 3.376 123.807 120.500 -0.117 0.000 2.771 76 R HA 0.344 4.683 4.340 -0.001 0.000 0.274 76 R C 0.698 176.939 176.300 -0.098 0.000 0.987 76 R CA -0.934 55.097 56.100 -0.114 0.000 0.908 76 R CB 1.334 31.561 30.300 -0.121 0.000 1.213 76 R HN 0.419 nan 8.270 nan 0.000 0.468 77 L N 1.149 122.301 121.223 -0.118 0.000 2.046 77 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 77 L C 0.938 177.679 176.870 -0.215 0.000 1.077 77 L CA 1.776 56.501 54.840 -0.192 0.000 0.747 77 L CB -0.326 41.612 42.059 -0.202 0.000 0.896 77 L HN 0.694 nan 8.230 nan 0.000 0.432 78 D N 0.564 120.876 120.400 -0.148 0.000 2.205 78 D HA -0.295 4.344 4.640 -0.001 0.000 0.190 78 D C 2.106 178.349 176.300 -0.095 0.000 1.002 78 D CA 1.874 55.805 54.000 -0.115 0.000 0.848 78 D CB -0.311 40.439 40.800 -0.084 0.000 0.975 78 D HN 0.374 nan 8.370 nan 0.000 0.449 79 A N 0.309 123.085 122.820 -0.074 0.000 2.015 79 A HA 0.141 4.460 4.320 -0.001 0.000 0.219 79 A C 2.208 179.782 177.584 -0.016 0.000 1.163 79 A CA 1.788 53.799 52.037 -0.042 0.000 0.646 79 A CB -0.841 18.132 19.000 -0.046 0.000 0.806 79 A HN 0.254 nan 8.150 nan 0.000 0.448 80 A N 0.331 123.139 122.820 -0.021 0.000 1.883 80 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 80 A C 2.119 179.797 177.584 0.157 0.000 1.186 80 A CA 2.099 54.179 52.037 0.072 0.000 0.624 80 A CB -0.541 18.521 19.000 0.102 0.000 0.822 80 A HN 0.566 nan 8.150 nan 0.000 0.444 81 K N -0.233 120.192 120.400 0.043 0.000 2.001 81 K HA -0.164 4.155 4.320 -0.001 0.000 0.214 81 K C 1.832 178.497 176.600 0.107 0.000 1.050 81 K CA 2.149 58.506 56.287 0.118 0.000 0.934 81 K CB -0.510 31.951 32.500 -0.064 0.000 0.718 81 K HN 0.210 nan 8.250 nan 0.000 0.443 82 V N 1.404 121.344 119.914 0.043 0.000 2.278 82 V HA -0.336 3.783 4.120 -0.001 0.000 0.251 82 V C 2.537 178.663 176.094 0.052 0.000 1.062 82 V CA 2.201 64.524 62.300 0.038 0.000 1.038 82 V CB -1.115 30.718 31.823 0.017 0.000 0.646 82 V HN 0.575 nan 8.190 nan 0.000 0.447 83 A N 0.033 122.889 122.820 0.060 0.000 1.877 83 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 83 A C 2.494 180.119 177.584 0.067 0.000 1.186 83 A CA 2.161 54.234 52.037 0.060 0.000 0.620 83 A CB -0.842 18.192 19.000 0.055 0.000 0.822 83 A HN 0.593 nan 8.150 nan 0.000 0.443 84 V N -0.018 119.949 119.914 0.089 0.000 2.343 84 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 84 V C 1.892 178.017 176.094 0.051 0.000 1.051 84 V CA 2.749 65.086 62.300 0.061 0.000 1.036 84 V CB -0.817 31.027 31.823 0.035 0.000 0.654 84 V HN 0.665 nan 8.190 nan 0.000 0.451 85 E N 0.719 120.957 120.200 0.063 0.000 2.267 85 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 85 E C 2.162 178.786 176.600 0.040 0.000 0.998 85 E CA 1.683 58.112 56.400 0.049 0.000 0.830 85 E CB -0.309 29.422 29.700 0.052 0.000 0.751 85 E HN 0.933 nan 8.360 nan 0.000 0.491 86 T N -3.087 111.492 114.554 0.042 0.000 3.118 86 T HA 0.086 4.436 4.350 -0.001 0.000 0.260 86 T C 1.605 176.327 174.700 0.037 0.000 1.139 86 T CA 0.574 62.696 62.100 0.038 0.000 1.085 86 T CB 0.161 69.053 68.868 0.041 0.000 0.934 86 T HN 0.272 nan 8.240 nan 0.000 0.518 87 G N 1.250 110.073 108.800 0.037 0.000 2.162 87 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.260 87 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.260 87 G C 0.251 175.176 174.900 0.042 0.000 0.976 87 G CA 0.189 45.311 45.100 0.037 0.000 0.655 87 G HN 1.508 nan 8.290 nan 0.000 0.533 88 V N -2.006 117.936 119.914 0.047 0.000 2.928 88 V HA 0.383 4.503 4.120 -0.001 0.000 0.307 88 V C 1.391 177.521 176.094 0.060 0.000 1.105 88 V CA 1.183 63.516 62.300 0.055 0.000 1.223 88 V CB 0.679 32.539 31.823 0.062 0.000 0.930 88 V HN 0.260 nan 8.190 nan 0.000 0.499 89 Q N 2.557 122.398 119.800 0.069 0.000 2.389 89 Q HA 0.342 4.681 4.340 -0.001 0.000 0.204 89 Q C 0.882 176.940 176.000 0.097 0.000 0.944 89 Q CA 1.085 56.934 55.803 0.076 0.000 0.908 89 Q CB 0.312 29.089 28.738 0.064 0.000 1.002 89 Q HN 1.134 nan 8.270 nan 0.000 0.493 90 G N -0.584 108.279 108.800 0.105 0.000 2.667 90 G HA2 0.660 4.619 3.960 -0.001 0.000 0.298 90 G HA3 0.660 4.619 3.960 -0.001 0.000 0.298 90 G C -1.462 173.484 174.900 0.075 0.000 1.377 90 G CA -0.676 44.487 45.100 0.104 0.000 0.964 90 G HN 0.053 nan 8.290 nan 0.000 0.493 91 I N 1.227 121.829 120.570 0.053 0.000 2.418 91 I HA 0.263 4.433 4.170 -0.001 0.000 0.287 91 I C -1.141 174.978 176.117 0.002 0.000 1.008 91 I CA -0.809 60.511 61.300 0.032 0.000 1.104 91 I CB 2.311 40.331 38.000 0.035 0.000 1.264 91 I HN 0.212 nan 8.210 nan 0.000 0.438 92 D N 7.945 128.329 120.400 -0.027 0.000 2.456 92 D HA 0.351 4.990 4.640 -0.001 0.000 0.219 92 D C -0.144 176.035 176.300 -0.201 0.000 1.126 92 D CA -0.189 53.760 54.000 -0.084 0.000 0.890 92 D CB 0.926 41.708 40.800 -0.030 0.000 1.025 92 D HN 0.269 nan 8.370 nan 0.000 0.511 93 L N 1.796 122.930 121.223 -0.148 0.000 2.416 93 L HA 0.229 4.568 4.340 -0.001 0.000 0.272 93 L C 0.107 176.773 176.870 -0.341 0.000 1.161 93 L CA -0.475 54.251 54.840 -0.190 0.000 0.845 93 L CB 0.441 42.498 42.059 -0.003 0.000 1.119 93 L HN 0.144 nan 8.230 nan 0.000 0.464 94 L N 3.944 124.940 121.223 -0.379 0.000 2.316 94 L HA 0.411 4.750 4.340 -0.001 0.000 0.280 94 L C -0.876 175.860 176.870 -0.224 0.000 1.006 94 L CA -0.014 54.625 54.840 -0.335 0.000 0.836 94 L CB 1.073 42.948 42.059 -0.307 0.000 1.221 94 L HN 0.296 nan 8.230 nan 0.000 0.418 95 F N 4.534 124.259 119.950 -0.374 0.000 2.434 95 F HA 0.547 5.073 4.527 -0.001 0.000 0.358 95 F C 1.206 176.940 175.800 -0.111 0.000 1.136 95 F CA -0.078 57.818 58.000 -0.173 0.000 1.157 95 F CB 0.581 39.527 39.000 -0.091 0.000 1.167 95 F HN 0.629 nan 8.300 nan 0.000 0.539 96 G N 2.651 111.444 108.800 -0.012 0.000 2.606 96 G HA2 0.161 4.121 3.960 -0.001 0.000 0.252 96 G HA3 0.161 4.121 3.960 -0.001 0.000 0.252 96 G C 0.534 175.510 174.900 0.127 0.000 1.206 96 G CA -0.389 44.726 45.100 0.025 0.000 0.861 96 G HN 0.670 nan 8.290 nan 0.000 0.561 97 T N -0.799 113.805 114.554 0.083 0.000 3.650 97 T HA 0.113 4.463 4.350 -0.001 0.000 0.254 97 T C 0.672 175.428 174.700 0.093 0.000 1.130 97 T CA 0.176 62.331 62.100 0.092 0.000 0.984 97 T CB -0.285 68.615 68.868 0.054 0.000 1.039 97 T HN 0.231 nan 8.240 nan 0.000 0.586 98 S N 1.867 117.633 115.700 0.110 0.000 2.406 98 S HA 0.389 4.858 4.470 -0.001 0.000 0.224 98 S C 0.060 174.772 174.600 0.188 0.000 1.426 98 S CA -1.005 57.255 58.200 0.101 0.000 1.179 98 S CB 0.713 63.938 63.200 0.042 0.000 1.042 98 S HN 0.203 nan 8.310 nan 0.000 0.479 107 R N 1.517 122.027 120.500 0.016 0.000 2.196 107 R HA 0.349 4.689 4.340 -0.001 0.000 0.340 107 R C -1.402 174.900 176.300 0.003 0.000 1.043 107 R CA -0.404 55.703 56.100 0.011 0.000 0.883 107 R CB 1.146 31.445 30.300 -0.002 0.000 1.078 107 R HN 0.416 nan 8.270 nan 0.000 0.462 108 D N 4.416 124.820 120.400 0.007 0.000 2.427 108 D HA 0.098 4.737 4.640 -0.001 0.000 0.226 108 D C 0.653 176.945 176.300 -0.014 0.000 1.076 108 D CA -0.522 53.479 54.000 0.001 0.000 0.849 108 D CB 0.950 41.757 40.800 0.012 0.000 1.052 108 D HN 0.287 nan 8.370 nan 0.000 0.515 109 I N 5.617 126.172 120.570 -0.026 0.000 2.333 109 I HA 0.021 4.191 4.170 -0.001 0.000 0.246 109 I C -0.925 175.162 176.117 -0.051 0.000 1.106 109 I CA 0.200 61.471 61.300 -0.047 0.000 1.411 109 I CB -0.826 37.148 38.000 -0.044 0.000 1.082 109 I HN 0.419 nan 8.210 nan 0.000 0.420 110 P HA -0.123 nan 4.420 nan 0.000 0.223 110 P C 1.602 178.883 177.300 -0.032 0.000 1.151 110 P CA 1.120 64.199 63.100 -0.035 0.000 0.787 110 P CB -0.061 31.625 31.700 -0.023 0.000 0.788 111 R N 0.439 120.929 120.500 -0.016 0.000 2.061 111 R HA -0.061 4.278 4.340 -0.001 0.000 0.230 111 R C 2.146 178.458 176.300 0.020 0.000 1.140 111 R CA 1.394 57.498 56.100 0.007 0.000 0.940 111 R CB -0.983 29.332 30.300 0.024 0.000 0.839 111 R HN 0.053 nan 8.270 nan 0.000 0.429 112 I N 1.015 121.581 120.570 -0.007 0.000 2.145 112 I HA -0.361 3.808 4.170 -0.001 0.000 0.244 112 I C 2.403 178.446 176.117 -0.122 0.000 1.075 112 I CA 1.663 62.908 61.300 -0.092 0.000 1.332 112 I CB -0.341 37.481 38.000 -0.297 0.000 1.033 112 I HN 0.311 nan 8.210 nan 0.000 0.410 113 I N 0.272 120.765 120.570 -0.128 0.000 2.179 113 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 113 I C 2.627 178.674 176.117 -0.117 0.000 1.088 113 I CA 1.340 62.551 61.300 -0.149 0.000 1.357 113 I CB -0.309 37.620 38.000 -0.120 0.000 1.051 113 I HN 0.202 nan 8.210 nan 0.000 0.409 114 E N 1.197 121.357 120.200 -0.066 0.000 2.072 114 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 114 E C 1.985 178.573 176.600 -0.020 0.000 0.985 114 E CA 1.465 57.831 56.400 -0.057 0.000 0.801 114 E CB -0.078 29.600 29.700 -0.037 0.000 0.750 114 E HN 0.404 nan 8.360 nan 0.000 0.452 115 E N -0.350 119.882 120.200 0.052 0.000 2.085 115 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 115 E C 1.948 178.639 176.600 0.151 0.000 0.994 115 E CA 1.036 57.509 56.400 0.121 0.000 0.801 115 E CB -0.174 29.672 29.700 0.244 0.000 0.743 115 E HN 0.342 nan 8.360 nan 0.000 0.453 116 A N 1.499 124.425 122.820 0.177 0.000 1.873 116 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 116 A C 1.941 179.500 177.584 -0.041 0.000 1.186 116 A CA 1.321 53.438 52.037 0.134 0.000 0.616 116 A CB -0.269 18.692 19.000 -0.064 0.000 0.823 116 A HN 0.025 nan 8.150 nan 0.000 0.442 117 K N -0.494 119.814 120.400 -0.152 0.000 2.280 117 K HA -0.156 4.164 4.320 -0.001 0.000 0.202 117 K C 2.010 178.515 176.600 -0.158 0.000 1.047 117 K CA 1.341 57.477 56.287 -0.253 0.000 0.942 117 K CB -0.024 32.249 32.500 -0.379 0.000 0.739 117 K HN 0.711 nan 8.250 nan 0.000 0.457 118 E N 0.418 120.576 120.200 -0.071 0.000 2.021 118 E HA -0.127 4.223 4.350 -0.001 0.000 0.189 118 E C 1.926 178.541 176.600 0.025 0.000 0.980 118 E CA 0.789 57.172 56.400 -0.027 0.000 0.803 118 E CB 0.225 29.916 29.700 -0.014 0.000 0.766 118 E HN -0.019 nan 8.360 nan 0.000 0.449 119 V N 1.706 121.643 119.914 0.038 0.000 2.282 119 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 119 V C 2.439 178.600 176.094 0.112 0.000 1.057 119 V CA 1.895 64.240 62.300 0.075 0.000 1.032 119 V CB -0.493 31.369 31.823 0.066 0.000 0.645 119 V HN 0.333 nan 8.190 nan 0.000 0.447 120 I N 0.332 120.939 120.570 0.061 0.000 2.286 120 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 120 I C 2.612 178.749 176.117 0.033 0.000 1.115 120 I CA 1.505 62.833 61.300 0.046 0.000 1.392 120 I CB -0.591 37.412 38.000 0.005 0.000 1.065 120 I HN 0.281 nan 8.210 nan 0.000 0.418 121 A N 0.183 123.008 122.820 0.009 0.000 1.873 121 A HA -0.274 4.046 4.320 -0.001 0.000 0.215 121 A C 2.310 179.917 177.584 0.039 0.000 1.186 121 A CA 1.537 53.577 52.037 0.006 0.000 0.616 121 A CB -1.085 17.900 19.000 -0.025 0.000 0.823 121 A HN 0.521 nan 8.150 nan 0.000 0.442 122 Y N 0.902 121.186 120.300 -0.027 0.000 2.081 122 Y HA -0.279 4.271 4.550 -0.001 0.000 0.280 122 Y C 1.959 177.849 175.900 -0.016 0.000 1.163 122 Y CA 2.066 60.154 58.100 -0.020 0.000 1.135 122 Y CB -0.411 38.038 38.460 -0.019 0.000 0.970 122 Y HN 0.284 nan 8.280 nan 0.000 0.498 123 I N -0.093 120.417 120.570 -0.100 0.000 2.208 123 I HA -0.336 3.833 4.170 -0.001 0.000 0.245 123 I C 2.431 178.436 176.117 -0.187 0.000 1.097 123 I CA 1.191 62.383 61.300 -0.179 0.000 1.363 123 I CB -0.449 37.554 38.000 0.005 0.000 1.051 123 I HN 0.179 nan 8.210 nan 0.000 0.413 124 R N 0.664 121.100 120.500 -0.108 0.000 2.081 124 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 124 R C 2.078 178.293 176.300 -0.142 0.000 1.131 124 R CA 1.053 57.098 56.100 -0.092 0.000 0.960 124 R CB -0.713 29.571 30.300 -0.028 0.000 0.856 124 R HN 0.445 nan 8.270 nan 0.000 0.436 125 E N 0.489 120.591 120.200 -0.163 0.000 2.012 125 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 125 E C 1.755 178.213 176.600 -0.237 0.000 1.007 125 E CA 1.680 57.977 56.400 -0.172 0.000 0.816 125 E CB -0.055 29.553 29.700 -0.153 0.000 0.762 125 E HN 0.265 nan 8.360 nan 0.000 0.451 126 A N -0.107 122.474 122.820 -0.400 0.000 2.119 126 A HA 0.231 4.550 4.320 -0.001 0.000 0.216 126 A C 1.198 178.625 177.584 -0.261 0.000 1.152 126 A CA 1.118 52.920 52.037 -0.391 0.000 0.708 126 A CB 0.293 18.857 19.000 -0.728 0.000 0.805 126 A HN 0.182 nan 8.150 nan 0.000 0.460 127 A N -0.626 122.047 122.820 -0.244 0.000 3.464 127 A HA 0.533 4.853 4.320 -0.001 0.000 0.243 127 A C -1.877 175.586 177.584 -0.203 0.000 1.100 127 A CA -0.397 51.532 52.037 -0.181 0.000 0.957 127 A CB 0.240 19.175 19.000 -0.109 0.000 1.340 127 A HN 0.089 nan 8.150 nan 0.000 0.645 128 P HA -0.174 nan 4.420 nan 0.000 0.223 128 P C 0.652 177.804 177.300 -0.246 0.000 1.144 128 P CA 1.463 64.386 63.100 -0.296 0.000 0.783 128 P CB -0.231 31.254 31.700 -0.359 0.000 0.771 129 H N -2.025 117.040 119.070 -0.009 0.000 2.551 129 H HA 0.166 4.722 4.556 -0.001 0.000 0.271 129 H C 0.572 175.908 175.328 0.013 0.000 0.984 129 H CA -0.633 55.417 56.048 0.003 0.000 1.164 129 H CB 0.085 29.849 29.762 0.003 0.000 1.437 129 H HN -0.106 nan 8.280 nan 0.000 0.550 130 V N 2.569 122.524 119.914 0.068 0.000 2.555 130 V HA -0.040 4.080 4.120 -0.001 0.000 0.286 130 V C 0.438 176.569 176.094 0.062 0.000 1.044 130 V CA -0.183 62.154 62.300 0.062 0.000 1.026 130 V CB 1.002 32.845 31.823 0.032 0.000 0.981 130 V HN 0.401 nan 8.190 nan 0.000 0.480 131 E N 3.450 123.699 120.200 0.081 0.000 2.290 131 E HA 0.298 4.648 4.350 -0.001 0.000 0.277 131 E C -0.919 175.714 176.600 0.055 0.000 1.035 131 E CA -0.312 56.135 56.400 0.079 0.000 0.873 131 E CB 1.384 31.154 29.700 0.117 0.000 1.029 131 E HN 0.445 nan 8.360 nan 0.000 0.419 132 V N 4.440 124.380 119.914 0.042 0.000 2.398 132 V HA 0.301 4.421 4.120 -0.001 0.000 0.286 132 V C 0.248 176.355 176.094 0.022 0.000 1.026 132 V CA -0.768 61.555 62.300 0.038 0.000 0.868 132 V CB 1.334 33.187 31.823 0.051 0.000 0.982 132 V HN 0.557 nan 8.190 nan 0.000 0.443 133 R N 4.174 124.676 120.500 0.003 0.000 2.514 133 R HA 0.474 4.813 4.340 -0.001 0.000 0.301 133 R C -1.919 174.397 176.300 0.026 0.000 0.962 133 R CA -0.555 55.533 56.100 -0.020 0.000 0.882 133 R CB 1.725 31.972 30.300 -0.089 0.000 1.143 133 R HN 0.589 nan 8.270 nan 0.000 0.452 134 F N 2.173 122.036 119.950 -0.144 0.000 2.467 134 F HA 0.458 4.984 4.527 -0.001 0.000 0.336 134 F C -1.036 174.622 175.800 -0.235 0.000 1.123 134 F CA -0.167 57.734 58.000 -0.165 0.000 0.964 134 F CB 1.797 40.692 39.000 -0.176 0.000 1.136 134 F HN 0.391 nan 8.300 nan 0.000 0.447 135 S N 3.956 119.180 115.700 -0.792 0.000 2.526 135 S HA 0.829 5.299 4.470 -0.001 0.000 0.293 135 S C -0.821 173.381 174.600 -0.664 0.000 1.092 135 S CA -0.692 57.183 58.200 -0.542 0.000 0.980 135 S CB 1.673 64.725 63.200 -0.246 0.000 1.048 135 S HN 0.879 nan 8.310 nan 0.000 0.483 136 A N 1.927 124.640 122.820 -0.178 0.000 2.309 136 A HA 0.534 4.854 4.320 -0.001 0.000 0.298 136 A C 0.122 177.699 177.584 -0.013 0.000 1.165 136 A CA -0.536 51.479 52.037 -0.037 0.000 0.821 136 A CB 0.311 19.389 19.000 0.129 0.000 1.102 136 A HN 0.818 nan 8.150 nan 0.000 0.500 137 E N 1.248 121.452 120.200 0.008 0.000 2.398 137 E HA 0.114 4.463 4.350 -0.001 0.000 0.263 137 E C -0.604 176.010 176.600 0.024 0.000 1.046 137 E CA 0.119 56.527 56.400 0.014 0.000 0.908 137 E CB 0.298 30.012 29.700 0.024 0.000 0.963 137 E HN 0.690 nan 8.360 nan 0.000 0.431 138 D N 2.156 122.581 120.400 0.041 0.000 2.697 138 D HA -0.150 4.489 4.640 -0.001 0.000 0.238 138 D C 0.363 176.680 176.300 0.028 0.000 1.152 138 D CA 1.155 55.194 54.000 0.065 0.000 0.666 138 D CB -1.001 39.830 40.800 0.053 0.000 1.037 138 D HN 0.530 nan 8.370 nan 0.000 0.423 139 T N -1.100 113.429 114.554 -0.040 0.000 2.788 139 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 139 T C 1.733 176.254 174.700 -0.299 0.000 1.044 139 T CA 1.180 63.135 62.100 -0.241 0.000 1.139 139 T CB -0.244 68.363 68.868 -0.435 0.000 0.867 139 T HN 0.351 nan 8.240 nan 0.000 0.454 140 F N 0.999 120.973 119.950 0.040 0.000 2.615 140 F HA 0.225 4.752 4.527 -0.001 0.000 0.297 140 F C 2.355 178.171 175.800 0.026 0.000 1.124 140 F CA 0.305 58.332 58.000 0.044 0.000 1.451 140 F CB -0.140 38.912 39.000 0.086 0.000 1.103 140 F HN -0.059 nan 8.300 nan 0.000 0.569 141 R N -0.632 119.958 120.500 0.150 0.000 2.362 141 R HA 0.204 4.543 4.340 -0.001 0.000 0.227 141 R C 0.417 176.738 176.300 0.036 0.000 0.905 141 R CA 0.001 56.155 56.100 0.091 0.000 1.067 141 R CB 0.142 30.495 30.300 0.088 0.000 1.078 141 R HN 0.041 nan 8.270 nan 0.000 0.516 142 S N 1.567 117.266 115.700 -0.001 0.000 2.592 142 S HA 0.009 4.478 4.470 -0.001 0.000 0.271 142 S C 0.253 174.834 174.600 -0.032 0.000 1.326 142 S CA -0.435 57.749 58.200 -0.027 0.000 1.024 142 S CB 1.376 64.537 63.200 -0.065 0.000 0.921 142 S HN 0.106 nan 8.310 nan 0.000 0.527 143 E N 1.752 121.937 120.200 -0.026 0.000 2.480 143 E HA -0.069 4.281 4.350 -0.001 0.000 0.258 143 E C 0.934 177.504 176.600 -0.051 0.000 0.984 143 E CA 0.224 56.608 56.400 -0.026 0.000 0.930 143 E CB 0.432 30.121 29.700 -0.018 0.000 0.936 143 E HN 0.810 nan 8.360 nan 0.000 0.466 144 E N 3.586 123.759 120.200 -0.045 0.000 2.107 144 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 144 E C 1.432 177.989 176.600 -0.071 0.000 0.982 144 E CA 0.853 57.212 56.400 -0.068 0.000 0.809 144 E CB 0.239 29.912 29.700 -0.044 0.000 0.756 144 E HN 0.590 nan 8.360 nan 0.000 0.459 145 Q N 0.266 120.039 119.800 -0.046 0.000 2.050 145 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 145 Q C 1.775 177.747 176.000 -0.047 0.000 0.980 145 Q CA 1.588 57.368 55.803 -0.039 0.000 0.840 145 Q CB 0.006 28.730 28.738 -0.024 0.000 0.898 145 Q HN 0.287 nan 8.270 nan 0.000 0.424 146 D N 0.568 120.938 120.400 -0.050 0.000 2.144 146 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 146 D C 1.864 178.121 176.300 -0.072 0.000 0.978 146 D CA 0.555 54.524 54.000 -0.051 0.000 0.833 146 D CB -0.163 40.610 40.800 -0.045 0.000 0.961 146 D HN 0.087 nan 8.370 nan 0.000 0.470 147 L N 0.561 121.715 121.223 -0.114 0.000 1.989 147 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 147 L C 2.205 178.939 176.870 -0.226 0.000 1.071 147 L CA 1.444 56.158 54.840 -0.210 0.000 0.749 147 L CB -0.356 41.514 42.059 -0.315 0.000 0.890 147 L HN 0.001 nan 8.230 nan 0.000 0.431 148 L N -0.807 120.316 121.223 -0.167 0.000 2.141 148 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 148 L C 2.689 179.554 176.870 -0.009 0.000 1.094 148 L CA 0.944 55.727 54.840 -0.094 0.000 0.763 148 L CB -0.914 41.104 42.059 -0.067 0.000 0.908 148 L HN 0.413 nan 8.230 nan 0.000 0.437 149 A N -0.111 122.697 122.820 -0.020 0.000 1.877 149 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 149 A C 2.331 179.923 177.584 0.013 0.000 1.186 149 A CA 1.804 53.838 52.037 -0.005 0.000 0.620 149 A CB -0.780 18.208 19.000 -0.020 0.000 0.822 149 A HN 0.177 nan 8.150 nan 0.000 0.443 150 V N -1.348 118.581 119.914 0.025 0.000 2.295 150 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 150 V C 2.427 178.598 176.094 0.128 0.000 1.049 150 V CA 1.901 64.225 62.300 0.040 0.000 1.024 150 V CB -1.093 30.763 31.823 0.055 0.000 0.648 150 V HN 0.614 nan 8.190 nan 0.000 0.447 151 Y N 0.692 120.978 120.300 -0.023 0.000 2.224 151 Y HA -0.204 4.345 4.550 -0.001 0.000 0.289 151 Y C 2.639 178.525 175.900 -0.023 0.000 1.146 151 Y CA 1.478 59.583 58.100 0.007 0.000 1.182 151 Y CB -0.619 37.868 38.460 0.045 0.000 0.983 151 Y HN 0.417 nan 8.280 nan 0.000 0.524 152 E N -0.310 119.974 120.200 0.140 0.000 2.106 152 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 152 E C 2.228 178.848 176.600 0.033 0.000 0.984 152 E CA 0.968 57.408 56.400 0.068 0.000 0.806 152 E CB -0.101 29.626 29.700 0.045 0.000 0.750 152 E HN 0.346 nan 8.360 nan 0.000 0.458 153 A N 0.278 123.110 122.820 0.020 0.000 1.970 153 A HA -0.009 4.311 4.320 -0.001 0.000 0.216 153 A C 2.224 179.837 177.584 0.048 0.000 1.170 153 A CA 0.779 52.830 52.037 0.023 0.000 0.645 153 A CB -0.055 18.937 19.000 -0.012 0.000 0.816 153 A HN 0.214 nan 8.150 nan 0.000 0.447 154 V N -0.408 119.467 119.914 -0.064 0.000 2.788 154 V HA -0.067 4.053 4.120 -0.001 0.000 0.251 154 V C 2.906 178.999 176.094 -0.003 0.000 1.068 154 V CA 1.287 63.505 62.300 -0.135 0.000 1.090 154 V CB -0.679 30.785 31.823 -0.599 0.000 0.710 154 V HN 0.559 nan 8.190 nan 0.000 0.467 155 A N 0.956 123.759 122.820 -0.029 0.000 1.978 155 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 155 A C 0.354 177.904 177.584 -0.056 0.000 1.170 155 A CA 1.796 53.814 52.037 -0.032 0.000 0.636 155 A CB -1.715 17.278 19.000 -0.012 0.000 0.810 155 A HN 0.545 nan 8.150 nan 0.000 0.448 156 P HA -0.096 nan 4.420 nan 0.000 0.228 156 P C 0.192 177.228 177.300 -0.439 0.000 1.151 156 P CA 0.973 63.880 63.100 -0.321 0.000 0.770 156 P CB -0.145 31.252 31.700 -0.505 0.000 0.786 157 Y N -1.625 118.640 120.300 -0.058 0.000 2.467 157 Y HA 0.161 4.711 4.550 -0.001 0.000 0.250 157 Y C 1.246 177.120 175.900 -0.043 0.000 1.155 157 Y CA -0.448 57.620 58.100 -0.052 0.000 1.249 157 Y CB 0.219 38.637 38.460 -0.069 0.000 1.146 157 Y HN -0.199 nan 8.280 nan 0.000 0.524 158 V N -4.217 115.734 119.914 0.062 0.000 3.074 158 V HA 0.435 4.555 4.120 -0.001 0.000 0.314 158 V C 0.256 176.360 176.094 0.017 0.000 1.117 158 V CA -0.879 61.447 62.300 0.043 0.000 1.014 158 V CB 2.171 34.016 31.823 0.037 0.000 1.057 158 V HN -0.047 nan 8.190 nan 0.000 0.438 159 D N 0.462 120.874 120.400 0.019 0.000 2.289 159 D HA 0.122 4.761 4.640 -0.001 0.000 0.207 159 D C 0.695 176.993 176.300 -0.003 0.000 0.966 159 D CA 0.956 54.966 54.000 0.017 0.000 0.868 159 D CB 0.756 41.574 40.800 0.030 0.000 0.943 159 D HN 0.595 nan 8.370 nan 0.000 0.514 160 R N 0.258 120.743 120.500 -0.025 0.000 2.629 160 R HA 0.321 4.660 4.340 -0.001 0.000 0.266 160 R C -1.711 174.557 176.300 -0.053 0.000 1.051 160 R CA -0.592 55.474 56.100 -0.056 0.000 0.895 160 R CB 1.909 32.112 30.300 -0.163 0.000 1.246 160 R HN -0.131 nan 8.270 nan 0.000 0.459 161 V N 0.044 119.925 119.914 -0.055 0.000 2.864 161 V HA 0.998 5.118 4.120 -0.001 0.000 0.314 161 V C -0.175 175.889 176.094 -0.051 0.000 1.073 161 V CA -0.347 61.880 62.300 -0.123 0.000 0.956 161 V CB 1.767 33.433 31.823 -0.261 0.000 1.023 161 V HN 0.832 nan 8.190 nan 0.000 0.435 162 G N 2.079 110.839 108.800 -0.066 0.000 2.537 162 G HA2 0.749 4.708 3.960 -0.001 0.000 0.308 162 G HA3 0.749 4.708 3.960 -0.001 0.000 0.308 162 G C -1.710 173.273 174.900 0.139 0.000 1.237 162 G CA -0.931 44.193 45.100 0.040 0.000 0.968 162 G HN 0.741 nan 8.290 nan 0.000 0.481 163 L N 0.399 121.707 121.223 0.141 0.000 2.365 163 L HA 0.762 5.102 4.340 -0.001 0.000 0.273 163 L C 0.234 177.155 176.870 0.085 0.000 1.000 163 L CA -0.703 54.167 54.840 0.049 0.000 0.819 163 L CB 2.309 44.357 42.059 -0.018 0.000 1.284 163 L HN 0.699 nan 8.230 nan 0.000 0.418 164 A N 0.869 123.729 122.820 0.066 0.000 2.332 164 A HA 0.515 4.834 4.320 -0.001 0.000 0.300 164 A C -0.869 176.913 177.584 0.331 0.000 1.153 164 A CA -0.457 51.667 52.037 0.145 0.000 0.764 164 A CB 0.648 19.681 19.000 0.055 0.000 1.174 164 A HN 0.653 nan 8.150 nan 0.000 0.467 165 D N 3.028 123.648 120.400 0.367 0.000 2.551 165 D HA 0.187 4.827 4.640 -0.001 0.000 0.223 165 D C 1.125 177.575 176.300 0.249 0.000 1.144 165 D CA 0.461 54.671 54.000 0.351 0.000 1.025 165 D CB 0.153 41.053 40.800 0.168 0.000 1.085 165 D HN 0.405 nan 8.370 nan 0.000 0.506 166 T N 0.935 115.615 114.554 0.210 0.000 2.788 166 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 166 T C 1.703 176.361 174.700 -0.070 0.000 1.044 166 T CA 0.850 63.015 62.100 0.109 0.000 1.139 166 T CB 0.219 69.122 68.868 0.058 0.000 0.867 166 T HN 0.273 nan 8.240 nan 0.000 0.454 167 V N 0.172 120.088 119.914 0.003 0.000 3.647 167 V HA 0.367 4.486 4.120 -0.001 0.000 0.279 167 V C 1.618 177.723 176.094 0.018 0.000 1.314 167 V CA 0.357 62.637 62.300 -0.033 0.000 1.125 167 V CB -0.563 31.260 31.823 -0.000 0.000 0.907 167 V HN 0.629 nan 8.190 nan 0.000 0.434 168 G N 1.527 110.378 108.800 0.085 0.000 2.272 168 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.280 168 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.280 168 G C 0.556 175.494 174.900 0.063 0.000 1.067 168 G CA 0.751 45.917 45.100 0.109 0.000 0.902 168 G HN 1.137 nan 8.290 nan 0.000 0.500 169 V N -4.180 115.764 119.914 0.051 0.000 3.502 169 V HA 0.787 4.906 4.120 -0.001 0.000 0.288 169 V C 1.392 177.491 176.094 0.009 0.000 1.461 169 V CA 0.890 63.209 62.300 0.032 0.000 1.029 169 V CB -0.010 31.835 31.823 0.037 0.000 0.843 169 V HN 1.706 nan 8.190 nan 0.000 0.438 170 A N 2.217 125.022 122.820 -0.026 0.000 2.483 170 A HA 0.553 4.872 4.320 -0.001 0.000 0.238 170 A C 0.749 178.270 177.584 -0.105 0.000 1.070 170 A CA 0.857 52.820 52.037 -0.124 0.000 0.770 170 A CB -0.097 18.634 19.000 -0.448 0.000 1.008 170 A HN 0.910 nan 8.150 nan 0.000 0.497 171 T N -0.467 114.029 114.554 -0.095 0.000 2.943 171 T HA 0.570 4.919 4.350 -0.001 0.000 0.284 171 T C -2.202 172.447 174.700 -0.086 0.000 1.015 171 T CA -1.777 60.287 62.100 -0.061 0.000 1.042 171 T CB 1.438 70.292 68.868 -0.024 0.000 1.055 171 T HN 0.282 nan 8.240 nan 0.000 0.500 172 P HA 0.013 nan 4.420 nan 0.000 0.216 172 P C 1.468 178.753 177.300 -0.026 0.000 1.150 172 P CA 0.903 63.966 63.100 -0.062 0.000 0.837 172 P CB 0.138 31.821 31.700 -0.028 0.000 0.786 173 R N -0.758 119.736 120.500 -0.010 0.000 2.127 173 R HA -0.042 4.297 4.340 -0.001 0.000 0.217 173 R C 2.509 178.857 176.300 0.080 0.000 1.074 173 R CA 0.814 56.930 56.100 0.026 0.000 0.991 173 R CB -0.475 29.822 30.300 -0.006 0.000 0.895 173 R HN 0.235 nan 8.270 nan 0.000 0.450 174 Q N 0.592 120.419 119.800 0.045 0.000 2.084 174 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 174 Q C 1.813 177.883 176.000 0.116 0.000 0.978 174 Q CA 1.728 57.577 55.803 0.077 0.000 0.844 174 Q CB 0.127 28.892 28.738 0.045 0.000 0.898 174 Q HN 0.179 nan 8.270 nan 0.000 0.426 175 V N 0.343 120.245 119.914 -0.019 0.000 2.295 175 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 175 V C 2.050 178.216 176.094 0.120 0.000 1.049 175 V CA 2.052 64.342 62.300 -0.015 0.000 1.024 175 V CB -0.917 30.707 31.823 -0.332 0.000 0.648 175 V HN 0.491 nan 8.190 nan 0.000 0.447 176 Y N 1.400 121.672 120.300 -0.047 0.000 2.081 176 Y HA -0.316 4.233 4.550 -0.001 0.000 0.280 176 Y C 2.413 178.324 175.900 0.018 0.000 1.163 176 Y CA 2.060 60.137 58.100 -0.039 0.000 1.135 176 Y CB -0.546 37.877 38.460 -0.063 0.000 0.970 176 Y HN 0.159 nan 8.280 nan 0.000 0.498 177 A N -0.122 122.822 122.820 0.206 0.000 1.877 177 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 177 A C 2.159 179.773 177.584 0.049 0.000 1.186 177 A CA 1.884 53.993 52.037 0.121 0.000 0.620 177 A CB -1.219 17.870 19.000 0.148 0.000 0.822 177 A HN 0.544 nan 8.150 nan 0.000 0.443 178 L N -0.181 121.114 121.223 0.120 0.000 2.072 178 L HA -0.050 4.289 4.340 -0.001 0.000 0.205 178 L C 2.388 179.283 176.870 0.043 0.000 1.079 178 L CA 1.648 56.546 54.840 0.096 0.000 0.752 178 L CB -0.529 41.636 42.059 0.177 0.000 0.906 178 L HN 0.148 nan 8.230 nan 0.000 0.436 179 V N -0.101 119.855 119.914 0.071 0.000 2.332 179 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 179 V C 2.745 178.800 176.094 -0.065 0.000 1.055 179 V CA 1.987 64.299 62.300 0.019 0.000 1.038 179 V CB -0.676 31.154 31.823 0.010 0.000 0.651 179 V HN 0.446 nan 8.190 nan 0.000 0.450 180 R N -0.416 119.984 120.500 -0.166 0.000 2.083 180 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 180 R C 2.424 178.683 176.300 -0.069 0.000 1.137 180 R CA 1.536 57.535 56.100 -0.169 0.000 0.951 180 R CB -0.303 29.853 30.300 -0.241 0.000 0.851 180 R HN 0.502 nan 8.270 nan 0.000 0.434 181 E N 0.241 120.416 120.200 -0.041 0.000 2.051 181 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 181 E C 2.162 178.757 176.600 -0.008 0.000 0.991 181 E CA 1.051 57.439 56.400 -0.019 0.000 0.799 181 E CB -0.314 29.375 29.700 -0.018 0.000 0.748 181 E HN 0.122 nan 8.360 nan 0.000 0.449 182 V N 1.590 121.503 119.914 -0.000 0.000 2.287 182 V HA -0.279 3.841 4.120 -0.001 0.000 0.248 182 V C 2.570 178.699 176.094 0.058 0.000 1.053 182 V CA 2.047 64.377 62.300 0.050 0.000 1.027 182 V CB -0.509 31.372 31.823 0.097 0.000 0.646 182 V HN 0.140 nan 8.190 nan 0.000 0.447 183 R N 0.637 121.155 120.500 0.031 0.000 2.091 183 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 183 R C 2.325 178.636 176.300 0.018 0.000 1.136 183 R CA 1.702 57.817 56.100 0.025 0.000 0.959 183 R CB -0.576 29.724 30.300 -0.000 0.000 0.856 183 R HN 0.444 nan 8.270 nan 0.000 0.437 184 R N -0.187 120.317 120.500 0.006 0.000 2.083 184 R HA -0.116 4.224 4.340 -0.001 0.000 0.237 184 R C 2.207 178.515 176.300 0.013 0.000 1.137 184 R CA 1.984 58.088 56.100 0.006 0.000 0.951 184 R CB -0.655 29.645 30.300 -0.000 0.000 0.851 184 R HN 0.391 nan 8.270 nan 0.000 0.434 185 V N -0.998 118.930 119.914 0.022 0.000 2.878 185 V HA -0.029 4.091 4.120 -0.001 0.000 0.250 185 V C 2.064 178.179 176.094 0.035 0.000 1.075 185 V CA 1.181 63.497 62.300 0.027 0.000 1.096 185 V CB -0.023 31.818 31.823 0.031 0.000 0.724 185 V HN 0.189 nan 8.190 nan 0.000 0.467 186 V N -1.031 118.911 119.914 0.047 0.000 3.235 186 V HA 0.662 4.781 4.120 -0.001 0.000 0.259 186 V C 1.329 177.435 176.094 0.021 0.000 1.133 186 V CA 0.567 62.892 62.300 0.041 0.000 1.128 186 V CB -1.204 30.657 31.823 0.063 0.000 0.757 186 V HN 1.518 nan 8.190 nan 0.000 0.469 187 G N 1.198 110.010 108.800 0.020 0.000 2.796 187 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.571 187 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.571 187 G C -1.304 173.608 174.900 0.019 0.000 1.370 187 G CA -0.065 45.043 45.100 0.013 0.000 0.856 187 G HN 0.376 nan 8.290 nan 0.000 0.538 188 P HA 0.022 nan 4.420 nan 0.000 0.231 188 P C 1.546 178.864 177.300 0.032 0.000 1.168 188 P CA 0.686 63.800 63.100 0.024 0.000 0.779 188 P CB 0.167 31.877 31.700 0.017 0.000 0.844 189 R N 0.664 121.179 120.500 0.024 0.000 2.066 189 R HA 0.058 4.398 4.340 -0.001 0.000 0.224 189 R C 0.410 176.734 176.300 0.040 0.000 1.122 189 R CA 0.612 56.728 56.100 0.027 0.000 0.974 189 R CB -0.712 29.593 30.300 0.009 0.000 0.871 189 R HN 0.017 nan 8.270 nan 0.000 0.435 190 V N 3.485 123.418 119.914 0.032 0.000 2.585 190 V HA -0.034 4.086 4.120 -0.001 0.000 0.296 190 V C 0.116 176.248 176.094 0.063 0.000 1.035 190 V CA 0.046 62.367 62.300 0.035 0.000 1.084 190 V CB 0.927 32.761 31.823 0.018 0.000 0.953 190 V HN 0.207 nan 8.190 nan 0.000 0.483 191 D N 3.470 123.914 120.400 0.072 0.000 2.354 191 D HA 0.528 5.167 4.640 -0.001 0.000 0.247 191 D C -0.235 176.128 176.300 0.104 0.000 1.138 191 D CA 0.046 54.123 54.000 0.128 0.000 0.958 191 D CB 1.490 42.388 40.800 0.164 0.000 1.144 191 D HN 0.342 nan 8.370 nan 0.000 0.458 192 I N 0.865 121.540 120.570 0.175 0.000 2.478 192 I HA 0.175 4.344 4.170 -0.001 0.000 0.287 192 I C -0.047 176.199 176.117 0.215 0.000 1.042 192 I CA -0.584 60.811 61.300 0.159 0.000 1.067 192 I CB 2.063 40.155 38.000 0.153 0.000 1.233 192 I HN 0.160 nan 8.210 nan 0.000 0.431 193 E N 6.104 126.401 120.200 0.161 0.000 2.179 193 E HA 0.450 4.800 4.350 -0.001 0.000 0.275 193 E C -1.832 174.919 176.600 0.251 0.000 0.945 193 E CA -0.649 55.861 56.400 0.184 0.000 0.792 193 E CB 2.039 31.761 29.700 0.036 0.000 1.125 193 E HN 0.429 nan 8.360 nan 0.000 0.397 194 F N 3.763 123.789 119.950 0.126 0.000 2.482 194 F HA 0.388 4.915 4.527 -0.001 0.000 0.331 194 F C -1.371 174.511 175.800 0.136 0.000 1.115 194 F CA -0.656 57.436 58.000 0.153 0.000 0.955 194 F CB 1.378 40.450 39.000 0.121 0.000 1.136 194 F HN 0.580 nan 8.300 nan 0.000 0.452 195 H N 3.593 122.134 119.070 -0.881 0.000 2.658 195 H HA 0.688 5.244 4.556 -0.001 0.000 0.337 195 H C -0.816 173.893 175.328 -1.032 0.000 1.009 195 H CA -0.507 55.110 56.048 -0.717 0.000 1.231 195 H CB 1.491 31.071 29.762 -0.302 0.000 1.508 195 H HN 0.886 nan 8.280 nan 0.000 0.517 196 G N 4.158 112.316 108.800 -1.070 0.000 2.687 196 G HA2 0.216 4.175 3.960 -0.001 0.000 0.301 196 G HA3 0.216 4.175 3.960 -0.001 0.000 0.301 196 G C -1.247 173.452 174.900 -0.335 0.000 1.416 196 G CA -0.598 44.178 45.100 -0.540 0.000 1.005 196 G HN 0.662 nan 8.290 nan 0.000 0.509 197 H N 0.972 119.955 119.070 -0.145 0.000 2.603 197 H HA 0.133 4.688 4.556 -0.001 0.000 0.370 197 H C 0.142 175.455 175.328 -0.024 0.000 1.225 197 H CA 0.206 56.208 56.048 -0.077 0.000 1.410 197 H CB 1.899 31.652 29.762 -0.014 0.000 1.495 197 H HN 0.522 nan 8.280 nan 0.000 0.602 198 N N 0.628 119.379 118.700 0.085 0.000 2.273 198 N HA -0.012 4.727 4.740 -0.001 0.000 0.231 198 N C 0.089 175.643 175.510 0.074 0.000 1.134 198 N CA -0.058 53.027 53.050 0.058 0.000 0.856 198 N CB 0.132 38.633 38.487 0.024 0.000 1.068 198 N HN 0.481 nan 8.380 nan 0.000 0.510 199 D N -1.547 118.909 120.400 0.094 0.000 2.221 199 D HA -0.122 4.518 4.640 -0.001 0.000 0.204 199 D C 1.101 177.430 176.300 0.049 0.000 0.982 199 D CA 1.449 55.491 54.000 0.069 0.000 0.857 199 D CB 0.131 40.967 40.800 0.060 0.000 0.934 199 D HN 0.392 nan 8.370 nan 0.000 0.475 200 T N -4.036 110.546 114.554 0.046 0.000 3.182 200 T HA 0.447 4.796 4.350 -0.001 0.000 0.277 200 T C 1.437 176.156 174.700 0.032 0.000 1.013 200 T CA -0.024 62.097 62.100 0.034 0.000 0.900 200 T CB 0.546 69.431 68.868 0.027 0.000 1.098 200 T HN 0.163 nan 8.240 nan 0.000 0.543 201 G N 0.338 109.161 108.800 0.039 0.000 2.160 201 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.251 201 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.251 201 G C 0.613 175.535 174.900 0.037 0.000 1.008 201 G CA 0.063 45.188 45.100 0.040 0.000 0.724 201 G HN 0.646 nan 8.290 nan 0.000 0.514 202 C N 0.021 119.342 119.300 0.035 0.000 3.104 202 C HA 0.624 5.083 4.460 -0.001 0.000 0.284 202 C C 2.774 177.789 174.990 0.043 0.000 1.326 202 C CA 0.528 59.562 59.018 0.026 0.000 1.725 202 C CB -0.458 27.288 27.740 0.010 0.000 2.156 202 C HN 0.879 nan 8.230 nan 0.000 0.638 203 A N 1.316 124.169 122.820 0.053 0.000 1.902 203 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 203 A C 1.851 179.485 177.584 0.082 0.000 1.181 203 A CA 1.649 53.734 52.037 0.080 0.000 0.623 203 A CB -0.358 18.646 19.000 0.006 0.000 0.818 203 A HN 0.579 nan 8.150 nan 0.000 0.443 204 I N -0.529 120.062 120.570 0.034 0.000 2.233 204 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 204 I C 2.977 179.137 176.117 0.070 0.000 1.093 204 I CA 0.892 62.221 61.300 0.049 0.000 1.380 204 I CB -0.389 37.573 38.000 -0.062 0.000 1.067 204 I HN 0.318 nan 8.210 nan 0.000 0.413 205 A N 1.227 124.065 122.820 0.031 0.000 1.892 205 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 205 A C 2.072 179.669 177.584 0.021 0.000 1.188 205 A CA 2.291 54.357 52.037 0.049 0.000 0.631 205 A CB -0.810 18.201 19.000 0.019 0.000 0.822 205 A HN 0.421 nan 8.150 nan 0.000 0.447 206 N N 0.334 118.987 118.700 -0.079 0.000 2.120 206 N HA -0.097 4.643 4.740 -0.001 0.000 0.188 206 N C 1.878 176.988 175.510 -0.666 0.000 1.024 206 N CA 1.646 54.501 53.050 -0.325 0.000 0.852 206 N CB -0.680 37.649 38.487 -0.263 0.000 1.003 206 N HN 0.483 nan 8.380 nan 0.000 0.424 207 A N 0.294 122.867 122.820 -0.411 0.000 1.908 207 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 207 A C 2.198 179.722 177.584 -0.099 0.000 1.181 207 A CA 1.364 53.229 52.037 -0.287 0.000 0.627 207 A CB -1.050 17.956 19.000 0.011 0.000 0.818 207 A HN 0.441 nan 8.150 nan 0.000 0.445 208 Y N 0.788 121.053 120.300 -0.058 0.000 2.145 208 Y HA -0.166 4.383 4.550 -0.001 0.000 0.286 208 Y C 2.239 178.104 175.900 -0.057 0.000 1.145 208 Y CA 2.081 60.156 58.100 -0.041 0.000 1.148 208 Y CB -0.203 38.226 38.460 -0.052 0.000 0.981 208 Y HN 0.312 nan 8.280 nan 0.000 0.507 209 E N 0.617 120.628 120.200 -0.315 0.000 2.110 209 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 209 E C 2.430 178.912 176.600 -0.197 0.000 0.988 209 E CA 1.084 57.322 56.400 -0.269 0.000 0.804 209 E CB -0.768 28.892 29.700 -0.066 0.000 0.745 209 E HN 0.595 nan 8.360 nan 0.000 0.458 210 A N 1.363 124.003 122.820 -0.300 0.000 1.883 210 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 210 A C 2.366 179.867 177.584 -0.137 0.000 1.186 210 A CA 1.406 53.300 52.037 -0.238 0.000 0.624 210 A CB -0.739 18.030 19.000 -0.385 0.000 0.822 210 A HN 0.196 nan 8.150 nan 0.000 0.444 211 I N -0.468 120.013 120.570 -0.148 0.000 2.179 211 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 211 I C 2.413 178.471 176.117 -0.099 0.000 1.088 211 I CA 1.318 62.572 61.300 -0.077 0.000 1.357 211 I CB -0.429 37.514 38.000 -0.096 0.000 1.051 211 I HN 0.304 nan 8.210 nan 0.000 0.409 212 E N 0.895 120.956 120.200 -0.233 0.000 2.160 212 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 212 E C 2.111 178.702 176.600 -0.015 0.000 0.991 212 E CA 1.419 57.751 56.400 -0.113 0.000 0.810 212 E CB -0.192 29.402 29.700 -0.176 0.000 0.742 212 E HN 0.520 nan 8.360 nan 0.000 0.466 213 A N -0.498 122.219 122.820 -0.172 0.000 2.208 213 A HA 0.303 4.623 4.320 -0.001 0.000 0.209 213 A C 1.635 179.096 177.584 -0.206 0.000 1.161 213 A CA 1.130 52.896 52.037 -0.451 0.000 0.782 213 A CB 0.157 18.727 19.000 -0.717 0.000 0.816 213 A HN 0.289 nan 8.150 nan 0.000 0.477 214 G N -2.371 106.380 108.800 -0.080 0.000 2.205 214 G HA2 0.204 4.163 3.960 -0.001 0.000 0.180 214 G HA3 0.204 4.163 3.960 -0.001 0.000 0.180 214 G C 0.370 175.303 174.900 0.055 0.000 1.004 214 G CA -0.006 45.091 45.100 -0.005 0.000 0.670 214 G HN 1.400 nan 8.290 nan 0.000 0.496 215 A N 0.558 123.414 122.820 0.060 0.000 2.462 215 A HA 0.641 4.960 4.320 -0.001 0.000 0.243 215 A C 1.502 179.202 177.584 0.194 0.000 1.076 215 A CA 1.598 53.717 52.037 0.136 0.000 0.773 215 A CB 0.346 19.432 19.000 0.143 0.000 1.010 215 A HN 1.414 nan 8.150 nan 0.000 0.493 216 T N -1.189 113.518 114.554 0.255 0.000 2.985 216 T HA 0.319 4.668 4.350 -0.001 0.000 0.254 216 T C 0.114 174.882 174.700 0.114 0.000 1.021 216 T CA 0.483 62.729 62.100 0.245 0.000 0.957 216 T CB -0.180 68.844 68.868 0.260 0.000 1.047 216 T HN 0.698 nan 8.240 nan 0.000 0.511 217 H N -0.197 119.010 119.070 0.229 0.000 2.856 217 H HA 0.709 5.265 4.556 -0.001 0.000 0.355 217 H C -1.479 173.936 175.328 0.145 0.000 1.079 217 H CA -0.634 55.527 56.048 0.188 0.000 1.240 217 H CB 2.191 31.978 29.762 0.041 0.000 1.701 217 H HN 0.030 nan 8.280 nan 0.000 0.527 218 V N 2.943 122.964 119.914 0.178 0.000 2.487 218 V HA 0.204 4.323 4.120 -0.001 0.000 0.298 218 V C -0.538 175.513 176.094 -0.071 0.000 1.028 218 V CA -0.928 61.361 62.300 -0.019 0.000 0.860 218 V CB 1.786 33.352 31.823 -0.428 0.000 0.991 218 V HN 0.765 nan 8.190 nan 0.000 0.427 219 D N 3.146 123.507 120.400 -0.065 0.000 2.348 219 D HA 0.501 5.141 4.640 -0.001 0.000 0.253 219 D C 0.391 176.573 176.300 -0.197 0.000 1.161 219 D CA 0.304 54.259 54.000 -0.075 0.000 0.876 219 D CB 1.380 42.191 40.800 0.018 0.000 1.160 219 D HN 0.769 nan 8.370 nan 0.000 0.459 220 T N -1.598 112.866 114.554 -0.149 0.000 2.916 220 T HA 0.816 5.166 4.350 -0.001 0.000 0.292 220 T C -0.162 174.468 174.700 -0.117 0.000 1.064 220 T CA -0.912 61.087 62.100 -0.168 0.000 1.011 220 T CB 1.789 70.568 68.868 -0.148 0.000 1.152 220 T HN 0.302 nan 8.240 nan 0.000 0.510 221 T N -1.028 113.452 114.554 -0.124 0.000 2.906 221 T HA 0.679 5.028 4.350 -0.001 0.000 0.295 221 T C -0.111 174.521 174.700 -0.113 0.000 1.075 221 T CA -0.999 61.041 62.100 -0.101 0.000 1.005 221 T CB 0.735 69.548 68.868 -0.092 0.000 1.136 221 T HN 0.716 nan 8.240 nan 0.000 0.498 222 I N 2.621 123.122 120.570 -0.115 0.000 2.683 222 I HA 0.083 4.252 4.170 -0.001 0.000 0.286 222 I C 1.075 177.118 176.117 -0.123 0.000 1.175 222 I CA 0.080 61.304 61.300 -0.126 0.000 1.429 222 I CB 0.040 37.962 38.000 -0.131 0.000 1.371 222 I HN 0.782 nan 8.210 nan 0.000 0.569 223 L N 5.574 126.733 121.223 -0.106 0.000 4.739 223 L HA -0.334 4.006 4.340 -0.001 0.000 0.437 223 L C 1.319 178.114 176.870 -0.125 0.000 1.117 223 L CA 0.745 55.522 54.840 -0.106 0.000 0.970 223 L CB -2.071 39.907 42.059 -0.135 0.000 1.965 223 L HN 1.140 nan 8.230 nan 0.000 0.872 224 G N 0.283 109.007 108.800 -0.125 0.000 2.155 224 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.257 224 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.257 224 G C 0.350 175.145 174.900 -0.175 0.000 0.983 224 G CA 0.368 45.389 45.100 -0.132 0.000 0.676 224 G HN 0.853 nan 8.290 nan 0.000 0.528 225 I N -1.298 119.114 120.570 -0.263 0.000 2.815 225 I HA 0.564 4.734 4.170 -0.001 0.000 0.291 225 I C 0.853 176.901 176.117 -0.115 0.000 1.209 225 I CA 0.524 61.581 61.300 -0.405 0.000 1.431 225 I CB 0.924 38.479 38.000 -0.743 0.000 1.351 225 I HN 0.853 nan 8.210 nan 0.000 0.585 226 G N 3.964 112.819 108.800 0.092 0.000 2.321 226 G HA2 0.141 4.101 3.960 -0.001 0.000 0.296 226 G HA3 0.141 4.101 3.960 -0.001 0.000 0.296 226 G C -1.306 173.776 174.900 0.303 0.000 1.287 226 G CA -0.838 44.370 45.100 0.180 0.000 0.846 226 G HN 0.694 nan 8.290 nan 0.000 0.508 227 E N 1.067 121.438 120.200 0.285 0.000 2.481 227 E HA 0.156 4.505 4.350 -0.001 0.000 0.263 227 E C 1.041 177.784 176.600 0.238 0.000 0.992 227 E CA 0.605 57.140 56.400 0.225 0.000 0.938 227 E CB 0.504 30.308 29.700 0.174 0.000 0.933 227 E HN 0.652 nan 8.360 nan 0.000 0.453 228 R N 1.147 121.731 120.500 0.140 0.000 3.910 228 R HA -0.297 4.042 4.340 -0.001 0.000 0.415 228 R C 1.094 177.502 176.300 0.180 0.000 0.241 228 R CA 1.606 57.778 56.100 0.120 0.000 1.327 228 R CB -1.347 29.004 30.300 0.085 0.000 1.012 228 R HN 0.733 nan 8.270 nan 0.000 0.557 229 N N 2.266 121.060 118.700 0.158 0.000 2.449 229 N HA 0.079 4.819 4.740 -0.001 0.000 0.191 229 N C 0.782 176.363 175.510 0.119 0.000 1.161 229 N CA 1.476 54.611 53.050 0.142 0.000 0.863 229 N CB 0.434 38.978 38.487 0.095 0.000 0.980 229 N HN 0.888 nan 8.380 nan 0.000 0.458 230 G N 0.328 109.222 108.800 0.158 0.000 2.615 230 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.218 230 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.218 230 G C -0.349 174.436 174.900 -0.193 0.000 1.339 230 G CA -0.087 45.025 45.100 0.019 0.000 0.884 230 G HN 0.727 nan 8.290 nan 0.000 0.559 231 I N -3.643 116.735 120.570 -0.320 0.000 3.522 231 I HA 0.823 4.992 4.170 -0.001 0.000 0.292 231 I C 0.713 176.681 176.117 -0.249 0.000 1.147 231 I CA -0.602 60.433 61.300 -0.443 0.000 1.032 231 I CB 1.176 38.749 38.000 -0.711 0.000 1.337 231 I HN 0.651 nan 8.210 nan 0.000 0.496 232 T N 3.869 118.274 114.554 -0.248 0.000 2.778 232 T HA 0.131 4.480 4.350 -0.001 0.000 0.282 232 T C -2.315 172.304 174.700 -0.135 0.000 0.983 232 T CA -0.168 61.842 62.100 -0.150 0.000 1.193 232 T CB -0.709 68.055 68.868 -0.173 0.000 0.938 232 T HN 0.442 nan 8.240 nan 0.000 0.523 233 P HA 0.164 nan 4.420 nan 0.000 0.285 233 P C 0.977 178.260 177.300 -0.029 0.000 1.259 233 P CA -0.702 62.364 63.100 -0.056 0.000 0.794 233 P CB 1.058 32.762 31.700 0.006 0.000 0.940 234 L N 4.828 126.023 121.223 -0.046 0.000 1.997 234 L HA -0.172 4.168 4.340 -0.001 0.000 0.216 234 L C 2.425 179.309 176.870 0.022 0.000 1.074 234 L CA 3.045 57.876 54.840 -0.014 0.000 0.763 234 L CB -1.705 40.280 42.059 -0.123 0.000 0.890 234 L HN 0.559 nan 8.230 nan 0.000 0.434 235 G N -1.613 107.170 108.800 -0.029 0.000 2.402 235 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.216 235 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.216 235 G C 1.489 176.312 174.900 -0.129 0.000 1.162 235 G CA 0.554 45.625 45.100 -0.049 0.000 0.777 235 G HN 0.639 nan 8.290 nan 0.000 0.539 236 G N 0.247 108.934 108.800 -0.188 0.000 2.408 236 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 236 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 236 G C 1.597 176.271 174.900 -0.376 0.000 1.150 236 G CA 0.825 45.522 45.100 -0.672 0.000 0.776 236 G HN 0.332 nan 8.290 nan 0.000 0.542 237 F N 1.277 121.054 119.950 -0.288 0.000 2.134 237 F HA 0.047 4.574 4.527 -0.001 0.000 0.299 237 F C 2.364 178.101 175.800 -0.105 0.000 1.097 237 F CA 1.087 58.975 58.000 -0.186 0.000 1.264 237 F CB -0.182 38.739 39.000 -0.132 0.000 1.001 237 F HN 0.047 nan 8.300 nan 0.000 0.479 238 L N -0.421 120.726 121.223 -0.126 0.000 2.109 238 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 238 L C 2.775 179.600 176.870 -0.076 0.000 1.086 238 L CA 0.937 55.752 54.840 -0.042 0.000 0.760 238 L CB -1.197 41.004 42.059 0.237 0.000 0.910 238 L HN 0.208 nan 8.230 nan 0.000 0.437 239 A N 0.518 123.164 122.820 -0.291 0.000 1.883 239 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 239 A C 2.349 179.811 177.584 -0.203 0.000 1.186 239 A CA 2.031 53.784 52.037 -0.472 0.000 0.624 239 A CB -0.501 18.170 19.000 -0.548 0.000 0.822 239 A HN 0.311 nan 8.150 nan 0.000 0.444 240 R N -0.858 119.490 120.500 -0.253 0.000 2.083 240 R HA -0.105 4.235 4.340 -0.001 0.000 0.237 240 R C 1.938 178.096 176.300 -0.237 0.000 1.137 240 R CA 2.243 58.194 56.100 -0.249 0.000 0.951 240 R CB -0.492 29.625 30.300 -0.305 0.000 0.851 240 R HN 0.406 nan 8.270 nan 0.000 0.434 241 M N -0.806 118.599 119.600 -0.325 0.000 2.200 241 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 241 M C 1.985 178.334 176.300 0.081 0.000 1.066 241 M CA 1.194 56.388 55.300 -0.177 0.000 1.127 241 M CB -1.165 31.225 32.600 -0.350 0.000 1.379 241 M HN 0.199 nan 8.290 nan 0.000 0.420 242 Y N 1.954 122.274 120.300 0.034 0.000 2.224 242 Y HA -0.255 4.295 4.550 -0.001 0.000 0.289 242 Y C 2.504 178.478 175.900 0.124 0.000 1.146 242 Y CA 2.392 60.568 58.100 0.126 0.000 1.182 242 Y CB -0.366 38.214 38.460 0.200 0.000 0.983 242 Y HN 0.447 nan 8.280 nan 0.000 0.524 243 T N -1.934 112.734 114.554 0.191 0.000 2.915 243 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 243 T C 1.705 176.408 174.700 0.005 0.000 1.071 243 T CA 1.647 63.831 62.100 0.141 0.000 1.132 243 T CB -0.550 68.419 68.868 0.168 0.000 0.878 243 T HN 0.411 nan 8.240 nan 0.000 0.479 244 L N -0.494 120.722 121.223 -0.013 0.000 2.316 244 L HA 0.289 4.628 4.340 -0.001 0.000 0.207 244 L C 1.453 178.335 176.870 0.018 0.000 1.070 244 L CA 0.501 55.343 54.840 0.003 0.000 0.820 244 L CB -0.030 42.043 42.059 0.024 0.000 0.992 244 L HN 0.196 nan 8.230 nan 0.000 0.466 245 Q N 0.182 120.003 119.800 0.035 0.000 2.928 245 Q HA 0.179 4.519 4.340 -0.001 0.000 0.353 245 Q C -1.875 174.098 176.000 -0.044 0.000 0.870 245 Q CA -1.396 54.445 55.803 0.063 0.000 0.963 245 Q CB 1.334 30.225 28.738 0.254 0.000 1.419 245 Q HN 0.074 nan 8.270 nan 0.000 0.396 246 P HA -0.216 nan 4.420 nan 0.000 0.216 246 P C 1.106 178.252 177.300 -0.257 0.000 1.153 246 P CA 1.253 63.955 63.100 -0.664 0.000 0.848 246 P CB 0.572 31.799 31.700 -0.789 0.000 0.787 247 E N -0.325 119.810 120.200 -0.107 0.000 2.038 247 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 247 E C 2.186 178.796 176.600 0.017 0.000 1.000 247 E CA 1.237 57.620 56.400 -0.028 0.000 0.803 247 E CB -1.367 28.325 29.700 -0.014 0.000 0.750 247 E HN 0.098 nan 8.360 nan 0.000 0.448 248 Y N 0.259 120.493 120.300 -0.109 0.000 2.128 248 Y HA -0.209 4.340 4.550 -0.001 0.000 0.284 248 Y C 2.163 177.962 175.900 -0.168 0.000 1.154 248 Y CA 1.851 59.862 58.100 -0.148 0.000 1.149 248 Y CB -0.554 37.827 38.460 -0.132 0.000 0.976 248 Y HN 0.005 nan 8.280 nan 0.000 0.505 249 V N 1.546 121.446 119.914 -0.023 0.000 2.358 249 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 249 V C 2.347 178.422 176.094 -0.031 0.000 1.047 249 V CA 2.348 64.652 62.300 0.005 0.000 1.035 249 V CB -0.726 31.308 31.823 0.351 0.000 0.658 249 V HN 0.493 nan 8.190 nan 0.000 0.452 250 R N 0.607 121.127 120.500 0.032 0.000 2.148 250 R HA -0.040 4.300 4.340 -0.001 0.000 0.223 250 R C 2.214 178.436 176.300 -0.130 0.000 1.088 250 R CA 1.094 57.190 56.100 -0.006 0.000 0.985 250 R CB -0.473 29.880 30.300 0.088 0.000 0.880 250 R HN 0.357 nan 8.270 nan 0.000 0.451 251 R N 1.012 121.405 120.500 -0.177 0.000 2.119 251 R HA 0.049 4.388 4.340 -0.001 0.000 0.222 251 R C 1.857 177.941 176.300 -0.361 0.000 1.088 251 R CA 1.208 57.176 56.100 -0.220 0.000 0.984 251 R CB -0.058 30.142 30.300 -0.168 0.000 0.884 251 R HN 0.228 nan 8.270 nan 0.000 0.447 252 K N -0.676 119.371 120.400 -0.588 0.000 2.155 252 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 252 K C -0.217 175.856 176.600 -0.879 0.000 1.052 252 K CA 1.018 56.754 56.287 -0.918 0.000 0.948 252 K CB 0.222 31.774 32.500 -1.580 0.000 0.728 252 K HN -0.001 nan 8.250 nan 0.000 0.448 253 Y N -0.108 119.966 120.300 -0.377 0.000 2.553 253 Y HA 0.303 4.852 4.550 -0.001 0.000 0.347 253 Y C -0.519 175.025 175.900 -0.593 0.000 1.019 253 Y CA -1.576 56.132 58.100 -0.653 0.000 1.032 253 Y CB 1.228 39.163 38.460 -0.875 0.000 1.284 253 Y HN -0.370 nan 8.280 nan 0.000 0.466 254 K N 2.994 123.067 120.400 -0.545 0.000 2.142 254 K HA 0.244 4.564 4.320 -0.001 0.000 0.250 254 K C 0.574 177.089 176.600 -0.141 0.000 1.148 254 K CA 0.063 56.197 56.287 -0.254 0.000 1.040 254 K CB -0.013 32.432 32.500 -0.092 0.000 1.569 254 K HN 0.696 nan 8.250 nan 0.000 0.361 255 L N 1.696 122.847 121.223 -0.120 0.000 2.083 255 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 255 L C 2.521 179.464 176.870 0.121 0.000 1.083 255 L CA 1.166 56.014 54.840 0.013 0.000 0.752 255 L CB -0.342 41.491 42.059 -0.377 0.000 0.899 255 L HN 0.589 nan 8.230 nan 0.000 0.433 256 E N 0.536 120.751 120.200 0.024 0.000 2.401 256 E HA -0.241 4.109 4.350 -0.001 0.000 0.199 256 E C 1.813 178.494 176.600 0.136 0.000 1.023 256 E CA 1.171 57.611 56.400 0.066 0.000 0.859 256 E CB -0.307 29.400 29.700 0.012 0.000 0.780 256 E HN 0.571 nan 8.360 nan 0.000 0.523 257 M N 0.120 119.845 119.600 0.209 0.000 2.619 257 M HA 0.013 4.492 4.480 -0.001 0.000 0.251 257 M C 1.921 178.332 176.300 0.185 0.000 1.106 257 M CA 0.125 55.557 55.300 0.222 0.000 1.086 257 M CB -0.098 32.700 32.600 0.330 0.000 1.465 257 M HN 0.085 nan 8.290 nan 0.000 0.506 258 L N 1.751 123.115 121.223 0.236 0.000 2.012 258 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 258 L C -0.813 176.094 176.870 0.062 0.000 1.073 258 L CA 2.400 57.316 54.840 0.127 0.000 0.748 258 L CB -1.565 40.635 42.059 0.234 0.000 0.891 258 L HN 0.046 nan 8.230 nan 0.000 0.431 259 P HA -0.238 nan 4.420 nan 0.000 0.216 259 P C 1.308 178.628 177.300 0.034 0.000 1.154 259 P CA 2.098 65.235 63.100 0.061 0.000 0.865 259 P CB -0.192 31.554 31.700 0.076 0.000 0.789 260 E N -0.470 119.752 120.200 0.036 0.000 2.158 260 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 260 E C 1.922 178.518 176.600 -0.007 0.000 0.982 260 E CA 0.737 57.150 56.400 0.021 0.000 0.823 260 E CB -1.117 28.603 29.700 0.033 0.000 0.766 260 E HN 0.199 nan 8.360 nan 0.000 0.468 261 L N 1.261 122.463 121.223 -0.035 0.000 2.027 261 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 261 L C 2.153 178.979 176.870 -0.074 0.000 1.074 261 L CA 1.469 56.256 54.840 -0.089 0.000 0.745 261 L CB -0.421 41.517 42.059 -0.201 0.000 0.898 261 L HN 0.082 nan 8.230 nan 0.000 0.433 262 D N -0.034 120.331 120.400 -0.059 0.000 2.117 262 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 262 D C 2.382 178.668 176.300 -0.023 0.000 0.987 262 D CA 1.125 55.097 54.000 -0.045 0.000 0.829 262 D CB -0.077 40.704 40.800 -0.032 0.000 0.961 262 D HN 0.197 nan 8.370 nan 0.000 0.460 263 R N -0.023 120.473 120.500 -0.006 0.000 2.073 263 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 263 R C 2.394 178.700 176.300 0.011 0.000 1.134 263 R CA 0.995 57.099 56.100 0.007 0.000 0.952 263 R CB -0.353 29.956 30.300 0.015 0.000 0.850 263 R HN 0.236 nan 8.270 nan 0.000 0.433 264 M N 0.670 120.272 119.600 0.003 0.000 2.073 264 M HA -0.209 4.270 4.480 -0.001 0.000 0.258 264 M C 2.001 178.317 176.300 0.027 0.000 1.070 264 M CA 1.863 57.168 55.300 0.008 0.000 1.103 264 M CB -0.047 32.545 32.600 -0.013 0.000 1.321 264 M HN 0.021 nan 8.290 nan 0.000 0.405 265 V N 0.768 120.690 119.914 0.013 0.000 2.358 265 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 265 V C 2.730 178.861 176.094 0.061 0.000 1.047 265 V CA 1.744 64.076 62.300 0.054 0.000 1.035 265 V CB -1.375 30.453 31.823 0.008 0.000 0.658 265 V HN 0.680 nan 8.190 nan 0.000 0.452 266 A N 0.261 123.093 122.820 0.020 0.000 1.892 266 A HA -0.308 4.012 4.320 -0.001 0.000 0.218 266 A C 2.429 180.044 177.584 0.052 0.000 1.188 266 A CA 2.304 54.355 52.037 0.023 0.000 0.631 266 A CB -0.669 18.337 19.000 0.010 0.000 0.822 266 A HN 0.447 nan 8.150 nan 0.000 0.447 267 R N -0.592 119.939 120.500 0.051 0.000 2.080 267 R HA -0.158 4.182 4.340 -0.001 0.000 0.236 267 R C 2.162 178.510 176.300 0.080 0.000 1.137 267 R CA 2.231 58.366 56.100 0.057 0.000 0.943 267 R CB -0.435 29.894 30.300 0.048 0.000 0.846 267 R HN 0.605 nan 8.270 nan 0.000 0.431 268 M N 0.484 120.152 119.600 0.115 0.000 2.229 268 M HA -0.114 4.366 4.480 -0.001 0.000 0.264 268 M C 2.139 178.522 176.300 0.138 0.000 1.063 268 M CA 1.491 56.891 55.300 0.166 0.000 1.114 268 M CB 0.029 32.808 32.600 0.299 0.000 1.387 268 M HN 0.152 nan 8.290 nan 0.000 0.420 269 V N -3.305 116.691 119.914 0.136 0.000 3.647 269 V HA 0.463 4.582 4.120 -0.001 0.000 0.279 269 V C 1.014 177.188 176.094 0.132 0.000 1.314 269 V CA 0.405 62.781 62.300 0.126 0.000 1.125 269 V CB -0.743 31.212 31.823 0.219 0.000 0.907 269 V HN 0.628 nan 8.190 nan 0.000 0.434 270 G N 0.816 109.675 108.800 0.098 0.000 2.248 270 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.263 270 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.263 270 G C -0.071 174.882 174.900 0.088 0.000 1.082 270 G CA 0.516 45.661 45.100 0.075 0.000 0.863 270 G HN 1.822 nan 8.290 nan 0.000 0.495 271 V N -3.944 116.027 119.914 0.095 0.000 2.960 271 V HA 0.881 5.000 4.120 -0.001 0.000 0.315 271 V C 0.193 176.319 176.094 0.053 0.000 1.087 271 V CA -1.533 60.819 62.300 0.087 0.000 0.982 271 V CB 2.052 33.943 31.823 0.114 0.000 1.039 271 V HN 0.280 nan 8.190 nan 0.000 0.437 272 E N 1.781 122.010 120.200 0.048 0.000 2.301 272 E HA 0.450 4.800 4.350 -0.001 0.000 0.275 272 E C -0.477 176.136 176.600 0.022 0.000 1.030 272 E CA -0.616 55.806 56.400 0.037 0.000 0.852 272 E CB 1.796 31.523 29.700 0.045 0.000 1.060 272 E HN 0.628 nan 8.360 nan 0.000 0.401 273 I N 4.848 125.424 120.570 0.010 0.000 2.742 273 I HA -0.032 4.137 4.170 -0.001 0.000 0.287 273 I C -1.915 174.191 176.117 -0.018 0.000 1.186 273 I CA -1.401 59.890 61.300 -0.015 0.000 1.417 273 I CB -0.240 37.752 38.000 -0.012 0.000 1.377 273 I HN 0.195 nan 8.210 nan 0.000 0.556 274 P HA -0.136 nan 4.420 nan 0.000 0.263 274 P C 0.642 177.854 177.300 -0.146 0.000 1.175 274 P CA 0.096 63.129 63.100 -0.112 0.000 0.761 274 P CB 0.262 31.821 31.700 -0.236 0.000 0.794 275 F N 2.418 122.327 119.950 -0.068 0.000 2.250 275 F HA -0.200 4.326 4.527 -0.001 0.000 0.301 275 F C 1.059 176.799 175.800 -0.101 0.000 1.077 275 F CA 1.385 59.344 58.000 -0.069 0.000 1.348 275 F CB -1.089 37.876 39.000 -0.058 0.000 1.040 275 F HN 0.202 nan 8.300 nan 0.000 0.509 276 N N -0.123 117.949 118.700 -1.047 0.000 2.234 276 N HA 0.068 4.808 4.740 -0.001 0.000 0.227 276 N C -0.639 174.487 175.510 -0.641 0.000 1.151 276 N CA -0.438 52.130 53.050 -0.804 0.000 0.865 276 N CB -1.030 36.816 38.487 -1.069 0.000 1.066 276 N HN 0.302 nan 8.380 nan 0.000 0.515 277 N N 0.833 119.236 118.700 -0.494 0.000 2.454 277 N HA -0.045 4.695 4.740 -0.001 0.000 0.254 277 N C -0.793 174.475 175.510 -0.404 0.000 1.228 277 N CA -0.203 52.571 53.050 -0.460 0.000 0.900 277 N CB 0.209 38.554 38.487 -0.236 0.000 1.089 277 N HN 0.087 nan 8.380 nan 0.000 0.449 278 Y N 4.616 124.821 120.300 -0.159 0.000 2.805 278 Y HA -0.043 4.506 4.550 -0.001 0.000 0.331 278 Y C 1.813 177.618 175.900 -0.160 0.000 1.241 278 Y CA 0.573 58.577 58.100 -0.161 0.000 1.546 278 Y CB -0.266 38.101 38.460 -0.155 0.000 1.248 278 Y HN 0.532 nan 8.280 nan 0.000 0.559 279 I N -0.691 119.863 120.570 -0.027 0.000 4.381 279 I HA -0.539 3.631 4.170 -0.001 0.000 0.070 279 I C 1.762 177.969 176.117 0.150 0.000 0.586 279 I CA 2.126 63.450 61.300 0.040 0.000 1.055 279 I CB -1.268 36.603 38.000 -0.215 0.000 0.943 279 I HN 0.758 nan 8.210 nan 0.000 0.171 280 T N -0.518 114.069 114.554 0.055 0.000 3.060 280 T HA 0.380 4.729 4.350 -0.001 0.000 0.249 280 T C 0.919 175.636 174.700 0.029 0.000 1.079 280 T CA 0.436 62.575 62.100 0.065 0.000 1.013 280 T CB -0.264 68.626 68.868 0.036 0.000 0.975 280 T HN 0.641 nan 8.240 nan 0.000 0.518 281 G N 0.942 109.724 108.800 -0.030 0.000 2.491 281 G HA2 0.235 4.194 3.960 -0.001 0.000 0.242 281 G HA3 0.235 4.194 3.960 -0.001 0.000 0.242 281 G C 0.594 175.499 174.900 0.008 0.000 1.266 281 G CA -0.350 44.716 45.100 -0.057 0.000 0.844 281 G HN 0.392 nan 8.290 nan 0.000 0.571 282 E N 0.722 120.946 120.200 0.040 0.000 2.197 282 E HA -0.239 4.110 4.350 -0.001 0.000 0.205 282 E C 1.716 178.358 176.600 0.069 0.000 1.029 282 E CA 1.973 58.415 56.400 0.069 0.000 0.828 282 E CB 0.099 29.856 29.700 0.094 0.000 0.737 282 E HN 0.464 nan 8.360 nan 0.000 0.464 283 T N -1.215 113.369 114.554 0.051 0.000 3.023 283 T HA 0.326 4.675 4.350 -0.001 0.000 0.253 283 T C 1.200 175.863 174.700 -0.062 0.000 1.038 283 T CA 0.415 62.532 62.100 0.028 0.000 0.962 283 T CB 0.219 69.156 68.868 0.114 0.000 1.018 283 T HN 0.325 nan 8.240 nan 0.000 0.521 284 A N 0.644 123.408 122.820 -0.094 0.000 1.997 284 A HA -0.039 4.280 4.320 -0.001 0.000 0.221 284 A C 1.053 178.326 177.584 -0.517 0.000 1.172 284 A CA 1.485 53.350 52.037 -0.285 0.000 0.645 284 A CB -0.548 18.303 19.000 -0.248 0.000 0.813 284 A HN 0.560 nan 8.150 nan 0.000 0.454 285 F N -0.063 119.835 119.950 -0.086 0.000 2.850 285 F HA 0.261 4.787 4.527 -0.001 0.000 0.329 285 F C 0.315 175.958 175.800 -0.261 0.000 1.182 285 F CA -0.315 57.606 58.000 -0.132 0.000 1.270 285 F CB 0.519 39.527 39.000 0.014 0.000 0.979 285 F HN -0.112 nan 8.300 nan 0.000 0.506 286 S N 0.385 115.971 115.700 -0.189 0.000 2.499 286 S HA 0.382 4.852 4.470 -0.001 0.000 0.279 286 S C -0.488 173.889 174.600 -0.372 0.000 1.219 286 S CA -0.431 57.663 58.200 -0.177 0.000 1.062 286 S CB 0.507 63.671 63.200 -0.060 0.000 0.978 286 S HN 0.216 nan 8.310 nan 0.000 0.489 287 H N 1.795 120.872 119.070 0.012 0.000 2.495 287 H HA 0.413 4.968 4.556 -0.001 0.000 0.348 287 H C 0.421 175.715 175.328 -0.057 0.000 1.113 287 H CA -0.643 55.390 56.048 -0.024 0.000 1.195 287 H CB 2.067 31.829 29.762 0.001 0.000 1.521 287 H HN 0.656 nan 8.280 nan 0.000 0.509 288 K N 1.625 122.017 120.400 -0.014 0.000 2.703 288 K HA 0.299 4.618 4.320 -0.001 0.000 0.196 288 K C 0.381 176.927 176.600 -0.091 0.000 1.457 288 K CA 0.161 56.416 56.287 -0.052 0.000 1.115 288 K CB 0.749 33.204 32.500 -0.075 0.000 1.661 288 K HN 0.555 nan 8.250 nan 0.000 0.552 289 A N 1.209 123.899 122.820 -0.217 0.000 2.567 289 A HA 0.202 4.521 4.320 -0.001 0.000 0.240 289 A C 1.183 178.719 177.584 -0.079 0.000 1.053 289 A CA 0.750 52.654 52.037 -0.222 0.000 0.755 289 A CB 0.077 18.781 19.000 -0.494 0.000 0.978 289 A HN 0.581 nan 8.150 nan 0.000 0.507 290 G N 1.867 110.651 108.800 -0.026 0.000 2.469 290 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 290 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 290 G C 1.232 176.164 174.900 0.054 0.000 1.150 290 G CA 1.345 46.460 45.100 0.024 0.000 0.763 290 G HN 0.678 nan 8.290 nan 0.000 0.561 291 M N 0.120 119.758 119.600 0.064 0.000 2.476 291 M HA 0.073 4.553 4.480 -0.001 0.000 0.262 291 M C 1.958 178.306 176.300 0.080 0.000 1.079 291 M CA 0.727 56.083 55.300 0.092 0.000 1.104 291 M CB -1.057 31.604 32.600 0.102 0.000 1.409 291 M HN 0.403 nan 8.290 nan 0.000 0.467 292 H N 0.043 118.977 119.070 -0.226 0.000 2.317 292 H HA 0.060 4.615 4.556 -0.001 0.000 0.304 292 H C 2.235 177.466 175.328 -0.161 0.000 1.067 292 H CA 0.965 56.752 56.048 -0.436 0.000 1.352 292 H CB 0.165 29.587 29.762 -0.567 0.000 1.398 292 H HN 0.280 nan 8.280 nan 0.000 0.510 293 L N 0.679 121.907 121.223 0.007 0.000 2.079 293 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 293 L C 2.445 179.282 176.870 -0.054 0.000 1.081 293 L CA 1.172 55.956 54.840 -0.094 0.000 0.752 293 L CB -0.255 41.798 42.059 -0.009 0.000 0.896 293 L HN 0.076 nan 8.230 nan 0.000 0.433 294 K N -0.003 120.458 120.400 0.101 0.000 2.362 294 K HA -0.052 4.268 4.320 -0.001 0.000 0.200 294 K C 1.906 178.592 176.600 0.143 0.000 1.046 294 K CA 1.054 57.450 56.287 0.183 0.000 0.952 294 K CB -0.052 32.531 32.500 0.138 0.000 0.753 294 K HN 0.295 nan 8.250 nan 0.000 0.466 295 A N 0.097 122.981 122.820 0.106 0.000 1.943 295 A HA 0.034 4.353 4.320 -0.001 0.000 0.213 295 A C 1.696 179.297 177.584 0.028 0.000 1.181 295 A CA 0.496 52.596 52.037 0.104 0.000 0.653 295 A CB -0.184 18.951 19.000 0.225 0.000 0.833 295 A HN 0.153 nan 8.150 nan 0.000 0.451 296 I N -0.750 119.779 120.570 -0.068 0.000 2.454 296 I HA -0.211 3.959 4.170 -0.001 0.000 0.254 296 I C 2.048 178.050 176.117 -0.191 0.000 1.156 296 I CA 1.353 62.530 61.300 -0.204 0.000 1.433 296 I CB -1.469 36.292 38.000 -0.399 0.000 1.082 296 I HN 0.362 nan 8.210 nan 0.000 0.432 297 Y N 0.786 121.089 120.300 0.006 0.000 2.263 297 Y HA -0.035 4.514 4.550 -0.001 0.000 0.292 297 Y C 2.546 178.449 175.900 0.005 0.000 1.130 297 Y CA 0.850 58.954 58.100 0.006 0.000 1.179 297 Y CB -0.596 37.871 38.460 0.011 0.000 0.998 297 Y HN 0.060 nan 8.280 nan 0.000 0.532 298 I N -0.801 119.857 120.570 0.147 0.000 2.500 298 I HA -0.136 4.033 4.170 -0.001 0.000 0.252 298 I C 0.151 176.293 176.117 0.042 0.000 1.142 298 I CA 1.050 62.398 61.300 0.080 0.000 1.451 298 I CB -0.011 38.025 38.000 0.060 0.000 1.093 298 I HN 0.108 nan 8.210 nan 0.000 0.430 299 N N -0.388 118.323 118.700 0.019 0.000 2.752 299 N HA 0.159 4.898 4.740 -0.001 0.000 0.268 299 N C -2.355 173.134 175.510 -0.035 0.000 1.190 299 N CA -1.286 51.760 53.050 -0.008 0.000 0.897 299 N CB 1.442 39.916 38.487 -0.021 0.000 1.515 299 N HN -0.310 nan 8.380 nan 0.000 0.567 300 P HA -0.100 nan 4.420 nan 0.000 0.218 300 P C 0.529 177.806 177.300 -0.039 0.000 1.146 300 P CA 1.209 64.274 63.100 -0.059 0.000 0.813 300 P CB 0.412 32.096 31.700 -0.027 0.000 0.778 301 E N -0.590 119.597 120.200 -0.023 0.000 2.268 301 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 301 E C 2.012 178.561 176.600 -0.084 0.000 0.995 301 E CA 0.773 57.162 56.400 -0.019 0.000 0.836 301 E CB -0.410 29.284 29.700 -0.010 0.000 0.763 301 E HN 0.194 nan 8.360 nan 0.000 0.491 302 A N 0.399 123.132 122.820 -0.144 0.000 1.978 302 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 302 A C 0.966 178.143 177.584 -0.679 0.000 1.170 302 A CA 1.290 53.114 52.037 -0.355 0.000 0.636 302 A CB -0.226 18.585 19.000 -0.314 0.000 0.810 302 A HN 0.309 nan 8.150 nan 0.000 0.448 303 Y N -0.576 119.669 120.300 -0.092 0.000 2.721 303 Y HA 0.346 4.896 4.550 -0.001 0.000 0.251 303 Y C -0.268 175.679 175.900 0.078 0.000 1.136 303 Y CA -0.583 57.495 58.100 -0.036 0.000 1.142 303 Y CB 0.556 38.993 38.460 -0.037 0.000 1.212 303 Y HN 0.254 nan 8.280 nan 0.000 0.565 304 E N 1.743 122.007 120.200 0.108 0.000 2.199 304 E HA 0.230 4.579 4.350 -0.001 0.000 0.265 304 E C -1.863 174.727 176.600 -0.016 0.000 0.882 304 E CA -1.928 54.533 56.400 0.101 0.000 0.759 304 E CB 1.907 31.722 29.700 0.191 0.000 1.148 304 E HN 0.003 nan 8.360 nan 0.000 0.412 305 P HA -0.109 nan 4.420 nan 0.000 0.217 305 P C -0.453 176.874 177.300 0.046 0.000 1.151 305 P CA 1.263 64.262 63.100 -0.168 0.000 0.828 305 P CB 0.140 31.586 31.700 -0.423 0.000 0.788 306 Y N -3.887 116.593 120.300 0.301 0.000 2.609 306 Y HA 0.685 5.235 4.550 -0.001 0.000 0.336 306 Y C -3.152 172.978 175.900 0.383 0.000 1.129 306 Y CA -3.649 54.681 58.100 0.383 0.000 1.040 306 Y CB -0.365 38.365 38.460 0.449 0.000 1.310 306 Y HN -0.345 nan 8.280 nan 0.000 0.460 307 P HA 0.186 nan 4.420 nan 0.000 0.276 307 P C -2.062 175.332 177.300 0.157 0.000 1.235 307 P CA -1.481 61.751 63.100 0.220 0.000 0.772 307 P CB 0.971 32.754 31.700 0.139 0.000 0.871 308 P HA -0.180 nan 4.420 nan 0.000 0.218 308 P C 1.103 178.305 177.300 -0.164 0.000 1.149 308 P CA 1.504 64.243 63.100 -0.603 0.000 0.817 308 P CB 0.034 31.023 31.700 -1.185 0.000 0.785 309 E N 0.307 120.443 120.200 -0.106 0.000 2.153 309 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 309 E C 2.099 178.667 176.600 -0.054 0.000 0.988 309 E CA 0.807 57.173 56.400 -0.057 0.000 0.811 309 E CB -1.715 27.959 29.700 -0.044 0.000 0.746 309 E HN 0.095 nan 8.360 nan 0.000 0.466 310 V N 0.554 120.416 119.914 -0.086 0.000 2.380 310 V HA -0.236 3.883 4.120 -0.001 0.000 0.251 310 V C 1.710 177.563 176.094 -0.402 0.000 1.063 310 V CA 1.821 63.956 62.300 -0.275 0.000 1.055 310 V CB -0.630 30.927 31.823 -0.443 0.000 0.657 310 V HN 0.150 nan 8.190 nan 0.000 0.455 311 F N -0.159 119.749 119.950 -0.070 0.000 2.641 311 F HA 0.472 4.999 4.527 -0.001 0.000 0.302 311 F C 1.636 177.442 175.800 0.010 0.000 1.098 311 F CA 0.572 58.562 58.000 -0.017 0.000 1.318 311 F CB 0.036 39.046 39.000 0.017 0.000 1.035 311 F HN 0.217 nan 8.300 nan 0.000 0.551 312 G N 1.258 110.118 108.800 0.099 0.000 2.198 312 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.257 312 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.257 312 G C -0.037 174.899 174.900 0.059 0.000 1.042 312 G CA 0.256 45.395 45.100 0.065 0.000 0.791 312 G HN 0.511 nan 8.290 nan 0.000 0.502 313 V N -4.751 115.181 119.914 0.031 0.000 3.145 313 V HA 1.060 5.179 4.120 -0.001 0.000 0.311 313 V C -0.260 175.765 176.094 -0.114 0.000 1.238 313 V CA -1.561 60.736 62.300 -0.006 0.000 1.066 313 V CB 2.017 33.880 31.823 0.067 0.000 1.144 313 V HN 0.229 nan 8.190 nan 0.000 0.465 314 K N 0.537 120.874 120.400 -0.105 0.000 2.435 314 K HA 0.600 4.920 4.320 -0.001 0.000 0.251 314 K C -0.630 175.918 176.600 -0.086 0.000 0.954 314 K CA -0.712 55.507 56.287 -0.115 0.000 0.820 314 K CB 1.823 34.307 32.500 -0.027 0.000 1.292 314 K HN 1.011 nan 8.250 nan 0.000 0.436 315 R N 0.740 121.207 120.500 -0.054 0.000 2.615 315 R HA 0.392 4.731 4.340 -0.001 0.000 0.270 315 R C -0.782 175.596 176.300 0.130 0.000 1.081 315 R CA -0.405 55.772 56.100 0.129 0.000 1.154 315 R CB 0.607 31.034 30.300 0.212 0.000 1.063 315 R HN 0.403 nan 8.270 nan 0.000 0.519 316 K N 2.561 123.060 120.400 0.166 0.000 2.345 316 K HA 0.386 4.706 4.320 -0.001 0.000 0.255 316 K C -0.813 175.870 176.600 0.140 0.000 0.934 316 K CA -0.665 55.692 56.287 0.116 0.000 0.801 316 K CB 2.040 34.588 32.500 0.081 0.000 1.137 316 K HN 0.405 nan 8.250 nan 0.000 0.424 317 L N 4.190 125.475 121.223 0.104 0.000 2.282 317 L HA 0.432 4.771 4.340 -0.001 0.000 0.288 317 L C -0.448 176.463 176.870 0.069 0.000 1.033 317 L CA -1.034 53.860 54.840 0.090 0.000 0.807 317 L CB 0.978 43.066 42.059 0.049 0.000 1.209 317 L HN 0.501 nan 8.230 nan 0.000 0.423 318 I N 4.380 124.984 120.570 0.056 0.000 2.377 318 I HA 0.103 4.272 4.170 -0.001 0.000 0.282 318 I C 0.812 176.951 176.117 0.036 0.000 1.091 318 I CA 0.199 61.520 61.300 0.035 0.000 1.207 318 I CB 1.072 39.080 38.000 0.013 0.000 1.429 318 I HN 0.534 nan 8.210 nan 0.000 0.491 319 I N 3.803 124.405 120.570 0.053 0.000 3.030 319 I HA 0.267 4.436 4.170 -0.001 0.000 0.270 319 I C 1.403 177.546 176.117 0.042 0.000 1.211 319 I CA 0.601 61.940 61.300 0.064 0.000 1.479 319 I CB -0.023 38.038 38.000 0.102 0.000 1.105 319 I HN 0.455 nan 8.210 nan 0.000 0.447 320 A N 0.000 122.838 122.820 0.030 0.000 2.254 320 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 320 A CA 0.000 52.048 52.037 0.018 0.000 0.836 320 A CB 0.000 19.010 19.000 0.016 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486