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 1ffx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRECISIHVG QAGVQIGNAC WELYCLEHGI QPDGQMPSDK TIGGGDDXXX DATA SEQUENCE XXXXXXXXXX XXXXAVFVDL EPTVIDEVRT GTYRQLFHPE QLITGKEDAA DATA SEQUENCE NNYARGHYTI GKEIIDLVLD RIRKLADQCT GLQGFSVFHS FGGGTGSGFT DATA SEQUENCE SLLMERLSVD YGKKSKLEFS IYPAPQVSTA VVEPYNSILT THTTLEHSDC DATA SEQUENCE AFMVDNEAIY DICRRNLDIE RPTYTNLNRL IGQIVSSITA SLRFDGALNV DATA SEQUENCE DLTEFQTNLV PYPRAHFPLA TYAPVISAEK AYHEQLSVAE ITNACFEPAN DATA SEQUENCE QMVKCDPRHG KYMACCLLYR GDVVPKDVNA AIATIKTKRT IQFVDWCPTG DATA SEQUENCE FKVGINYEPP TVVPGGDLAK VQRAVCMLSN TTAIAEAWAR LDHKFDLMYA DATA SEQUENCE KRAFVHWYVG EGMEEGEFSE AREDMAALEK DYEEVGVDSV 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 R N 3.454 123.955 120.500 0.002 0.000 2.474 2 R HA 0.219 4.559 4.340 -0.000 0.000 0.339 2 R C -0.143 176.152 176.300 -0.008 0.000 1.033 2 R CA 0.166 56.262 56.100 -0.007 0.000 0.997 2 R CB -0.713 29.581 30.300 -0.009 0.000 0.963 2 R HN 0.351 nan 8.270 nan 0.000 0.438 3 E N 3.651 123.842 120.200 -0.015 0.000 2.227 3 E HA 0.253 4.603 4.350 -0.000 0.000 0.282 3 E C -0.334 176.234 176.600 -0.052 0.000 1.015 3 E CA -1.174 55.220 56.400 -0.010 0.000 0.823 3 E CB 1.048 30.756 29.700 0.012 0.000 1.081 3 E HN 0.747 nan 8.360 nan 0.000 0.396 4 C N 3.930 123.210 119.300 -0.034 0.000 2.463 4 C HA 0.607 5.067 4.460 -0.000 0.000 0.380 4 C C 0.493 175.442 174.990 -0.068 0.000 1.264 4 C CA -1.069 57.897 59.018 -0.086 0.000 2.161 4 C CB -0.396 27.338 27.740 -0.011 0.000 2.515 4 C HN 0.669 nan 8.230 nan 0.000 0.565 5 I N 3.644 124.077 120.570 -0.228 0.000 2.499 5 I HA 0.448 4.618 4.170 -0.000 0.000 0.296 5 I C 0.649 176.888 176.117 0.202 0.000 0.992 5 I CA 0.420 61.680 61.300 -0.067 0.000 1.297 5 I CB 1.680 39.533 38.000 -0.244 0.000 1.410 5 I HN 1.023 nan 8.210 nan 0.000 0.507 6 S N 6.111 122.030 115.700 0.365 0.000 2.526 6 S HA 0.833 5.303 4.470 -0.000 0.000 0.293 6 S C -0.570 174.322 174.600 0.486 0.000 1.092 6 S CA -0.795 57.721 58.200 0.526 0.000 0.980 6 S CB 2.251 65.921 63.200 0.785 0.000 1.048 6 S HN 0.520 nan 8.310 nan 0.000 0.483 7 I N -0.133 120.727 120.570 0.484 0.000 2.497 7 I HA 0.488 4.658 4.170 -0.000 0.000 0.284 7 I C -1.611 174.753 176.117 0.412 0.000 1.060 7 I CA -0.847 60.633 61.300 0.299 0.000 1.071 7 I CB 1.386 39.474 38.000 0.147 0.000 1.216 7 I HN 0.624 nan 8.210 nan 0.000 0.442 8 H N 6.244 125.271 119.070 -0.072 0.000 2.685 8 H HA 0.436 4.992 4.556 -0.000 0.000 0.286 8 H C 0.091 175.368 175.328 -0.084 0.000 1.102 8 H CA -1.126 54.864 56.048 -0.097 0.000 1.254 8 H CB 1.090 30.632 29.762 -0.367 0.000 1.397 8 H HN 0.600 nan 8.280 nan 0.000 0.473 9 V N 0.417 120.417 119.914 0.143 0.000 2.407 9 V HA 0.854 4.973 4.120 -0.000 0.000 0.278 9 V C 0.691 176.900 176.094 0.192 0.000 1.037 9 V CA -0.041 62.358 62.300 0.166 0.000 0.900 9 V CB 0.786 32.708 31.823 0.165 0.000 0.983 9 V HN 1.060 nan 8.190 nan 0.000 0.459 10 G N 3.155 112.054 108.800 0.165 0.000 3.338 10 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 10 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 10 G C 0.097 175.061 174.900 0.107 0.000 1.053 10 G CA 0.324 45.509 45.100 0.142 0.000 0.852 10 G HN 1.457 nan 8.290 nan 0.000 0.545 11 Q N 1.418 121.275 119.800 0.095 0.000 2.160 11 Q HA -0.397 3.943 4.340 -0.000 0.000 0.219 11 Q C 2.826 178.860 176.000 0.057 0.000 1.051 11 Q CA 4.006 59.862 55.803 0.088 0.000 0.929 11 Q CB -0.387 28.403 28.738 0.087 0.000 1.059 11 Q HN 1.917 nan 8.270 nan 0.000 0.428 12 A N -0.368 122.465 122.820 0.022 0.000 1.978 12 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 12 A C 2.141 179.731 177.584 0.010 0.000 1.170 12 A CA 1.959 53.979 52.037 -0.028 0.000 0.636 12 A CB -1.041 17.941 19.000 -0.031 0.000 0.810 12 A HN 0.692 nan 8.150 nan 0.000 0.448 13 G N -0.914 107.922 108.800 0.060 0.000 2.417 13 G HA2 0.046 4.006 3.960 -0.000 0.000 0.212 13 G HA3 0.046 4.006 3.960 -0.000 0.000 0.212 13 G C 1.495 176.400 174.900 0.008 0.000 1.187 13 G CA 0.928 46.071 45.100 0.071 0.000 0.804 13 G HN 0.262 nan 8.290 nan 0.000 0.534 14 V N 1.029 120.970 119.914 0.045 0.000 2.231 14 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 14 V C 2.947 179.116 176.094 0.126 0.000 1.054 14 V CA 2.446 64.784 62.300 0.064 0.000 1.015 14 V CB -0.844 31.073 31.823 0.156 0.000 0.638 14 V HN 0.419 nan 8.190 nan 0.000 0.444 15 Q N -0.745 119.118 119.800 0.105 0.000 2.045 15 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 15 Q C 2.253 178.262 176.000 0.015 0.000 0.991 15 Q CA 2.190 58.052 55.803 0.097 0.000 0.851 15 Q CB -0.319 28.477 28.738 0.096 0.000 0.911 15 Q HN 0.583 nan 8.270 nan 0.000 0.418 16 I N 0.336 120.870 120.570 -0.061 0.000 2.032 16 I HA -0.298 3.872 4.170 -0.000 0.000 0.228 16 I C 2.402 178.358 176.117 -0.270 0.000 1.030 16 I CA 1.495 62.691 61.300 -0.174 0.000 1.318 16 I CB -1.079 36.809 38.000 -0.186 0.000 1.049 16 I HN 0.377 nan 8.210 nan 0.000 0.387 17 G N 0.514 109.018 108.800 -0.493 0.000 2.728 17 G HA2 -0.472 3.488 3.960 -0.000 0.000 0.224 17 G HA3 -0.472 3.488 3.960 -0.000 0.000 0.224 17 G C 1.314 176.343 174.900 0.215 0.000 1.139 17 G CA 1.903 46.759 45.100 -0.407 0.000 0.761 17 G HN 0.496 nan 8.290 nan 0.000 0.621 18 N N 1.194 120.068 118.700 0.289 0.000 2.192 18 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 18 N C 1.961 177.519 175.510 0.080 0.000 1.013 18 N CA 1.698 54.925 53.050 0.295 0.000 0.863 18 N CB -0.385 38.247 38.487 0.242 0.000 0.990 18 N HN 0.356 nan 8.380 nan 0.000 0.430 19 A N -1.864 120.936 122.820 -0.032 0.000 2.379 19 A HA 0.217 4.537 4.320 -0.000 0.000 0.236 19 A C 1.921 179.377 177.584 -0.213 0.000 1.272 19 A CA -0.160 51.803 52.037 -0.123 0.000 0.886 19 A CB -0.497 18.424 19.000 -0.131 0.000 0.962 19 A HN 0.487 nan 8.150 nan 0.000 0.504 20 C N -2.737 116.408 119.300 -0.259 0.000 2.469 20 C HA 0.064 4.524 4.460 -0.000 0.000 0.309 20 C C 1.769 176.350 174.990 -0.682 0.000 1.385 20 C CA 0.102 58.745 59.018 -0.624 0.000 1.890 20 C CB -1.250 25.937 27.740 -0.922 0.000 2.245 20 C HN 0.883 nan 8.230 nan 0.000 0.530 21 W N 1.677 122.811 121.300 -0.277 0.000 2.848 21 W HA 0.027 4.686 4.660 -0.000 0.000 0.241 21 W C 2.224 178.692 176.519 -0.085 0.000 1.289 21 W CA 0.570 57.892 57.345 -0.038 0.000 1.396 21 W CB -0.678 28.847 29.460 0.109 0.000 1.138 21 W HN 0.473 nan 8.180 nan 0.000 0.677 22 E N -0.079 120.103 120.200 -0.029 0.000 2.190 22 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 22 E C 1.948 178.491 176.600 -0.095 0.000 0.978 22 E CA 0.440 56.799 56.400 -0.068 0.000 0.839 22 E CB 0.027 29.656 29.700 -0.118 0.000 0.787 22 E HN 0.133 nan 8.360 nan 0.000 0.473 23 L N 0.606 121.719 121.223 -0.183 0.000 2.209 23 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 23 L C 0.720 177.558 176.870 -0.053 0.000 1.094 23 L CA 1.097 55.837 54.840 -0.166 0.000 0.790 23 L CB -0.680 41.216 42.059 -0.272 0.000 0.932 23 L HN 0.167 nan 8.230 nan 0.000 0.447 24 Y N -0.115 120.080 120.300 -0.174 0.000 2.922 24 Y HA -0.041 4.509 4.550 -0.000 0.000 0.379 24 Y C 1.991 177.835 175.900 -0.092 0.000 1.057 24 Y CA -0.360 57.625 58.100 -0.192 0.000 1.687 24 Y CB -1.327 36.944 38.460 -0.315 0.000 1.707 24 Y HN 0.342 nan 8.280 nan 0.000 0.462 25 C N -1.265 118.077 119.300 0.070 0.000 2.791 25 C HA 0.373 4.833 4.460 -0.000 0.000 0.270 25 C C 0.579 175.581 174.990 0.020 0.000 1.257 25 C CA -0.604 58.435 59.018 0.035 0.000 1.699 25 C CB -1.675 26.066 27.740 0.001 0.000 1.904 25 C HN 0.254 nan 8.230 nan 0.000 0.603 26 L N 3.176 124.411 121.223 0.020 0.000 2.623 26 L HA 0.393 4.733 4.340 -0.000 0.000 0.281 26 L C 0.446 177.332 176.870 0.026 0.000 1.150 26 L CA 1.220 56.066 54.840 0.011 0.000 0.965 26 L CB -1.386 40.660 42.059 -0.023 0.000 1.303 26 L HN 0.454 nan 8.230 nan 0.000 0.467 27 E N 1.424 121.646 120.200 0.037 0.000 8.281 27 E HA -0.280 4.070 4.350 -0.000 0.000 0.174 27 E C -0.378 176.255 176.600 0.056 0.000 1.453 27 E CA 0.525 56.960 56.400 0.059 0.000 2.520 27 E CB -0.304 29.514 29.700 0.196 0.000 1.431 27 E HN 0.662 nan 8.360 nan 0.000 0.461 28 H N -0.044 119.054 119.070 0.045 0.000 3.241 28 H HA 0.313 4.869 4.556 -0.000 0.000 0.236 28 H C 1.014 176.372 175.328 0.050 0.000 0.801 28 H CA 1.935 58.011 56.048 0.045 0.000 1.394 28 H CB -0.382 29.408 29.762 0.046 0.000 1.482 28 H HN 0.693 nan 8.280 nan 0.000 0.500 29 G N 2.474 111.352 108.800 0.130 0.000 4.445 29 G HA2 0.112 4.071 3.960 -0.000 0.000 0.228 29 G HA3 0.112 4.071 3.960 -0.000 0.000 0.228 29 G C -0.044 174.917 174.900 0.101 0.000 2.381 29 G CA 0.287 45.462 45.100 0.125 0.000 0.984 29 G HN 0.564 nan 8.290 nan 0.000 0.427 30 I N -2.018 118.590 120.570 0.064 0.000 3.481 30 I HA 0.507 4.676 4.170 -0.000 0.000 0.267 30 I C 0.375 176.506 176.117 0.023 0.000 1.044 30 I CA 0.276 61.598 61.300 0.036 0.000 1.902 30 I CB -0.149 37.855 38.000 0.007 0.000 1.680 30 I HN 0.005 nan 8.210 nan 0.000 0.426 31 Q N 2.711 122.516 119.800 0.009 0.000 2.523 31 Q HA 0.054 4.394 4.340 -0.000 0.000 0.283 31 Q C -2.016 173.996 176.000 0.020 0.000 1.140 31 Q CA -0.933 54.875 55.803 0.008 0.000 0.981 31 Q CB -0.956 27.782 28.738 0.001 0.000 1.310 31 Q HN 0.248 nan 8.270 nan 0.000 0.483 32 P HA -0.214 nan 4.420 nan 0.000 0.020 32 P C -0.162 177.151 177.300 0.022 0.000 0.587 32 P CA 1.303 64.411 63.100 0.013 0.000 1.026 32 P CB -0.512 31.196 31.700 0.013 0.000 1.884 33 D N -2.144 118.272 120.400 0.027 0.000 2.417 33 D HA 0.022 4.662 4.640 -0.000 0.000 0.207 33 D C 1.030 177.345 176.300 0.025 0.000 1.075 33 D CA 0.143 54.166 54.000 0.039 0.000 0.851 33 D CB -0.482 40.354 40.800 0.061 0.000 0.976 33 D HN 0.158 nan 8.370 nan 0.000 0.505 34 G N 1.629 110.432 108.800 0.005 0.000 2.151 34 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.269 34 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.269 34 G C 0.358 175.232 174.900 -0.043 0.000 1.069 34 G CA 0.168 45.253 45.100 -0.025 0.000 1.080 34 G HN 0.123 nan 8.290 nan 0.000 0.405 35 Q N -0.620 119.144 119.800 -0.060 0.000 2.416 35 Q HA -0.247 4.093 4.340 -0.000 0.000 0.235 35 Q C 0.599 176.603 176.000 0.006 0.000 0.773 35 Q CA 1.631 57.402 55.803 -0.054 0.000 1.286 35 Q CB -1.730 26.948 28.738 -0.100 0.000 1.556 35 Q HN 0.731 nan 8.270 nan 0.000 0.650 36 M N 1.848 121.460 119.600 0.021 0.000 2.480 36 M HA 0.262 4.742 4.480 -0.000 0.000 0.320 36 M C -1.668 174.661 176.300 0.049 0.000 1.141 36 M CA -2.021 53.298 55.300 0.032 0.000 1.102 36 M CB 1.034 33.652 32.600 0.029 0.000 1.249 36 M HN -0.211 nan 8.290 nan 0.000 0.446 37 P HA 0.024 nan 4.420 nan 0.000 0.222 37 P C 0.018 177.349 177.300 0.052 0.000 1.153 37 P CA 0.468 63.605 63.100 0.062 0.000 0.798 37 P CB 0.126 31.863 31.700 0.062 0.000 0.796 38 S N 0.202 115.928 115.700 0.042 0.000 2.589 38 S HA 0.025 4.494 4.470 -0.000 0.000 0.256 38 S C 0.468 175.090 174.600 0.036 0.000 1.383 38 S CA 0.782 59.003 58.200 0.035 0.000 0.983 38 S CB -0.593 62.624 63.200 0.029 0.000 0.908 38 S HN 0.424 nan 8.310 nan 0.000 0.572 39 D N -0.578 119.839 120.400 0.028 0.000 3.898 39 D HA -0.158 4.482 4.640 -0.000 0.000 0.206 39 D C -0.608 175.704 176.300 0.020 0.000 1.354 39 D CA 0.442 54.456 54.000 0.024 0.000 1.097 39 D CB -0.498 40.322 40.800 0.033 0.000 0.661 39 D HN 0.387 nan 8.370 nan 0.000 0.794 40 K N -0.301 120.108 120.400 0.015 0.000 2.440 40 K HA 0.187 4.507 4.320 -0.000 0.000 0.270 40 K C 0.058 176.674 176.600 0.026 0.000 0.980 40 K CA 1.039 57.332 56.287 0.010 0.000 0.953 40 K CB 0.091 32.588 32.500 -0.006 0.000 0.925 40 K HN 0.492 nan 8.250 nan 0.000 0.497 41 T N 0.751 115.319 114.554 0.023 0.000 3.273 41 T HA 0.481 4.831 4.350 -0.000 0.000 0.242 41 T C 0.111 174.834 174.700 0.038 0.000 1.228 41 T CA -0.683 61.435 62.100 0.030 0.000 1.173 41 T CB -0.614 68.267 68.868 0.021 0.000 1.134 41 T HN 0.326 nan 8.240 nan 0.000 0.635 42 I N -0.369 120.231 120.570 0.050 0.000 2.718 42 I HA 0.541 4.710 4.170 -0.000 0.000 0.287 42 I C 0.347 176.496 176.117 0.054 0.000 1.645 42 I CA 0.335 61.667 61.300 0.053 0.000 1.030 42 I CB 1.427 39.460 38.000 0.054 0.000 1.470 42 I HN 0.430 nan 8.210 nan 0.000 0.455 43 G N 3.877 112.696 108.800 0.032 0.000 2.205 43 G HA2 0.501 4.461 3.960 -0.000 0.000 0.180 43 G HA3 0.501 4.461 3.960 -0.000 0.000 0.180 43 G C 0.653 175.632 174.900 0.131 0.000 1.004 43 G CA 0.216 45.310 45.100 -0.010 0.000 0.670 43 G HN 2.233 nan 8.290 nan 0.000 0.496 44 G N -1.154 107.738 108.800 0.153 0.000 3.393 44 G HA2 0.465 4.425 3.960 -0.000 0.000 0.676 44 G HA3 0.465 4.425 3.960 -0.000 0.000 0.676 44 G C 0.865 175.858 174.900 0.155 0.000 1.224 44 G CA 0.773 46.005 45.100 0.220 0.000 1.109 44 G HN 1.701 nan 8.290 nan 0.000 0.519 45 G N 0.709 109.575 108.800 0.110 0.000 2.916 45 G HA2 0.354 4.314 3.960 -0.000 0.000 0.205 45 G HA3 0.354 4.314 3.960 -0.000 0.000 0.205 45 G C 0.493 175.449 174.900 0.094 0.000 1.163 45 G CA 1.176 46.327 45.100 0.086 0.000 0.821 45 G HN 1.462 nan 8.290 nan 0.000 0.515 46 D N -1.093 119.380 120.400 0.121 0.000 4.570 46 D HA 0.016 4.656 4.640 -0.000 0.000 0.218 46 D C -0.309 176.090 176.300 0.164 0.000 1.436 46 D CA -0.867 53.211 54.000 0.129 0.000 0.881 46 D CB -1.273 39.598 40.800 0.118 0.000 1.344 46 D HN 0.067 nan 8.370 nan 0.000 0.934 66 V N 2.242 122.125 119.914 -0.053 0.000 2.488 66 V HA 0.516 4.636 4.120 -0.000 0.000 0.293 66 V C -1.266 174.826 176.094 -0.003 0.000 1.027 66 V CA -0.317 61.966 62.300 -0.028 0.000 0.862 66 V CB 1.305 33.147 31.823 0.031 0.000 1.008 66 V HN 0.660 nan 8.190 nan 0.000 0.428 67 F N 4.110 123.883 119.950 -0.296 0.000 2.308 67 F HA 0.562 5.089 4.527 -0.000 0.000 0.370 67 F C 0.089 175.850 175.800 -0.065 0.000 1.100 67 F CA -0.755 57.120 58.000 -0.207 0.000 1.108 67 F CB 1.835 40.715 39.000 -0.201 0.000 1.293 67 F HN 0.292 nan 8.300 nan 0.000 0.478 68 V N 5.088 125.065 119.914 0.105 0.000 2.349 68 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 68 V C -0.993 175.190 176.094 0.148 0.000 1.014 68 V CA -0.195 62.188 62.300 0.138 0.000 0.826 68 V CB 1.001 32.955 31.823 0.218 0.000 1.009 68 V HN 0.657 nan 8.190 nan 0.000 0.431 69 D N 3.953 124.417 120.400 0.106 0.000 2.392 69 D HA 0.438 5.078 4.640 -0.000 0.000 0.246 69 D C 0.502 176.815 176.300 0.022 0.000 1.013 69 D CA -0.478 53.578 54.000 0.093 0.000 0.993 69 D CB 2.268 43.129 40.800 0.100 0.000 1.219 69 D HN 0.443 nan 8.370 nan 0.000 0.538 70 L N 0.137 121.366 121.223 0.011 0.000 2.664 70 L HA 0.235 4.575 4.340 -0.000 0.000 0.233 70 L C -0.025 176.836 176.870 -0.014 0.000 1.113 70 L CA 0.143 54.956 54.840 -0.046 0.000 0.896 70 L CB 0.222 42.246 42.059 -0.059 0.000 1.163 70 L HN 0.370 nan 8.230 nan 0.000 0.497 71 E N 2.122 122.333 120.200 0.017 0.000 2.267 71 E HA 0.192 4.542 4.350 -0.000 0.000 0.241 71 E C -2.331 174.287 176.600 0.030 0.000 0.950 71 E CA -2.124 54.291 56.400 0.024 0.000 0.776 71 E CB 0.489 30.212 29.700 0.038 0.000 1.207 71 E HN -0.038 nan 8.360 nan 0.000 0.436 72 P HA -0.153 nan 4.420 nan 0.000 0.245 72 P C 0.125 177.439 177.300 0.024 0.000 1.347 72 P CA 0.907 64.020 63.100 0.021 0.000 1.314 72 P CB 0.545 32.250 31.700 0.008 0.000 1.679 73 T N 0.007 114.583 114.554 0.036 0.000 3.939 73 T HA -0.116 4.234 4.350 -0.000 0.000 0.285 73 T C 1.138 175.863 174.700 0.042 0.000 0.828 73 T CA 0.657 62.774 62.100 0.028 0.000 1.205 73 T CB -0.878 68.001 68.868 0.019 0.000 0.943 73 T HN -0.077 nan 8.240 nan 0.000 0.427 74 V N 2.184 122.136 119.914 0.063 0.000 2.490 74 V HA 0.270 4.390 4.120 -0.000 0.000 0.250 74 V C 1.945 178.115 176.094 0.127 0.000 1.061 74 V CA 2.137 64.492 62.300 0.092 0.000 1.064 74 V CB -0.427 31.461 31.823 0.109 0.000 0.670 74 V HN 0.663 nan 8.190 nan 0.000 0.461 75 I N -0.942 119.703 120.570 0.125 0.000 3.858 75 I HA 0.190 4.360 4.170 -0.000 0.000 0.325 75 I C 1.089 177.279 176.117 0.122 0.000 1.403 75 I CA 0.529 61.929 61.300 0.167 0.000 1.169 75 I CB -0.171 37.931 38.000 0.170 0.000 1.077 75 I HN 0.271 nan 8.210 nan 0.000 0.403 76 D N 0.337 120.786 120.400 0.082 0.000 2.474 76 D HA 0.032 4.672 4.640 -0.000 0.000 0.213 76 D C 0.855 177.175 176.300 0.034 0.000 1.120 76 D CA 0.194 54.223 54.000 0.049 0.000 0.836 76 D CB 0.452 41.265 40.800 0.022 0.000 1.019 76 D HN 0.169 nan 8.370 nan 0.000 0.507 77 E N 0.640 120.870 120.200 0.049 0.000 2.594 77 E HA 0.087 4.437 4.350 -0.000 0.000 0.300 77 E C 0.199 176.910 176.600 0.185 0.000 1.568 77 E CA 0.038 56.454 56.400 0.026 0.000 1.811 77 E CB 0.649 30.297 29.700 -0.086 0.000 1.458 77 E HN 0.185 nan 8.360 nan 0.000 0.470 78 V N -0.618 119.356 119.914 0.100 0.000 3.474 78 V HA 0.004 4.124 4.120 -0.000 0.000 0.195 78 V C 1.552 177.669 176.094 0.038 0.000 1.431 78 V CA 0.122 62.455 62.300 0.055 0.000 1.268 78 V CB 0.354 32.206 31.823 0.047 0.000 1.195 78 V HN 0.117 nan 8.190 nan 0.000 0.542 79 R N 1.191 121.718 120.500 0.045 0.000 2.040 79 R HA 0.211 4.551 4.340 -0.000 0.000 0.209 79 R C 0.867 177.177 176.300 0.018 0.000 1.281 79 R CA 1.571 57.691 56.100 0.033 0.000 1.064 79 R CB -0.627 29.695 30.300 0.036 0.000 0.950 79 R HN 0.322 nan 8.270 nan 0.000 0.462 80 T N 0.972 115.535 114.554 0.014 0.000 2.855 80 T HA 0.437 4.786 4.350 -0.000 0.000 0.290 80 T C 0.421 175.116 174.700 -0.008 0.000 0.941 80 T CA 0.585 62.687 62.100 0.003 0.000 1.030 80 T CB 0.437 69.306 68.868 0.002 0.000 0.935 80 T HN 0.629 nan 8.240 nan 0.000 0.564 81 G N 3.075 111.869 108.800 -0.010 0.000 2.284 81 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 81 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 81 G C 0.547 175.440 174.900 -0.011 0.000 1.009 81 G CA 0.266 45.351 45.100 -0.024 0.000 0.625 81 G HN 1.035 nan 8.290 nan 0.000 0.501 82 T N -1.734 112.825 114.554 0.008 0.000 2.274 82 T HA -0.208 4.142 4.350 -0.000 0.000 0.767 82 T C -0.158 174.609 174.700 0.112 0.000 1.005 82 T CA 1.745 63.870 62.100 0.041 0.000 4.044 82 T CB -0.743 68.142 68.868 0.028 0.000 2.315 82 T HN 2.033 nan 8.240 nan 0.000 0.394 83 Y N 1.898 122.167 120.300 -0.052 0.000 2.835 83 Y HA 0.242 4.791 4.550 -0.000 0.000 0.260 83 Y C 0.782 176.641 175.900 -0.068 0.000 0.927 83 Y CA -0.070 58.000 58.100 -0.050 0.000 1.405 83 Y CB -1.129 37.305 38.460 -0.043 0.000 1.146 83 Y HN 0.798 nan 8.280 nan 0.000 0.486 84 R N 0.556 121.124 120.500 0.113 0.000 3.884 84 R HA -0.254 4.086 4.340 -0.000 0.000 0.464 84 R C -0.204 176.058 176.300 -0.063 0.000 0.963 84 R CA 1.883 57.978 56.100 -0.009 0.000 1.408 84 R CB -1.130 29.116 30.300 -0.090 0.000 2.054 84 R HN 0.694 nan 8.270 nan 0.000 0.522 85 Q N -0.777 118.979 119.800 -0.074 0.000 2.943 85 Q HA 0.670 5.010 4.340 -0.000 0.000 0.305 85 Q C -1.532 174.365 176.000 -0.172 0.000 0.873 85 Q CA -1.213 54.512 55.803 -0.130 0.000 0.773 85 Q CB 1.583 30.210 28.738 -0.186 0.000 1.501 85 Q HN 0.063 nan 8.270 nan 0.000 0.442 86 L N 1.871 122.978 121.223 -0.193 0.000 2.676 86 L HA 0.370 4.710 4.340 -0.000 0.000 0.262 86 L C -0.663 176.169 176.870 -0.063 0.000 0.932 86 L CA -0.606 54.141 54.840 -0.156 0.000 0.932 86 L CB 1.493 43.537 42.059 -0.026 0.000 1.355 86 L HN 0.917 nan 8.230 nan 0.000 0.421 87 F N 1.919 121.772 119.950 -0.161 0.000 2.049 87 F HA 0.148 4.675 4.527 -0.000 0.000 0.288 87 F C 0.887 176.639 175.800 -0.080 0.000 1.141 87 F CA 0.064 57.983 58.000 -0.134 0.000 1.165 87 F CB -0.108 38.759 39.000 -0.221 0.000 1.012 87 F HN 0.456 nan 8.300 nan 0.000 0.475 88 H N 1.674 120.833 119.070 0.148 0.000 2.750 88 H HA 0.238 4.794 4.556 -0.000 0.000 0.261 88 H C -2.748 172.524 175.328 -0.094 0.000 1.387 88 H CA -2.867 53.160 56.048 -0.035 0.000 1.557 88 H CB 0.637 30.339 29.762 -0.101 0.000 1.756 88 H HN -0.111 nan 8.280 nan 0.000 0.580 89 P HA -0.063 nan 4.420 nan 0.000 0.227 89 P C 0.718 178.087 177.300 0.115 0.000 1.036 89 P CA 1.012 64.170 63.100 0.097 0.000 1.080 89 P CB 0.422 32.159 31.700 0.062 0.000 1.046 90 E N 2.551 122.750 120.200 -0.002 0.000 1.143 90 E HA -0.081 4.269 4.350 -0.000 0.000 0.207 90 E C 0.960 177.476 176.600 -0.139 0.000 1.025 90 E CA 0.258 56.621 56.400 -0.061 0.000 0.914 90 E CB -0.757 28.889 29.700 -0.091 0.000 4.858 90 E HN 0.560 nan 8.360 nan 0.000 0.607 91 Q N 1.380 121.043 119.800 -0.228 0.000 2.322 91 Q HA 0.138 4.478 4.340 -0.000 0.000 0.203 91 Q C -0.071 175.784 176.000 -0.241 0.000 0.923 91 Q CA 0.164 55.803 55.803 -0.273 0.000 0.949 91 Q CB 0.042 28.532 28.738 -0.413 0.000 1.039 91 Q HN 0.087 nan 8.270 nan 0.000 0.496 92 L N 1.800 122.921 121.223 -0.171 0.000 2.506 92 L HA 0.429 4.769 4.340 -0.000 0.000 0.247 92 L C -0.286 176.583 176.870 -0.001 0.000 1.141 92 L CA -0.458 54.345 54.840 -0.061 0.000 0.973 92 L CB 0.600 42.618 42.059 -0.069 0.000 1.319 92 L HN 0.081 nan 8.230 nan 0.000 0.455 93 I N 0.735 121.311 120.570 0.011 0.000 3.003 93 I HA 0.166 4.335 4.170 -0.000 0.000 0.294 93 I C 0.940 177.068 176.117 0.019 0.000 1.237 93 I CA 0.978 62.285 61.300 0.011 0.000 1.417 93 I CB 0.604 38.618 38.000 0.024 0.000 1.340 93 I HN 0.600 nan 8.210 nan 0.000 0.594 94 T N 2.966 117.518 114.554 -0.003 0.000 2.886 94 T HA 0.603 4.952 4.350 -0.000 0.000 0.330 94 T C -0.289 174.393 174.700 -0.029 0.000 1.488 94 T CA -0.140 61.956 62.100 -0.007 0.000 1.054 94 T CB 1.281 70.156 68.868 0.013 0.000 1.348 94 T HN 0.794 nan 8.240 nan 0.000 0.489 95 G N 1.408 110.185 108.800 -0.038 0.000 3.194 95 G HA2 0.572 4.531 3.960 -0.000 0.000 0.160 95 G HA3 0.572 4.531 3.960 -0.000 0.000 0.160 95 G C 0.166 175.051 174.900 -0.025 0.000 1.267 95 G CA 0.159 45.231 45.100 -0.045 0.000 0.962 95 G HN 0.809 nan 8.290 nan 0.000 0.612 96 K N -0.933 119.453 120.400 -0.024 0.000 2.711 96 K HA 0.076 4.396 4.320 -0.000 0.000 0.197 96 K C 0.047 176.642 176.600 -0.009 0.000 1.535 96 K CA 0.011 56.290 56.287 -0.012 0.000 1.170 96 K CB 0.377 32.871 32.500 -0.010 0.000 1.596 96 K HN 0.364 nan 8.250 nan 0.000 0.584 97 E N 2.834 123.026 120.200 -0.014 0.000 2.251 97 E HA -0.144 4.206 4.350 -0.000 0.000 0.254 97 E C -0.534 176.065 176.600 -0.001 0.000 1.191 97 E CA 0.877 57.273 56.400 -0.006 0.000 1.026 97 E CB -0.512 29.180 29.700 -0.013 0.000 1.095 97 E HN 0.281 nan 8.360 nan 0.000 0.446 98 D N 1.225 121.628 120.400 0.005 0.000 6.561 98 D HA -0.311 4.329 4.640 -0.000 0.000 0.194 98 D C 0.844 177.152 176.300 0.014 0.000 1.820 98 D CA 2.987 56.993 54.000 0.010 0.000 0.851 98 D CB -0.010 40.797 40.800 0.012 0.000 0.789 98 D HN 0.687 nan 8.370 nan 0.000 0.761 99 A N -2.776 120.052 122.820 0.013 0.000 4.422 99 A HA 0.805 5.125 4.320 -0.000 0.000 0.098 99 A C -0.285 177.313 177.584 0.023 0.000 1.323 99 A CA 0.582 52.630 52.037 0.018 0.000 2.314 99 A CB -0.204 18.808 19.000 0.020 0.000 2.799 99 A HN 0.762 nan 8.150 nan 0.000 1.229 100 A N -1.530 121.309 122.820 0.032 0.000 3.291 100 A HA 0.518 4.838 4.320 -0.000 0.000 0.090 100 A C 0.291 177.910 177.584 0.058 0.000 1.367 100 A CA 1.359 53.429 52.037 0.056 0.000 1.696 100 A CB -0.889 18.153 19.000 0.070 0.000 1.578 100 A HN 2.339 nan 8.150 nan 0.000 0.693 101 N N -0.166 118.581 118.700 0.078 0.000 2.929 101 N HA -0.138 4.602 4.740 -0.000 0.000 0.246 101 N C -0.654 175.043 175.510 0.311 0.000 1.111 101 N CA 0.967 54.079 53.050 0.103 0.000 0.679 101 N CB -1.514 37.004 38.487 0.052 0.000 1.008 101 N HN 0.609 nan 8.380 nan 0.000 0.559 102 N N 0.160 119.120 118.700 0.434 0.000 2.577 102 N HA 0.042 4.782 4.740 -0.000 0.000 0.285 102 N C -0.012 176.031 175.510 0.888 0.000 1.658 102 N CA 0.032 53.417 53.050 0.559 0.000 0.865 102 N CB 0.309 38.942 38.487 0.243 0.000 1.419 102 N HN 0.374 nan 8.380 nan 0.000 0.495 103 Y N 1.409 122.255 120.300 0.909 0.000 2.576 103 Y HA -0.537 4.013 4.550 -0.000 0.000 0.490 103 Y C 2.109 178.323 175.900 0.523 0.000 0.843 103 Y CA 2.694 61.155 58.100 0.602 0.000 3.428 103 Y CB -0.997 37.804 38.460 0.567 0.000 0.777 103 Y HN 0.269 nan 8.280 nan 0.000 0.568 104 A N 0.572 123.675 122.820 0.472 0.000 1.915 104 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 104 A C 1.687 179.510 177.584 0.397 0.000 1.198 104 A CA 1.801 54.174 52.037 0.561 0.000 0.647 104 A CB -0.698 18.642 19.000 0.568 0.000 0.825 104 A HN 0.464 nan 8.150 nan 0.000 0.456 105 R N 0.372 121.086 120.500 0.356 0.000 2.853 105 R HA 0.238 4.578 4.340 -0.000 0.000 0.238 105 R C 0.779 177.196 176.300 0.194 0.000 1.538 105 R CA 0.855 57.101 56.100 0.244 0.000 1.166 105 R CB -1.185 29.250 30.300 0.225 0.000 1.201 105 R HN 0.842 nan 8.270 nan 0.000 0.606 106 G N 0.960 109.855 108.800 0.158 0.000 2.551 106 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.186 106 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.186 106 G C 0.591 175.568 174.900 0.127 0.000 1.002 106 G CA 0.147 45.316 45.100 0.115 0.000 0.723 106 G HN 0.649 nan 8.290 nan 0.000 0.481 107 H N -1.253 117.786 119.070 -0.051 0.000 2.506 107 H HA 0.515 5.071 4.556 -0.000 0.000 0.289 107 H C 1.678 176.886 175.328 -0.201 0.000 1.009 107 H CA 1.271 57.169 56.048 -0.250 0.000 1.303 107 H CB 0.404 29.610 29.762 -0.926 0.000 1.453 107 H HN 0.437 nan 8.280 nan 0.000 0.526 108 Y N -0.275 120.023 120.300 -0.004 0.000 2.756 108 Y HA 0.079 4.629 4.550 -0.000 0.000 0.131 108 Y C 2.646 178.552 175.900 0.009 0.000 0.878 108 Y CA 0.516 58.622 58.100 0.010 0.000 1.735 108 Y CB -0.789 37.718 38.460 0.079 0.000 1.144 108 Y HN 0.195 nan 8.280 nan 0.000 0.356 109 T N 0.484 115.184 114.554 0.244 0.000 1.944 109 T HA -0.419 3.931 4.350 -0.000 0.000 0.155 109 T C 1.631 176.375 174.700 0.073 0.000 1.860 109 T CA 2.533 64.706 62.100 0.121 0.000 0.978 109 T CB -1.323 67.611 68.868 0.110 0.000 0.826 109 T HN 0.358 nan 8.240 nan 0.000 0.400 110 I N 2.115 122.718 120.570 0.055 0.000 2.099 110 I HA -0.059 4.111 4.170 -0.000 0.000 0.239 110 I C 3.200 179.288 176.117 -0.048 0.000 1.066 110 I CA 1.690 62.989 61.300 -0.002 0.000 1.324 110 I CB -1.476 36.516 38.000 -0.013 0.000 1.037 110 I HN 0.700 nan 8.210 nan 0.000 0.401 111 G N 1.488 110.264 108.800 -0.041 0.000 2.766 111 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 111 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 111 G C 1.560 176.437 174.900 -0.039 0.000 1.225 111 G CA 1.078 46.137 45.100 -0.068 0.000 0.784 111 G HN 0.229 nan 8.290 nan 0.000 0.631 112 K N 0.703 121.108 120.400 0.008 0.000 2.385 112 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 112 K C 2.189 178.789 176.600 -0.000 0.000 1.044 112 K CA 1.345 57.642 56.287 0.017 0.000 0.933 112 K CB -0.142 32.381 32.500 0.038 0.000 0.744 112 K HN 0.466 nan 8.250 nan 0.000 0.479 113 E N 0.109 120.288 120.200 -0.034 0.000 2.038 113 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 113 E C 0.973 177.535 176.600 -0.062 0.000 0.967 113 E CA 0.451 56.826 56.400 -0.042 0.000 0.816 113 E CB 0.105 29.777 29.700 -0.047 0.000 0.784 113 E HN 0.239 nan 8.360 nan 0.000 0.456 114 I N 2.288 122.773 120.570 -0.141 0.000 2.268 114 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 114 I C 0.775 176.795 176.117 -0.162 0.000 1.125 114 I CA 0.105 61.307 61.300 -0.162 0.000 1.236 114 I CB 0.796 38.649 38.000 -0.246 0.000 1.469 114 I HN 0.064 nan 8.210 nan 0.000 0.512 115 I N 2.569 123.172 120.570 0.054 0.000 5.001 115 I HA 0.078 4.248 4.170 -0.000 0.000 0.386 115 I C 0.167 176.359 176.117 0.124 0.000 1.130 115 I CA 0.590 62.045 61.300 0.258 0.000 1.476 115 I CB 0.647 38.819 38.000 0.287 0.000 2.107 115 I HN 0.329 nan 8.210 nan 0.000 0.683 116 D N 0.527 120.965 120.400 0.063 0.000 2.433 116 D HA 0.244 4.884 4.640 -0.000 0.000 0.211 116 D C 1.630 177.949 176.300 0.032 0.000 1.114 116 D CA 0.215 54.238 54.000 0.038 0.000 0.837 116 D CB 1.322 42.134 40.800 0.021 0.000 0.984 116 D HN 0.222 nan 8.370 nan 0.000 0.505 117 L N -0.349 120.895 121.223 0.035 0.000 2.537 117 L HA 0.120 4.459 4.340 -0.000 0.000 0.224 117 L C 1.479 178.374 176.870 0.041 0.000 1.065 117 L CA 0.287 55.140 54.840 0.023 0.000 0.860 117 L CB 0.522 42.584 42.059 0.005 0.000 1.086 117 L HN -0.083 nan 8.230 nan 0.000 0.482 118 V N -0.277 119.683 119.914 0.076 0.000 2.446 118 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 118 V C 2.115 178.259 176.094 0.084 0.000 1.039 118 V CA 1.179 63.542 62.300 0.106 0.000 1.045 118 V CB -0.049 31.913 31.823 0.232 0.000 0.681 118 V HN 0.290 nan 8.190 nan 0.000 0.459 119 L N 0.509 121.777 121.223 0.075 0.000 2.291 119 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 119 L C 1.970 178.879 176.870 0.066 0.000 1.120 119 L CA 1.754 56.626 54.840 0.053 0.000 0.799 119 L CB -0.364 41.709 42.059 0.023 0.000 0.925 119 L HN 0.409 nan 8.230 nan 0.000 0.446 120 D N -0.783 119.649 120.400 0.053 0.000 2.149 120 D HA -0.182 4.457 4.640 -0.000 0.000 0.206 120 D C 2.310 178.641 176.300 0.052 0.000 0.967 120 D CA 0.995 55.023 54.000 0.046 0.000 0.848 120 D CB 0.133 40.950 40.800 0.028 0.000 0.998 120 D HN 0.153 nan 8.370 nan 0.000 0.474 121 R N 0.157 120.683 120.500 0.042 0.000 2.088 121 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 121 R C 2.588 178.921 176.300 0.054 0.000 1.136 121 R CA 1.596 57.712 56.100 0.026 0.000 0.926 121 R CB -0.587 29.720 30.300 0.011 0.000 0.837 121 R HN 0.202 nan 8.270 nan 0.000 0.429 122 I N 0.552 121.176 120.570 0.090 0.000 2.074 122 I HA -0.413 3.757 4.170 -0.000 0.000 0.238 122 I C 2.757 178.989 176.117 0.192 0.000 1.037 122 I CA 1.571 62.964 61.300 0.154 0.000 1.301 122 I CB -0.424 37.692 38.000 0.194 0.000 1.016 122 I HN 0.308 nan 8.210 nan 0.000 0.400 123 R N 1.631 122.274 120.500 0.239 0.000 2.133 123 R HA -0.176 4.164 4.340 -0.000 0.000 0.247 123 R C 1.119 177.513 176.300 0.157 0.000 1.151 123 R CA 1.560 57.829 56.100 0.282 0.000 0.971 123 R CB -0.329 30.095 30.300 0.207 0.000 0.866 123 R HN 0.389 nan 8.270 nan 0.000 0.447 124 K N 0.676 121.133 120.400 0.095 0.000 3.226 124 K HA 0.098 4.418 4.320 -0.000 0.000 0.268 124 K C 0.826 177.441 176.600 0.024 0.000 1.217 124 K CA -0.050 56.267 56.287 0.049 0.000 1.242 124 K CB 0.202 32.717 32.500 0.026 0.000 1.389 124 K HN 0.203 nan 8.250 nan 0.000 0.406 125 L N -2.030 119.214 121.223 0.036 0.000 1.465 125 L HA 0.093 4.433 4.340 -0.000 0.000 0.144 125 L C 1.023 177.890 176.870 -0.005 0.000 1.333 125 L CA 0.407 55.250 54.840 0.005 0.000 1.203 125 L CB -0.377 41.685 42.059 0.004 0.000 2.504 125 L HN 0.153 nan 8.230 nan 0.000 0.485 126 A N -0.391 122.435 122.820 0.010 0.000 2.248 126 A HA -0.034 4.286 4.320 -0.000 0.000 0.210 126 A C -0.137 177.420 177.584 -0.045 0.000 1.174 126 A CA 1.435 53.407 52.037 -0.107 0.000 0.750 126 A CB -0.622 18.288 19.000 -0.150 0.000 0.780 126 A HN 0.558 nan 8.150 nan 0.000 0.478 127 D N -0.934 119.486 120.400 0.033 0.000 2.886 127 D HA 0.387 5.027 4.640 -0.000 0.000 0.355 127 D C -0.494 175.822 176.300 0.028 0.000 1.274 127 D CA 0.020 54.052 54.000 0.053 0.000 0.836 127 D CB 0.624 41.488 40.800 0.107 0.000 1.109 127 D HN 0.229 nan 8.370 nan 0.000 0.488 128 Q N 0.430 120.233 119.800 0.005 0.000 2.271 128 Q HA 0.494 4.834 4.340 -0.000 0.000 0.268 128 Q C -1.328 174.672 176.000 -0.001 0.000 1.021 128 Q CA -0.462 55.343 55.803 0.004 0.000 0.802 128 Q CB 1.197 29.935 28.738 -0.000 0.000 1.282 128 Q HN 0.332 nan 8.270 nan 0.000 0.431 129 C N 3.015 122.318 119.300 0.005 0.000 1.470 129 C HA -0.120 4.340 4.460 -0.000 0.000 0.220 129 C C 0.340 175.330 174.990 -0.000 0.000 0.693 129 C CA 0.650 59.671 59.018 0.005 0.000 3.299 129 C CB -2.030 25.713 27.740 0.005 0.000 1.904 129 C HN 0.936 nan 8.230 nan 0.000 0.274 130 T N 2.413 116.970 114.554 0.004 0.000 2.882 130 T HA 0.325 4.675 4.350 -0.000 0.000 0.330 130 T C 1.006 175.704 174.700 -0.003 0.000 1.075 130 T CA 1.210 63.312 62.100 0.005 0.000 1.129 130 T CB 0.263 69.135 68.868 0.008 0.000 1.071 130 T HN 2.593 nan 8.240 nan 0.000 0.531 131 G N 1.559 110.359 108.800 -0.001 0.000 2.883 131 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 131 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 131 G C 0.133 175.015 174.900 -0.030 0.000 0.908 131 G CA 0.037 45.132 45.100 -0.008 0.000 0.978 131 G HN 0.763 nan 8.290 nan 0.000 0.365 132 L N 2.087 123.283 121.223 -0.044 0.000 2.040 132 L HA 0.376 4.716 4.340 -0.000 0.000 0.208 132 L C 1.385 178.186 176.870 -0.115 0.000 1.186 132 L CA 1.118 55.892 54.840 -0.109 0.000 1.017 132 L CB -0.161 41.808 42.059 -0.150 0.000 1.011 132 L HN 0.869 nan 8.230 nan 0.000 0.561 133 Q N 0.078 119.809 119.800 -0.115 0.000 2.352 133 Q HA 0.020 4.360 4.340 -0.000 0.000 0.335 133 Q C -0.420 175.507 176.000 -0.121 0.000 1.313 133 Q CA 0.347 56.103 55.803 -0.077 0.000 0.836 133 Q CB -2.097 26.621 28.738 -0.033 0.000 1.020 133 Q HN 0.837 nan 8.270 nan 0.000 0.322 134 G N 0.749 109.449 108.800 -0.166 0.000 2.453 134 G HA2 0.291 4.251 3.960 -0.000 0.000 0.665 134 G HA3 0.291 4.251 3.960 -0.000 0.000 0.665 134 G C -1.508 173.162 174.900 -0.382 0.000 1.411 134 G CA -1.034 43.968 45.100 -0.164 0.000 0.889 134 G HN 0.351 nan 8.290 nan 0.000 0.651 135 F N 0.927 120.869 119.950 -0.013 0.000 3.395 135 F HA 0.480 5.007 4.527 -0.000 0.000 0.382 135 F C 0.302 176.114 175.800 0.019 0.000 1.264 135 F CA -0.889 57.110 58.000 -0.003 0.000 1.277 135 F CB 2.037 41.022 39.000 -0.025 0.000 1.780 135 F HN 0.433 nan 8.300 nan 0.000 0.691 136 S N 2.581 118.434 115.700 0.255 0.000 2.409 136 S HA 0.394 4.864 4.470 -0.000 0.000 0.308 136 S C -0.132 174.592 174.600 0.205 0.000 1.080 136 S CA -0.393 57.909 58.200 0.170 0.000 1.081 136 S CB 0.552 63.862 63.200 0.182 0.000 1.009 136 S HN 0.243 nan 8.310 nan 0.000 0.502 137 V N 5.823 125.799 119.914 0.103 0.000 2.356 137 V HA 0.239 4.359 4.120 -0.000 0.000 0.258 137 V C -0.226 175.918 176.094 0.084 0.000 1.065 137 V CA -0.330 62.029 62.300 0.097 0.000 0.935 137 V CB -0.483 31.321 31.823 -0.031 0.000 1.061 137 V HN 0.677 nan 8.190 nan 0.000 0.484 138 F N 5.169 125.179 119.950 0.101 0.000 2.472 138 F HA 0.284 4.811 4.527 -0.000 0.000 0.364 138 F C 0.973 176.838 175.800 0.108 0.000 1.090 138 F CA 0.416 58.451 58.000 0.059 0.000 1.188 138 F CB 0.282 39.133 39.000 -0.248 0.000 1.105 138 F HN 0.588 nan 8.300 nan 0.000 0.536 139 H N 1.743 120.907 119.070 0.156 0.000 4.661 139 H HA 0.541 5.097 4.556 -0.000 0.000 0.141 139 H C -0.415 174.945 175.328 0.054 0.000 1.436 139 H CA 0.197 56.281 56.048 0.059 0.000 1.052 139 H CB 1.125 30.853 29.762 -0.055 0.000 1.383 139 H HN 0.484 nan 8.280 nan 0.000 0.422 140 S N 0.007 115.579 115.700 -0.213 0.000 2.721 140 S HA -0.010 4.460 4.470 -0.000 0.000 0.544 140 S C -0.749 173.595 174.600 -0.428 0.000 0.697 140 S CA -0.097 57.948 58.200 -0.258 0.000 1.573 140 S CB -2.272 60.914 63.200 -0.023 0.000 1.130 140 S HN 0.619 nan 8.310 nan 0.000 0.465 141 F N 0.583 120.262 119.950 -0.452 0.000 2.483 141 F HA 0.895 5.422 4.527 -0.000 0.000 0.329 141 F C 1.246 176.925 175.800 -0.201 0.000 1.064 141 F CA -0.652 57.133 58.000 -0.359 0.000 0.986 141 F CB 1.572 40.404 39.000 -0.280 0.000 1.218 141 F HN 1.577 nan 8.300 nan 0.000 0.484 142 G N 0.458 109.265 108.800 0.011 0.000 2.147 142 G HA2 0.161 4.120 3.960 -0.000 0.000 0.128 142 G HA3 0.161 4.120 3.960 -0.000 0.000 0.128 142 G C 0.030 174.815 174.900 -0.191 0.000 1.026 142 G CA -0.383 44.681 45.100 -0.059 0.000 0.693 142 G HN 1.641 nan 8.290 nan 0.000 0.499 143 G N -0.456 108.076 108.800 -0.447 0.000 5.374 143 G HA2 0.663 4.623 3.960 -0.000 0.000 0.198 143 G HA3 0.663 4.623 3.960 -0.000 0.000 0.198 143 G C 1.117 175.782 174.900 -0.391 0.000 0.812 143 G CA 1.484 46.297 45.100 -0.478 0.000 0.614 143 G HN 1.899 nan 8.290 nan 0.000 0.357 144 G N 0.022 108.489 108.800 -0.556 0.000 2.595 144 G HA2 0.266 4.225 3.960 -0.000 0.000 0.382 144 G HA3 0.266 4.225 3.960 -0.000 0.000 0.382 144 G C 1.312 176.241 174.900 0.048 0.000 1.327 144 G CA 1.943 46.988 45.100 -0.091 0.000 0.916 144 G HN 2.322 nan 8.290 nan 0.000 0.547 145 T N -2.357 112.270 114.554 0.122 0.000 13.499 145 T HA -0.074 4.276 4.350 -0.000 0.000 0.419 145 T C 3.104 177.958 174.700 0.257 0.000 1.441 145 T CA 3.809 66.000 62.100 0.151 0.000 2.353 145 T CB -1.562 67.359 68.868 0.088 0.000 2.795 145 T HN 2.591 nan 8.240 nan 0.000 0.547 146 G N 0.204 109.127 108.800 0.205 0.000 3.124 146 G HA2 0.401 4.361 3.960 -0.000 0.000 0.212 146 G HA3 0.401 4.361 3.960 -0.000 0.000 0.212 146 G C 1.535 176.636 174.900 0.335 0.000 1.181 146 G CA 1.669 46.930 45.100 0.269 0.000 0.803 146 G HN 1.278 nan 8.290 nan 0.000 0.529 147 S N -1.409 114.449 115.700 0.264 0.000 2.670 147 S HA 0.258 4.728 4.470 -0.000 0.000 0.241 147 S C 2.040 176.913 174.600 0.455 0.000 1.077 147 S CA 1.093 59.460 58.200 0.278 0.000 0.899 147 S CB 0.200 63.387 63.200 -0.023 0.000 0.835 147 S HN 0.314 nan 8.310 nan 0.000 0.481 148 G N -0.313 108.740 108.800 0.422 0.000 2.748 148 G HA2 0.141 4.101 3.960 -0.000 0.000 0.204 148 G HA3 0.141 4.101 3.960 -0.000 0.000 0.204 148 G C 0.991 176.115 174.900 0.374 0.000 1.095 148 G CA -0.013 45.380 45.100 0.489 0.000 0.775 148 G HN 0.506 nan 8.290 nan 0.000 0.531 149 F N 1.889 121.914 119.950 0.126 0.000 2.325 149 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 149 F C 2.633 178.422 175.800 -0.018 0.000 1.090 149 F CA 1.678 59.682 58.000 0.008 0.000 1.392 149 F CB 0.393 39.395 39.000 0.003 0.000 1.053 149 F HN 0.153 nan 8.300 nan 0.000 0.521 150 T N -1.738 112.672 114.554 -0.240 0.000 3.043 150 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 150 T C 1.918 176.413 174.700 -0.342 0.000 1.094 150 T CA 1.287 63.103 62.100 -0.474 0.000 1.127 150 T CB -0.418 68.149 68.868 -0.502 0.000 0.905 150 T HN 0.262 nan 8.240 nan 0.000 0.490 151 S N 1.091 116.798 115.700 0.012 0.000 2.442 151 S HA 0.025 4.495 4.470 -0.000 0.000 0.236 151 S C 1.637 176.367 174.600 0.217 0.000 1.007 151 S CA 1.128 59.456 58.200 0.214 0.000 0.965 151 S CB -0.297 63.420 63.200 0.863 0.000 0.773 151 S HN 0.509 nan 8.310 nan 0.000 0.504 152 L N 0.534 121.713 121.223 -0.073 0.000 2.349 152 L HA 0.389 4.729 4.340 -0.000 0.000 0.200 152 L C 1.798 178.466 176.870 -0.336 0.000 1.064 152 L CA 0.795 55.478 54.840 -0.261 0.000 0.821 152 L CB -0.883 40.893 42.059 -0.471 0.000 1.027 152 L HN 0.152 nan 8.230 nan 0.000 0.476 153 L N 0.149 121.040 121.223 -0.553 0.000 1.976 153 L HA -0.296 4.044 4.340 -0.000 0.000 0.223 153 L C 2.487 179.113 176.870 -0.408 0.000 1.081 153 L CA 2.608 57.112 54.840 -0.559 0.000 0.784 153 L CB -0.688 40.947 42.059 -0.707 0.000 0.896 153 L HN 0.322 nan 8.230 nan 0.000 0.438 154 M N -1.400 117.912 119.600 -0.480 0.000 2.080 154 M HA -0.234 4.246 4.480 -0.000 0.000 0.260 154 M C 2.252 178.380 176.300 -0.287 0.000 1.068 154 M CA 1.799 56.803 55.300 -0.493 0.000 1.109 154 M CB -1.384 30.601 32.600 -1.025 0.000 1.342 154 M HN 0.305 nan 8.290 nan 0.000 0.405 155 E N 0.414 120.480 120.200 -0.224 0.000 2.273 155 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 155 E C 2.082 178.632 176.600 -0.084 0.000 1.002 155 E CA 1.221 57.572 56.400 -0.081 0.000 0.828 155 E CB 0.112 29.822 29.700 0.016 0.000 0.747 155 E HN 0.272 nan 8.360 nan 0.000 0.491 156 R N -0.595 119.823 120.500 -0.136 0.000 2.055 156 R HA 0.074 4.414 4.340 -0.000 0.000 0.221 156 R C 2.531 178.758 176.300 -0.121 0.000 1.154 156 R CA 0.768 56.798 56.100 -0.117 0.000 0.975 156 R CB -0.980 29.242 30.300 -0.129 0.000 0.869 156 R HN 0.254 nan 8.270 nan 0.000 0.437 157 L N 1.623 122.757 121.223 -0.149 0.000 1.978 157 L HA -0.247 4.093 4.340 -0.000 0.000 0.218 157 L C 2.577 179.433 176.870 -0.024 0.000 1.075 157 L CA 2.130 56.916 54.840 -0.090 0.000 0.767 157 L CB -1.046 40.857 42.059 -0.261 0.000 0.890 157 L HN 0.270 nan 8.230 nan 0.000 0.434 158 S N -0.917 114.767 115.700 -0.027 0.000 2.461 158 S HA -0.146 4.324 4.470 -0.000 0.000 0.246 158 S C 1.721 176.320 174.600 -0.002 0.000 1.007 158 S CA 1.379 59.594 58.200 0.025 0.000 0.976 158 S CB -0.789 62.433 63.200 0.036 0.000 0.763 158 S HN 0.242 nan 8.310 nan 0.000 0.508 159 V N 1.583 121.468 119.914 -0.048 0.000 3.052 159 V HA 0.076 4.196 4.120 -0.000 0.000 0.254 159 V C 0.788 176.810 176.094 -0.119 0.000 1.100 159 V CA 1.217 63.479 62.300 -0.063 0.000 1.112 159 V CB -0.252 31.534 31.823 -0.062 0.000 0.738 159 V HN 0.499 nan 8.190 nan 0.000 0.469 160 D N -1.602 118.665 120.400 -0.222 0.000 2.673 160 D HA 0.212 4.852 4.640 -0.000 0.000 0.278 160 D C -0.545 175.288 176.300 -0.780 0.000 1.393 160 D CA 0.071 53.800 54.000 -0.450 0.000 0.805 160 D CB 1.030 41.493 40.800 -0.561 0.000 1.110 160 D HN 0.464 nan 8.370 nan 0.000 0.476 161 Y N -0.875 119.468 120.300 0.071 0.000 3.159 161 Y HA 0.161 4.711 4.550 -0.000 0.000 0.294 161 Y C 1.933 177.892 175.900 0.097 0.000 1.027 161 Y CA -0.817 57.357 58.100 0.123 0.000 1.298 161 Y CB 0.044 38.659 38.460 0.259 0.000 1.336 161 Y HN 0.017 nan 8.280 nan 0.000 0.597 162 G N 0.871 109.758 108.800 0.145 0.000 2.597 162 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.222 162 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.222 162 G C 1.690 176.655 174.900 0.109 0.000 1.135 162 G CA 1.549 46.711 45.100 0.104 0.000 0.759 162 G HN 0.351 nan 8.290 nan 0.000 0.595 163 K N -0.178 120.291 120.400 0.116 0.000 2.555 163 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 163 K C 0.618 177.279 176.600 0.103 0.000 1.032 163 K CA 0.118 56.461 56.287 0.093 0.000 1.004 163 K CB -0.003 32.546 32.500 0.081 0.000 0.804 163 K HN 0.154 nan 8.250 nan 0.000 0.496 164 K N -0.080 120.412 120.400 0.153 0.000 2.123 164 K HA 0.170 4.490 4.320 -0.000 0.000 0.259 164 K C -0.635 176.045 176.600 0.132 0.000 0.960 164 K CA -0.382 55.987 56.287 0.136 0.000 0.872 164 K CB 1.857 34.462 32.500 0.175 0.000 1.079 164 K HN -0.137 nan 8.250 nan 0.000 0.440 165 S N 1.545 117.298 115.700 0.089 0.000 2.669 165 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 165 S C -1.096 173.561 174.600 0.095 0.000 1.225 165 S CA -0.557 57.681 58.200 0.063 0.000 0.991 165 S CB 0.393 63.612 63.200 0.032 0.000 0.987 165 S HN 0.450 nan 8.310 nan 0.000 0.552 166 K N 1.293 121.707 120.400 0.023 0.000 2.513 166 K HA 0.523 4.842 4.320 -0.000 0.000 0.251 166 K C -1.785 174.746 176.600 -0.116 0.000 0.939 166 K CA -0.566 55.739 56.287 0.029 0.000 0.793 166 K CB 1.681 34.225 32.500 0.073 0.000 1.241 166 K HN 0.310 nan 8.250 nan 0.000 0.431 167 L N 2.053 123.205 121.223 -0.118 0.000 2.319 167 L HA 0.494 4.834 4.340 -0.000 0.000 0.267 167 L C -0.914 175.799 176.870 -0.262 0.000 1.011 167 L CA -0.224 54.449 54.840 -0.278 0.000 0.818 167 L CB 1.759 43.624 42.059 -0.323 0.000 1.316 167 L HN 0.688 nan 8.230 nan 0.000 0.432 168 E N 0.932 120.888 120.200 -0.407 0.000 2.349 168 E HA 0.265 4.614 4.350 -0.000 0.000 0.290 168 E C -1.558 174.813 176.600 -0.382 0.000 0.901 168 E CA -0.426 55.797 56.400 -0.295 0.000 0.800 168 E CB 0.624 30.235 29.700 -0.148 0.000 1.303 168 E HN 0.217 nan 8.360 nan 0.000 0.397 169 F N 2.425 122.231 119.950 -0.239 0.000 2.573 169 F HA 0.161 4.688 4.527 -0.000 0.000 0.349 169 F C 0.583 176.345 175.800 -0.063 0.000 1.213 169 F CA -0.550 57.356 58.000 -0.155 0.000 1.300 169 F CB 0.626 39.415 39.000 -0.352 0.000 1.661 169 F HN 0.399 nan 8.300 nan 0.000 0.616 170 S N 1.242 116.933 115.700 -0.014 0.000 2.465 170 S HA 0.323 4.793 4.470 -0.000 0.000 0.280 170 S C -0.092 174.384 174.600 -0.206 0.000 1.232 170 S CA -0.809 57.275 58.200 -0.194 0.000 1.066 170 S CB 0.044 62.937 63.200 -0.512 0.000 0.929 170 S HN 0.255 nan 8.310 nan 0.000 0.494 171 I N 4.372 124.888 120.570 -0.090 0.000 2.578 171 I HA 0.107 4.277 4.170 -0.000 0.000 0.286 171 I C 0.262 176.525 176.117 0.242 0.000 1.126 171 I CA -0.075 61.273 61.300 0.081 0.000 1.380 171 I CB -0.732 37.319 38.000 0.085 0.000 1.408 171 I HN 0.686 nan 8.210 nan 0.000 0.532 172 Y N 9.881 130.353 120.300 0.287 0.000 2.346 172 Y HA 0.332 4.882 4.550 -0.000 0.000 0.330 172 Y C -1.906 174.151 175.900 0.262 0.000 1.178 172 Y CA -2.196 56.245 58.100 0.568 0.000 1.331 172 Y CB 0.428 39.139 38.460 0.418 0.000 1.253 172 Y HN 0.478 nan 8.280 nan 0.000 0.529 173 P HA 0.038 nan 4.420 nan 0.000 0.270 173 P C -1.526 175.777 177.300 0.006 0.000 1.221 173 P CA -0.004 63.020 63.100 -0.126 0.000 0.788 173 P CB 0.627 32.102 31.700 -0.376 0.000 0.904 174 A N 2.707 125.491 122.820 -0.061 0.000 2.273 174 A HA 0.489 4.809 4.320 -0.000 0.000 0.315 174 A C -1.656 175.857 177.584 -0.117 0.000 1.256 174 A CA -1.867 50.101 52.037 -0.115 0.000 0.851 174 A CB 0.505 19.268 19.000 -0.396 0.000 1.172 174 A HN 0.255 nan 8.150 nan 0.000 0.508 175 P HA -0.289 nan 4.420 nan 0.000 0.220 175 P C 1.129 178.393 177.300 -0.059 0.000 1.144 175 P CA 1.809 64.890 63.100 -0.032 0.000 0.808 175 P CB 0.037 31.740 31.700 0.005 0.000 0.763 176 Q N -0.908 118.824 119.800 -0.115 0.000 2.491 176 Q HA 0.078 4.418 4.340 -0.000 0.000 0.214 176 Q C -0.079 175.881 176.000 -0.067 0.000 0.970 176 Q CA -0.076 55.670 55.803 -0.096 0.000 0.960 176 Q CB -0.708 27.926 28.738 -0.174 0.000 0.996 176 Q HN -0.105 nan 8.270 nan 0.000 0.524 177 V N 1.086 120.958 119.914 -0.071 0.000 5.063 177 V HA -0.239 3.881 4.120 -0.000 0.000 0.404 177 V C -0.161 175.911 176.094 -0.036 0.000 0.691 177 V CA 1.144 63.408 62.300 -0.060 0.000 1.536 177 V CB -1.338 30.455 31.823 -0.049 0.000 1.815 177 V HN 0.457 nan 8.190 nan 0.000 0.476 178 S N 4.174 119.854 115.700 -0.033 0.000 2.434 178 S HA 0.662 5.132 4.470 -0.000 0.000 0.318 178 S C 0.204 174.806 174.600 0.003 0.000 1.062 178 S CA 0.308 58.514 58.200 0.011 0.000 1.116 178 S CB 1.056 64.284 63.200 0.047 0.000 0.977 178 S HN 1.309 nan 8.310 nan 0.000 0.480 179 T N 1.288 115.847 114.554 0.009 0.000 0.541 179 T HA -0.026 4.324 4.350 -0.000 0.000 0.774 179 T C -0.141 174.535 174.700 -0.040 0.000 0.992 179 T CA -0.232 61.873 62.100 0.008 0.000 4.077 179 T CB -0.965 67.924 68.868 0.034 0.000 2.303 179 T HN 0.869 nan 8.240 nan 0.000 0.398 180 A N 1.557 124.339 122.820 -0.064 0.000 2.263 180 A HA 0.931 5.251 4.320 -0.000 0.000 0.318 180 A C 1.609 179.019 177.584 -0.291 0.000 1.111 180 A CA 0.012 51.922 52.037 -0.212 0.000 0.901 180 A CB 1.067 19.932 19.000 -0.225 0.000 1.280 180 A HN 2.246 nan 8.150 nan 0.000 0.503 181 V N -1.133 118.460 119.914 -0.535 0.000 1.738 181 V HA -0.263 3.857 4.120 -0.000 0.000 0.060 181 V C 1.685 177.628 176.094 -0.252 0.000 0.534 181 V CA 1.889 63.982 62.300 -0.346 0.000 1.490 181 V CB -1.806 29.917 31.823 -0.166 0.000 1.715 181 V HN 0.898 nan 8.190 nan 0.000 0.814 182 V N -0.614 119.235 119.914 -0.109 0.000 2.331 182 V HA -0.141 3.979 4.120 -0.000 0.000 0.242 182 V C 2.104 178.112 176.094 -0.144 0.000 1.034 182 V CA 2.716 65.060 62.300 0.074 0.000 1.027 182 V CB 0.114 31.937 31.823 0.000 0.000 0.667 182 V HN 0.826 nan 8.190 nan 0.000 0.457 183 E N 1.412 121.441 120.200 -0.285 0.000 2.055 183 E HA -0.224 4.126 4.350 -0.000 0.000 0.209 183 E C -0.327 176.020 176.600 -0.422 0.000 1.036 183 E CA 2.308 58.492 56.400 -0.360 0.000 0.849 183 E CB -1.922 27.579 29.700 -0.333 0.000 0.767 183 E HN 0.547 nan 8.360 nan 0.000 0.461 184 P HA -0.205 nan 4.420 nan 0.000 0.224 184 P C 0.648 177.555 177.300 -0.655 0.000 1.142 184 P CA 1.320 63.978 63.100 -0.737 0.000 0.778 184 P CB -0.032 30.470 31.700 -1.996 0.000 0.764 185 Y N 1.505 121.532 120.300 -0.455 0.000 2.133 185 Y HA -0.166 4.384 4.550 -0.000 0.000 0.287 185 Y C 2.556 178.173 175.900 -0.472 0.000 1.134 185 Y CA 1.458 59.304 58.100 -0.424 0.000 1.133 185 Y CB -1.480 36.851 38.460 -0.216 0.000 0.987 185 Y HN -0.045 nan 8.280 nan 0.000 0.502 186 N N 0.035 118.520 118.700 -0.359 0.000 2.064 186 N HA -0.245 4.495 4.740 -0.000 0.000 0.200 186 N C 1.887 177.165 175.510 -0.387 0.000 1.028 186 N CA 2.078 54.818 53.050 -0.517 0.000 0.880 186 N CB -1.026 36.942 38.487 -0.866 0.000 1.062 186 N HN 0.283 nan 8.380 nan 0.000 0.454 187 S N 1.588 116.995 115.700 -0.488 0.000 2.351 187 S HA -0.127 4.343 4.470 -0.000 0.000 0.220 187 S C 2.003 176.352 174.600 -0.417 0.000 1.035 187 S CA 1.542 59.431 58.200 -0.520 0.000 1.031 187 S CB -0.545 62.159 63.200 -0.828 0.000 0.928 187 S HN 0.476 nan 8.310 nan 0.000 0.433 188 I N 0.633 120.887 120.570 -0.527 0.000 3.241 188 I HA 0.086 4.256 4.170 -0.000 0.000 0.280 188 I C 1.493 177.163 176.117 -0.745 0.000 1.320 188 I CA 0.599 61.508 61.300 -0.653 0.000 1.413 188 I CB -0.641 36.772 38.000 -0.977 0.000 1.060 188 I HN 0.199 nan 8.210 nan 0.000 0.500 189 L N 0.048 121.009 121.223 -0.437 0.000 2.488 189 L HA 0.089 4.429 4.340 -0.000 0.000 0.186 189 L C 2.107 179.057 176.870 0.132 0.000 1.124 189 L CA 1.491 56.263 54.840 -0.115 0.000 0.838 189 L CB -0.779 41.286 42.059 0.009 0.000 1.107 189 L HN 0.201 nan 8.230 nan 0.000 0.494 190 T N 0.441 115.054 114.554 0.100 0.000 2.597 190 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 190 T C 1.779 176.571 174.700 0.152 0.000 1.053 190 T CA 2.896 65.103 62.100 0.178 0.000 1.165 190 T CB -0.679 68.302 68.868 0.188 0.000 0.863 190 T HN 0.557 nan 8.240 nan 0.000 0.427 191 T N 1.281 115.887 114.554 0.086 0.000 2.924 191 T HA -0.323 4.027 4.350 -0.000 0.000 0.256 191 T C 1.350 176.175 174.700 0.208 0.000 1.033 191 T CA 2.525 64.683 62.100 0.097 0.000 1.165 191 T CB -0.426 68.453 68.868 0.019 0.000 0.814 191 T HN 0.851 nan 8.240 nan 0.000 0.509 192 H N -3.483 115.613 119.070 0.044 0.000 3.787 192 H HA 0.294 4.850 4.556 -0.000 0.000 0.262 192 H C 1.319 176.723 175.328 0.125 0.000 1.181 192 H CA 0.476 56.568 56.048 0.074 0.000 1.159 192 H CB -0.462 29.338 29.762 0.064 0.000 1.563 192 H HN 0.251 nan 8.280 nan 0.000 0.699 193 T N 2.204 116.542 114.554 -0.361 0.000 3.393 193 T HA 0.203 4.553 4.350 -0.000 0.000 0.248 193 T C 0.685 175.477 174.700 0.153 0.000 0.992 193 T CA 0.828 62.815 62.100 -0.187 0.000 0.929 193 T CB -0.533 68.257 68.868 -0.130 0.000 1.065 193 T HN 0.766 nan 8.240 nan 0.000 0.597 194 T N -1.427 113.170 114.554 0.072 0.000 1.559 194 T HA 0.254 4.604 4.350 -0.000 0.000 0.177 194 T C 1.442 176.113 174.700 -0.048 0.000 0.688 194 T CA 0.091 62.162 62.100 -0.049 0.000 1.094 194 T CB -0.646 68.233 68.868 0.019 0.000 3.358 194 T HN 0.007 nan 8.240 nan 0.000 0.413 195 L N 2.161 123.377 121.223 -0.011 0.000 2.166 195 L HA -0.211 4.129 4.340 -0.000 0.000 0.228 195 L C 1.594 178.477 176.870 0.021 0.000 1.101 195 L CA 2.385 57.228 54.840 0.005 0.000 0.821 195 L CB -1.189 40.893 42.059 0.037 0.000 0.908 195 L HN 0.591 nan 8.230 nan 0.000 0.447 196 E N 0.471 120.707 120.200 0.060 0.000 2.405 196 E HA 0.085 4.435 4.350 -0.000 0.000 0.194 196 E C 0.055 176.738 176.600 0.137 0.000 1.149 196 E CA 0.724 57.174 56.400 0.083 0.000 0.933 196 E CB -0.922 28.838 29.700 0.100 0.000 1.028 196 E HN 0.816 nan 8.360 nan 0.000 0.487 197 H N -2.337 116.697 119.070 -0.060 0.000 2.904 197 H HA -0.053 4.502 4.556 -0.000 0.000 0.223 197 H C -1.070 174.190 175.328 -0.112 0.000 1.308 197 H CA -0.192 55.805 56.048 -0.085 0.000 1.346 197 H CB -0.497 29.192 29.762 -0.120 0.000 1.783 197 H HN 0.236 nan 8.280 nan 0.000 0.402 198 S N 0.714 115.949 115.700 -0.774 0.000 3.066 198 S HA -0.145 4.325 4.470 -0.000 0.000 0.845 198 S C -0.223 174.101 174.600 -0.461 0.000 0.957 198 S CA 1.272 59.005 58.200 -0.779 0.000 1.344 198 S CB -1.531 60.912 63.200 -1.261 0.000 0.987 198 S HN 0.744 nan 8.310 nan 0.000 0.359 199 D N 1.328 121.534 120.400 -0.323 0.000 2.277 199 D HA 0.328 4.968 4.640 -0.000 0.000 0.209 199 D C 0.961 177.062 176.300 -0.331 0.000 0.970 199 D CA 0.839 54.690 54.000 -0.250 0.000 0.874 199 D CB 0.392 41.098 40.800 -0.156 0.000 0.982 199 D HN 0.859 nan 8.370 nan 0.000 0.504 200 C N -0.098 118.947 119.300 -0.425 0.000 2.971 200 C HA 0.868 5.328 4.460 -0.000 0.000 0.310 200 C C -1.593 172.988 174.990 -0.682 0.000 1.285 200 C CA -0.331 58.340 59.018 -0.577 0.000 1.593 200 C CB 1.068 28.450 27.740 -0.597 0.000 2.076 200 C HN 0.294 nan 8.230 nan 0.000 0.472 201 A N 2.462 124.757 122.820 -0.875 0.000 2.518 201 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 201 A C -1.403 175.716 177.584 -0.775 0.000 1.052 201 A CA -0.335 51.255 52.037 -0.745 0.000 0.824 201 A CB 0.106 18.718 19.000 -0.647 0.000 1.325 201 A HN 0.666 nan 8.150 nan 0.000 0.394 202 F N 3.037 122.686 119.950 -0.501 0.000 2.406 202 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 202 F C 0.909 176.661 175.800 -0.080 0.000 1.161 202 F CA -0.108 57.721 58.000 -0.285 0.000 1.185 202 F CB 0.823 39.625 39.000 -0.331 0.000 1.421 202 F HN 0.495 nan 8.300 nan 0.000 0.576 203 M N 2.645 122.294 119.600 0.080 0.000 2.284 203 M HA -0.008 4.472 4.480 -0.000 0.000 0.351 203 M C 0.895 177.285 176.300 0.151 0.000 1.443 203 M CA 0.174 55.560 55.300 0.143 0.000 1.031 203 M CB 0.806 33.490 32.600 0.140 0.000 1.893 203 M HN 0.514 nan 8.290 nan 0.000 0.456 204 V N 1.139 121.165 119.914 0.187 0.000 2.436 204 V HA -0.050 4.069 4.120 -0.000 0.000 0.240 204 V C 0.341 176.527 176.094 0.154 0.000 1.040 204 V CA 1.219 63.620 62.300 0.168 0.000 1.052 204 V CB -0.163 31.764 31.823 0.173 0.000 0.707 204 V HN 1.075 nan 8.190 nan 0.000 0.469 205 D N 0.309 120.868 120.400 0.266 0.000 3.515 205 D HA -0.193 4.447 4.640 -0.000 0.000 0.247 205 D C 0.531 176.966 176.300 0.225 0.000 1.084 205 D CA 0.672 54.841 54.000 0.280 0.000 1.030 205 D CB -1.564 39.204 40.800 -0.054 0.000 0.946 205 D HN 0.363 nan 8.370 nan 0.000 0.420 206 N N 1.382 120.236 118.700 0.256 0.000 2.144 206 N HA -0.262 4.477 4.740 -0.000 0.000 0.195 206 N C 1.489 177.117 175.510 0.196 0.000 1.006 206 N CA 1.896 55.123 53.050 0.294 0.000 0.880 206 N CB -0.119 38.563 38.487 0.325 0.000 1.018 206 N HN 0.669 nan 8.380 nan 0.000 0.443 207 E N 0.815 121.037 120.200 0.036 0.000 2.068 207 E HA -0.288 4.062 4.350 -0.000 0.000 0.207 207 E C 1.722 178.381 176.600 0.099 0.000 1.032 207 E CA 1.845 58.235 56.400 -0.016 0.000 0.839 207 E CB -0.716 29.003 29.700 0.032 0.000 0.758 207 E HN 0.342 nan 8.360 nan 0.000 0.457 208 A N 0.237 123.121 122.820 0.107 0.000 1.879 208 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 208 A C 2.268 179.931 177.584 0.132 0.000 1.368 208 A CA 2.724 54.819 52.037 0.098 0.000 0.707 208 A CB -1.321 17.726 19.000 0.077 0.000 0.846 208 A HN 0.382 nan 8.150 nan 0.000 0.468 209 I N -1.396 119.276 120.570 0.171 0.000 2.127 209 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 209 I C 2.250 178.483 176.117 0.194 0.000 1.075 209 I CA 1.461 62.848 61.300 0.146 0.000 1.334 209 I CB -1.069 36.992 38.000 0.101 0.000 1.040 209 I HN 0.478 nan 8.210 nan 0.000 0.405 210 Y N 0.347 120.676 120.300 0.048 0.000 2.736 210 Y HA -0.224 4.326 4.550 -0.000 0.000 0.298 210 Y C 1.655 177.580 175.900 0.042 0.000 1.156 210 Y CA 0.164 58.296 58.100 0.053 0.000 1.384 210 Y CB -0.447 38.053 38.460 0.068 0.000 0.976 210 Y HN 0.287 nan 8.280 nan 0.000 0.556 211 D N -0.908 119.608 120.400 0.194 0.000 2.929 211 D HA -0.001 4.639 4.640 -0.000 0.000 0.291 211 D C 2.027 178.375 176.300 0.080 0.000 1.086 211 D CA 0.646 54.715 54.000 0.116 0.000 0.971 211 D CB -0.393 40.462 40.800 0.092 0.000 1.275 211 D HN 0.348 nan 8.370 nan 0.000 0.469 212 I N -0.845 119.768 120.570 0.072 0.000 2.286 212 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 212 I C 1.744 177.879 176.117 0.030 0.000 1.104 212 I CA 1.039 62.366 61.300 0.045 0.000 1.397 212 I CB -0.301 37.721 38.000 0.036 0.000 1.072 212 I HN -0.096 nan 8.210 nan 0.000 0.417 213 C N 1.408 120.723 119.300 0.024 0.000 2.511 213 C HA 0.192 4.652 4.460 -0.000 0.000 0.300 213 C C 2.470 177.464 174.990 0.007 0.000 1.393 213 C CA 0.845 59.862 59.018 -0.003 0.000 1.637 213 C CB -2.165 25.556 27.740 -0.032 0.000 1.637 213 C HN 0.686 nan 8.230 nan 0.000 0.595 214 R N -0.679 119.839 120.500 0.030 0.000 2.513 214 R HA 0.212 4.552 4.340 -0.000 0.000 0.245 214 R C 2.018 178.338 176.300 0.033 0.000 0.908 214 R CA 0.038 56.159 56.100 0.035 0.000 1.023 214 R CB -0.315 30.021 30.300 0.059 0.000 1.338 214 R HN 0.419 nan 8.270 nan 0.000 0.575 215 R N -0.199 120.321 120.500 0.033 0.000 2.013 215 R HA 0.194 4.534 4.340 -0.000 0.000 0.198 215 R C 0.880 177.196 176.300 0.027 0.000 1.407 215 R CA 0.621 56.740 56.100 0.032 0.000 1.140 215 R CB -0.328 29.993 30.300 0.035 0.000 1.011 215 R HN 0.087 nan 8.270 nan 0.000 0.472 216 N N 0.200 118.916 118.700 0.026 0.000 2.585 216 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 216 N C 0.541 176.061 175.510 0.016 0.000 1.102 216 N CA 0.703 53.768 53.050 0.025 0.000 0.920 216 N CB 0.236 38.740 38.487 0.027 0.000 0.963 216 N HN 0.173 nan 8.380 nan 0.000 0.447 217 L N -1.034 120.195 121.223 0.010 0.000 3.333 217 L HA 0.214 4.554 4.340 -0.000 0.000 0.299 217 L C 0.086 176.958 176.870 0.003 0.000 1.256 217 L CA 0.083 54.922 54.840 -0.002 0.000 1.037 217 L CB -0.066 41.981 42.059 -0.019 0.000 1.423 217 L HN -0.030 nan 8.230 nan 0.000 0.605 218 D N 1.090 121.498 120.400 0.014 0.000 3.608 218 D HA -0.322 4.318 4.640 -0.000 0.000 0.152 218 D C 0.348 176.655 176.300 0.011 0.000 0.971 218 D CA 2.012 56.022 54.000 0.016 0.000 1.072 218 D CB -0.577 40.233 40.800 0.017 0.000 0.507 218 D HN 0.209 nan 8.370 nan 0.000 0.520 219 I N -0.595 119.979 120.570 0.007 0.000 8.587 219 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 219 I C 1.133 177.256 176.117 0.009 0.000 1.857 219 I CA 0.901 62.202 61.300 0.001 0.000 2.041 219 I CB -0.619 37.375 38.000 -0.011 0.000 3.855 219 I HN 0.563 nan 8.210 nan 0.000 0.170 220 E N 6.046 126.252 120.200 0.009 0.000 2.014 220 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 220 E C 0.793 177.407 176.600 0.023 0.000 0.980 220 E CA 1.787 58.197 56.400 0.017 0.000 0.807 220 E CB 0.223 29.931 29.700 0.015 0.000 0.770 220 E HN 0.576 nan 8.360 nan 0.000 0.451 221 R N 1.294 121.801 120.500 0.011 0.000 3.301 221 R HA 0.353 4.693 4.340 -0.000 0.000 0.286 221 R C -2.272 174.017 176.300 -0.018 0.000 1.386 221 R CA -2.140 53.968 56.100 0.013 0.000 1.607 221 R CB -0.716 29.588 30.300 0.007 0.000 1.305 221 R HN 0.037 nan 8.270 nan 0.000 0.637 222 P HA -0.158 nan 4.420 nan 0.000 0.148 222 P C -0.657 176.547 177.300 -0.159 0.000 0.756 222 P CA 0.777 63.814 63.100 -0.104 0.000 1.236 222 P CB -0.302 31.315 31.700 -0.138 0.000 1.438 223 T N 2.626 117.120 114.554 -0.101 0.000 2.937 223 T HA -0.061 4.288 4.350 -0.000 0.000 0.316 223 T C 1.427 176.112 174.700 -0.025 0.000 1.079 223 T CA -0.002 62.042 62.100 -0.093 0.000 1.131 223 T CB 0.285 69.111 68.868 -0.070 0.000 1.000 223 T HN 0.325 nan 8.240 nan 0.000 0.549 224 Y N 1.212 121.440 120.300 -0.118 0.000 2.132 224 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 224 Y C 3.179 179.026 175.900 -0.089 0.000 1.193 224 Y CA 1.230 59.268 58.100 -0.103 0.000 1.157 224 Y CB -0.639 37.806 38.460 -0.025 0.000 0.966 224 Y HN 0.827 nan 8.280 nan 0.000 0.511 225 T N -2.001 112.616 114.554 0.105 0.000 2.788 225 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 225 T C 1.298 175.980 174.700 -0.030 0.000 1.044 225 T CA 1.599 63.715 62.100 0.026 0.000 1.139 225 T CB -0.616 68.261 68.868 0.016 0.000 0.867 225 T HN 0.286 nan 8.240 nan 0.000 0.454 226 N N 1.990 120.666 118.700 -0.041 0.000 2.104 226 N HA -0.009 4.731 4.740 -0.000 0.000 0.190 226 N C 1.418 176.874 175.510 -0.089 0.000 1.024 226 N CA 0.970 53.978 53.050 -0.069 0.000 0.853 226 N CB -0.649 37.792 38.487 -0.075 0.000 1.008 226 N HN 0.272 nan 8.380 nan 0.000 0.424 227 L N 0.427 121.590 121.223 -0.100 0.000 2.478 227 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 227 L C 1.506 178.323 176.870 -0.089 0.000 1.140 227 L CA 0.982 55.752 54.840 -0.116 0.000 0.842 227 L CB -0.533 41.406 42.059 -0.200 0.000 0.953 227 L HN 0.204 nan 8.230 nan 0.000 0.452 228 N N -0.549 118.106 118.700 -0.076 0.000 2.387 228 N HA 0.011 4.751 4.740 -0.000 0.000 0.176 228 N C 1.557 176.989 175.510 -0.130 0.000 1.022 228 N CA 0.371 53.365 53.050 -0.092 0.000 0.883 228 N CB 0.112 38.561 38.487 -0.064 0.000 1.019 228 N HN 0.157 nan 8.380 nan 0.000 0.435 229 R N 0.702 121.130 120.500 -0.121 0.000 2.339 229 R HA 0.025 4.364 4.340 -0.000 0.000 0.199 229 R C 0.851 177.049 176.300 -0.170 0.000 1.018 229 R CA 0.240 56.254 56.100 -0.142 0.000 1.036 229 R CB 0.022 30.252 30.300 -0.116 0.000 0.899 229 R HN 0.184 nan 8.270 nan 0.000 0.473 230 L N -0.731 120.391 121.223 -0.168 0.000 2.766 230 L HA 0.186 4.526 4.340 -0.000 0.000 0.241 230 L C 1.416 178.161 176.870 -0.208 0.000 1.080 230 L CA 0.777 55.497 54.840 -0.200 0.000 0.909 230 L CB 0.261 42.229 42.059 -0.151 0.000 1.277 230 L HN -0.140 nan 8.230 nan 0.000 0.510 231 I N -0.339 120.137 120.570 -0.156 0.000 3.226 231 I HA 0.143 4.313 4.170 -0.000 0.000 0.277 231 I C 2.223 178.224 176.117 -0.193 0.000 1.243 231 I CA 1.078 62.300 61.300 -0.129 0.000 1.459 231 I CB -1.718 36.247 38.000 -0.059 0.000 1.093 231 I HN 0.292 nan 8.210 nan 0.000 0.453 232 G N 0.355 109.018 108.800 -0.228 0.000 2.430 232 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 232 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 232 G C 1.575 176.288 174.900 -0.312 0.000 1.146 232 G CA 0.360 45.281 45.100 -0.297 0.000 0.793 232 G HN 0.322 nan 8.290 nan 0.000 0.537 233 Q N 0.270 119.887 119.800 -0.306 0.000 1.990 233 Q HA -0.000 4.340 4.340 -0.000 0.000 0.200 233 Q C 2.470 178.297 176.000 -0.289 0.000 0.980 233 Q CA 1.299 56.907 55.803 -0.324 0.000 0.832 233 Q CB -0.340 28.110 28.738 -0.480 0.000 0.897 233 Q HN 0.493 nan 8.270 nan 0.000 0.427 234 I N -0.210 120.143 120.570 -0.363 0.000 2.143 234 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 234 I C 2.119 178.156 176.117 -0.132 0.000 1.068 234 I CA 1.231 62.435 61.300 -0.160 0.000 1.326 234 I CB -0.478 37.447 38.000 -0.124 0.000 1.028 234 I HN 0.130 nan 8.210 nan 0.000 0.412 235 V N -0.180 119.563 119.914 -0.285 0.000 2.392 235 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 235 V C 2.556 178.532 176.094 -0.197 0.000 1.059 235 V CA 2.235 64.254 62.300 -0.468 0.000 1.051 235 V CB -0.645 30.838 31.823 -0.566 0.000 0.658 235 V HN 0.478 nan 8.190 nan 0.000 0.455 236 S N -0.243 115.398 115.700 -0.097 0.000 2.338 236 S HA -0.148 4.322 4.470 -0.000 0.000 0.218 236 S C 1.735 176.346 174.600 0.018 0.000 1.032 236 S CA 1.606 59.839 58.200 0.055 0.000 0.999 236 S CB -0.325 62.902 63.200 0.044 0.000 0.905 236 S HN 0.549 nan 8.310 nan 0.000 0.439 237 S N 1.004 116.740 115.700 0.060 0.000 3.150 237 S HA 0.244 4.714 4.470 -0.000 0.000 0.252 237 S C 0.451 175.074 174.600 0.039 0.000 1.061 237 S CA 0.182 58.435 58.200 0.089 0.000 1.201 237 S CB -0.740 62.611 63.200 0.253 0.000 0.905 237 S HN 0.450 nan 8.310 nan 0.000 0.498 238 I N -1.305 119.280 120.570 0.025 0.000 2.071 238 I HA -0.033 4.137 4.170 -0.000 0.000 0.322 238 I C 2.146 178.340 176.117 0.128 0.000 0.541 238 I CA 0.229 61.571 61.300 0.068 0.000 3.125 238 I CB -0.698 37.305 38.000 0.004 0.000 1.577 238 I HN 0.262 nan 8.210 nan 0.000 0.532 239 T N 1.295 115.954 114.554 0.175 0.000 2.399 239 T HA -0.344 4.006 4.350 -0.000 0.000 0.242 239 T C 1.827 176.542 174.700 0.025 0.000 1.348 239 T CA 1.886 64.093 62.100 0.178 0.000 1.200 239 T CB -1.231 67.724 68.868 0.145 0.000 0.862 239 T HN 0.501 nan 8.240 nan 0.000 0.404 240 A N 1.466 124.227 122.820 -0.098 0.000 1.884 240 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 240 A C 2.754 180.188 177.584 -0.250 0.000 1.197 240 A CA 3.499 55.338 52.037 -0.330 0.000 0.637 240 A CB -1.666 17.103 19.000 -0.385 0.000 0.827 240 A HN 0.785 nan 8.150 nan 0.000 0.450 241 S N -1.553 114.094 115.700 -0.088 0.000 2.444 241 S HA -0.135 4.334 4.470 -0.000 0.000 0.244 241 S C 0.578 175.234 174.600 0.094 0.000 1.025 241 S CA 1.716 59.928 58.200 0.019 0.000 0.995 241 S CB -0.325 62.888 63.200 0.022 0.000 0.781 241 S HN 0.407 nan 8.310 nan 0.000 0.496 242 L N 0.707 121.961 121.223 0.052 0.000 2.980 242 L HA 0.538 4.878 4.340 -0.000 0.000 0.314 242 L C 0.551 177.449 176.870 0.046 0.000 1.303 242 L CA 0.002 54.856 54.840 0.023 0.000 0.785 242 L CB 1.058 43.023 42.059 -0.156 0.000 1.190 242 L HN -0.088 nan 8.230 nan 0.000 0.567 243 R N 0.885 121.474 120.500 0.149 0.000 2.544 243 R HA 0.327 4.667 4.340 -0.000 0.000 0.426 243 R C -0.513 175.908 176.300 0.201 0.000 0.943 243 R CA 0.069 56.234 56.100 0.108 0.000 1.162 243 R CB 0.701 31.017 30.300 0.026 0.000 1.588 243 R HN 0.385 nan 8.270 nan 0.000 0.563 244 F N -1.195 118.715 119.950 -0.067 0.000 2.646 244 F HA 0.328 4.855 4.527 -0.000 0.000 0.336 244 F C 0.378 176.151 175.800 -0.044 0.000 1.437 244 F CA -1.194 56.773 58.000 -0.056 0.000 1.142 244 F CB 0.548 39.511 39.000 -0.061 0.000 1.530 244 F HN -0.141 nan 8.300 nan 0.000 0.591 245 D N 2.435 122.804 120.400 -0.052 0.000 4.006 245 D HA -0.214 4.426 4.640 -0.000 0.000 0.295 245 D C 1.779 177.884 176.300 -0.325 0.000 0.670 245 D CA 4.037 57.951 54.000 -0.144 0.000 0.851 245 D CB -0.805 39.936 40.800 -0.099 0.000 0.365 245 D HN 1.192 nan 8.370 nan 0.000 0.282 246 G N -1.422 107.192 108.800 -0.310 0.000 4.269 246 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.290 246 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.290 246 G C 0.646 175.446 174.900 -0.167 0.000 1.570 246 G CA 2.170 47.067 45.100 -0.338 0.000 1.072 246 G HN 1.593 nan 8.290 nan 0.000 0.681 247 A N -0.881 121.839 122.820 -0.166 0.000 2.751 247 A HA 0.839 5.159 4.320 -0.000 0.000 0.201 247 A C 0.155 177.681 177.584 -0.096 0.000 1.619 247 A CA 0.535 52.534 52.037 -0.064 0.000 1.607 247 A CB -0.438 18.573 19.000 0.019 0.000 1.580 247 A HN 1.371 nan 8.150 nan 0.000 0.499 248 L N 2.242 123.392 121.223 -0.120 0.000 2.540 248 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 248 L C 0.047 176.850 176.870 -0.112 0.000 1.212 248 L CA 0.521 55.300 54.840 -0.102 0.000 0.893 248 L CB -0.236 41.755 42.059 -0.113 0.000 1.138 248 L HN 0.626 nan 8.230 nan 0.000 0.491 249 N N 2.129 120.777 118.700 -0.087 0.000 3.455 249 N HA 0.735 5.475 4.740 -0.000 0.000 0.358 249 N C -1.406 174.050 175.510 -0.089 0.000 1.580 249 N CA -0.482 52.516 53.050 -0.087 0.000 0.692 249 N CB 1.531 39.971 38.487 -0.080 0.000 1.978 249 N HN 0.307 nan 8.380 nan 0.000 0.651 250 V N -0.374 119.486 119.914 -0.090 0.000 3.279 250 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 250 V C -1.935 174.106 176.094 -0.090 0.000 1.601 250 V CA -0.647 61.578 62.300 -0.125 0.000 1.044 250 V CB 2.602 34.280 31.823 -0.242 0.000 1.205 250 V HN 0.788 nan 8.190 nan 0.000 0.464 251 D N 2.407 122.759 120.400 -0.080 0.000 2.619 251 D HA 0.380 5.020 4.640 -0.000 0.000 0.241 251 D C 0.731 177.044 176.300 0.022 0.000 1.087 251 D CA -0.577 53.410 54.000 -0.021 0.000 0.851 251 D CB 2.118 42.914 40.800 -0.006 0.000 1.474 251 D HN 0.425 nan 8.370 nan 0.000 0.478 252 L N 2.421 123.699 121.223 0.092 0.000 2.043 252 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 252 L C 2.086 179.060 176.870 0.174 0.000 1.075 252 L CA 2.436 57.404 54.840 0.213 0.000 0.752 252 L CB -0.891 41.262 42.059 0.156 0.000 0.891 252 L HN 0.735 nan 8.230 nan 0.000 0.432 253 T N -2.769 111.839 114.554 0.090 0.000 2.665 253 T HA -0.233 4.116 4.350 -0.000 0.000 0.268 253 T C 1.277 176.021 174.700 0.073 0.000 1.035 253 T CA 1.108 63.247 62.100 0.065 0.000 1.151 253 T CB -0.365 68.525 68.868 0.035 0.000 0.862 253 T HN 0.107 nan 8.240 nan 0.000 0.438 254 E N 0.217 120.451 120.200 0.056 0.000 2.351 254 E HA 0.363 4.713 4.350 -0.000 0.000 0.236 254 E C 0.101 176.733 176.600 0.052 0.000 1.341 254 E CA -0.308 56.112 56.400 0.033 0.000 1.579 254 E CB -0.468 29.226 29.700 -0.010 0.000 1.393 254 E HN 0.525 nan 8.360 nan 0.000 0.438 255 F N -0.233 119.714 119.950 -0.006 0.000 2.602 255 F HA 0.143 4.670 4.527 -0.000 0.000 0.284 255 F C 1.491 177.280 175.800 -0.017 0.000 1.111 255 F CA 0.536 58.539 58.000 0.005 0.000 1.405 255 F CB 0.523 39.532 39.000 0.016 0.000 1.121 255 F HN 0.055 nan 8.300 nan 0.000 0.603 256 Q N -0.538 119.379 119.800 0.195 0.000 2.134 256 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 256 Q C 2.186 178.200 176.000 0.024 0.000 0.958 256 Q CA 2.033 57.869 55.803 0.054 0.000 0.840 256 Q CB -0.924 27.804 28.738 -0.016 0.000 0.918 256 Q HN 0.388 nan 8.270 nan 0.000 0.467 257 T N -0.021 114.547 114.554 0.024 0.000 2.795 257 T HA -0.265 4.085 4.350 -0.000 0.000 0.266 257 T C 0.285 174.986 174.700 0.002 0.000 1.056 257 T CA 1.583 63.683 62.100 0.000 0.000 1.141 257 T CB -0.898 67.974 68.868 0.007 0.000 0.840 257 T HN 0.556 nan 8.240 nan 0.000 0.493 258 N N 0.222 118.939 118.700 0.029 0.000 2.577 258 N HA 0.625 5.365 4.740 -0.000 0.000 0.275 258 N C -0.158 175.392 175.510 0.066 0.000 1.091 258 N CA -0.883 52.186 53.050 0.033 0.000 0.843 258 N CB 1.913 40.416 38.487 0.028 0.000 1.295 258 N HN 0.178 nan 8.380 nan 0.000 0.530 259 L N -0.099 121.138 121.223 0.023 0.000 1.478 259 L HA -0.122 4.217 4.340 -0.000 0.000 0.500 259 L C -1.200 175.634 176.870 -0.060 0.000 0.764 259 L CA 0.074 54.918 54.840 0.007 0.000 2.499 259 L CB -0.379 41.736 42.059 0.093 0.000 1.102 259 L HN 0.424 nan 8.230 nan 0.000 0.570 260 V N 0.762 120.637 119.914 -0.066 0.000 2.320 260 V HA 0.224 4.344 4.120 -0.000 0.000 0.268 260 V C -1.398 174.595 176.094 -0.168 0.000 1.021 260 V CA -0.813 61.422 62.300 -0.108 0.000 0.813 260 V CB 1.087 32.849 31.823 -0.102 0.000 1.054 260 V HN -0.068 nan 8.190 nan 0.000 0.444 261 P HA -0.103 nan 4.420 nan 0.000 0.205 261 P C -0.264 176.585 177.300 -0.751 0.000 1.164 261 P CA 1.562 64.399 63.100 -0.439 0.000 0.938 261 P CB 0.108 31.646 31.700 -0.271 0.000 0.777 262 Y N -3.087 117.047 120.300 -0.277 0.000 2.528 262 Y HA 0.292 4.842 4.550 -0.000 0.000 0.335 262 Y C -1.221 174.681 175.900 0.003 0.000 1.093 262 Y CA -2.401 55.632 58.100 -0.113 0.000 1.134 262 Y CB -0.147 38.257 38.460 -0.093 0.000 1.253 262 Y HN -0.011 nan 8.280 nan 0.000 0.478 263 P HA -0.219 nan 4.420 nan 0.000 0.219 263 P C 0.610 177.996 177.300 0.143 0.000 1.144 263 P CA 1.193 64.352 63.100 0.098 0.000 0.806 263 P CB 0.298 32.045 31.700 0.078 0.000 0.771 264 R N 0.642 121.308 120.500 0.277 0.000 4.828 264 R HA 0.181 4.521 4.340 -0.000 0.000 0.167 264 R C 1.287 177.775 176.300 0.313 0.000 2.071 264 R CA 0.248 56.523 56.100 0.291 0.000 1.630 264 R CB -2.040 28.482 30.300 0.370 0.000 1.359 264 R HN 0.147 nan 8.270 nan 0.000 0.834 265 A N 0.778 123.660 122.820 0.104 0.000 2.395 265 A HA -0.298 4.022 4.320 -0.000 0.000 0.340 265 A C -0.009 177.450 177.584 -0.209 0.000 1.498 265 A CA 1.219 53.182 52.037 -0.124 0.000 1.263 265 A CB -1.499 nan 19.000 nan 0.000 0.746 265 A HN 0.750 nan 8.150 nan 0.000 0.404 266 H N -1.848 117.217 119.070 -0.008 0.000 3.134 266 H HA -0.038 4.518 4.556 -0.000 0.000 0.284 266 H C -0.034 175.221 175.328 -0.121 0.000 0.896 266 H CA 1.744 57.880 56.048 0.148 0.000 1.366 266 H CB -0.354 29.452 29.762 0.073 0.000 1.203 266 H HN 0.367 nan 8.280 nan 0.000 0.571 267 F N 4.623 124.429 119.950 -0.241 0.000 2.334 267 F HA 0.240 4.767 4.527 -0.000 0.000 0.365 267 F C -1.828 173.749 175.800 -0.372 0.000 1.124 267 F CA -3.247 54.515 58.000 -0.398 0.000 1.166 267 F CB 0.016 38.708 39.000 -0.514 0.000 1.355 267 F HN 0.330 nan 8.300 nan 0.000 0.532 268 P HA 0.038 nan 4.420 nan 0.000 0.268 268 P C -0.487 176.711 177.300 -0.170 0.000 1.204 268 P CA -0.245 62.688 63.100 -0.280 0.000 0.768 268 P CB 1.502 32.982 31.700 -0.366 0.000 0.842 269 L N 3.050 124.203 121.223 -0.116 0.000 2.312 269 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 269 L C -0.512 176.360 176.870 0.004 0.000 1.070 269 L CA -0.891 53.909 54.840 -0.068 0.000 0.805 269 L CB 0.420 42.392 42.059 -0.144 0.000 1.174 269 L HN 0.466 nan 8.230 nan 0.000 0.434 270 A N 3.262 126.125 122.820 0.072 0.000 2.306 270 A HA 0.867 5.187 4.320 -0.000 0.000 0.330 270 A C -0.414 177.172 177.584 0.004 0.000 1.146 270 A CA -0.333 51.751 52.037 0.079 0.000 0.827 270 A CB 0.735 19.827 19.000 0.153 0.000 1.178 270 A HN 0.818 nan 8.150 nan 0.000 0.490 271 T N 1.334 115.874 114.554 -0.023 0.000 3.548 271 T HA 0.297 4.647 4.350 -0.000 0.000 0.329 271 T C -1.568 173.110 174.700 -0.038 0.000 0.960 271 T CA -0.146 61.924 62.100 -0.050 0.000 1.041 271 T CB 0.172 68.949 68.868 -0.152 0.000 1.065 271 T HN 0.493 nan 8.240 nan 0.000 0.459 272 Y N 1.953 122.191 120.300 -0.103 0.000 2.334 272 Y HA 0.622 5.172 4.550 -0.000 0.000 0.328 272 Y C 0.827 176.674 175.900 -0.089 0.000 1.130 272 Y CA -0.122 57.919 58.100 -0.099 0.000 1.163 272 Y CB 1.310 39.724 38.460 -0.076 0.000 1.207 272 Y HN 0.751 nan 8.280 nan 0.000 0.471 273 A N 4.911 127.654 122.820 -0.129 0.000 1.999 273 A HA 0.288 4.607 4.320 -0.000 0.000 0.200 273 A C -2.084 175.514 177.584 0.023 0.000 1.363 273 A CA 0.020 52.031 52.037 -0.045 0.000 0.844 273 A CB -0.736 18.203 19.000 -0.101 0.000 0.954 273 A HN 0.559 nan 8.150 nan 0.000 0.481 274 P HA 0.382 nan 4.420 nan 0.000 0.251 274 P C -1.116 176.258 177.300 0.122 0.000 1.718 274 P CA 0.214 63.348 63.100 0.057 0.000 1.119 274 P CB 1.017 32.730 31.700 0.021 0.000 1.762 275 V N 6.469 126.443 119.914 0.100 0.000 2.326 275 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 275 V C -0.275 175.827 176.094 0.013 0.000 1.015 275 V CA -0.685 61.652 62.300 0.063 0.000 0.823 275 V CB 1.335 33.194 31.823 0.060 0.000 1.009 275 V HN 0.353 nan 8.190 nan 0.000 0.436 276 I N 5.293 125.836 120.570 -0.045 0.000 2.548 276 I HA 0.455 4.624 4.170 -0.000 0.000 0.287 276 I C 1.016 177.021 176.117 -0.186 0.000 1.103 276 I CA 0.319 61.565 61.300 -0.089 0.000 1.049 276 I CB 2.216 40.155 38.000 -0.102 0.000 1.232 276 I HN 0.577 nan 8.210 nan 0.000 0.429 277 S N 6.222 121.863 115.700 -0.099 0.000 2.482 277 S HA 0.050 4.520 4.470 -0.000 0.000 0.226 277 S C 1.241 175.765 174.600 -0.125 0.000 1.048 277 S CA 1.644 59.794 58.200 -0.083 0.000 1.158 277 S CB -0.619 62.575 63.200 -0.010 0.000 1.130 277 S HN 1.919 nan 8.310 nan 0.000 0.413 278 A N 0.219 123.031 122.820 -0.013 0.000 2.836 278 A HA 0.125 4.445 4.320 -0.000 0.000 0.206 278 A C 1.441 179.189 177.584 0.274 0.000 2.193 278 A CA 0.817 52.923 52.037 0.116 0.000 1.435 278 A CB -1.232 17.793 19.000 0.042 0.000 0.911 278 A HN 0.607 nan 8.150 nan 0.000 0.430 279 E N 0.803 121.094 120.200 0.153 0.000 2.427 279 E HA 0.231 4.581 4.350 -0.000 0.000 0.196 279 E C 0.729 177.406 176.600 0.129 0.000 1.028 279 E CA 1.357 57.827 56.400 0.117 0.000 0.864 279 E CB 0.058 29.799 29.700 0.067 0.000 0.813 279 E HN 0.533 nan 8.360 nan 0.000 0.514 280 K N -0.039 120.479 120.400 0.197 0.000 2.350 280 K HA 0.656 4.976 4.320 -0.000 0.000 0.241 280 K C -1.250 175.518 176.600 0.280 0.000 0.994 280 K CA -0.964 55.428 56.287 0.175 0.000 0.839 280 K CB 1.661 34.241 32.500 0.132 0.000 1.244 280 K HN 0.061 nan 8.250 nan 0.000 0.443 281 A N 2.986 125.893 122.820 0.146 0.000 2.347 281 A HA 0.219 4.539 4.320 -0.000 0.000 0.287 281 A C 0.161 177.901 177.584 0.261 0.000 1.199 281 A CA -0.237 51.839 52.037 0.065 0.000 0.851 281 A CB -0.510 18.497 19.000 0.011 0.000 1.118 281 A HN 0.869 nan 8.150 nan 0.000 0.525 282 Y N 0.959 121.311 120.300 0.086 0.000 2.497 282 Y HA -0.116 4.433 4.550 -0.000 0.000 0.292 282 Y C 1.306 177.309 175.900 0.171 0.000 1.137 282 Y CA 0.545 58.704 58.100 0.098 0.000 1.285 282 Y CB -0.214 38.289 38.460 0.071 0.000 0.991 282 Y HN 0.982 nan 8.280 nan 0.000 0.556 283 H N 0.687 119.808 119.070 0.085 0.000 2.976 283 H HA -0.242 4.314 4.556 -0.000 0.000 0.273 283 H C 1.109 176.456 175.328 0.032 0.000 1.259 283 H CA 0.521 56.591 56.048 0.038 0.000 1.122 283 H CB -1.517 28.282 29.762 0.061 0.000 1.298 283 H HN 0.606 nan 8.280 nan 0.000 0.379 284 E N -1.784 118.413 120.200 -0.005 0.000 4.908 284 E HA -0.357 3.993 4.350 -0.000 0.000 0.164 284 E C -0.243 176.383 176.600 0.043 0.000 1.196 284 E CA 2.141 58.520 56.400 -0.034 0.000 2.347 284 E CB -0.787 28.840 29.700 -0.123 0.000 1.786 284 E HN 0.778 nan 8.360 nan 0.000 0.456 285 Q N -0.929 118.898 119.800 0.044 0.000 2.900 285 Q HA 0.594 4.934 4.340 -0.000 0.000 0.297 285 Q C -1.640 174.435 176.000 0.125 0.000 0.889 285 Q CA -0.228 55.629 55.803 0.089 0.000 0.777 285 Q CB 1.420 30.189 28.738 0.052 0.000 1.518 285 Q HN 0.199 nan 8.270 nan 0.000 0.430 286 L N 1.352 122.654 121.223 0.131 0.000 2.356 286 L HA 0.600 4.940 4.340 -0.000 0.000 0.277 286 L C 0.034 176.973 176.870 0.116 0.000 0.996 286 L CA -1.099 53.829 54.840 0.148 0.000 0.822 286 L CB 1.738 43.880 42.059 0.137 0.000 1.256 286 L HN 0.771 nan 8.230 nan 0.000 0.413 287 S N 1.038 116.803 115.700 0.109 0.000 2.542 287 S HA -0.003 4.467 4.470 -0.000 0.000 0.287 287 S C 1.153 175.819 174.600 0.111 0.000 1.315 287 S CA -0.685 57.570 58.200 0.090 0.000 1.037 287 S CB 0.859 64.107 63.200 0.080 0.000 0.822 287 S HN 0.403 nan 8.310 nan 0.000 0.513 288 V N 1.623 121.601 119.914 0.107 0.000 3.284 288 V HA 0.006 4.125 4.120 -0.000 0.000 0.273 288 V C 1.938 178.158 176.094 0.211 0.000 1.178 288 V CA 1.643 64.037 62.300 0.156 0.000 1.177 288 V CB -2.223 29.658 31.823 0.096 0.000 0.793 288 V HN 1.025 nan 8.190 nan 0.000 0.536 289 A N -1.028 121.884 122.820 0.153 0.000 2.340 289 A HA 0.224 4.544 4.320 -0.000 0.000 0.213 289 A C 1.846 179.510 177.584 0.133 0.000 1.299 289 A CA 0.020 52.149 52.037 0.154 0.000 0.994 289 A CB 0.138 19.194 19.000 0.093 0.000 1.132 289 A HN 0.407 nan 8.150 nan 0.000 0.519 290 E N 0.020 120.291 120.200 0.119 0.000 2.268 290 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 290 E C 1.382 178.050 176.600 0.113 0.000 0.995 290 E CA 0.902 57.368 56.400 0.109 0.000 0.836 290 E CB -0.046 29.726 29.700 0.120 0.000 0.763 290 E HN 0.695 nan 8.360 nan 0.000 0.491 291 I N -0.254 120.391 120.570 0.125 0.000 2.364 291 I HA -0.127 4.043 4.170 -0.000 0.000 0.241 291 I C 1.963 178.159 176.117 0.130 0.000 1.082 291 I CA 0.697 62.059 61.300 0.102 0.000 1.401 291 I CB 0.146 38.190 38.000 0.074 0.000 1.126 291 I HN -0.060 nan 8.210 nan 0.000 0.429 292 T N 1.799 116.471 114.554 0.198 0.000 4.354 292 T HA 0.019 4.369 4.350 -0.000 0.000 0.234 292 T C 0.616 175.604 174.700 0.480 0.000 0.798 292 T CA 0.691 63.003 62.100 0.353 0.000 0.885 292 T CB -0.809 68.337 68.868 0.463 0.000 1.350 292 T HN 0.332 nan 8.240 nan 0.000 0.755 293 N N -0.446 118.511 118.700 0.429 0.000 2.143 293 N HA 0.124 4.864 4.740 -0.000 0.000 0.294 293 N C 1.763 177.460 175.510 0.310 0.000 0.929 293 N CA 0.603 53.864 53.050 0.353 0.000 0.723 293 N CB -0.376 38.193 38.487 0.137 0.000 1.981 293 N HN 0.416 nan 8.380 nan 0.000 0.854 294 A N 0.987 123.920 122.820 0.189 0.000 1.930 294 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 294 A C 2.368 180.004 177.584 0.088 0.000 1.175 294 A CA 1.443 53.549 52.037 0.114 0.000 0.627 294 A CB -1.043 18.003 19.000 0.077 0.000 0.815 294 A HN 0.506 nan 8.150 nan 0.000 0.443 295 C N -1.340 118.004 119.300 0.073 0.000 2.399 295 C HA -0.041 4.419 4.460 -0.000 0.000 0.296 295 C C 1.451 176.237 174.990 -0.340 0.000 1.415 295 C CA 0.905 59.838 59.018 -0.140 0.000 1.798 295 C CB -1.816 25.800 27.740 -0.206 0.000 1.802 295 C HN 0.479 nan 8.230 nan 0.000 0.549 296 F N 0.138 120.096 119.950 0.013 0.000 2.683 296 F HA 0.431 4.958 4.527 -0.000 0.000 0.306 296 F C 0.602 176.415 175.800 0.022 0.000 1.102 296 F CA -0.300 57.715 58.000 0.025 0.000 1.244 296 F CB -0.159 38.868 39.000 0.045 0.000 1.029 296 F HN 0.027 nan 8.300 nan 0.000 0.545 297 E N 2.217 122.496 120.200 0.132 0.000 2.249 297 E HA 0.209 4.559 4.350 -0.000 0.000 0.280 297 E C -1.456 175.171 176.600 0.045 0.000 1.016 297 E CA -2.227 54.227 56.400 0.089 0.000 0.830 297 E CB 0.876 30.620 29.700 0.074 0.000 1.081 297 E HN -0.121 nan 8.360 nan 0.000 0.395 298 P HA -0.304 nan 4.420 nan 0.000 0.208 298 P C 0.639 177.947 177.300 0.014 0.000 1.180 298 P CA 1.755 64.865 63.100 0.017 0.000 0.935 298 P CB -0.018 31.693 31.700 0.019 0.000 0.785 299 A N -0.650 122.184 122.820 0.023 0.000 2.298 299 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 299 A C 1.632 179.232 177.584 0.025 0.000 1.193 299 A CA 1.526 53.578 52.037 0.026 0.000 0.697 299 A CB -1.785 17.234 19.000 0.032 0.000 0.774 299 A HN 0.443 nan 8.150 nan 0.000 0.492 300 N N -0.926 117.785 118.700 0.019 0.000 2.238 300 N HA 0.084 4.824 4.740 -0.000 0.000 0.222 300 N C 0.119 175.634 175.510 0.008 0.000 1.133 300 N CA -0.200 52.863 53.050 0.021 0.000 0.854 300 N CB 0.340 38.840 38.487 0.022 0.000 1.041 300 N HN 0.659 nan 8.380 nan 0.000 0.510 301 Q N -0.219 119.579 119.800 -0.003 0.000 2.239 301 Q HA 0.326 4.666 4.340 -0.000 0.000 0.193 301 Q C 0.415 176.418 176.000 0.006 0.000 1.004 301 Q CA -0.585 55.209 55.803 -0.015 0.000 1.040 301 Q CB 0.926 29.641 28.738 -0.038 0.000 1.149 301 Q HN 0.013 nan 8.270 nan 0.000 0.535 302 M N -0.099 119.504 119.600 0.006 0.000 2.247 302 M HA 0.128 4.608 4.480 -0.000 0.000 0.191 302 M C -0.055 176.243 176.300 -0.003 0.000 1.331 302 M CA 0.206 55.521 55.300 0.025 0.000 1.215 302 M CB 0.095 32.728 32.600 0.055 0.000 0.979 302 M HN 0.340 nan 8.290 nan 0.000 0.451 303 V N 2.632 122.524 119.914 -0.036 0.000 2.506 303 V HA -0.103 4.017 4.120 -0.000 0.000 0.296 303 V C 0.684 176.723 176.094 -0.092 0.000 1.004 303 V CA 0.189 62.422 62.300 -0.113 0.000 1.150 303 V CB -0.927 30.809 31.823 -0.145 0.000 0.911 303 V HN 0.367 nan 8.190 nan 0.000 0.476 304 K N 4.345 124.693 120.400 -0.087 0.000 2.146 304 K HA 0.078 4.398 4.320 -0.000 0.000 0.220 304 K C 0.536 177.112 176.600 -0.041 0.000 1.227 304 K CA -0.274 55.988 56.287 -0.041 0.000 1.185 304 K CB -0.427 32.065 32.500 -0.013 0.000 1.333 304 K HN 0.924 nan 8.250 nan 0.000 0.242 305 C N 1.331 120.604 119.300 -0.046 0.000 1.319 305 C HA 0.325 4.785 4.460 -0.000 0.000 0.170 305 C C 0.051 175.035 174.990 -0.011 0.000 3.029 305 C CA -0.097 58.902 59.018 -0.031 0.000 1.842 305 C CB 0.548 28.252 27.740 -0.061 0.000 2.315 305 C HN 0.878 nan 8.230 nan 0.000 0.249 306 D N -0.916 119.464 120.400 -0.034 0.000 3.279 306 D HA 0.090 4.730 4.640 -0.000 0.000 0.170 306 D C -2.464 173.717 176.300 -0.199 0.000 1.215 306 D CA -0.298 53.648 54.000 -0.090 0.000 1.618 306 D CB -0.324 40.470 40.800 -0.010 0.000 1.028 306 D HN 0.171 nan 8.370 nan 0.000 0.783 307 P HA 0.006 nan 4.420 nan 0.000 0.261 307 P C 1.124 178.365 177.300 -0.098 0.000 1.297 307 P CA 0.324 63.368 63.100 -0.093 0.000 0.757 307 P CB -0.245 31.400 31.700 -0.092 0.000 1.149 308 R N 0.408 120.694 120.500 -0.358 0.000 2.276 308 R HA -0.059 4.281 4.340 -0.000 0.000 0.203 308 R C 0.056 176.121 176.300 -0.390 0.000 1.017 308 R CA 0.766 56.623 56.100 -0.404 0.000 1.010 308 R CB -0.021 29.971 30.300 -0.513 0.000 0.900 308 R HN 0.314 nan 8.270 nan 0.000 0.469 309 H N -1.109 117.992 119.070 0.053 0.000 2.379 309 H HA 0.439 4.995 4.556 -0.000 0.000 0.229 309 H C -0.559 174.801 175.328 0.054 0.000 1.423 309 H CA -0.187 55.890 56.048 0.047 0.000 1.375 309 H CB 0.861 30.647 29.762 0.039 0.000 1.592 309 H HN 0.283 nan 8.280 nan 0.000 0.507 310 G N 1.644 110.514 108.800 0.116 0.000 2.476 310 G HA2 0.180 4.140 3.960 -0.000 0.000 0.309 310 G HA3 0.180 4.140 3.960 -0.000 0.000 0.309 310 G C -1.106 173.864 174.900 0.115 0.000 1.575 310 G CA -1.235 43.926 45.100 0.102 0.000 0.913 310 G HN 0.266 nan 8.290 nan 0.000 0.623 311 K N 2.203 122.655 120.400 0.086 0.000 2.262 311 K HA 0.378 4.698 4.320 -0.000 0.000 0.288 311 K C -0.616 176.010 176.600 0.044 0.000 1.090 311 K CA -0.710 55.611 56.287 0.057 0.000 0.918 311 K CB 0.558 33.084 32.500 0.045 0.000 1.139 311 K HN 0.356 nan 8.250 nan 0.000 0.462 312 Y N 2.817 122.909 120.300 -0.346 0.000 2.903 312 Y HA -0.158 4.392 4.550 -0.000 0.000 0.338 312 Y C 1.331 177.035 175.900 -0.327 0.000 1.265 312 Y CA 0.100 57.945 58.100 -0.426 0.000 1.532 312 Y CB 0.141 38.116 38.460 -0.807 0.000 1.293 312 Y HN 0.610 nan 8.280 nan 0.000 0.609 313 M N 1.297 120.824 119.600 -0.121 0.000 2.333 313 M HA 0.369 4.849 4.480 -0.000 0.000 0.257 313 M C 0.758 177.004 176.300 -0.090 0.000 1.078 313 M CA 0.613 55.790 55.300 -0.204 0.000 1.005 313 M CB 0.553 33.078 32.600 -0.124 0.000 1.444 313 M HN 0.708 nan 8.290 nan 0.000 0.496 314 A N -0.954 121.857 122.820 -0.014 0.000 2.588 314 A HA 0.666 4.986 4.320 -0.000 0.000 0.172 314 A C -0.875 176.770 177.584 0.101 0.000 1.149 314 A CA 0.025 52.092 52.037 0.050 0.000 1.987 314 A CB 0.481 19.473 19.000 -0.014 0.000 2.500 314 A HN 0.291 nan 8.150 nan 0.000 0.982 315 C N -0.595 118.700 119.300 -0.008 0.000 0.515 315 C HA 0.209 4.669 4.460 -0.000 0.000 0.071 315 C C -0.577 174.338 174.990 -0.125 0.000 0.206 315 C CA -0.558 58.410 59.018 -0.083 0.000 0.871 315 C CB -2.005 25.711 27.740 -0.039 0.000 3.153 315 C HN 2.481 nan 8.230 nan 0.000 1.089 316 C N 8.465 127.694 119.300 -0.117 0.000 2.833 316 C HA 0.617 5.077 4.460 -0.000 0.000 0.383 316 C C -0.235 174.752 174.990 -0.004 0.000 1.058 316 C CA -0.949 58.054 59.018 -0.025 0.000 1.259 316 C CB -0.312 27.451 27.740 0.039 0.000 1.726 316 C HN 1.091 nan 8.230 nan 0.000 0.484 317 L N 3.279 124.551 121.223 0.081 0.000 2.473 317 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 317 L C -0.081 176.838 176.870 0.082 0.000 1.215 317 L CA -0.280 54.614 54.840 0.089 0.000 0.823 317 L CB 0.525 42.783 42.059 0.332 0.000 1.099 317 L HN 0.561 nan 8.230 nan 0.000 0.483 318 L N 2.829 124.026 121.223 -0.043 0.000 2.485 318 L HA 0.389 4.729 4.340 -0.000 0.000 0.260 318 L C -0.735 176.062 176.870 -0.121 0.000 0.998 318 L CA -0.264 54.561 54.840 -0.025 0.000 0.883 318 L CB 0.853 42.878 42.059 -0.056 0.000 1.196 318 L HN 0.352 nan 8.230 nan 0.000 0.443 319 Y N 2.656 122.932 120.300 -0.040 0.000 2.335 319 Y HA 0.638 5.188 4.550 -0.000 0.000 0.323 319 Y C 0.725 176.589 175.900 -0.060 0.000 1.224 319 Y CA -0.291 57.781 58.100 -0.046 0.000 1.241 319 Y CB 1.308 39.759 38.460 -0.014 0.000 1.235 319 Y HN 0.496 nan 8.280 nan 0.000 0.492 320 R N 0.200 120.742 120.500 0.071 0.000 2.771 320 R HA 0.632 4.972 4.340 -0.000 0.000 0.274 320 R C -0.910 175.435 176.300 0.076 0.000 0.987 320 R CA -0.306 55.821 56.100 0.046 0.000 0.908 320 R CB 1.912 32.220 30.300 0.013 0.000 1.213 320 R HN 0.929 nan 8.270 nan 0.000 0.468 321 G N 4.199 113.051 108.800 0.088 0.000 2.905 321 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.245 321 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.245 321 G C -0.737 174.257 174.900 0.157 0.000 1.004 321 G CA 0.052 45.224 45.100 0.120 0.000 1.089 321 G HN 1.087 nan 8.290 nan 0.000 0.456 322 D N -1.597 118.953 120.400 0.250 0.000 7.839 322 D HA -0.063 4.577 4.640 -0.000 0.000 0.127 322 D C 0.107 176.563 176.300 0.261 0.000 1.013 322 D CA 1.213 55.455 54.000 0.405 0.000 0.897 322 D CB -0.364 40.584 40.800 0.247 0.000 1.630 322 D HN 1.039 nan 8.370 nan 0.000 0.925 323 V N 1.998 122.086 119.914 0.291 0.000 2.888 323 V HA 0.279 4.399 4.120 -0.000 0.000 0.309 323 V C 0.139 176.316 176.094 0.139 0.000 1.114 323 V CA -1.115 61.269 62.300 0.140 0.000 0.940 323 V CB 2.400 34.258 31.823 0.058 0.000 1.021 323 V HN 0.479 nan 8.190 nan 0.000 0.426 324 V N 5.144 125.089 119.914 0.052 0.000 2.364 324 V HA 0.265 4.384 4.120 -0.000 0.000 0.272 324 V C -1.474 174.599 176.094 -0.035 0.000 1.036 324 V CA -1.441 60.876 62.300 0.028 0.000 0.880 324 V CB 1.135 32.961 31.823 0.003 0.000 0.991 324 V HN 0.745 nan 8.190 nan 0.000 0.460 325 P HA -0.275 nan 4.420 nan 0.000 0.219 325 P C 1.694 178.941 177.300 -0.090 0.000 1.158 325 P CA 1.441 64.489 63.100 -0.086 0.000 0.895 325 P CB 0.159 31.829 31.700 -0.050 0.000 0.792 326 K N -0.819 119.545 120.400 -0.060 0.000 2.366 326 K HA -0.242 4.078 4.320 -0.000 0.000 0.202 326 K C 1.607 178.170 176.600 -0.062 0.000 1.045 326 K CA 1.675 57.928 56.287 -0.056 0.000 0.934 326 K CB -0.367 32.109 32.500 -0.040 0.000 0.746 326 K HN 0.147 nan 8.250 nan 0.000 0.470 327 D N -0.749 119.607 120.400 -0.073 0.000 2.388 327 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 327 D C 1.693 177.934 176.300 -0.099 0.000 1.035 327 D CA 0.224 54.183 54.000 -0.067 0.000 0.875 327 D CB 0.505 41.277 40.800 -0.047 0.000 0.984 327 D HN 0.004 nan 8.370 nan 0.000 0.508 328 V N 2.586 122.396 119.914 -0.175 0.000 2.216 328 V HA -0.325 3.795 4.120 -0.000 0.000 0.243 328 V C 2.092 178.111 176.094 -0.126 0.000 1.044 328 V CA 2.296 64.440 62.300 -0.260 0.000 0.995 328 V CB -1.024 30.530 31.823 -0.448 0.000 0.633 328 V HN 0.298 nan 8.190 nan 0.000 0.446 329 N N 2.144 120.769 118.700 -0.126 0.000 2.405 329 N HA -0.193 4.547 4.740 -0.000 0.000 0.189 329 N C 1.439 176.890 175.510 -0.099 0.000 1.021 329 N CA 1.584 54.559 53.050 -0.125 0.000 0.891 329 N CB -0.728 37.678 38.487 -0.135 0.000 0.955 329 N HN 0.482 nan 8.380 nan 0.000 0.443 330 A N -0.141 122.636 122.820 -0.072 0.000 2.032 330 A HA 0.095 4.415 4.320 -0.000 0.000 0.221 330 A C 2.337 179.896 177.584 -0.042 0.000 1.165 330 A CA 1.877 53.884 52.037 -0.051 0.000 0.645 330 A CB -0.747 18.233 19.000 -0.034 0.000 0.807 330 A HN 0.549 nan 8.150 nan 0.000 0.453 331 A N -0.925 121.880 122.820 -0.026 0.000 2.013 331 A HA 0.322 4.642 4.320 -0.000 0.000 0.204 331 A C 1.808 179.351 177.584 -0.069 0.000 1.262 331 A CA 0.497 52.520 52.037 -0.023 0.000 0.800 331 A CB -0.229 18.799 19.000 0.046 0.000 0.909 331 A HN 0.347 nan 8.150 nan 0.000 0.472 332 I N 0.426 120.962 120.570 -0.057 0.000 2.623 332 I HA -0.308 3.862 4.170 -0.000 0.000 0.261 332 I C 2.557 178.545 176.117 -0.216 0.000 1.204 332 I CA 0.932 62.134 61.300 -0.164 0.000 1.444 332 I CB -0.235 37.547 38.000 -0.364 0.000 1.094 332 I HN 0.431 nan 8.210 nan 0.000 0.451 333 A N 1.113 123.843 122.820 -0.150 0.000 1.908 333 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 333 A C 2.432 179.956 177.584 -0.099 0.000 1.378 333 A CA 1.573 53.534 52.037 -0.126 0.000 0.613 333 A CB -1.314 17.626 19.000 -0.100 0.000 1.053 333 A HN 0.402 nan 8.150 nan 0.000 0.484 334 T N 0.943 115.449 114.554 -0.080 0.000 2.656 334 T HA -0.378 3.972 4.350 -0.000 0.000 0.262 334 T C 1.743 176.393 174.700 -0.082 0.000 1.070 334 T CA 2.867 64.927 62.100 -0.067 0.000 1.160 334 T CB -1.558 67.277 68.868 -0.054 0.000 0.855 334 T HN 0.930 nan 8.240 nan 0.000 0.456 335 I N 1.030 121.528 120.570 -0.120 0.000 2.076 335 I HA -0.071 4.099 4.170 -0.000 0.000 0.237 335 I C 2.503 178.570 176.117 -0.085 0.000 1.059 335 I CA 2.170 63.382 61.300 -0.146 0.000 1.317 335 I CB -0.786 37.043 38.000 -0.284 0.000 1.037 335 I HN 0.092 nan 8.210 nan 0.000 0.398 336 K N 1.169 121.526 120.400 -0.072 0.000 2.163 336 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 336 K C 1.931 178.505 176.600 -0.043 0.000 1.048 336 K CA 2.623 58.882 56.287 -0.046 0.000 0.928 336 K CB -1.181 31.269 32.500 -0.082 0.000 0.716 336 K HN 0.643 nan 8.250 nan 0.000 0.459 337 T N 0.844 115.367 114.554 -0.052 0.000 3.025 337 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 337 T C 0.108 174.789 174.700 -0.032 0.000 1.126 337 T CA 0.790 62.866 62.100 -0.041 0.000 1.105 337 T CB -0.069 68.774 68.868 -0.041 0.000 0.884 337 T HN 0.035 nan 8.240 nan 0.000 0.522 338 K N 2.280 122.660 120.400 -0.034 0.000 2.248 338 K HA 0.277 4.597 4.320 -0.000 0.000 0.281 338 K C 1.027 177.616 176.600 -0.018 0.000 1.054 338 K CA -0.528 55.744 56.287 -0.026 0.000 0.903 338 K CB 1.263 33.743 32.500 -0.032 0.000 1.077 338 K HN 0.178 nan 8.250 nan 0.000 0.474 339 R N 0.958 121.451 120.500 -0.011 0.000 2.211 339 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 339 R C 0.879 177.176 176.300 -0.005 0.000 1.144 339 R CA 1.690 57.787 56.100 -0.006 0.000 0.992 339 R CB -1.446 28.853 30.300 -0.001 0.000 0.869 339 R HN 0.689 nan 8.270 nan 0.000 0.462 340 T N -2.052 112.496 114.554 -0.010 0.000 4.169 340 T HA 0.213 4.563 4.350 -0.000 0.000 0.413 340 T C 1.284 175.958 174.700 -0.043 0.000 1.164 340 T CA 0.193 62.283 62.100 -0.017 0.000 0.996 340 T CB -0.008 68.852 68.868 -0.013 0.000 1.636 340 T HN 0.157 nan 8.240 nan 0.000 0.511 341 I N -1.526 118.994 120.570 -0.083 0.000 4.896 341 I HA -0.356 3.813 4.170 -0.000 0.000 0.038 341 I C 0.106 176.076 176.117 -0.245 0.000 0.635 341 I CA 2.202 63.366 61.300 -0.227 0.000 0.268 341 I CB -1.931 35.955 38.000 -0.190 0.000 0.352 341 I HN 1.034 nan 8.210 nan 0.000 0.150 342 Q N -0.330 119.398 119.800 -0.119 0.000 3.203 342 Q HA -0.059 4.281 4.340 -0.000 0.000 0.033 342 Q C -0.834 175.131 176.000 -0.058 0.000 1.693 342 Q CA 1.284 57.092 55.803 0.009 0.000 0.254 342 Q CB -1.292 27.445 28.738 -0.002 0.000 0.583 342 Q HN 0.529 nan 8.270 nan 0.000 0.322 343 F N -0.003 119.858 119.950 -0.148 0.000 2.635 343 F HA 0.600 5.127 4.527 -0.000 0.000 0.362 343 F C 1.779 177.508 175.800 -0.119 0.000 1.182 343 F CA -0.670 57.248 58.000 -0.137 0.000 1.119 343 F CB 0.487 39.398 39.000 -0.149 0.000 1.713 343 F HN 0.335 nan 8.300 nan 0.000 0.512 344 V N -0.420 119.518 119.914 0.039 0.000 4.182 344 V HA 0.122 4.242 4.120 -0.000 0.000 0.169 344 V C 0.007 176.033 176.094 -0.112 0.000 1.250 344 V CA 0.410 62.643 62.300 -0.111 0.000 1.451 344 V CB 0.171 31.715 31.823 -0.464 0.000 1.621 344 V HN 0.746 nan 8.190 nan 0.000 0.423 345 D N -1.435 118.781 120.400 -0.308 0.000 2.845 345 D HA -0.025 4.615 4.640 -0.000 0.000 0.155 345 D C 1.587 177.801 176.300 -0.142 0.000 1.490 345 D CA 0.397 54.341 54.000 -0.093 0.000 1.548 345 D CB -0.603 40.298 40.800 0.168 0.000 1.523 345 D HN 0.578 nan 8.370 nan 0.000 0.233 346 W N 2.520 123.862 121.300 0.069 0.000 2.900 346 W HA 0.163 4.823 4.660 -0.000 0.000 0.277 346 W C -0.316 176.231 176.519 0.048 0.000 1.260 346 W CA -0.426 56.956 57.345 0.061 0.000 1.257 346 W CB -1.660 27.853 29.460 0.088 0.000 1.133 346 W HN -0.143 nan 8.180 nan 0.000 0.648 347 C N 2.237 121.430 119.300 -0.178 0.000 2.642 347 C HA 0.262 4.721 4.460 -0.000 0.000 0.344 347 C C -1.714 173.188 174.990 -0.146 0.000 1.110 347 C CA -1.494 57.436 59.018 -0.147 0.000 1.298 347 C CB 1.923 29.505 27.740 -0.263 0.000 1.827 347 C HN -0.084 nan 8.230 nan 0.000 0.467 348 P HA -0.002 nan 4.420 nan 0.000 0.257 348 P C 0.777 177.897 177.300 -0.300 0.000 1.359 348 P CA 0.733 63.740 63.100 -0.156 0.000 1.239 348 P CB -0.316 31.332 31.700 -0.086 0.000 1.549 349 T N 1.671 115.899 114.554 -0.544 0.000 2.597 349 T HA 0.067 4.416 4.350 -0.000 0.000 0.216 349 T C 0.906 174.952 174.700 -1.090 0.000 0.863 349 T CA 0.366 61.622 62.100 -1.406 0.000 3.853 349 T CB -1.088 67.037 68.868 -1.239 0.000 0.620 349 T HN 0.461 nan 8.240 nan 0.000 0.218 350 G N 0.684 109.194 108.800 -0.482 0.000 3.302 350 G HA2 0.722 4.681 3.960 -0.000 0.000 0.170 350 G HA3 0.722 4.681 3.960 -0.000 0.000 0.170 350 G C -0.996 174.357 174.900 0.754 0.000 1.119 350 G CA -0.858 44.290 45.100 0.080 0.000 0.826 350 G HN 0.363 nan 8.290 nan 0.000 0.646 351 F N -2.166 117.825 119.950 0.069 0.000 3.342 351 F HA 0.752 5.279 4.527 -0.000 0.000 0.323 351 F C 0.607 176.456 175.800 0.083 0.000 1.398 351 F CA -0.896 57.183 58.000 0.131 0.000 1.025 351 F CB 1.204 40.286 39.000 0.136 0.000 1.638 351 F HN 0.375 nan 8.300 nan 0.000 0.473 352 K N -0.429 120.165 120.400 0.323 0.000 2.541 352 K HA 0.243 4.563 4.320 -0.000 0.000 0.151 352 K C -1.679 175.011 176.600 0.151 0.000 1.459 352 K CA 0.198 56.583 56.287 0.163 0.000 1.096 352 K CB -0.285 32.274 32.500 0.099 0.000 1.331 352 K HN 0.180 nan 8.250 nan 0.000 0.480 353 V N 1.680 121.740 119.914 0.244 0.000 2.971 353 V HA 0.012 4.132 4.120 -0.000 0.000 0.289 353 V C 0.917 177.090 176.094 0.131 0.000 1.298 353 V CA 1.352 63.794 62.300 0.238 0.000 1.374 353 V CB -0.216 31.776 31.823 0.280 0.000 0.823 353 V HN 0.411 nan 8.190 nan 0.000 0.473 354 G N 5.067 113.942 108.800 0.125 0.000 2.513 354 G HA2 0.705 4.665 3.960 -0.000 0.000 0.317 354 G HA3 0.705 4.665 3.960 -0.000 0.000 0.317 354 G C -1.251 173.686 174.900 0.062 0.000 1.277 354 G CA -0.733 44.394 45.100 0.045 0.000 0.955 354 G HN 0.504 nan 8.290 nan 0.000 0.484 355 I N 1.827 122.376 120.570 -0.035 0.000 2.441 355 I HA 0.372 4.542 4.170 -0.000 0.000 0.295 355 I C -0.236 175.709 176.117 -0.286 0.000 0.994 355 I CA -1.101 60.145 61.300 -0.090 0.000 1.144 355 I CB 1.977 39.897 38.000 -0.133 0.000 1.314 355 I HN 0.297 nan 8.210 nan 0.000 0.445 356 N N 4.023 122.590 118.700 -0.223 0.000 2.342 356 N HA 0.234 4.974 4.740 -0.000 0.000 0.293 356 N C 0.030 175.392 175.510 -0.247 0.000 1.026 356 N CA -0.328 52.563 53.050 -0.266 0.000 0.857 356 N CB 1.493 39.964 38.487 -0.027 0.000 1.256 356 N HN 0.373 nan 8.380 nan 0.000 0.484 357 Y N 0.751 121.068 120.300 0.028 0.000 2.314 357 Y HA 0.060 4.610 4.550 -0.000 0.000 0.294 357 Y C 1.151 177.083 175.900 0.053 0.000 1.119 357 Y CA 0.152 58.269 58.100 0.028 0.000 1.179 357 Y CB -0.461 37.998 38.460 -0.001 0.000 1.025 357 Y HN 0.537 nan 8.280 nan 0.000 0.541 358 E N 4.111 124.415 120.200 0.173 0.000 2.765 358 E HA -0.090 4.260 4.350 -0.000 0.000 0.256 358 E C -2.354 174.338 176.600 0.153 0.000 0.935 358 E CA -1.255 55.256 56.400 0.185 0.000 0.954 358 E CB 0.360 30.235 29.700 0.292 0.000 0.908 358 E HN 0.067 nan 8.360 nan 0.000 0.500 359 P HA 0.110 nan 4.420 nan 0.000 0.274 359 P C -2.552 174.801 177.300 0.089 0.000 1.231 359 P CA -1.533 61.628 63.100 0.101 0.000 0.790 359 P CB 0.423 32.175 31.700 0.086 0.000 0.951 360 P HA 0.054 nan 4.420 nan 0.000 0.269 360 P C -0.293 177.041 177.300 0.056 0.000 1.252 360 P CA 0.310 63.455 63.100 0.074 0.000 0.780 360 P CB -0.271 31.477 31.700 0.080 0.000 0.829 361 T N 3.510 118.091 114.554 0.044 0.000 2.779 361 T HA 0.249 4.599 4.350 -0.000 0.000 0.296 361 T C 0.556 175.255 174.700 -0.002 0.000 0.938 361 T CA -0.080 62.032 62.100 0.020 0.000 1.119 361 T CB 0.369 69.245 68.868 0.012 0.000 0.891 361 T HN 0.124 nan 8.240 nan 0.000 0.526 362 V N 4.061 123.969 119.914 -0.010 0.000 2.815 362 V HA 0.681 4.801 4.120 -0.000 0.000 0.314 362 V C 0.217 176.288 176.094 -0.038 0.000 1.064 362 V CA -0.883 61.397 62.300 -0.032 0.000 0.952 362 V CB 2.086 33.889 31.823 -0.033 0.000 1.020 362 V HN 0.804 nan 8.190 nan 0.000 0.439 363 V N 1.070 120.952 119.914 -0.054 0.000 2.994 363 V HA 0.671 4.791 4.120 -0.000 0.000 0.318 363 V C -2.686 173.379 176.094 -0.048 0.000 1.085 363 V CA -2.979 59.289 62.300 -0.053 0.000 0.998 363 V CB 1.339 33.120 31.823 -0.069 0.000 1.063 363 V HN 0.710 nan 8.190 nan 0.000 0.447 364 P HA 0.216 nan 4.420 nan 0.000 0.250 364 P C 1.045 178.323 177.300 -0.036 0.000 1.198 364 P CA 1.871 64.950 63.100 -0.033 0.000 1.118 364 P CB -0.031 31.651 31.700 -0.031 0.000 1.208 365 G N 3.325 112.105 108.800 -0.034 0.000 2.412 365 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 365 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 365 G C 1.403 176.275 174.900 -0.047 0.000 1.038 365 G CA 0.417 45.497 45.100 -0.034 0.000 0.628 365 G HN 0.578 nan 8.290 nan 0.000 0.531 366 G N -0.199 108.567 108.800 -0.056 0.000 2.402 366 G HA2 0.035 3.995 3.960 -0.000 0.000 0.216 366 G HA3 0.035 3.995 3.960 -0.000 0.000 0.216 366 G C 1.252 176.101 174.900 -0.085 0.000 1.162 366 G CA 1.704 46.761 45.100 -0.071 0.000 0.777 366 G HN 0.503 nan 8.290 nan 0.000 0.539 367 D N -0.212 120.136 120.400 -0.086 0.000 2.338 367 D HA 0.152 4.792 4.640 -0.000 0.000 0.208 367 D C 0.157 176.399 176.300 -0.097 0.000 0.997 367 D CA 0.002 53.941 54.000 -0.101 0.000 0.880 367 D CB 0.628 41.370 40.800 -0.096 0.000 0.980 367 D HN 0.048 nan 8.370 nan 0.000 0.509 368 L N 0.249 121.421 121.223 -0.085 0.000 2.827 368 L HA -0.147 4.193 4.340 -0.000 0.000 0.637 368 L C -0.210 176.573 176.870 -0.144 0.000 1.007 368 L CA 0.388 55.170 54.840 -0.096 0.000 1.336 368 L CB -1.976 40.031 42.059 -0.088 0.000 1.826 368 L HN 0.290 nan 8.230 nan 0.000 0.871 369 A N 1.770 124.497 122.820 -0.154 0.000 2.435 369 A HA -0.089 4.231 4.320 -0.000 0.000 0.686 369 A C 0.200 177.695 177.584 -0.148 0.000 0.138 369 A CA 0.765 52.659 52.037 -0.239 0.000 0.025 369 A CB -0.270 18.386 19.000 -0.574 0.000 3.974 369 A HN 0.578 nan 8.150 nan 0.000 0.548 370 K N 1.420 121.771 120.400 -0.083 0.000 2.143 370 K HA 0.603 4.923 4.320 -0.000 0.000 0.272 370 K C 0.226 176.823 176.600 -0.005 0.000 1.001 370 K CA -0.658 55.616 56.287 -0.022 0.000 0.915 370 K CB 1.693 34.200 32.500 0.013 0.000 1.047 370 K HN 0.560 nan 8.250 nan 0.000 0.458 371 V N 2.184 122.111 119.914 0.022 0.000 3.234 371 V HA 0.065 4.185 4.120 -0.000 0.000 0.317 371 V C 0.870 177.001 176.094 0.062 0.000 1.081 371 V CA -0.464 61.863 62.300 0.044 0.000 1.037 371 V CB 1.603 33.457 31.823 0.051 0.000 1.148 371 V HN 0.734 nan 8.190 nan 0.000 0.453 372 Q N 0.278 120.122 119.800 0.073 0.000 2.324 372 Q HA 0.200 4.540 4.340 -0.000 0.000 0.207 372 Q C 0.351 176.397 176.000 0.078 0.000 0.928 372 Q CA 0.824 56.672 55.803 0.075 0.000 0.890 372 Q CB 0.368 29.153 28.738 0.078 0.000 1.001 372 Q HN 0.726 nan 8.270 nan 0.000 0.517 373 R N -0.610 119.934 120.500 0.074 0.000 2.502 373 R HA 0.815 5.155 4.340 -0.000 0.000 0.300 373 R C -1.270 175.043 176.300 0.020 0.000 0.984 373 R CA -0.671 55.475 56.100 0.076 0.000 0.882 373 R CB 1.432 31.800 30.300 0.113 0.000 1.180 373 R HN -0.036 nan 8.270 nan 0.000 0.444 374 A N 2.916 125.727 122.820 -0.015 0.000 2.309 374 A HA 0.655 4.975 4.320 -0.000 0.000 0.298 374 A C -0.420 177.003 177.584 -0.269 0.000 1.165 374 A CA -0.692 51.253 52.037 -0.153 0.000 0.821 374 A CB 1.260 20.200 19.000 -0.099 0.000 1.102 374 A HN 0.502 nan 8.150 nan 0.000 0.500 375 V N 1.280 120.895 119.914 -0.498 0.000 2.655 375 V HA 0.510 4.629 4.120 -0.000 0.000 0.301 375 V C -0.753 174.960 176.094 -0.635 0.000 1.082 375 V CA -0.493 61.463 62.300 -0.574 0.000 0.899 375 V CB 1.238 32.721 31.823 -0.567 0.000 1.014 375 V HN 1.341 nan 8.190 nan 0.000 0.429 376 C N 8.080 127.080 119.300 -0.499 0.000 2.789 376 C HA 0.730 5.190 4.460 -0.000 0.000 0.367 376 C C -0.209 174.646 174.990 -0.226 0.000 1.062 376 C CA -0.649 58.162 59.018 -0.346 0.000 1.297 376 C CB 0.532 28.116 27.740 -0.259 0.000 1.794 376 C HN 1.076 nan 8.230 nan 0.000 0.474 377 M N 4.873 124.329 119.600 -0.240 0.000 0.000 377 M HA 0.790 5.270 4.480 -0.000 0.000 0.000 377 M C -1.544 174.695 176.300 -0.100 0.000 0.000 377 M CA -0.350 54.842 55.300 -0.180 0.000 0.000 377 M CB 1.267 33.704 32.600 -0.271 0.000 0.000 377 M HN 0.583 nan 8.290 nan 0.000 0.000 378 L N 2.089 123.273 121.223 -0.065 0.000 2.555 378 L HA 0.452 4.792 4.340 -0.000 0.000 0.264 378 L C -1.151 175.680 176.870 -0.065 0.000 0.972 378 L CA -0.395 54.449 54.840 0.007 0.000 0.876 378 L CB 2.024 44.180 42.059 0.163 0.000 1.216 378 L HN 1.014 nan 8.230 nan 0.000 0.415 379 S N 0.591 116.197 115.700 -0.155 0.000 2.536 379 S HA 0.563 5.032 4.470 -0.000 0.000 0.287 379 S C -0.712 173.702 174.600 -0.311 0.000 1.101 379 S CA -0.905 57.138 58.200 -0.263 0.000 0.950 379 S CB 2.020 64.954 63.200 -0.443 0.000 1.056 379 S HN 0.598 nan 8.310 nan 0.000 0.481 380 N N 1.223 119.749 118.700 -0.290 0.000 3.091 380 N HA 0.172 4.912 4.740 -0.000 0.000 0.255 380 N C -0.194 175.123 175.510 -0.322 0.000 1.204 380 N CA -0.360 52.539 53.050 -0.253 0.000 0.990 380 N CB 0.502 38.903 38.487 -0.142 0.000 1.260 380 N HN 0.793 nan 8.380 nan 0.000 0.502 381 T N -1.240 113.040 114.554 -0.456 0.000 2.919 381 T HA 0.066 4.416 4.350 -0.000 0.000 0.302 381 T C 1.273 175.837 174.700 -0.226 0.000 1.031 381 T CA -0.210 61.635 62.100 -0.426 0.000 1.127 381 T CB 0.447 68.993 68.868 -0.537 0.000 0.952 381 T HN 0.434 nan 8.240 nan 0.000 0.540 382 T N 0.009 114.480 114.554 -0.137 0.000 3.496 382 T HA 0.295 4.645 4.350 -0.000 0.000 0.253 382 T C 1.390 176.107 174.700 0.027 0.000 1.134 382 T CA 0.019 62.060 62.100 -0.098 0.000 0.993 382 T CB -0.642 68.219 68.868 -0.013 0.000 1.018 382 T HN 0.828 nan 8.240 nan 0.000 0.571 383 A N 0.414 123.234 122.820 -0.001 0.000 2.229 383 A HA 0.472 4.792 4.320 -0.000 0.000 0.211 383 A C 1.881 179.498 177.584 0.056 0.000 1.193 383 A CA -0.280 51.792 52.037 0.058 0.000 0.879 383 A CB -0.305 18.708 19.000 0.022 0.000 0.911 383 A HN 0.581 nan 8.150 nan 0.000 0.492 384 I N -0.027 120.548 120.570 0.010 0.000 2.361 384 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 384 I C 2.473 178.647 176.117 0.095 0.000 1.133 384 I CA 1.163 62.458 61.300 -0.008 0.000 1.413 384 I CB -0.065 37.875 38.000 -0.100 0.000 1.073 384 I HN 0.349 nan 8.210 nan 0.000 0.424 385 A N 1.404 124.346 122.820 0.203 0.000 1.997 385 A HA -0.320 4.000 4.320 -0.000 0.000 0.221 385 A C 2.046 179.738 177.584 0.181 0.000 1.172 385 A CA 2.280 54.469 52.037 0.253 0.000 0.645 385 A CB -0.796 18.419 19.000 0.358 0.000 0.813 385 A HN 0.789 nan 8.150 nan 0.000 0.454 386 E N -0.076 120.207 120.200 0.138 0.000 1.999 386 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 386 E C 1.876 178.528 176.600 0.086 0.000 0.995 386 E CA 0.977 57.435 56.400 0.097 0.000 0.825 386 E CB -0.609 29.152 29.700 0.103 0.000 0.777 386 E HN 0.401 nan 8.360 nan 0.000 0.459 387 A N -0.668 122.197 122.820 0.075 0.000 2.264 387 A HA -0.071 4.249 4.320 -0.000 0.000 0.207 387 A C 1.153 178.806 177.584 0.115 0.000 1.196 387 A CA 0.634 52.701 52.037 0.051 0.000 0.778 387 A CB -0.943 18.041 19.000 -0.027 0.000 0.779 387 A HN 0.657 nan 8.150 nan 0.000 0.483 388 W N -1.564 119.683 121.300 -0.088 0.000 3.008 388 W HA 0.498 5.158 4.660 -0.000 0.000 0.355 388 W C 1.439 177.888 176.519 -0.117 0.000 1.095 388 W CA 0.229 57.513 57.345 -0.102 0.000 1.738 388 W CB 0.436 29.752 29.460 -0.239 0.000 1.091 388 W HN 0.244 nan 8.180 nan 0.000 0.574 389 A N -0.042 122.721 122.820 -0.095 0.000 2.390 389 A HA 0.156 4.476 4.320 -0.000 0.000 0.225 389 A C 1.910 179.414 177.584 -0.133 0.000 1.232 389 A CA 0.120 52.030 52.037 -0.213 0.000 0.964 389 A CB -0.203 18.723 19.000 -0.124 0.000 1.064 389 A HN 0.242 nan 8.150 nan 0.000 0.525 390 R N -0.285 120.187 120.500 -0.047 0.000 2.148 390 R HA 0.029 4.369 4.340 -0.000 0.000 0.223 390 R C 1.446 177.745 176.300 -0.002 0.000 1.088 390 R CA 1.387 57.496 56.100 0.015 0.000 0.985 390 R CB -0.639 29.689 30.300 0.046 0.000 0.880 390 R HN 0.338 nan 8.270 nan 0.000 0.451 391 L N 1.700 122.866 121.223 -0.095 0.000 2.610 391 L HA 0.023 4.363 4.340 -0.000 0.000 0.232 391 L C 1.072 177.764 176.870 -0.297 0.000 1.149 391 L CA 1.546 56.259 54.840 -0.212 0.000 0.872 391 L CB -0.013 41.858 42.059 -0.315 0.000 0.992 391 L HN 0.133 nan 8.230 nan 0.000 0.447 392 D N -2.411 117.830 120.400 -0.264 0.000 2.366 392 D HA -0.137 4.503 4.640 -0.000 0.000 0.205 392 D C 1.993 178.246 176.300 -0.078 0.000 1.022 392 D CA 0.578 54.392 54.000 -0.310 0.000 0.868 392 D CB 0.156 40.738 40.800 -0.364 0.000 0.953 392 D HN 0.537 nan 8.370 nan 0.000 0.514 393 H N 0.992 120.000 119.070 -0.103 0.000 2.343 393 H HA 0.167 4.723 4.556 -0.000 0.000 0.303 393 H C 0.476 175.804 175.328 -0.002 0.000 1.068 393 H CA 1.232 57.260 56.048 -0.034 0.000 1.359 393 H CB 0.125 29.864 29.762 -0.038 0.000 1.402 393 H HN -0.124 nan 8.280 nan 0.000 0.515 394 K N -0.226 120.026 120.400 -0.246 0.000 3.322 394 K HA 0.064 4.384 4.320 -0.000 0.000 0.291 394 K C -0.530 175.969 176.600 -0.170 0.000 1.131 394 K CA 0.116 56.217 56.287 -0.310 0.000 1.185 394 K CB -0.079 32.291 32.500 -0.217 0.000 1.338 394 K HN 0.334 nan 8.250 nan 0.000 0.380 395 F N -0.334 119.446 119.950 -0.283 0.000 1.781 395 F HA 0.039 4.566 4.527 -0.000 0.000 0.267 395 F C 0.415 176.167 175.800 -0.081 0.000 1.142 395 F CA 0.008 57.855 58.000 -0.255 0.000 1.284 395 F CB 0.386 39.175 39.000 -0.352 0.000 1.728 395 F HN -0.067 nan 8.300 nan 0.000 0.437 396 D N 1.998 122.674 120.400 0.459 0.000 2.351 396 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 396 D C 2.256 178.645 176.300 0.148 0.000 0.968 396 D CA 0.956 55.152 54.000 0.326 0.000 0.899 396 D CB -0.043 40.871 40.800 0.191 0.000 0.907 396 D HN 0.333 nan 8.370 nan 0.000 0.514 397 L N 0.273 121.526 121.223 0.050 0.000 1.938 397 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 397 L C 2.530 179.403 176.870 0.006 0.000 1.085 397 L CA 1.122 55.947 54.840 -0.024 0.000 0.760 397 L CB -0.265 41.669 42.059 -0.208 0.000 0.888 397 L HN 0.049 nan 8.230 nan 0.000 0.433 398 M N -1.901 117.701 119.600 0.004 0.000 2.102 398 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 398 M C 1.914 178.232 176.300 0.029 0.000 1.083 398 M CA 1.556 56.885 55.300 0.048 0.000 1.141 398 M CB -1.256 31.411 32.600 0.111 0.000 1.318 398 M HN -0.020 nan 8.290 nan 0.000 0.421 399 Y N 1.792 121.922 120.300 -0.283 0.000 2.940 399 Y HA 0.008 4.558 4.550 -0.000 0.000 0.313 399 Y C 1.875 177.654 175.900 -0.201 0.000 1.178 399 Y CA 0.901 58.775 58.100 -0.376 0.000 1.441 399 Y CB -1.222 36.602 38.460 -1.058 0.000 0.997 399 Y HN 0.493 nan 8.280 nan 0.000 0.553 400 A N -1.788 121.037 122.820 0.009 0.000 2.425 400 A HA 0.230 4.550 4.320 -0.000 0.000 0.201 400 A C 1.516 179.104 177.584 0.007 0.000 1.431 400 A CA -0.175 51.886 52.037 0.040 0.000 1.066 400 A CB 0.588 19.644 19.000 0.093 0.000 1.318 400 A HN -0.010 nan 8.150 nan 0.000 0.534 401 K N 0.546 120.942 120.400 -0.005 0.000 2.478 401 K HA 0.219 4.539 4.320 -0.000 0.000 0.205 401 K C 0.736 177.319 176.600 -0.028 0.000 1.033 401 K CA 0.582 56.863 56.287 -0.010 0.000 1.091 401 K CB 0.787 33.291 32.500 0.007 0.000 0.844 401 K HN 0.755 nan 8.250 nan 0.000 0.507 402 R N -1.896 118.568 120.500 -0.060 0.000 1.191 402 R HA -0.116 4.224 4.340 -0.000 0.000 0.013 402 R C 0.056 176.290 176.300 -0.110 0.000 0.958 402 R CA 0.400 56.456 56.100 -0.074 0.000 2.040 402 R CB -1.370 28.904 30.300 -0.043 0.000 0.167 402 R HN 0.065 nan 8.270 nan 0.000 0.729 403 A N 0.836 123.622 122.820 -0.057 0.000 6.555 403 A HA -0.177 4.142 4.320 -0.000 0.000 0.385 403 A C 0.306 177.947 177.584 0.094 0.000 2.032 403 A CA 1.076 53.104 52.037 -0.015 0.000 1.365 403 A CB -1.471 17.278 19.000 -0.418 0.000 1.144 403 A HN 0.619 nan 8.150 nan 0.000 0.515 404 F N 0.310 120.152 119.950 -0.180 0.000 2.697 404 F HA 0.158 4.685 4.527 -0.000 0.000 0.298 404 F C 2.012 177.827 175.800 0.025 0.000 1.308 404 F CA 0.495 58.529 58.000 0.056 0.000 1.447 404 F CB -1.261 37.810 39.000 0.118 0.000 1.082 404 F HN 0.582 nan 8.300 nan 0.000 0.517 405 V N 1.190 121.122 119.914 0.030 0.000 2.720 405 V HA -0.250 3.870 4.120 -0.000 0.000 0.256 405 V C 2.664 178.815 176.094 0.095 0.000 1.082 405 V CA 2.245 64.549 62.300 0.007 0.000 1.101 405 V CB -0.618 30.999 31.823 -0.344 0.000 0.693 405 V HN 0.637 nan 8.190 nan 0.000 0.479 406 H N -3.246 115.805 119.070 -0.032 0.000 2.559 406 H HA -0.107 4.449 4.556 -0.000 0.000 0.273 406 H C 1.695 176.919 175.328 -0.174 0.000 1.000 406 H CA 1.069 57.035 56.048 -0.136 0.000 1.195 406 H CB -0.602 29.007 29.762 -0.255 0.000 1.368 406 H HN 0.632 nan 8.280 nan 0.000 0.592 407 W N 0.552 121.532 121.300 -0.534 0.000 2.539 407 W HA 0.093 4.753 4.660 -0.000 0.000 0.281 407 W C 1.027 177.420 176.519 -0.211 0.000 1.220 407 W CA -0.073 56.996 57.345 -0.461 0.000 1.332 407 W CB -0.363 28.772 29.460 -0.541 0.000 1.095 407 W HN 0.038 nan 8.180 nan 0.000 0.571 408 Y N 0.301 120.799 120.300 0.331 0.000 2.506 408 Y HA 0.070 4.620 4.550 -0.000 0.000 0.335 408 Y C 1.237 177.282 175.900 0.242 0.000 1.218 408 Y CA 0.062 58.392 58.100 0.384 0.000 1.260 408 Y CB -0.858 38.000 38.460 0.663 0.000 1.085 408 Y HN -0.176 nan 8.280 nan 0.000 0.495 409 V N -2.779 117.246 119.914 0.185 0.000 3.629 409 V HA 0.171 4.291 4.120 -0.000 0.000 0.194 409 V C 2.113 178.214 176.094 0.011 0.000 1.343 409 V CA 0.593 62.937 62.300 0.074 0.000 1.292 409 V CB -0.700 31.136 31.823 0.021 0.000 1.287 409 V HN 0.247 nan 8.190 nan 0.000 0.554 410 G N 0.199 108.970 108.800 -0.048 0.000 3.028 410 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.205 410 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.205 410 G C 0.699 175.588 174.900 -0.018 0.000 1.182 410 G CA 0.728 45.780 45.100 -0.080 0.000 0.860 410 G HN 0.347 nan 8.290 nan 0.000 0.507 411 E N -0.486 119.740 120.200 0.043 0.000 2.933 411 E HA 0.300 4.650 4.350 -0.000 0.000 0.175 411 E C 0.473 177.120 176.600 0.079 0.000 0.932 411 E CA 0.464 56.917 56.400 0.089 0.000 1.340 411 E CB 0.692 30.493 29.700 0.168 0.000 1.025 411 E HN 0.410 nan 8.360 nan 0.000 0.461 412 G N 0.762 109.572 108.800 0.016 0.000 2.356 412 G HA2 0.168 4.128 3.960 -0.000 0.000 0.300 412 G HA3 0.168 4.128 3.960 -0.000 0.000 0.300 412 G C -0.338 174.478 174.900 -0.140 0.000 1.331 412 G CA -0.536 44.502 45.100 -0.103 0.000 0.905 412 G HN -0.022 nan 8.290 nan 0.000 0.587 413 M N 0.033 119.428 119.600 -0.341 0.000 2.159 413 M HA 0.844 5.324 4.480 -0.000 0.000 0.293 413 M C 0.546 176.828 176.300 -0.030 0.000 1.186 413 M CA -0.075 55.110 55.300 -0.191 0.000 1.073 413 M CB 0.506 32.974 32.600 -0.220 0.000 1.419 413 M HN 1.261 nan 8.290 nan 0.000 0.490 414 E N -0.153 120.080 120.200 0.055 0.000 0.349 414 E HA -0.024 4.326 4.350 -0.000 0.000 0.132 414 E C -0.645 175.995 176.600 0.068 0.000 2.527 414 E CA 0.190 56.690 56.400 0.167 0.000 1.495 414 E CB -0.363 29.517 29.700 0.299 0.000 0.416 414 E HN 0.831 nan 8.360 nan 0.000 0.901 415 E N 1.107 121.284 120.200 -0.039 0.000 2.416 415 E HA -0.201 4.148 4.350 -0.000 0.000 0.249 415 E C 0.371 176.934 176.600 -0.061 0.000 1.124 415 E CA 1.450 57.774 56.400 -0.127 0.000 0.732 415 E CB -1.858 27.799 29.700 -0.072 0.000 1.286 415 E HN 1.233 nan 8.360 nan 0.000 0.394 416 G N 0.266 109.065 108.800 -0.000 0.000 2.789 416 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 416 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 416 G C 0.230 175.277 174.900 0.246 0.000 0.980 416 G CA 0.261 45.425 45.100 0.107 0.000 0.848 416 G HN 0.297 nan 8.290 nan 0.000 0.591 417 E N -0.461 119.996 120.200 0.429 0.000 2.268 417 E HA 0.124 4.474 4.350 -0.000 0.000 0.195 417 E C 0.691 177.602 176.600 0.517 0.000 0.995 417 E CA 0.313 57.018 56.400 0.507 0.000 0.836 417 E CB 0.020 30.155 29.700 0.724 0.000 0.763 417 E HN 0.619 nan 8.360 nan 0.000 0.491 418 F N -1.415 118.582 119.950 0.079 0.000 2.456 418 F HA 0.281 4.808 4.527 -0.000 0.000 0.364 418 F C 1.921 177.784 175.800 0.105 0.000 1.092 418 F CA -1.162 56.914 58.000 0.127 0.000 1.125 418 F CB 0.374 39.490 39.000 0.193 0.000 1.543 418 F HN -0.183 nan 8.300 nan 0.000 0.504 419 S N 0.186 116.101 115.700 0.359 0.000 4.158 419 S HA -0.379 4.091 4.470 -0.000 0.000 0.537 419 S C 1.815 176.482 174.600 0.111 0.000 1.791 419 S CA 1.817 60.132 58.200 0.191 0.000 4.169 419 S CB -1.471 61.817 63.200 0.146 0.000 0.780 419 S HN 0.870 nan 8.310 nan 0.000 0.454 420 E N 1.864 122.130 120.200 0.111 0.000 2.169 420 E HA -0.217 4.133 4.350 -0.000 0.000 0.202 420 E C 1.082 177.711 176.600 0.048 0.000 1.016 420 E CA 1.712 58.157 56.400 0.075 0.000 0.817 420 E CB -0.336 29.417 29.700 0.087 0.000 0.736 420 E HN 0.704 nan 8.360 nan 0.000 0.462 421 A N 0.884 123.733 122.820 0.049 0.000 3.264 421 A HA 0.248 4.567 4.320 -0.000 0.000 0.299 421 A C 1.137 178.666 177.584 -0.091 0.000 1.272 421 A CA -0.147 51.879 52.037 -0.018 0.000 1.030 421 A CB -0.193 18.782 19.000 -0.043 0.000 1.102 421 A HN 0.327 nan 8.150 nan 0.000 0.615 422 R N -1.388 119.059 120.500 -0.087 0.000 2.676 422 R HA 0.196 4.536 4.340 -0.000 0.000 0.241 422 R C 1.090 177.298 176.300 -0.153 0.000 0.964 422 R CA 0.392 56.374 56.100 -0.197 0.000 1.054 422 R CB -0.180 30.046 30.300 -0.122 0.000 1.603 422 R HN 0.298 nan 8.270 nan 0.000 0.577 423 E N 1.704 121.859 120.200 -0.075 0.000 2.016 423 E HA -0.181 4.168 4.350 -0.000 0.000 0.190 423 E C 0.615 177.180 176.600 -0.058 0.000 0.985 423 E CA 1.694 58.062 56.400 -0.054 0.000 0.802 423 E CB -0.033 29.656 29.700 -0.018 0.000 0.762 423 E HN 0.212 nan 8.360 nan 0.000 0.448 424 D N -0.148 120.228 120.400 -0.039 0.000 2.144 424 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 424 D C 1.599 177.874 176.300 -0.042 0.000 0.984 424 D CA 0.717 54.705 54.000 -0.020 0.000 0.834 424 D CB -0.023 40.784 40.800 0.011 0.000 0.955 424 D HN 0.135 nan 8.370 nan 0.000 0.465 425 M N -0.422 119.118 119.600 -0.100 0.000 2.628 425 M HA 0.194 4.673 4.480 -0.000 0.000 0.232 425 M C 1.108 177.256 176.300 -0.253 0.000 1.128 425 M CA 0.142 55.334 55.300 -0.180 0.000 1.040 425 M CB -0.296 32.131 32.600 -0.288 0.000 1.608 425 M HN 0.056 nan 8.290 nan 0.000 0.507 426 A N -1.365 121.352 122.820 -0.172 0.000 1.999 426 A HA 0.424 4.744 4.320 -0.000 0.000 0.200 426 A C 1.950 179.475 177.584 -0.099 0.000 1.363 426 A CA 0.688 52.629 52.037 -0.160 0.000 0.844 426 A CB -0.641 18.281 19.000 -0.130 0.000 0.954 426 A HN 0.364 nan 8.150 nan 0.000 0.481 427 A N -0.148 122.633 122.820 -0.065 0.000 2.234 427 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 427 A C 1.939 179.502 177.584 -0.034 0.000 1.167 427 A CA 1.242 53.260 52.037 -0.033 0.000 0.698 427 A CB -0.616 18.376 19.000 -0.014 0.000 0.779 427 A HN 0.478 nan 8.150 nan 0.000 0.475 428 L N -1.208 119.973 121.223 -0.069 0.000 2.007 428 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 428 L C 2.451 179.193 176.870 -0.214 0.000 1.073 428 L CA 1.800 56.552 54.840 -0.147 0.000 0.744 428 L CB -0.252 41.789 42.059 -0.030 0.000 0.898 428 L HN 0.490 nan 8.230 nan 0.000 0.435 429 E N -0.666 119.451 120.200 -0.138 0.000 2.472 429 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 429 E C 1.810 178.428 176.600 0.031 0.000 1.046 429 E CA 0.462 56.835 56.400 -0.045 0.000 0.871 429 E CB 0.283 29.965 29.700 -0.031 0.000 0.806 429 E HN 0.133 nan 8.360 nan 0.000 0.533 430 K N 0.902 121.305 120.400 0.005 0.000 2.005 430 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 430 K C 1.293 177.936 176.600 0.073 0.000 1.044 430 K CA 1.890 58.193 56.287 0.027 0.000 0.942 430 K CB -0.147 32.354 32.500 0.002 0.000 0.727 430 K HN 0.002 nan 8.250 nan 0.000 0.439 431 D N -0.717 119.738 120.400 0.092 0.000 2.123 431 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 431 D C 1.195 177.676 176.300 0.303 0.000 0.992 431 D CA 1.152 55.248 54.000 0.160 0.000 0.833 431 D CB -0.217 40.704 40.800 0.203 0.000 0.954 431 D HN 0.212 nan 8.370 nan 0.000 0.455 432 Y N 0.600 120.930 120.300 0.051 0.000 2.797 432 Y HA -0.042 4.508 4.550 -0.000 0.000 0.307 432 Y C 1.610 177.563 175.900 0.089 0.000 1.168 432 Y CA 0.536 58.687 58.100 0.085 0.000 1.388 432 Y CB 0.024 38.508 38.460 0.039 0.000 0.985 432 Y HN -0.004 nan 8.280 nan 0.000 0.545 433 E N -1.555 118.764 120.200 0.199 0.000 2.571 433 E HA 0.017 4.367 4.350 -0.000 0.000 0.222 433 E C 1.027 177.679 176.600 0.087 0.000 0.904 433 E CA 0.138 56.615 56.400 0.128 0.000 1.157 433 E CB 0.374 30.132 29.700 0.098 0.000 1.158 433 E HN 0.181 nan 8.360 nan 0.000 0.540 434 E N 0.674 120.910 120.200 0.060 0.000 2.416 434 E HA -0.013 4.337 4.350 -0.000 0.000 0.189 434 E C 0.686 177.255 176.600 -0.053 0.000 1.091 434 E CA 0.064 56.453 56.400 -0.019 0.000 0.889 434 E CB 0.076 29.733 29.700 -0.071 0.000 1.015 434 E HN 0.046 nan 8.360 nan 0.000 0.479 435 V N -5.231 114.728 119.914 0.075 0.000 3.426 435 V HA 0.623 4.742 4.120 -0.000 0.000 0.461 435 V C 0.666 176.939 176.094 0.299 0.000 1.576 435 V CA 0.143 62.586 62.300 0.238 0.000 1.732 435 V CB 0.694 32.724 31.823 0.345 0.000 1.199 435 V HN 0.034 nan 8.190 nan 0.000 0.603 436 G N -0.340 108.576 108.800 0.192 0.000 3.163 436 G HA2 0.155 4.115 3.960 -0.000 0.000 0.152 436 G HA3 0.155 4.115 3.960 -0.000 0.000 0.152 436 G C 0.536 175.509 174.900 0.123 0.000 1.379 436 G CA 0.880 46.077 45.100 0.161 0.000 0.789 436 G HN 0.288 nan 8.290 nan 0.000 0.960 437 V N 0.814 120.789 119.914 0.102 0.000 3.052 437 V HA 0.208 4.328 4.120 -0.000 0.000 0.254 437 V C 0.547 176.686 176.094 0.075 0.000 1.100 437 V CA 1.132 63.478 62.300 0.077 0.000 1.112 437 V CB 0.184 32.042 31.823 0.058 0.000 0.738 437 V HN 0.221 nan 8.190 nan 0.000 0.469 438 D N -1.124 119.329 120.400 0.088 0.000 2.559 438 D HA 0.259 4.899 4.640 -0.000 0.000 0.250 438 D C 0.163 176.532 176.300 0.116 0.000 1.135 438 D CA 0.012 54.062 54.000 0.083 0.000 0.955 438 D CB 2.230 43.063 40.800 0.056 0.000 1.442 438 D HN 0.100 nan 8.370 nan 0.000 0.471 439 S N -0.425 115.334 115.700 0.099 0.000 2.881 439 S HA 0.121 4.591 4.470 -0.000 0.000 0.228 439 S C 0.864 175.547 174.600 0.138 0.000 0.965 439 S CA -0.365 57.906 58.200 0.118 0.000 0.998 439 S CB -0.479 62.771 63.200 0.083 0.000 0.795 439 S HN 0.187 nan 8.310 nan 0.000 0.518 440 V N 0.000 119.993 119.914 0.132 0.000 2.409 440 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 440 V CA 0.000 62.352 62.300 0.087 0.000 1.235 440 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 440 V HN 0.000 nan 8.190 nan 0.000 0.556