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 1i3k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKVLVTGGA GYIGSHTVLE LLEAGYLPVV IDNFHNAFRG GGSLPESLRR DATA SEQUENCE VQELTGRSVE FEEMDILDQG ALQRLFKKYS FMAVIHFAGL KAMGESVQKP DATA SEQUENCE LDYYRVNLTG TIQLLEIMKA HGVKNLVFSS SATVYGNPQY LPLDEAHPTG DATA SEQUENCE GCTNPYGKSK FFIEEMIRDL CQADKTWNVV LLRYFNPTGA HASGCIGEDP DATA SEQUENCE QGIPNNLMPY VSQVAIGRRE ALNVFGNDYD TEDGTGVRDY IHVVDLAKGH DATA SEQUENCE IAALRKLKEQ CGCRIYNLGT GTGYSVLQMV QAMEKASGKK IPYKVVARRE DATA SEQUENCE GDVAACYANP SLAQEELGWT AALGLDRMCE DLWRWQKQNP SGFGTQA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.050 52.037 0.022 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 E N 1.420 121.651 120.200 0.052 0.000 2.343 3 E HA 0.366 4.712 4.350 -0.007 0.000 0.269 3 E C -0.283 176.387 176.600 0.116 0.000 1.047 3 E CA -0.683 55.761 56.400 0.073 0.000 0.874 3 E CB 0.834 30.582 29.700 0.080 0.000 1.033 3 E HN 0.427 nan 8.360 nan 0.000 0.409 4 K N 0.813 121.297 120.400 0.139 0.000 2.127 4 K HA 0.442 4.758 4.320 -0.007 0.000 0.240 4 K C -0.426 176.352 176.600 0.297 0.000 1.024 4 K CA -0.689 55.723 56.287 0.208 0.000 0.918 4 K CB 0.991 33.598 32.500 0.179 0.000 1.108 4 K HN 0.189 nan 8.250 nan 0.000 0.485 5 V N 2.055 122.090 119.914 0.202 0.000 2.483 5 V HA 0.168 4.284 4.120 -0.007 0.000 0.297 5 V C -0.676 175.331 176.094 -0.145 0.000 1.027 5 V CA -1.019 61.313 62.300 0.053 0.000 0.855 5 V CB 1.525 33.363 31.823 0.025 0.000 0.995 5 V HN 0.513 nan 8.190 nan 0.000 0.424 6 L N 7.043 127.958 121.223 -0.514 0.000 2.305 6 L HA 0.592 4.928 4.340 -0.007 0.000 0.281 6 L C -0.349 176.327 176.870 -0.324 0.000 1.085 6 L CA 0.435 54.813 54.840 -0.770 0.000 0.813 6 L CB 1.414 42.603 42.059 -1.450 0.000 1.157 6 L HN 0.439 nan 8.230 nan 0.000 0.436 7 V N 4.538 124.343 119.914 -0.182 0.000 2.326 7 V HA 0.368 4.484 4.120 -0.007 0.000 0.281 7 V C 0.297 176.422 176.094 0.051 0.000 1.015 7 V CA -0.345 61.956 62.300 0.002 0.000 0.823 7 V CB 1.199 33.069 31.823 0.080 0.000 1.009 7 V HN 0.922 nan 8.190 nan 0.000 0.436 8 T N 1.160 115.787 114.554 0.121 0.000 2.910 8 T HA 0.540 4.886 4.350 -0.007 0.000 0.293 8 T C 1.148 175.990 174.700 0.236 0.000 1.015 8 T CA 0.471 62.671 62.100 0.165 0.000 1.094 8 T CB 1.410 70.450 68.868 0.287 0.000 0.968 8 T HN 1.815 nan 8.240 nan 0.000 0.521 9 G N 1.513 110.406 108.800 0.155 0.000 2.225 9 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.267 9 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.267 9 G C 1.020 175.959 174.900 0.065 0.000 1.024 9 G CA 0.301 45.478 45.100 0.129 0.000 0.784 9 G HN 1.486 nan 8.290 nan 0.000 0.507 10 G N -0.368 108.471 108.800 0.064 0.000 2.535 10 G HA2 0.254 4.210 3.960 -0.007 0.000 0.218 10 G HA3 0.254 4.210 3.960 -0.007 0.000 0.218 10 G C 1.597 176.440 174.900 -0.095 0.000 1.122 10 G CA 1.721 46.809 45.100 -0.020 0.000 0.769 10 G HN 1.546 nan 8.290 nan 0.000 0.549 11 A N 0.109 122.880 122.820 -0.081 0.000 2.218 11 A HA 0.547 4.863 4.320 -0.007 0.000 0.209 11 A C 1.673 179.210 177.584 -0.077 0.000 1.168 11 A CA 0.793 52.746 52.037 -0.139 0.000 0.804 11 A CB -0.143 18.718 19.000 -0.232 0.000 0.834 11 A HN 0.477 nan 8.150 nan 0.000 0.482 12 G N -2.067 106.698 108.800 -0.057 0.000 2.570 12 G HA2 0.241 4.197 3.960 -0.007 0.000 0.276 12 G HA3 0.241 4.197 3.960 -0.007 0.000 0.276 12 G C 0.724 175.650 174.900 0.043 0.000 1.346 12 G CA 0.144 45.256 45.100 0.020 0.000 1.034 12 G HN 0.193 nan 8.290 nan 0.000 0.512 13 Y N -0.056 120.215 120.300 -0.049 0.000 2.036 13 Y HA -0.168 4.378 4.550 -0.007 0.000 0.273 13 Y C 2.675 178.528 175.900 -0.078 0.000 1.135 13 Y CA 1.955 60.032 58.100 -0.037 0.000 1.106 13 Y CB -0.557 37.877 38.460 -0.042 0.000 0.976 13 Y HN 0.275 nan 8.280 nan 0.000 0.483 14 I N -0.179 120.135 120.570 -0.427 0.000 2.252 14 I HA -0.169 3.997 4.170 -0.007 0.000 0.245 14 I C 2.690 178.272 176.117 -0.890 0.000 1.102 14 I CA 1.223 62.107 61.300 -0.693 0.000 1.385 14 I CB -1.102 36.552 38.000 -0.577 0.000 1.064 14 I HN 0.344 nan 8.210 nan 0.000 0.414 15 G N 1.035 109.149 108.800 -1.143 0.000 2.446 15 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.217 15 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.217 15 G C 1.838 176.431 174.900 -0.512 0.000 1.168 15 G CA 1.235 45.610 45.100 -1.209 0.000 0.771 15 G HN 0.507 nan 8.290 nan 0.000 0.551 16 S N 0.243 115.753 115.700 -0.316 0.000 2.382 16 S HA -0.154 4.312 4.470 -0.007 0.000 0.228 16 S C 2.047 176.481 174.600 -0.277 0.000 1.027 16 S CA 1.692 59.745 58.200 -0.246 0.000 0.991 16 S CB -0.668 62.410 63.200 -0.202 0.000 0.823 16 S HN 0.529 nan 8.310 nan 0.000 0.469 17 H N 1.446 120.359 119.070 -0.260 0.000 2.389 17 H HA 0.063 4.615 4.556 -0.007 0.000 0.299 17 H C 2.403 177.627 175.328 -0.173 0.000 1.081 17 H CA 1.959 57.891 56.048 -0.194 0.000 1.345 17 H CB -0.589 29.041 29.762 -0.220 0.000 1.393 17 H HN 0.435 nan 8.280 nan 0.000 0.520 18 T N -0.324 114.136 114.554 -0.157 0.000 2.777 18 T HA -0.111 4.235 4.350 -0.007 0.000 0.266 18 T C 2.291 176.954 174.700 -0.061 0.000 1.040 18 T CA 1.107 63.137 62.100 -0.115 0.000 1.141 18 T CB -0.386 68.380 68.868 -0.171 0.000 0.868 18 T HN 0.083 nan 8.240 nan 0.000 0.444 19 V N 1.751 121.607 119.914 -0.096 0.000 2.332 19 V HA -0.154 3.962 4.120 -0.007 0.000 0.248 19 V C 2.379 178.445 176.094 -0.046 0.000 1.055 19 V CA 1.488 63.754 62.300 -0.057 0.000 1.038 19 V CB -0.692 31.085 31.823 -0.077 0.000 0.651 19 V HN 0.400 nan 8.190 nan 0.000 0.450 20 L N -0.206 120.966 121.223 -0.086 0.000 2.012 20 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 20 L C 2.762 179.632 176.870 0.001 0.000 1.073 20 L CA 1.849 56.642 54.840 -0.079 0.000 0.748 20 L CB -0.423 41.537 42.059 -0.164 0.000 0.891 20 L HN 0.292 nan 8.230 nan 0.000 0.431 21 E N 0.077 120.295 120.200 0.031 0.000 2.085 21 E HA -0.239 4.107 4.350 -0.007 0.000 0.194 21 E C 2.306 178.965 176.600 0.099 0.000 0.994 21 E CA 1.535 57.982 56.400 0.079 0.000 0.801 21 E CB -0.473 29.283 29.700 0.093 0.000 0.743 21 E HN 0.561 nan 8.360 nan 0.000 0.453 22 L N 0.414 121.679 121.223 0.070 0.000 2.012 22 L HA -0.204 4.132 4.340 -0.007 0.000 0.210 22 L C 2.676 179.664 176.870 0.197 0.000 1.073 22 L CA 0.983 55.893 54.840 0.117 0.000 0.748 22 L CB -0.538 41.539 42.059 0.029 0.000 0.891 22 L HN 0.103 nan 8.230 nan 0.000 0.431 23 L N -0.580 120.707 121.223 0.106 0.000 2.042 23 L HA -0.235 4.101 4.340 -0.007 0.000 0.210 23 L C 2.623 179.545 176.870 0.087 0.000 1.076 23 L CA 1.382 56.274 54.840 0.087 0.000 0.749 23 L CB -0.555 41.525 42.059 0.036 0.000 0.893 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 E N -0.014 120.237 120.200 0.086 0.000 2.150 24 E HA -0.155 4.191 4.350 -0.007 0.000 0.193 24 E C 1.949 178.607 176.600 0.097 0.000 0.985 24 E CA 1.072 57.520 56.400 0.081 0.000 0.814 24 E CB -0.076 29.672 29.700 0.081 0.000 0.752 24 E HN 0.490 nan 8.360 nan 0.000 0.466 25 A N 0.234 123.147 122.820 0.155 0.000 2.278 25 A HA 0.299 4.615 4.320 -0.007 0.000 0.212 25 A C 1.585 179.210 177.584 0.067 0.000 1.213 25 A CA 0.773 52.912 52.037 0.170 0.000 0.840 25 A CB -0.121 19.072 19.000 0.322 0.000 0.866 25 A HN 0.313 nan 8.150 nan 0.000 0.489 26 G N -2.317 106.514 108.800 0.053 0.000 2.157 26 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.239 26 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.239 26 G C 0.029 174.868 174.900 -0.101 0.000 0.982 26 G CA 0.263 45.330 45.100 -0.055 0.000 0.650 26 G HN 0.449 nan 8.290 nan 0.000 0.527 27 Y N -0.671 119.650 120.300 0.035 0.000 2.334 27 Y HA 0.674 5.219 4.550 -0.007 0.000 0.325 27 Y C 1.135 177.054 175.900 0.032 0.000 1.308 27 Y CA -0.611 57.511 58.100 0.037 0.000 1.389 27 Y CB 0.842 39.328 38.460 0.043 0.000 1.328 27 Y HN 0.043 nan 8.280 nan 0.000 0.532 28 L N 4.208 125.556 121.223 0.209 0.000 2.384 28 L HA 0.408 4.744 4.340 -0.007 0.000 0.261 28 L C -2.659 174.274 176.870 0.105 0.000 1.024 28 L CA -1.985 52.928 54.840 0.122 0.000 0.899 28 L CB 0.914 43.026 42.059 0.089 0.000 1.243 28 L HN 0.305 nan 8.230 nan 0.000 0.449 29 P HA 0.336 nan 4.420 nan 0.000 0.282 29 P C -0.803 176.487 177.300 -0.017 0.000 1.259 29 P CA -0.498 62.620 63.100 0.029 0.000 0.826 29 P CB 2.093 33.806 31.700 0.022 0.000 1.064 30 V N 2.104 121.973 119.914 -0.074 0.000 2.443 30 V HA 0.293 4.409 4.120 -0.007 0.000 0.293 30 V C -0.097 175.919 176.094 -0.130 0.000 1.021 30 V CA -0.614 61.593 62.300 -0.155 0.000 0.848 30 V CB 2.030 33.650 31.823 -0.339 0.000 0.998 30 V HN 0.227 nan 8.190 nan 0.000 0.424 31 V N 6.414 126.299 119.914 -0.048 0.000 2.513 31 V HA 0.635 4.751 4.120 -0.007 0.000 0.299 31 V C -0.192 175.837 176.094 -0.109 0.000 1.035 31 V CA -0.607 61.695 62.300 0.002 0.000 0.889 31 V CB 1.877 33.802 31.823 0.170 0.000 0.988 31 V HN 0.826 nan 8.190 nan 0.000 0.440 32 I N 0.171 120.668 120.570 -0.121 0.000 2.689 32 I HA 0.869 5.035 4.170 -0.007 0.000 0.299 32 I C -1.136 174.928 176.117 -0.088 0.000 1.059 32 I CA -0.346 60.803 61.300 -0.250 0.000 1.055 32 I CB 2.476 40.362 38.000 -0.190 0.000 1.243 32 I HN 0.564 nan 8.210 nan 0.000 0.425 33 D N 3.066 123.384 120.400 -0.135 0.000 2.685 33 D HA 0.137 4.773 4.640 -0.007 0.000 0.236 33 D C -0.908 175.332 176.300 -0.100 0.000 1.233 33 D CA -0.322 53.641 54.000 -0.062 0.000 0.760 33 D CB 2.050 42.810 40.800 -0.066 0.000 1.410 33 D HN 0.833 nan 8.370 nan 0.000 0.439 34 N N 1.806 120.493 118.700 -0.022 0.000 2.203 34 N HA 0.065 4.801 4.740 -0.007 0.000 0.207 34 N C 0.483 176.150 175.510 0.261 0.000 1.130 34 N CA -0.112 53.007 53.050 0.115 0.000 0.861 34 N CB -0.333 38.228 38.487 0.124 0.000 1.005 34 N HN 0.543 nan 8.380 nan 0.000 0.507 35 F N -0.953 119.092 119.950 0.159 0.000 2.953 35 F HA -0.289 4.233 4.527 -0.007 0.000 0.292 35 F C 1.541 177.408 175.800 0.112 0.000 0.747 35 F CA 0.771 58.840 58.000 0.115 0.000 1.222 35 F CB -2.264 36.775 39.000 0.065 0.000 1.457 35 F HN 0.357 nan 8.300 nan 0.000 0.383 36 H N 0.562 119.731 119.070 0.164 0.000 2.387 36 H HA -0.072 4.480 4.556 -0.007 0.000 0.299 36 H C 1.562 176.964 175.328 0.124 0.000 1.090 36 H CA 2.417 58.538 56.048 0.122 0.000 1.332 36 H CB 0.113 29.919 29.762 0.073 0.000 1.386 36 H HN 0.278 nan 8.280 nan 0.000 0.516 37 N N -0.092 118.672 118.700 0.107 0.000 2.598 37 N HA 0.342 5.078 4.740 -0.007 0.000 0.295 37 N C -1.839 173.762 175.510 0.150 0.000 1.729 37 N CA 0.413 53.502 53.050 0.065 0.000 0.877 37 N CB 0.840 39.390 38.487 0.104 0.000 1.405 37 N HN 0.456 nan 8.380 nan 0.000 0.491 38 A N 0.108 123.053 122.820 0.208 0.000 2.486 38 A HA 0.552 4.868 4.320 -0.007 0.000 0.300 38 A C -1.570 176.278 177.584 0.441 0.000 1.048 38 A CA -0.660 51.537 52.037 0.266 0.000 0.696 38 A CB 0.705 19.768 19.000 0.104 0.000 1.278 38 A HN 0.247 nan 8.150 nan 0.000 0.405 39 F N 1.945 122.044 119.950 0.248 0.000 2.427 39 F HA 0.536 5.059 4.527 -0.006 0.000 0.352 39 F C 0.844 176.743 175.800 0.164 0.000 1.100 39 F CA -0.040 58.073 58.000 0.189 0.000 1.191 39 F CB 0.795 39.907 39.000 0.185 0.000 1.128 39 F HN 0.627 nan 8.300 nan 0.000 0.533 40 R N 3.626 123.765 120.500 -0.602 0.000 2.438 40 R HA 0.390 4.726 4.340 -0.007 0.000 0.287 40 R C 0.548 176.545 176.300 -0.504 0.000 1.077 40 R CA -0.049 55.682 56.100 -0.616 0.000 1.034 40 R CB 0.711 30.467 30.300 -0.908 0.000 0.993 40 R HN 0.882 nan 8.270 nan 0.000 0.459 41 G N 0.367 109.064 108.800 -0.173 0.000 2.543 41 G HA2 0.237 4.193 3.960 -0.007 0.000 0.290 41 G HA3 0.237 4.193 3.960 -0.007 0.000 0.290 41 G C 0.895 175.742 174.900 -0.088 0.000 1.310 41 G CA -0.364 44.712 45.100 -0.040 0.000 1.025 41 G HN 0.663 nan 8.290 nan 0.000 0.502 42 G N -1.065 107.724 108.800 -0.020 0.000 2.443 42 G HA2 0.288 4.244 3.960 -0.007 0.000 0.219 42 G HA3 0.288 4.244 3.960 -0.007 0.000 0.219 42 G C 0.911 175.785 174.900 -0.043 0.000 1.131 42 G CA 1.288 46.371 45.100 -0.029 0.000 0.775 42 G HN 0.909 nan 8.290 nan 0.000 0.547 43 G N -0.315 108.462 108.800 -0.039 0.000 2.782 43 G HA2 0.376 4.332 3.960 -0.007 0.000 0.201 43 G HA3 0.376 4.332 3.960 -0.007 0.000 0.201 43 G C 1.489 176.372 174.900 -0.029 0.000 1.374 43 G CA 0.871 45.954 45.100 -0.028 0.000 1.039 43 G HN 0.371 nan 8.290 nan 0.000 0.576 44 S N -1.087 114.619 115.700 0.011 0.000 2.387 44 S HA 0.090 4.556 4.470 -0.007 0.000 0.226 44 S C 1.241 175.874 174.600 0.056 0.000 1.026 44 S CA 0.184 58.427 58.200 0.071 0.000 0.972 44 S CB -0.577 62.698 63.200 0.125 0.000 0.814 44 S HN 0.279 nan 8.310 nan 0.000 0.477 45 L N 2.647 123.836 121.223 -0.056 0.000 2.439 45 L HA 0.335 4.671 4.340 -0.007 0.000 0.269 45 L C -2.357 174.376 176.870 -0.228 0.000 1.179 45 L CA -2.181 52.499 54.840 -0.267 0.000 0.828 45 L CB -0.006 41.917 42.059 -0.226 0.000 1.106 45 L HN 0.055 nan 8.230 nan 0.000 0.467 46 P HA -0.012 nan 4.420 nan 0.000 0.269 46 P C 0.224 177.404 177.300 -0.199 0.000 1.215 46 P CA -0.117 62.917 63.100 -0.109 0.000 0.780 46 P CB 0.714 32.223 31.700 -0.317 0.000 0.898 47 E N 2.276 122.389 120.200 -0.144 0.000 2.085 47 E HA -0.213 4.133 4.350 -0.007 0.000 0.194 47 E C 1.760 178.008 176.600 -0.587 0.000 0.994 47 E CA 2.348 58.578 56.400 -0.284 0.000 0.801 47 E CB -0.798 28.816 29.700 -0.144 0.000 0.743 47 E HN 0.440 nan 8.360 nan 0.000 0.453 48 S N 0.049 115.227 115.700 -0.871 0.000 2.374 48 S HA -0.193 4.273 4.470 -0.007 0.000 0.227 48 S C 2.089 176.470 174.600 -0.364 0.000 1.037 48 S CA 1.532 59.291 58.200 -0.735 0.000 1.024 48 S CB -0.704 62.226 63.200 -0.450 0.000 0.861 48 S HN 0.367 nan 8.310 nan 0.000 0.456 49 L N 0.687 121.716 121.223 -0.323 0.000 2.240 49 L HA 0.130 4.466 4.340 -0.007 0.000 0.211 49 L C 3.086 179.839 176.870 -0.195 0.000 1.106 49 L CA 0.926 55.617 54.840 -0.249 0.000 0.793 49 L CB -0.511 41.380 42.059 -0.280 0.000 0.927 49 L HN 0.331 nan 8.230 nan 0.000 0.446 50 R N 0.792 121.173 120.500 -0.198 0.000 2.081 50 R HA -0.135 4.201 4.340 -0.007 0.000 0.235 50 R C 2.445 178.684 176.300 -0.101 0.000 1.131 50 R CA 1.325 57.348 56.100 -0.128 0.000 0.960 50 R CB -0.001 30.233 30.300 -0.110 0.000 0.856 50 R HN 0.313 nan 8.270 nan 0.000 0.436 51 R N -0.263 120.166 120.500 -0.118 0.000 2.092 51 R HA -0.059 4.277 4.340 -0.007 0.000 0.231 51 R C 2.290 178.529 176.300 -0.102 0.000 1.119 51 R CA 1.321 57.378 56.100 -0.072 0.000 0.970 51 R CB -0.307 29.983 30.300 -0.016 0.000 0.864 51 R HN 0.105 nan 8.270 nan 0.000 0.440 52 V N 1.333 121.158 119.914 -0.149 0.000 2.407 52 V HA -0.277 3.839 4.120 -0.007 0.000 0.248 52 V C 2.437 178.464 176.094 -0.111 0.000 1.055 52 V CA 1.729 63.929 62.300 -0.166 0.000 1.049 52 V CB -0.490 31.223 31.823 -0.183 0.000 0.662 52 V HN 0.365 nan 8.190 nan 0.000 0.455 53 Q N -0.412 119.336 119.800 -0.087 0.000 2.084 53 Q HA -0.266 4.070 4.340 -0.007 0.000 0.202 53 Q C 2.325 178.301 176.000 -0.040 0.000 0.978 53 Q CA 2.103 57.874 55.803 -0.053 0.000 0.844 53 Q CB -0.051 28.659 28.738 -0.046 0.000 0.898 53 Q HN 0.703 nan 8.270 nan 0.000 0.426 54 E N -0.122 120.053 120.200 -0.041 0.000 2.051 54 E HA -0.181 4.165 4.350 -0.007 0.000 0.192 54 E C 2.030 178.616 176.600 -0.023 0.000 0.991 54 E CA 1.019 57.405 56.400 -0.023 0.000 0.799 54 E CB -0.018 29.673 29.700 -0.015 0.000 0.748 54 E HN 0.325 nan 8.360 nan 0.000 0.449 55 L N 0.276 121.472 121.223 -0.047 0.000 2.042 55 L HA -0.202 4.135 4.340 -0.007 0.000 0.210 55 L C 2.771 179.621 176.870 -0.032 0.000 1.076 55 L CA 1.762 56.572 54.840 -0.050 0.000 0.749 55 L CB -0.610 41.363 42.059 -0.144 0.000 0.893 55 L HN 0.347 nan 8.230 nan 0.000 0.432 56 T N -4.284 110.245 114.554 -0.042 0.000 3.051 56 T HA 0.174 4.520 4.350 -0.007 0.000 0.255 56 T C 1.506 176.204 174.700 -0.002 0.000 1.085 56 T CA 0.494 62.583 62.100 -0.017 0.000 1.109 56 T CB 0.386 69.241 68.868 -0.022 0.000 0.921 56 T HN 0.458 nan 8.240 nan 0.000 0.488 57 G N 1.775 110.571 108.800 -0.006 0.000 2.153 57 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.252 57 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.252 57 G C 0.004 174.906 174.900 0.004 0.000 0.994 57 G CA 0.098 45.199 45.100 0.001 0.000 0.698 57 G HN 0.745 nan 8.290 nan 0.000 0.521 58 R N 0.023 120.524 120.500 0.001 0.000 2.670 58 R HA 0.637 4.973 4.340 -0.007 0.000 0.289 58 R C 0.439 176.743 176.300 0.006 0.000 0.965 58 R CA -0.036 56.069 56.100 0.008 0.000 0.899 58 R CB 1.688 31.997 30.300 0.015 0.000 1.173 58 R HN 0.442 nan 8.270 nan 0.000 0.456 59 S N 0.999 116.708 115.700 0.015 0.000 2.565 59 S HA 0.253 4.719 4.470 -0.007 0.000 0.276 59 S C 0.066 174.680 174.600 0.025 0.000 1.326 59 S CA -0.596 57.616 58.200 0.020 0.000 1.045 59 S CB 1.028 64.246 63.200 0.030 0.000 0.918 59 S HN 0.281 nan 8.310 nan 0.000 0.505 60 V N 4.061 123.990 119.914 0.024 0.000 2.370 60 V HA 0.377 4.493 4.120 -0.007 0.000 0.283 60 V C 0.176 176.318 176.094 0.081 0.000 1.023 60 V CA -0.644 61.678 62.300 0.036 0.000 0.857 60 V CB 1.387 33.213 31.823 0.005 0.000 0.985 60 V HN 0.913 nan 8.190 nan 0.000 0.443 61 E N 4.138 124.389 120.200 0.086 0.000 2.152 61 E HA 0.350 4.696 4.350 -0.007 0.000 0.285 61 E C -1.278 175.414 176.600 0.154 0.000 1.043 61 E CA -0.065 56.399 56.400 0.106 0.000 0.839 61 E CB 1.599 31.332 29.700 0.056 0.000 1.069 61 E HN 0.515 nan 8.360 nan 0.000 0.399 62 F N 2.633 122.589 119.950 0.010 0.000 2.588 62 F HA 0.336 4.860 4.527 -0.005 0.000 0.310 62 F C -0.909 174.911 175.800 0.034 0.000 1.082 62 F CA -0.664 57.337 58.000 0.001 0.000 0.929 62 F CB 1.653 40.648 39.000 -0.007 0.000 1.254 62 F HN 0.125 nan 8.300 nan 0.000 0.455 63 E N 3.575 123.148 120.200 -1.046 0.000 2.278 63 E HA 0.114 4.460 4.350 -0.007 0.000 0.272 63 E C -1.505 174.467 176.600 -1.047 0.000 0.890 63 E CA -0.693 55.276 56.400 -0.717 0.000 0.770 63 E CB 2.108 31.649 29.700 -0.265 0.000 1.212 63 E HN 0.769 nan 8.360 nan 0.000 0.415 64 E N 4.122 124.009 120.200 -0.522 0.000 2.257 64 E HA 0.345 4.691 4.350 -0.007 0.000 0.278 64 E C -0.681 175.857 176.600 -0.104 0.000 1.049 64 E CA 0.082 56.383 56.400 -0.164 0.000 0.876 64 E CB 0.643 30.519 29.700 0.294 0.000 1.035 64 E HN 0.460 nan 8.360 nan 0.000 0.419 65 M N 4.010 123.558 119.600 -0.087 0.000 2.605 65 M HA 0.206 4.682 4.480 -0.007 0.000 0.281 65 M C -2.224 174.078 176.300 0.004 0.000 1.166 65 M CA -0.784 54.497 55.300 -0.031 0.000 0.875 65 M CB 2.073 34.630 32.600 -0.071 0.000 1.732 65 M HN 0.457 nan 8.290 nan 0.000 0.504 66 D N 3.208 123.627 120.400 0.033 0.000 2.168 66 D HA 0.372 5.008 4.640 -0.007 0.000 0.246 66 D C 1.106 177.434 176.300 0.046 0.000 1.050 66 D CA -0.404 53.623 54.000 0.045 0.000 0.857 66 D CB 1.283 42.113 40.800 0.050 0.000 1.169 66 D HN 0.736 nan 8.370 nan 0.000 0.453 67 I N 0.927 121.532 120.570 0.058 0.000 2.700 67 I HA -0.141 4.025 4.170 -0.007 0.000 0.261 67 I C 1.513 177.661 176.117 0.051 0.000 1.219 67 I CA 0.742 62.081 61.300 0.066 0.000 1.463 67 I CB -0.123 37.937 38.000 0.100 0.000 1.092 67 I HN 0.269 nan 8.210 nan 0.000 0.452 68 L N 0.819 122.068 121.223 0.044 0.000 2.478 68 L HA 0.049 4.385 4.340 -0.007 0.000 0.223 68 L C 0.722 177.613 176.870 0.035 0.000 1.140 68 L CA 0.382 55.243 54.840 0.035 0.000 0.842 68 L CB -0.534 41.542 42.059 0.029 0.000 0.953 68 L HN 0.249 nan 8.230 nan 0.000 0.452 69 D N 0.641 121.065 120.400 0.040 0.000 2.453 69 D HA -0.030 4.606 4.640 -0.007 0.000 0.223 69 D C 1.132 177.459 176.300 0.045 0.000 1.183 69 D CA 0.118 54.142 54.000 0.040 0.000 0.933 69 D CB 1.010 41.834 40.800 0.041 0.000 1.038 69 D HN 0.162 nan 8.370 nan 0.000 0.513 70 Q N 2.672 122.496 119.800 0.039 0.000 2.045 70 Q HA -0.170 4.166 4.340 -0.007 0.000 0.206 70 Q C 1.756 177.788 176.000 0.054 0.000 0.991 70 Q CA 2.095 57.923 55.803 0.042 0.000 0.851 70 Q CB -0.194 28.563 28.738 0.032 0.000 0.911 70 Q HN 0.607 nan 8.270 nan 0.000 0.418 71 G N 0.038 108.867 108.800 0.048 0.000 2.440 71 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.218 71 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.218 71 G C 1.449 176.385 174.900 0.060 0.000 1.154 71 G CA 0.952 46.083 45.100 0.052 0.000 0.767 71 G HN 0.528 nan 8.290 nan 0.000 0.552 72 A N 0.140 122.993 122.820 0.056 0.000 1.930 72 A HA 0.120 4.436 4.320 -0.007 0.000 0.217 72 A C 2.338 179.972 177.584 0.084 0.000 1.175 72 A CA 1.542 53.612 52.037 0.057 0.000 0.627 72 A CB -0.388 18.637 19.000 0.042 0.000 0.815 72 A HN 0.365 nan 8.150 nan 0.000 0.443 73 L N -0.135 121.150 121.223 0.103 0.000 2.056 73 L HA -0.167 4.169 4.340 -0.007 0.000 0.207 73 L C 2.547 179.554 176.870 0.229 0.000 1.078 73 L CA 2.138 57.084 54.840 0.177 0.000 0.749 73 L CB -0.763 41.388 42.059 0.153 0.000 0.901 73 L HN 0.496 nan 8.230 nan 0.000 0.433 74 Q N -1.010 118.873 119.800 0.139 0.000 2.050 74 Q HA -0.214 4.122 4.340 -0.007 0.000 0.202 74 Q C 2.313 178.368 176.000 0.092 0.000 0.980 74 Q CA 1.751 57.626 55.803 0.120 0.000 0.840 74 Q CB -0.220 28.609 28.738 0.152 0.000 0.898 74 Q HN 0.463 nan 8.270 nan 0.000 0.424 75 R N 0.200 120.754 120.500 0.090 0.000 2.105 75 R HA -0.167 4.169 4.340 -0.007 0.000 0.239 75 R C 2.324 178.653 176.300 0.049 0.000 1.135 75 R CA 1.083 57.219 56.100 0.060 0.000 0.967 75 R CB -0.429 29.897 30.300 0.043 0.000 0.861 75 R HN 0.191 nan 8.270 nan 0.000 0.442 76 L N -0.015 121.267 121.223 0.099 0.000 2.017 76 L HA -0.133 4.203 4.340 -0.007 0.000 0.208 76 L C 1.847 178.779 176.870 0.102 0.000 1.073 76 L CA 1.714 56.638 54.840 0.139 0.000 0.745 76 L CB -0.336 41.816 42.059 0.154 0.000 0.894 76 L HN -0.003 nan 8.230 nan 0.000 0.432 77 F N -0.126 119.815 119.950 -0.015 0.000 2.293 77 F HA -0.154 4.367 4.527 -0.009 0.000 0.300 77 F C 2.499 178.146 175.800 -0.255 0.000 1.086 77 F CA 1.592 59.489 58.000 -0.171 0.000 1.375 77 F CB -0.344 38.302 39.000 -0.590 0.000 1.045 77 F HN 0.110 nan 8.300 nan 0.000 0.516 78 K N 0.821 121.197 120.400 -0.039 0.000 2.076 78 K HA -0.172 4.144 4.320 -0.007 0.000 0.204 78 K C 2.236 178.802 176.600 -0.056 0.000 1.051 78 K CA 1.133 57.458 56.287 0.063 0.000 0.949 78 K CB -0.071 32.494 32.500 0.108 0.000 0.726 78 K HN 0.124 nan 8.250 nan 0.000 0.443 79 K N -0.676 119.634 120.400 -0.150 0.000 2.057 79 K HA -0.093 4.223 4.320 -0.007 0.000 0.206 79 K C -0.124 176.154 176.600 -0.536 0.000 1.050 79 K CA 1.018 57.092 56.287 -0.355 0.000 0.935 79 K CB 0.050 32.262 32.500 -0.480 0.000 0.715 79 K HN 0.035 nan 8.250 nan 0.000 0.439 80 Y N -0.493 119.565 120.300 -0.405 0.000 2.602 80 Y HA 0.299 4.847 4.550 -0.003 0.000 0.330 80 Y C -0.153 175.371 175.900 -0.627 0.000 1.114 80 Y CA -1.098 56.634 58.100 -0.613 0.000 1.182 80 Y CB 2.094 39.851 38.460 -1.173 0.000 1.305 80 Y HN -0.263 nan 8.280 nan 0.000 0.502 81 S N 1.867 117.379 115.700 -0.313 0.000 2.505 81 S HA 0.425 4.891 4.470 -0.007 0.000 0.280 81 S C -1.043 173.463 174.600 -0.157 0.000 1.197 81 S CA -0.668 57.430 58.200 -0.171 0.000 1.138 81 S CB -0.708 62.460 63.200 -0.054 0.000 1.010 81 S HN 0.379 nan 8.310 nan 0.000 0.480 82 F N 3.037 123.018 119.950 0.051 0.000 2.384 82 F HA 0.256 4.782 4.527 -0.002 0.000 0.338 82 F C 1.638 177.465 175.800 0.044 0.000 1.103 82 F CA -0.839 57.166 58.000 0.009 0.000 1.157 82 F CB 1.013 39.976 39.000 -0.062 0.000 1.167 82 F HN 0.511 nan 8.300 nan 0.000 0.529 83 M N 1.514 121.268 119.600 0.256 0.000 2.492 83 M HA 0.594 5.070 4.480 -0.007 0.000 0.255 83 M C -0.005 176.374 176.300 0.131 0.000 1.139 83 M CA 0.287 55.683 55.300 0.160 0.000 1.096 83 M CB 0.600 33.281 32.600 0.135 0.000 1.360 83 M HN 0.423 nan 8.290 nan 0.000 0.480 84 A N 0.193 123.095 122.820 0.135 0.000 2.586 84 A HA 0.718 5.034 4.320 -0.007 0.000 0.291 84 A C -1.457 176.128 177.584 0.002 0.000 1.062 84 A CA -0.712 51.369 52.037 0.074 0.000 0.666 84 A CB 1.463 20.498 19.000 0.058 0.000 1.281 84 A HN 0.042 nan 8.150 nan 0.000 0.421 85 V N 1.229 121.146 119.914 0.005 0.000 2.588 85 V HA 0.510 4.626 4.120 -0.007 0.000 0.304 85 V C -0.706 175.385 176.094 -0.005 0.000 1.042 85 V CA -0.219 62.050 62.300 -0.051 0.000 0.877 85 V CB 1.671 33.511 31.823 0.028 0.000 0.996 85 V HN 0.680 nan 8.190 nan 0.000 0.425 86 I N 4.061 124.604 120.570 -0.045 0.000 2.354 86 I HA 0.341 4.507 4.170 -0.007 0.000 0.286 86 I C -0.610 175.453 176.117 -0.091 0.000 1.007 86 I CA -0.551 60.693 61.300 -0.094 0.000 1.167 86 I CB 1.026 38.957 38.000 -0.115 0.000 1.320 86 I HN 0.653 nan 8.210 nan 0.000 0.458 87 H N 6.756 125.712 119.070 -0.189 0.000 2.818 87 H HA 0.326 4.878 4.556 -0.006 0.000 0.269 87 H C -0.323 174.907 175.328 -0.164 0.000 1.277 87 H CA -0.627 55.377 56.048 -0.073 0.000 1.290 87 H CB 0.321 30.160 29.762 0.129 0.000 1.479 87 H HN 0.429 nan 8.280 nan 0.000 0.507 88 F N 2.204 122.120 119.950 -0.057 0.000 2.656 88 F HA 0.336 4.859 4.527 -0.007 0.000 0.291 88 F C 1.671 177.374 175.800 -0.162 0.000 1.122 88 F CA 0.403 58.330 58.000 -0.122 0.000 1.427 88 F CB -0.097 38.880 39.000 -0.038 0.000 1.125 88 F HN 0.548 nan 8.300 nan 0.000 0.583 89 A N 0.932 123.786 122.820 0.057 0.000 2.546 89 A HA 0.482 4.798 4.320 -0.007 0.000 0.243 89 A C 0.715 178.293 177.584 -0.010 0.000 1.063 89 A CA 1.054 53.136 52.037 0.076 0.000 0.757 89 A CB -0.824 18.289 19.000 0.189 0.000 0.991 89 A HN 0.512 nan 8.150 nan 0.000 0.503 90 G N 0.539 109.364 108.800 0.040 0.000 2.313 90 G HA2 0.438 4.394 3.960 -0.007 0.000 0.296 90 G HA3 0.438 4.394 3.960 -0.007 0.000 0.296 90 G C -1.247 173.665 174.900 0.021 0.000 1.356 90 G CA -1.018 44.100 45.100 0.030 0.000 0.833 90 G HN 0.785 nan 8.290 nan 0.000 0.552 91 L N 0.498 121.703 121.223 -0.030 0.000 2.325 91 L HA 0.576 4.912 4.340 -0.007 0.000 0.279 91 L C 0.553 177.536 176.870 0.189 0.000 1.054 91 L CA -0.814 53.973 54.840 -0.088 0.000 0.804 91 L CB 1.667 43.380 42.059 -0.577 0.000 1.200 91 L HN 0.741 nan 8.230 nan 0.000 0.436 92 K N 1.701 122.189 120.400 0.146 0.000 2.316 92 K HA 0.920 5.236 4.320 -0.007 0.000 0.234 92 K C -0.997 175.594 176.600 -0.016 0.000 1.054 92 K CA -0.979 55.272 56.287 -0.060 0.000 0.879 92 K CB 1.594 34.013 32.500 -0.135 0.000 1.252 92 K HN 0.501 nan 8.250 nan 0.000 0.471 93 A N 0.756 123.377 122.820 -0.331 0.000 2.337 93 A HA 0.466 4.782 4.320 -0.007 0.000 0.329 93 A C -0.312 177.250 177.584 -0.037 0.000 1.146 93 A CA -0.817 51.179 52.037 -0.068 0.000 0.800 93 A CB 0.964 19.861 19.000 -0.173 0.000 1.220 93 A HN 0.888 nan 8.150 nan 0.000 0.472 94 M N 2.747 122.377 119.600 0.050 0.000 2.723 94 M HA 0.383 4.859 4.480 -0.007 0.000 0.270 94 M C 1.012 177.332 176.300 0.034 0.000 1.282 94 M CA 1.216 56.547 55.300 0.052 0.000 0.995 94 M CB -0.458 32.189 32.600 0.079 0.000 1.430 94 M HN 1.643 nan 8.290 nan 0.000 0.477 95 G N 0.245 109.042 108.800 -0.005 0.000 2.153 95 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.252 95 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.252 95 G C 0.523 175.410 174.900 -0.022 0.000 0.994 95 G CA 0.751 45.832 45.100 -0.031 0.000 0.698 95 G HN 0.667 nan 8.290 nan 0.000 0.521 96 E N 0.422 120.634 120.200 0.020 0.000 2.122 96 E HA -0.036 4.310 4.350 -0.007 0.000 0.190 96 E C 2.744 179.364 176.600 0.032 0.000 0.977 96 E CA 1.015 57.461 56.400 0.077 0.000 0.820 96 E CB -0.304 29.514 29.700 0.197 0.000 0.770 96 E HN 0.739 nan 8.360 nan 0.000 0.462 97 S N 1.625 117.204 115.700 -0.202 0.000 2.390 97 S HA -0.255 4.211 4.470 -0.007 0.000 0.234 97 S C 2.253 176.680 174.600 -0.289 0.000 1.063 97 S CA 1.871 59.649 58.200 -0.703 0.000 1.108 97 S CB -1.019 61.349 63.200 -1.386 0.000 0.975 97 S HN 0.121 nan 8.310 nan 0.000 0.442 98 V N 2.201 122.007 119.914 -0.180 0.000 2.453 98 V HA -0.176 3.940 4.120 -0.007 0.000 0.252 98 V C 2.874 178.953 176.094 -0.025 0.000 1.068 98 V CA 2.184 64.432 62.300 -0.086 0.000 1.070 98 V CB -0.791 30.997 31.823 -0.059 0.000 0.664 98 V HN 0.621 nan 8.190 nan 0.000 0.461 99 Q N 0.129 119.928 119.800 -0.001 0.000 2.354 99 Q HA 0.017 4.353 4.340 -0.007 0.000 0.203 99 Q C 0.802 176.843 176.000 0.068 0.000 0.933 99 Q CA 0.608 56.432 55.803 0.035 0.000 0.901 99 Q CB 0.073 28.834 28.738 0.040 0.000 1.007 99 Q HN 0.658 nan 8.270 nan 0.000 0.495 100 K N 1.033 121.496 120.400 0.105 0.000 3.022 100 K HA 0.239 4.555 4.320 -0.007 0.000 0.178 100 K C -2.171 174.545 176.600 0.194 0.000 1.089 100 K CA -1.338 55.039 56.287 0.151 0.000 0.916 100 K CB 1.187 33.791 32.500 0.173 0.000 1.159 100 K HN -0.176 nan 8.250 nan 0.000 0.592 101 P HA -0.225 nan 4.420 nan 0.000 0.215 101 P C 1.135 178.497 177.300 0.104 0.000 1.157 101 P CA 1.224 64.363 63.100 0.064 0.000 0.874 101 P CB 0.199 31.997 31.700 0.163 0.000 0.790 102 L N -0.504 120.835 121.223 0.194 0.000 2.191 102 L HA -0.156 4.180 4.340 -0.007 0.000 0.212 102 L C 2.146 179.094 176.870 0.130 0.000 1.103 102 L CA 1.463 56.429 54.840 0.210 0.000 0.769 102 L CB -1.012 41.145 42.059 0.162 0.000 0.908 102 L HN -0.036 nan 8.230 nan 0.000 0.438 103 D N -0.715 119.733 120.400 0.080 0.000 2.144 103 D HA -0.174 4.462 4.640 -0.007 0.000 0.200 103 D C 2.072 178.284 176.300 -0.147 0.000 0.978 103 D CA 1.372 55.348 54.000 -0.040 0.000 0.833 103 D CB -0.165 40.576 40.800 -0.098 0.000 0.961 103 D HN 0.305 nan 8.370 nan 0.000 0.470 104 Y N 0.016 120.246 120.300 -0.116 0.000 2.163 104 Y HA -0.157 4.389 4.550 -0.006 0.000 0.288 104 Y C 2.344 178.160 175.900 -0.141 0.000 1.136 104 Y CA 1.047 59.038 58.100 -0.181 0.000 1.147 104 Y CB -0.736 37.528 38.460 -0.327 0.000 0.987 104 Y HN 0.092 nan 8.280 nan 0.000 0.509 105 Y N -0.603 119.818 120.300 0.202 0.000 2.224 105 Y HA -0.270 4.276 4.550 -0.007 0.000 0.289 105 Y C 2.733 178.686 175.900 0.089 0.000 1.146 105 Y CA 1.308 59.495 58.100 0.145 0.000 1.182 105 Y CB -0.240 38.309 38.460 0.147 0.000 0.983 105 Y HN -0.015 nan 8.280 nan 0.000 0.524 106 R N 0.317 120.929 120.500 0.185 0.000 2.055 106 R HA -0.128 4.208 4.340 -0.007 0.000 0.228 106 R C 2.085 178.422 176.300 0.062 0.000 1.143 106 R CA 1.758 57.921 56.100 0.104 0.000 0.945 106 R CB -0.642 29.696 30.300 0.062 0.000 0.841 106 R HN 0.145 nan 8.270 nan 0.000 0.429 107 V N 2.055 121.971 119.914 0.003 0.000 2.261 107 V HA -0.249 3.867 4.120 -0.007 0.000 0.246 107 V C 1.913 178.035 176.094 0.048 0.000 1.047 107 V CA 2.105 64.393 62.300 -0.020 0.000 1.015 107 V CB -0.678 31.063 31.823 -0.136 0.000 0.642 107 V HN 0.431 nan 8.190 nan 0.000 0.446 108 N N -0.150 118.591 118.700 0.068 0.000 2.132 108 N HA -0.053 4.683 4.740 -0.007 0.000 0.187 108 N C 1.569 177.175 175.510 0.160 0.000 1.038 108 N CA 1.091 54.222 53.050 0.136 0.000 0.846 108 N CB -0.602 37.972 38.487 0.146 0.000 1.012 108 N HN 0.314 nan 8.380 nan 0.000 0.429 109 L N 1.038 122.369 121.223 0.180 0.000 1.993 109 L HA -0.076 4.260 4.340 -0.007 0.000 0.206 109 L C 2.425 179.349 176.870 0.089 0.000 1.074 109 L CA 2.086 57.023 54.840 0.161 0.000 0.746 109 L CB -1.513 40.709 42.059 0.272 0.000 0.896 109 L HN 0.393 nan 8.230 nan 0.000 0.435 110 T N -3.039 111.571 114.554 0.093 0.000 2.833 110 T HA -0.086 4.260 4.350 -0.007 0.000 0.269 110 T C 1.947 176.668 174.700 0.035 0.000 1.054 110 T CA 1.041 63.169 62.100 0.047 0.000 1.135 110 T CB -1.319 67.576 68.868 0.044 0.000 0.869 110 T HN 0.401 nan 8.240 nan 0.000 0.466 111 G N 0.962 109.798 108.800 0.061 0.000 2.418 111 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.217 111 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.217 111 G C 1.721 176.644 174.900 0.039 0.000 1.158 111 G CA 1.336 46.474 45.100 0.063 0.000 0.771 111 G HN 0.549 nan 8.290 nan 0.000 0.545 112 T N 1.107 115.703 114.554 0.070 0.000 2.857 112 T HA 0.043 4.389 4.350 -0.007 0.000 0.266 112 T C 2.386 177.022 174.700 -0.106 0.000 1.048 112 T CA 0.580 62.669 62.100 -0.019 0.000 1.139 112 T CB -0.079 68.822 68.868 0.054 0.000 0.874 112 T HN 0.232 nan 8.240 nan 0.000 0.455 113 I N 1.200 121.725 120.570 -0.075 0.000 2.163 113 I HA -0.254 3.912 4.170 -0.007 0.000 0.243 113 I C 2.833 178.896 176.117 -0.089 0.000 1.085 113 I CA 1.469 62.711 61.300 -0.098 0.000 1.347 113 I CB -0.366 37.590 38.000 -0.073 0.000 1.044 113 I HN 0.298 nan 8.210 nan 0.000 0.408 114 Q N 0.927 120.691 119.800 -0.061 0.000 2.084 114 Q HA -0.266 4.070 4.340 -0.007 0.000 0.202 114 Q C 2.292 178.243 176.000 -0.082 0.000 0.978 114 Q CA 1.819 57.590 55.803 -0.053 0.000 0.844 114 Q CB -0.173 28.552 28.738 -0.023 0.000 0.898 114 Q HN 0.436 nan 8.270 nan 0.000 0.426 115 L N 0.467 121.625 121.223 -0.108 0.000 2.017 115 L HA -0.162 4.175 4.340 -0.007 0.000 0.208 115 L C 2.051 178.833 176.870 -0.148 0.000 1.073 115 L CA 1.685 56.437 54.840 -0.147 0.000 0.745 115 L CB -0.522 41.384 42.059 -0.255 0.000 0.894 115 L HN 0.361 nan 8.230 nan 0.000 0.432 116 L N -0.655 120.493 121.223 -0.124 0.000 2.046 116 L HA -0.215 4.121 4.340 -0.007 0.000 0.208 116 L C 2.614 179.480 176.870 -0.007 0.000 1.077 116 L CA 1.570 56.373 54.840 -0.062 0.000 0.747 116 L CB -0.679 41.265 42.059 -0.192 0.000 0.896 116 L HN 0.384 nan 8.230 nan 0.000 0.432 117 E N 0.239 120.403 120.200 -0.059 0.000 2.051 117 E HA -0.227 4.119 4.350 -0.007 0.000 0.192 117 E C 2.286 178.856 176.600 -0.049 0.000 0.991 117 E CA 1.333 57.711 56.400 -0.037 0.000 0.799 117 E CB -0.128 29.544 29.700 -0.047 0.000 0.748 117 E HN 0.518 nan 8.360 nan 0.000 0.449 118 I N 0.679 121.175 120.570 -0.123 0.000 2.286 118 I HA -0.283 3.883 4.170 -0.007 0.000 0.248 118 I C 2.543 178.443 176.117 -0.361 0.000 1.115 118 I CA 0.943 62.121 61.300 -0.203 0.000 1.392 118 I CB -0.176 37.652 38.000 -0.288 0.000 1.065 118 I HN 0.150 nan 8.210 nan 0.000 0.418 119 M N 0.314 119.655 119.600 -0.432 0.000 2.059 119 M HA -0.260 4.216 4.480 -0.007 0.000 0.259 119 M C 2.462 178.732 176.300 -0.049 0.000 1.072 119 M CA 1.885 57.000 55.300 -0.307 0.000 1.117 119 M CB -0.474 32.141 32.600 0.025 0.000 1.320 119 M HN 0.077 nan 8.290 nan 0.000 0.408 120 K N 0.528 120.983 120.400 0.092 0.000 2.020 120 K HA -0.208 4.108 4.320 -0.007 0.000 0.212 120 K C 1.890 178.489 176.600 -0.000 0.000 1.050 120 K CA 1.838 58.191 56.287 0.110 0.000 0.929 120 K CB -0.211 32.417 32.500 0.213 0.000 0.714 120 K HN 0.317 nan 8.250 nan 0.000 0.443 121 A N 0.326 123.126 122.820 -0.033 0.000 2.024 121 A HA -0.166 4.150 4.320 -0.007 0.000 0.220 121 A C 1.211 178.622 177.584 -0.289 0.000 1.164 121 A CA 1.677 53.626 52.037 -0.147 0.000 0.643 121 A CB -0.662 18.233 19.000 -0.175 0.000 0.806 121 A HN 0.518 nan 8.150 nan 0.000 0.451 122 H N -1.566 117.476 119.070 -0.047 0.000 2.529 122 H HA 0.384 4.935 4.556 -0.008 0.000 0.277 122 H C 1.408 176.759 175.328 0.038 0.000 1.004 122 H CA 0.387 56.455 56.048 0.032 0.000 1.167 122 H CB 0.132 29.983 29.762 0.147 0.000 1.445 122 H HN 0.565 nan 8.280 nan 0.000 0.554 123 G N 0.691 109.509 108.800 0.030 0.000 2.176 123 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.252 123 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.252 123 G C -0.250 174.630 174.900 -0.033 0.000 1.024 123 G CA 0.426 45.514 45.100 -0.021 0.000 0.755 123 G HN 0.260 nan 8.290 nan 0.000 0.507 124 V N 0.176 120.079 119.914 -0.019 0.000 2.311 124 V HA 0.478 4.594 4.120 -0.007 0.000 0.275 124 V C 0.641 176.522 176.094 -0.355 0.000 1.022 124 V CA -0.314 61.973 62.300 -0.021 0.000 0.830 124 V CB 1.490 33.480 31.823 0.278 0.000 1.012 124 V HN 0.307 nan 8.190 nan 0.000 0.452 125 K N 3.386 123.451 120.400 -0.558 0.000 2.896 125 K HA 0.360 4.676 4.320 -0.007 0.000 0.210 125 K C -0.397 175.809 176.600 -0.656 0.000 1.116 125 K CA -0.303 55.200 56.287 -1.306 0.000 1.050 125 K CB 0.463 32.063 32.500 -1.500 0.000 0.812 125 K HN 0.510 nan 8.250 nan 0.000 0.462 126 N N 1.769 120.334 118.700 -0.225 0.000 2.448 126 N HA 0.315 5.051 4.740 -0.007 0.000 0.279 126 N C -1.532 174.049 175.510 0.118 0.000 1.025 126 N CA -0.507 52.548 53.050 0.009 0.000 0.898 126 N CB 2.229 40.724 38.487 0.014 0.000 1.303 126 N HN 0.064 nan 8.380 nan 0.000 0.495 127 L N 1.887 123.229 121.223 0.200 0.000 2.409 127 L HA 0.643 4.979 4.340 -0.007 0.000 0.262 127 L C -1.487 175.468 176.870 0.142 0.000 0.992 127 L CA -0.714 54.242 54.840 0.192 0.000 0.817 127 L CB 2.212 44.440 42.059 0.281 0.000 1.350 127 L HN 0.179 nan 8.230 nan 0.000 0.411 128 V N 4.439 124.419 119.914 0.110 0.000 2.407 128 V HA 0.438 4.554 4.120 -0.007 0.000 0.291 128 V C -0.818 175.339 176.094 0.104 0.000 1.018 128 V CA -0.388 61.954 62.300 0.070 0.000 0.842 128 V CB 1.257 33.086 31.823 0.011 0.000 0.996 128 V HN 0.649 nan 8.190 nan 0.000 0.426 129 F N 3.254 123.161 119.950 -0.072 0.000 2.458 129 F HA 0.532 5.055 4.527 -0.007 0.000 0.336 129 F C 0.702 176.382 175.800 -0.200 0.000 1.114 129 F CA -0.262 57.678 58.000 -0.100 0.000 0.987 129 F CB 1.785 40.743 39.000 -0.070 0.000 1.130 129 F HN 0.421 nan 8.300 nan 0.000 0.458 130 S N 4.556 119.535 115.700 -1.201 0.000 2.423 130 S HA 0.159 4.625 4.470 -0.007 0.000 0.302 130 S C 0.029 173.648 174.600 -1.635 0.000 1.143 130 S CA -0.295 57.190 58.200 -1.192 0.000 1.080 130 S CB 0.571 63.406 63.200 -0.609 0.000 1.081 130 S HN 0.671 nan 8.310 nan 0.000 0.522 131 S N 2.331 117.292 115.700 -1.233 0.000 2.718 131 S HA 0.807 5.273 4.470 -0.007 0.000 0.292 131 S C -0.123 174.089 174.600 -0.646 0.000 1.125 131 S CA -0.554 57.198 58.200 -0.747 0.000 1.013 131 S CB 1.438 64.453 63.200 -0.308 0.000 1.192 131 S HN 0.622 nan 8.310 nan 0.000 0.535 132 S N -0.982 114.474 115.700 -0.406 0.000 2.550 132 S HA 0.612 5.078 4.470 -0.007 0.000 0.270 132 S C 0.359 174.739 174.600 -0.368 0.000 1.145 132 S CA 0.024 58.035 58.200 -0.315 0.000 0.852 132 S CB 0.928 64.027 63.200 -0.169 0.000 1.119 132 S HN 1.073 nan 8.310 nan 0.000 0.465 133 A N 1.769 124.309 122.820 -0.468 0.000 2.178 133 A HA 0.018 4.334 4.320 -0.007 0.000 0.218 133 A C 2.039 179.448 177.584 -0.291 0.000 1.157 133 A CA 2.177 53.875 52.037 -0.565 0.000 0.689 133 A CB -1.477 16.733 19.000 -1.317 0.000 0.787 133 A HN 1.349 nan 8.150 nan 0.000 0.465 134 T N -1.558 112.857 114.554 -0.231 0.000 2.929 134 T HA -0.132 4.214 4.350 -0.007 0.000 0.271 134 T C 1.663 176.247 174.700 -0.192 0.000 1.085 134 T CA 1.422 63.433 62.100 -0.148 0.000 1.125 134 T CB -1.237 67.602 68.868 -0.050 0.000 0.874 134 T HN 0.823 nan 8.240 nan 0.000 0.494 135 V N -1.666 118.076 119.914 -0.287 0.000 2.720 135 V HA -0.062 4.054 4.120 -0.007 0.000 0.256 135 V C 2.129 178.051 176.094 -0.286 0.000 1.082 135 V CA 0.891 63.021 62.300 -0.283 0.000 1.101 135 V CB -1.652 30.027 31.823 -0.240 0.000 0.693 135 V HN 0.560 nan 8.190 nan 0.000 0.479 136 Y N 2.124 122.331 120.300 -0.155 0.000 2.516 136 Y HA 0.407 4.953 4.550 -0.006 0.000 0.291 136 Y C 2.022 177.852 175.900 -0.117 0.000 1.131 136 Y CA 0.585 58.602 58.100 -0.139 0.000 1.281 136 Y CB -0.331 37.918 38.460 -0.352 0.000 1.013 136 Y HN 0.595 nan 8.280 nan 0.000 0.554 137 G N 1.021 109.807 108.800 -0.023 0.000 2.598 137 G HA2 -0.364 3.592 3.960 -0.007 0.000 0.244 137 G HA3 -0.364 3.592 3.960 -0.007 0.000 0.244 137 G C -0.379 174.505 174.900 -0.027 0.000 1.302 137 G CA -0.153 44.922 45.100 -0.041 0.000 0.903 137 G HN 0.460 nan 8.290 nan 0.000 0.575 138 N N 1.807 120.497 118.700 -0.017 0.000 2.438 138 N HA 0.342 5.078 4.740 -0.007 0.000 0.267 138 N C -2.167 173.338 175.510 -0.008 0.000 1.222 138 N CA -0.921 52.117 53.050 -0.019 0.000 0.930 138 N CB 0.362 38.848 38.487 -0.001 0.000 1.083 138 N HN 0.276 nan 8.380 nan 0.000 0.476 139 P HA -0.068 nan 4.420 nan 0.000 0.261 139 P C -0.316 177.012 177.300 0.046 0.000 1.173 139 P CA 0.449 63.469 63.100 -0.132 0.000 0.760 139 P CB 0.549 32.086 31.700 -0.272 0.000 0.783 140 Q N 1.701 121.655 119.800 0.257 0.000 2.402 140 Q HA 0.079 4.415 4.340 -0.007 0.000 0.206 140 Q C -0.094 176.022 176.000 0.193 0.000 0.919 140 Q CA 0.552 56.437 55.803 0.136 0.000 0.923 140 Q CB 0.062 28.821 28.738 0.034 0.000 1.048 140 Q HN 0.662 nan 8.270 nan 0.000 0.515 141 Y N -3.164 117.209 120.300 0.121 0.000 2.713 141 Y HA 0.635 5.181 4.550 -0.007 0.000 0.335 141 Y C -1.818 174.045 175.900 -0.061 0.000 1.222 141 Y CA -1.581 56.535 58.100 0.027 0.000 1.061 141 Y CB 0.985 39.461 38.460 0.026 0.000 1.314 141 Y HN -0.262 nan 8.280 nan 0.000 0.453 142 L N 2.554 123.856 121.223 0.130 0.000 2.393 142 L HA 0.683 5.019 4.340 -0.007 0.000 0.260 142 L C -2.381 174.510 176.870 0.035 0.000 1.002 142 L CA -1.970 52.788 54.840 -0.137 0.000 0.818 142 L CB 2.574 44.376 42.059 -0.428 0.000 1.369 142 L HN 0.613 nan 8.230 nan 0.000 0.412 143 P HA 0.256 nan 4.420 nan 0.000 0.274 143 P C -1.050 176.137 177.300 -0.188 0.000 1.256 143 P CA -0.453 62.491 63.100 -0.260 0.000 0.795 143 P CB 0.699 32.390 31.700 -0.015 0.000 1.038 144 L N 1.863 122.872 121.223 -0.357 0.000 2.283 144 L HA 0.205 4.541 4.340 -0.007 0.000 0.287 144 L C 0.868 177.573 176.870 -0.274 0.000 1.073 144 L CA -0.481 54.048 54.840 -0.519 0.000 0.822 144 L CB -0.034 41.537 42.059 -0.813 0.000 1.186 144 L HN 0.456 nan 8.230 nan 0.000 0.436 145 D N 1.315 121.651 120.400 -0.107 0.000 2.385 145 D HA 0.128 4.764 4.640 -0.007 0.000 0.254 145 D C 0.558 176.937 176.300 0.131 0.000 1.053 145 D CA -0.744 53.298 54.000 0.070 0.000 0.992 145 D CB 1.073 41.967 40.800 0.157 0.000 1.145 145 D HN 0.284 nan 8.370 nan 0.000 0.523 146 E N 0.005 120.347 120.200 0.238 0.000 2.267 146 E HA -0.068 4.278 4.350 -0.007 0.000 0.197 146 E C 1.719 178.503 176.600 0.308 0.000 0.998 146 E CA 1.569 58.162 56.400 0.320 0.000 0.830 146 E CB -0.371 29.457 29.700 0.214 0.000 0.751 146 E HN 0.576 nan 8.360 nan 0.000 0.491 147 A N 0.608 123.574 122.820 0.244 0.000 2.167 147 A HA -0.101 4.215 4.320 -0.007 0.000 0.214 147 A C 0.935 178.681 177.584 0.271 0.000 1.151 147 A CA 0.150 52.319 52.037 0.220 0.000 0.735 147 A CB -0.499 18.600 19.000 0.165 0.000 0.802 147 A HN 0.286 nan 8.150 nan 0.000 0.467 148 H N 1.253 120.431 119.070 0.180 0.000 3.001 148 H HA 0.128 4.680 4.556 -0.007 0.000 0.334 148 H C -2.462 172.970 175.328 0.173 0.000 1.034 148 H CA -1.410 54.669 56.048 0.052 0.000 1.420 148 H CB 0.564 30.041 29.762 -0.475 0.000 1.405 148 H HN 0.060 nan 8.280 nan 0.000 0.593 149 P HA -0.026 nan 4.420 nan 0.000 0.265 149 P C -0.585 176.857 177.300 0.238 0.000 1.187 149 P CA 0.294 63.421 63.100 0.046 0.000 0.766 149 P CB 0.402 32.035 31.700 -0.113 0.000 0.820 150 T N -0.824 113.790 114.554 0.100 0.000 2.908 150 T HA 0.777 5.123 4.350 -0.007 0.000 0.290 150 T C 0.086 174.499 174.700 -0.478 0.000 1.034 150 T CA -0.203 61.867 62.100 -0.050 0.000 1.010 150 T CB 1.646 70.561 68.868 0.079 0.000 1.068 150 T HN 0.774 nan 8.240 nan 0.000 0.481 151 G N -0.492 107.743 108.800 -0.941 0.000 2.663 151 G HA2 0.391 4.347 3.960 -0.007 0.000 0.686 151 G HA3 0.391 4.347 3.960 -0.007 0.000 0.686 151 G C 0.541 175.106 174.900 -0.558 0.000 1.288 151 G CA 0.199 44.427 45.100 -1.453 0.000 0.836 151 G HN 2.443 nan 8.290 nan 0.000 0.584 152 G N -2.049 106.516 108.800 -0.390 0.000 2.147 152 G HA2 0.010 3.966 3.960 -0.007 0.000 0.244 152 G HA3 0.010 3.966 3.960 -0.007 0.000 0.244 152 G C 0.982 175.788 174.900 -0.156 0.000 1.005 152 G CA 0.940 45.927 45.100 -0.187 0.000 0.713 152 G HN 2.037 nan 8.290 nan 0.000 0.515 153 C N 0.095 119.270 119.300 -0.208 0.000 2.689 153 C HA 0.489 4.945 4.460 -0.007 0.000 0.409 153 C C 2.243 177.173 174.990 -0.100 0.000 1.293 153 C CA 0.482 59.405 59.018 -0.158 0.000 2.136 153 C CB 0.564 28.189 27.740 -0.193 0.000 2.719 153 C HN 0.540 nan 8.230 nan 0.000 0.644 154 T N 1.499 116.008 114.554 -0.075 0.000 2.942 154 T HA -0.028 4.318 4.350 -0.007 0.000 0.265 154 T C 0.578 175.246 174.700 -0.052 0.000 1.062 154 T CA 1.344 63.414 62.100 -0.050 0.000 1.139 154 T CB -0.340 68.506 68.868 -0.036 0.000 0.883 154 T HN 0.932 nan 8.240 nan 0.000 0.468 155 N N -0.169 118.489 118.700 -0.071 0.000 2.577 155 N HA 0.384 5.120 4.740 -0.007 0.000 0.285 155 N C -2.733 172.697 175.510 -0.133 0.000 1.309 155 N CA -1.960 51.034 53.050 -0.093 0.000 0.798 155 N CB 1.024 39.450 38.487 -0.102 0.000 1.463 155 N HN -0.338 nan 8.380 nan 0.000 0.518 156 P HA -0.128 nan 4.420 nan 0.000 0.218 156 P C 0.794 177.869 177.300 -0.375 0.000 1.149 156 P CA 1.060 63.984 63.100 -0.294 0.000 0.817 156 P CB -0.139 31.314 31.700 -0.412 0.000 0.785 157 Y N 0.685 120.665 120.300 -0.533 0.000 2.145 157 Y HA -0.111 4.435 4.550 -0.007 0.000 0.286 157 Y C 2.452 178.249 175.900 -0.172 0.000 1.145 157 Y CA 2.138 60.026 58.100 -0.354 0.000 1.148 157 Y CB -1.036 37.205 38.460 -0.365 0.000 0.981 157 Y HN -0.114 nan 8.280 nan 0.000 0.507 158 G N 0.301 108.913 108.800 -0.314 0.000 2.408 158 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.217 158 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.217 158 G C 1.625 176.326 174.900 -0.330 0.000 1.150 158 G CA 0.811 45.694 45.100 -0.362 0.000 0.776 158 G HN 0.366 nan 8.290 nan 0.000 0.542 159 K N 0.895 121.105 120.400 -0.317 0.000 2.097 159 K HA -0.090 4.226 4.320 -0.007 0.000 0.205 159 K C 3.018 179.221 176.600 -0.662 0.000 1.050 159 K CA 1.397 57.382 56.287 -0.503 0.000 0.938 159 K CB -0.156 32.058 32.500 -0.475 0.000 0.718 159 K HN 0.463 nan 8.250 nan 0.000 0.442 160 S N 1.334 116.844 115.700 -0.317 0.000 2.370 160 S HA -0.143 4.323 4.470 -0.007 0.000 0.226 160 S C 1.853 176.388 174.600 -0.108 0.000 1.033 160 S CA 0.971 59.116 58.200 -0.091 0.000 1.011 160 S CB -0.096 63.122 63.200 0.030 0.000 0.852 160 S HN 0.101 nan 8.310 nan 0.000 0.457 161 K N 0.701 120.971 120.400 -0.218 0.000 2.057 161 K HA 0.046 4.362 4.320 -0.007 0.000 0.206 161 K C 1.798 178.384 176.600 -0.023 0.000 1.050 161 K CA 1.165 57.391 56.287 -0.103 0.000 0.935 161 K CB -0.942 31.392 32.500 -0.277 0.000 0.715 161 K HN 0.557 nan 8.250 nan 0.000 0.439 162 F N 1.399 121.211 119.950 -0.231 0.000 2.102 162 F HA -0.187 4.336 4.527 -0.006 0.000 0.298 162 F C 1.903 177.714 175.800 0.018 0.000 1.105 162 F CA 1.231 59.142 58.000 -0.148 0.000 1.239 162 F CB -0.341 38.538 39.000 -0.201 0.000 0.991 162 F HN -0.155 nan 8.300 nan 0.000 0.474 163 F N 0.756 120.570 119.950 -0.228 0.000 2.161 163 F HA -0.168 4.355 4.527 -0.007 0.000 0.300 163 F C 2.402 177.997 175.800 -0.340 0.000 1.089 163 F CA 0.954 58.755 58.000 -0.331 0.000 1.282 163 F CB -1.598 37.334 39.000 -0.113 0.000 1.010 163 F HN 0.035 nan 8.300 nan 0.000 0.485 164 I N -0.079 120.436 120.570 -0.092 0.000 2.179 164 I HA -0.259 3.907 4.170 -0.007 0.000 0.242 164 I C 2.343 178.220 176.117 -0.400 0.000 1.088 164 I CA 1.318 62.446 61.300 -0.287 0.000 1.357 164 I CB -0.502 37.253 38.000 -0.409 0.000 1.051 164 I HN 0.139 nan 8.210 nan 0.000 0.409 165 E N 0.551 120.563 120.200 -0.314 0.000 2.058 165 E HA -0.241 4.105 4.350 -0.007 0.000 0.194 165 E C 2.145 178.558 176.600 -0.311 0.000 0.997 165 E CA 1.218 57.455 56.400 -0.271 0.000 0.801 165 E CB -0.094 29.506 29.700 -0.167 0.000 0.746 165 E HN 0.421 nan 8.360 nan 0.000 0.450 166 E N 0.430 120.385 120.200 -0.408 0.000 2.085 166 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 166 E C 2.094 178.516 176.600 -0.298 0.000 0.994 166 E CA 1.091 57.262 56.400 -0.381 0.000 0.801 166 E CB -0.269 29.126 29.700 -0.509 0.000 0.743 166 E HN 0.372 nan 8.360 nan 0.000 0.453 167 M N 0.001 119.422 119.600 -0.299 0.000 2.117 167 M HA -0.143 4.333 4.480 -0.007 0.000 0.262 167 M C 2.454 178.563 176.300 -0.317 0.000 1.065 167 M CA 1.306 56.436 55.300 -0.284 0.000 1.114 167 M CB -0.400 32.036 32.600 -0.273 0.000 1.361 167 M HN 0.056 nan 8.290 nan 0.000 0.408 168 I N -0.607 119.754 120.570 -0.349 0.000 2.226 168 I HA -0.283 3.883 4.170 -0.007 0.000 0.245 168 I C 2.635 178.579 176.117 -0.288 0.000 1.100 168 I CA 1.176 62.256 61.300 -0.368 0.000 1.374 168 I CB -0.460 37.325 38.000 -0.359 0.000 1.057 168 I HN 0.262 nan 8.210 nan 0.000 0.413 169 R N 0.730 121.091 120.500 -0.231 0.000 2.091 169 R HA -0.182 4.154 4.340 -0.007 0.000 0.238 169 R C 1.867 178.068 176.300 -0.166 0.000 1.136 169 R CA 1.806 57.804 56.100 -0.170 0.000 0.959 169 R CB -0.401 29.807 30.300 -0.152 0.000 0.856 169 R HN 0.391 nan 8.270 nan 0.000 0.437 170 D N 0.710 120.996 120.400 -0.190 0.000 2.117 170 D HA -0.151 4.485 4.640 -0.007 0.000 0.198 170 D C 1.849 178.035 176.300 -0.190 0.000 0.982 170 D CA 0.685 54.584 54.000 -0.169 0.000 0.828 170 D CB -0.278 40.419 40.800 -0.172 0.000 0.967 170 D HN 0.070 nan 8.370 nan 0.000 0.464 171 L N 0.717 121.773 121.223 -0.278 0.000 2.042 171 L HA -0.162 4.174 4.340 -0.007 0.000 0.210 171 L C 2.092 178.786 176.870 -0.293 0.000 1.076 171 L CA 1.653 56.269 54.840 -0.374 0.000 0.749 171 L CB -0.610 41.058 42.059 -0.650 0.000 0.893 171 L HN 0.040 nan 8.230 nan 0.000 0.432 172 C N -0.945 118.220 119.300 -0.226 0.000 2.435 172 C HA -0.092 4.364 4.460 -0.007 0.000 0.279 172 C C 2.712 177.687 174.990 -0.024 0.000 1.321 172 C CA 0.724 59.703 59.018 -0.065 0.000 1.752 172 C CB -0.768 26.955 27.740 -0.029 0.000 1.959 172 C HN 0.665 nan 8.230 nan 0.000 0.500 173 Q N 1.682 121.445 119.800 -0.061 0.000 2.084 173 Q HA -0.045 4.291 4.340 -0.007 0.000 0.202 173 Q C 2.215 178.198 176.000 -0.028 0.000 0.978 173 Q CA 2.355 58.133 55.803 -0.041 0.000 0.844 173 Q CB -0.500 28.202 28.738 -0.060 0.000 0.898 173 Q HN 0.598 nan 8.270 nan 0.000 0.426 174 A N -0.317 122.476 122.820 -0.045 0.000 1.929 174 A HA -0.036 4.280 4.320 -0.007 0.000 0.216 174 A C 0.515 178.108 177.584 0.016 0.000 1.176 174 A CA 1.250 53.272 52.037 -0.026 0.000 0.628 174 A CB -0.087 18.882 19.000 -0.051 0.000 0.816 174 A HN 0.379 nan 8.150 nan 0.000 0.444 175 D N -0.998 119.433 120.400 0.052 0.000 2.469 175 D HA 0.308 4.944 4.640 -0.007 0.000 0.251 175 D C 0.380 176.775 176.300 0.160 0.000 1.173 175 D CA -0.513 53.568 54.000 0.134 0.000 0.882 175 D CB 0.842 41.793 40.800 0.252 0.000 1.129 175 D HN -0.145 nan 8.370 nan 0.000 0.549 176 K N 1.421 121.881 120.400 0.100 0.000 2.515 176 K HA -0.025 4.291 4.320 -0.007 0.000 0.196 176 K C 1.556 178.214 176.600 0.096 0.000 1.038 176 K CA 0.706 57.046 56.287 0.088 0.000 0.967 176 K CB -0.484 32.047 32.500 0.052 0.000 0.780 176 K HN 0.591 nan 8.250 nan 0.000 0.483 177 T N -3.439 111.175 114.554 0.100 0.000 3.088 177 T HA -0.032 4.314 4.350 -0.007 0.000 0.259 177 T C 0.630 175.336 174.700 0.011 0.000 1.122 177 T CA -0.310 61.810 62.100 0.032 0.000 1.095 177 T CB -0.138 68.715 68.868 -0.025 0.000 0.930 177 T HN 0.059 nan 8.240 nan 0.000 0.508 178 W N 2.556 123.855 121.300 -0.002 0.000 2.261 178 W HA 0.508 5.165 4.660 -0.005 0.000 0.323 178 W C -0.048 176.473 176.519 0.003 0.000 1.243 178 W CA -0.639 56.704 57.345 -0.003 0.000 1.210 178 W CB 0.568 30.016 29.460 -0.020 0.000 1.149 178 W HN 0.029 nan 8.180 nan 0.000 0.562 179 N N 2.290 121.146 118.700 0.259 0.000 2.346 179 N HA 0.656 5.392 4.740 -0.007 0.000 0.289 179 N C -1.180 174.471 175.510 0.234 0.000 1.027 179 N CA -0.473 52.687 53.050 0.182 0.000 0.864 179 N CB 1.590 40.138 38.487 0.103 0.000 1.370 179 N HN 0.361 nan 8.380 nan 0.000 0.481 180 V N 0.372 120.390 119.914 0.173 0.000 2.711 180 V HA 0.533 4.649 4.120 -0.007 0.000 0.304 180 V C -0.705 175.441 176.094 0.087 0.000 1.097 180 V CA -0.753 61.635 62.300 0.146 0.000 0.906 180 V CB 2.180 34.069 31.823 0.109 0.000 1.015 180 V HN 0.267 nan 8.190 nan 0.000 0.427 181 V N 6.075 126.045 119.914 0.093 0.000 2.357 181 V HA 0.535 4.651 4.120 -0.007 0.000 0.284 181 V C -0.036 176.095 176.094 0.062 0.000 1.018 181 V CA -0.617 61.731 62.300 0.079 0.000 0.841 181 V CB 1.213 33.107 31.823 0.119 0.000 0.991 181 V HN 0.720 nan 8.190 nan 0.000 0.437 182 L N 6.505 127.742 121.223 0.022 0.000 2.257 182 L HA 0.554 4.890 4.340 -0.007 0.000 0.290 182 L C -0.574 176.280 176.870 -0.027 0.000 1.044 182 L CA -0.324 54.542 54.840 0.042 0.000 0.810 182 L CB 0.888 42.973 42.059 0.044 0.000 1.193 182 L HN 0.415 nan 8.230 nan 0.000 0.425 183 L N 4.701 125.859 121.223 -0.108 0.000 2.280 183 L HA 0.459 4.795 4.340 -0.007 0.000 0.287 183 L C 0.158 176.874 176.870 -0.256 0.000 1.023 183 L CA -0.479 54.295 54.840 -0.110 0.000 0.819 183 L CB 1.253 43.256 42.059 -0.094 0.000 1.212 183 L HN 0.563 nan 8.230 nan 0.000 0.420 184 R N 3.265 123.721 120.500 -0.074 0.000 2.296 184 R HA 0.292 4.628 4.340 -0.007 0.000 0.327 184 R C -1.018 175.337 176.300 0.091 0.000 1.137 184 R CA -0.577 55.449 56.100 -0.122 0.000 1.020 184 R CB 0.161 30.425 30.300 -0.059 0.000 1.110 184 R HN 0.320 nan 8.270 nan 0.000 0.499 185 Y N 2.075 122.373 120.300 -0.004 0.000 2.379 185 Y HA 0.094 4.640 4.550 -0.007 0.000 0.337 185 Y C 1.042 176.964 175.900 0.036 0.000 1.238 185 Y CA -0.752 57.413 58.100 0.108 0.000 1.405 185 Y CB 0.114 38.624 38.460 0.083 0.000 1.310 185 Y HN 0.348 nan 8.280 nan 0.000 0.569 186 F N 0.352 120.450 119.950 0.247 0.000 2.593 186 F HA 0.226 4.749 4.527 -0.007 0.000 0.172 186 F C 0.361 176.231 175.800 0.117 0.000 1.020 186 F CA -0.430 57.657 58.000 0.145 0.000 0.945 186 F CB 0.044 39.109 39.000 0.109 0.000 2.122 186 F HN 0.267 nan 8.300 nan 0.000 0.690 187 N N 1.193 120.036 118.700 0.238 0.000 2.707 187 N HA 0.290 5.026 4.740 -0.007 0.000 0.235 187 N C -2.814 172.841 175.510 0.242 0.000 1.028 187 N CA -1.559 51.581 53.050 0.150 0.000 0.906 187 N CB 0.662 39.094 38.487 -0.092 0.000 1.131 187 N HN -0.113 nan 8.380 nan 0.000 0.509 188 P HA 0.117 nan 4.420 nan 0.000 0.268 188 P C -0.081 177.370 177.300 0.251 0.000 1.204 188 P CA 0.058 63.252 63.100 0.156 0.000 0.768 188 P CB 1.151 32.851 31.700 0.000 0.000 0.842 189 T N 0.621 115.272 114.554 0.162 0.000 2.762 189 T HA 0.665 5.011 4.350 -0.007 0.000 0.301 189 T C -0.418 174.222 174.700 -0.100 0.000 1.299 189 T CA 0.503 62.677 62.100 0.123 0.000 1.005 189 T CB 0.950 69.875 68.868 0.094 0.000 1.377 189 T HN 0.728 nan 8.240 nan 0.000 0.504 190 G N 0.531 109.250 108.800 -0.134 0.000 2.660 190 G HA2 0.453 4.409 3.960 -0.007 0.000 0.215 190 G HA3 0.453 4.409 3.960 -0.007 0.000 0.215 190 G C -0.342 174.445 174.900 -0.187 0.000 1.345 190 G CA -0.169 44.732 45.100 -0.331 0.000 0.877 190 G HN 1.803 nan 8.290 nan 0.000 0.549 191 A N -1.753 120.981 122.820 -0.143 0.000 2.586 191 A HA 0.733 5.049 4.320 -0.007 0.000 0.290 191 A C -0.234 177.533 177.584 0.305 0.000 1.086 191 A CA 0.475 52.557 52.037 0.074 0.000 0.665 191 A CB 0.903 19.931 19.000 0.046 0.000 1.279 191 A HN 1.943 nan 8.150 nan 0.000 0.423 192 H N 0.778 120.091 119.070 0.406 0.000 2.972 192 H HA 0.199 4.752 4.556 -0.006 0.000 0.343 192 H C 1.441 176.883 175.328 0.190 0.000 1.054 192 H CA 0.830 57.044 56.048 0.278 0.000 1.412 192 H CB 1.190 31.029 29.762 0.128 0.000 1.385 192 H HN 0.801 nan 8.280 nan 0.000 0.600 193 A N 3.544 126.076 122.820 -0.481 0.000 2.125 193 A HA -0.186 4.130 4.320 -0.007 0.000 0.219 193 A C 2.436 179.989 177.584 -0.052 0.000 1.156 193 A CA 1.490 53.405 52.037 -0.204 0.000 0.671 193 A CB -0.629 18.241 19.000 -0.216 0.000 0.794 193 A HN 0.805 nan 8.150 nan 0.000 0.459 194 S N -1.634 114.113 115.700 0.078 0.000 2.423 194 S HA 0.240 4.706 4.470 -0.007 0.000 0.231 194 S C 1.695 176.411 174.600 0.193 0.000 1.014 194 S CA 1.347 59.682 58.200 0.226 0.000 0.965 194 S CB -0.624 62.816 63.200 0.400 0.000 0.785 194 S HN 1.919 nan 8.310 nan 0.000 0.495 195 G N -0.345 108.597 108.800 0.236 0.000 2.179 195 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.260 195 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.260 195 G C 0.820 175.932 174.900 0.353 0.000 0.977 195 G CA 0.178 45.432 45.100 0.255 0.000 0.641 195 G HN 0.614 nan 8.290 nan 0.000 0.533 196 C N 0.320 119.799 119.300 0.298 0.000 2.464 196 C HA 0.495 4.951 4.460 -0.007 0.000 0.278 196 C C 1.382 176.587 174.990 0.358 0.000 1.375 196 C CA 1.047 60.244 59.018 0.298 0.000 1.761 196 C CB -1.205 26.642 27.740 0.178 0.000 1.944 196 C HN 0.707 nan 8.230 nan 0.000 0.509 197 I N -2.097 118.521 120.570 0.080 0.000 2.934 197 I HA 0.898 5.064 4.170 -0.007 0.000 0.306 197 I C -0.074 175.405 176.117 -1.063 0.000 1.110 197 I CA -0.357 60.732 61.300 -0.351 0.000 1.019 197 I CB 1.835 39.726 38.000 -0.182 0.000 1.227 197 I HN 0.158 nan 8.210 nan 0.000 0.434 198 G N 2.067 109.809 108.800 -1.763 0.000 2.341 198 G HA2 0.227 4.183 3.960 -0.007 0.000 0.299 198 G HA3 0.227 4.183 3.960 -0.007 0.000 0.299 198 G C -1.968 172.315 174.900 -1.029 0.000 1.274 198 G CA -0.788 43.317 45.100 -1.659 0.000 0.853 198 G HN 0.881 nan 8.290 nan 0.000 0.493 199 E N -0.036 119.654 120.200 -0.851 0.000 2.324 199 E HA 0.360 4.706 4.350 -0.007 0.000 0.271 199 E C -1.098 175.434 176.600 -0.113 0.000 1.028 199 E CA -0.085 55.887 56.400 -0.714 0.000 0.890 199 E CB 0.837 29.888 29.700 -1.082 0.000 1.004 199 E HN 0.330 nan 8.360 nan 0.000 0.431 200 D N 6.158 126.535 120.400 -0.038 0.000 2.517 200 D HA 0.252 4.888 4.640 -0.007 0.000 0.301 200 D C -2.351 173.993 176.300 0.072 0.000 1.202 200 D CA -1.826 52.230 54.000 0.093 0.000 0.910 200 D CB 0.548 41.463 40.800 0.192 0.000 1.021 200 D HN 0.230 nan 8.370 nan 0.000 0.499 201 P HA 0.148 nan 4.420 nan 0.000 0.271 201 P C -0.797 176.525 177.300 0.036 0.000 1.218 201 P CA -0.196 62.920 63.100 0.027 0.000 0.780 201 P CB 0.687 32.391 31.700 0.007 0.000 0.901 202 Q N 1.330 121.160 119.800 0.050 0.000 2.331 202 Q HA 0.522 4.858 4.340 -0.007 0.000 0.257 202 Q C 0.865 176.887 176.000 0.035 0.000 0.957 202 Q CA -0.394 55.440 55.803 0.052 0.000 0.923 202 Q CB 1.112 29.888 28.738 0.063 0.000 1.212 202 Q HN 0.813 nan 8.270 nan 0.000 0.443 203 G N 2.481 111.295 108.800 0.023 0.000 2.553 203 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.242 203 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.242 203 G C -0.303 174.607 174.900 0.018 0.000 1.277 203 G CA -0.800 44.313 45.100 0.020 0.000 0.910 203 G HN 0.633 nan 8.290 nan 0.000 0.576 204 I N 3.368 123.965 120.570 0.046 0.000 2.505 204 I HA 0.235 4.401 4.170 -0.007 0.000 0.287 204 I C -1.608 174.586 176.117 0.129 0.000 1.104 204 I CA -1.352 59.997 61.300 0.082 0.000 1.387 204 I CB 0.808 38.894 38.000 0.143 0.000 1.404 204 I HN 0.210 nan 8.210 nan 0.000 0.528 205 P HA 0.042 nan 4.420 nan 0.000 0.265 205 P C -0.417 177.025 177.300 0.237 0.000 1.193 205 P CA 0.184 63.380 63.100 0.160 0.000 0.765 205 P CB 0.466 32.250 31.700 0.139 0.000 0.823 206 N N 0.808 119.606 118.700 0.163 0.000 2.405 206 N HA -0.046 4.690 4.740 -0.007 0.000 0.175 206 N C 0.494 176.104 175.510 0.167 0.000 1.051 206 N CA 0.141 53.290 53.050 0.165 0.000 0.899 206 N CB -0.193 38.360 38.487 0.110 0.000 1.000 206 N HN 0.508 nan 8.380 nan 0.000 0.451 207 N N 0.948 119.729 118.700 0.136 0.000 2.489 207 N HA 0.073 4.809 4.740 -0.007 0.000 0.284 207 N C 0.746 176.318 175.510 0.104 0.000 1.158 207 N CA -0.558 52.563 53.050 0.118 0.000 0.965 207 N CB 1.579 40.130 38.487 0.106 0.000 1.195 207 N HN -0.114 nan 8.380 nan 0.000 0.506 208 L N 0.704 121.971 121.223 0.073 0.000 1.956 208 L HA -0.163 4.173 4.340 -0.007 0.000 0.216 208 L C 2.148 179.034 176.870 0.027 0.000 1.073 208 L CA 1.916 56.763 54.840 0.011 0.000 0.762 208 L CB -0.615 41.449 42.059 0.008 0.000 0.889 208 L HN 0.528 nan 8.230 nan 0.000 0.433 209 M N -0.372 119.233 119.600 0.008 0.000 2.073 209 M HA -0.141 4.335 4.480 -0.007 0.000 0.258 209 M C 0.104 176.416 176.300 0.020 0.000 1.070 209 M CA 2.054 57.338 55.300 -0.025 0.000 1.103 209 M CB -2.833 29.725 32.600 -0.069 0.000 1.321 209 M HN 0.212 nan 8.290 nan 0.000 0.405 210 P HA -0.157 nan 4.420 nan 0.000 0.218 210 P C 1.667 178.988 177.300 0.034 0.000 1.149 210 P CA 1.284 64.397 63.100 0.022 0.000 0.817 210 P CB -0.367 31.335 31.700 0.002 0.000 0.785 211 Y N 0.364 120.649 120.300 -0.024 0.000 2.163 211 Y HA -0.182 4.364 4.550 -0.007 0.000 0.288 211 Y C 2.286 178.170 175.900 -0.026 0.000 1.136 211 Y CA 1.262 59.349 58.100 -0.022 0.000 1.147 211 Y CB -0.980 37.462 38.460 -0.031 0.000 0.987 211 Y HN -0.304 nan 8.280 nan 0.000 0.509 212 V N -0.066 119.955 119.914 0.178 0.000 2.287 212 V HA -0.351 3.765 4.120 -0.007 0.000 0.248 212 V C 2.537 178.663 176.094 0.054 0.000 1.053 212 V CA 2.250 64.604 62.300 0.090 0.000 1.027 212 V CB -1.294 30.529 31.823 -0.000 0.000 0.646 212 V HN 0.621 nan 8.190 nan 0.000 0.447 213 S N -0.408 115.325 115.700 0.056 0.000 2.399 213 S HA -0.289 4.177 4.470 -0.007 0.000 0.231 213 S C 1.891 176.537 174.600 0.077 0.000 1.022 213 S CA 1.570 59.839 58.200 0.114 0.000 0.983 213 S CB -0.504 62.778 63.200 0.136 0.000 0.803 213 S HN 0.692 nan 8.310 nan 0.000 0.480 214 Q N 0.366 120.145 119.800 -0.035 0.000 2.224 214 Q HA 0.012 4.348 4.340 -0.007 0.000 0.203 214 Q C 2.260 178.210 176.000 -0.083 0.000 0.970 214 Q CA 1.337 57.071 55.803 -0.116 0.000 0.865 214 Q CB -0.307 28.278 28.738 -0.255 0.000 0.922 214 Q HN 0.519 nan 8.270 nan 0.000 0.445 215 V N 0.525 120.414 119.914 -0.041 0.000 2.323 215 V HA -0.211 3.905 4.120 -0.007 0.000 0.244 215 V C 2.227 178.338 176.094 0.029 0.000 1.041 215 V CA 1.707 64.010 62.300 0.004 0.000 1.025 215 V CB -0.815 31.050 31.823 0.070 0.000 0.656 215 V HN 0.365 nan 8.190 nan 0.000 0.451 216 A N -0.264 122.584 122.820 0.047 0.000 1.940 216 A HA -0.229 4.087 4.320 -0.007 0.000 0.219 216 A C 2.114 179.824 177.584 0.209 0.000 1.176 216 A CA 2.172 54.231 52.037 0.037 0.000 0.631 216 A CB -0.571 18.379 19.000 -0.083 0.000 0.814 216 A HN 0.489 nan 8.150 nan 0.000 0.446 217 I N -1.516 119.213 120.570 0.264 0.000 3.111 217 I HA 0.170 4.336 4.170 -0.007 0.000 0.272 217 I C 1.472 177.625 176.117 0.062 0.000 1.268 217 I CA 1.332 62.748 61.300 0.192 0.000 1.467 217 I CB 0.109 38.106 38.000 -0.006 0.000 1.087 217 I HN 0.509 nan 8.210 nan 0.000 0.467 218 G N 0.437 109.256 108.800 0.032 0.000 2.163 218 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.213 218 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.213 218 G C 1.310 176.190 174.900 -0.033 0.000 0.991 218 G CA 0.359 45.459 45.100 -0.001 0.000 0.653 218 G HN 0.400 nan 8.290 nan 0.000 0.518 219 R N 0.197 120.660 120.500 -0.061 0.000 2.119 219 R HA 0.145 4.481 4.340 -0.007 0.000 0.222 219 R C 1.073 177.318 176.300 -0.092 0.000 1.088 219 R CA 0.826 56.873 56.100 -0.088 0.000 0.984 219 R CB 0.012 30.235 30.300 -0.128 0.000 0.884 219 R HN 0.409 nan 8.270 nan 0.000 0.447 220 R N 0.132 120.573 120.500 -0.098 0.000 2.740 220 R HA 0.116 4.452 4.340 -0.007 0.000 0.282 220 R C 0.358 176.654 176.300 -0.006 0.000 0.969 220 R CA -0.373 55.678 56.100 -0.081 0.000 0.918 220 R CB 1.586 31.753 30.300 -0.222 0.000 1.175 220 R HN 0.267 nan 8.270 nan 0.000 0.464 221 E N 1.158 121.377 120.200 0.031 0.000 2.051 221 E HA 0.067 4.413 4.350 -0.007 0.000 0.189 221 E C 0.116 176.754 176.600 0.064 0.000 0.979 221 E CA 0.541 56.964 56.400 0.039 0.000 0.803 221 E CB 0.236 29.956 29.700 0.033 0.000 0.761 221 E HN 0.494 nan 8.360 nan 0.000 0.451 222 A N 0.758 123.649 122.820 0.118 0.000 2.572 222 A HA 0.505 4.821 4.320 -0.007 0.000 0.295 222 A C -1.410 176.315 177.584 0.235 0.000 1.072 222 A CA -0.881 51.239 52.037 0.138 0.000 0.691 222 A CB 1.472 20.521 19.000 0.083 0.000 1.291 222 A HN 0.202 nan 8.150 nan 0.000 0.404 223 L N 0.946 122.294 121.223 0.209 0.000 2.349 223 L HA 0.440 4.776 4.340 -0.007 0.000 0.275 223 L C -0.290 176.577 176.870 -0.004 0.000 1.115 223 L CA 0.154 55.060 54.840 0.109 0.000 0.820 223 L CB 0.379 42.477 42.059 0.066 0.000 1.135 223 L HN 0.660 nan 8.230 nan 0.000 0.445 224 N N 3.563 122.117 118.700 -0.244 0.000 2.426 224 N HA 0.366 5.102 4.740 -0.007 0.000 0.257 224 N C -1.205 174.121 175.510 -0.307 0.000 1.002 224 N CA -0.616 52.351 53.050 -0.137 0.000 0.942 224 N CB 1.497 39.967 38.487 -0.028 0.000 1.112 224 N HN 0.401 nan 8.380 nan 0.000 0.499 225 V N 3.898 123.744 119.914 -0.112 0.000 2.385 225 V HA 0.162 4.278 4.120 -0.007 0.000 0.269 225 V C -0.074 176.032 176.094 0.020 0.000 1.043 225 V CA -0.425 61.761 62.300 -0.189 0.000 0.906 225 V CB -0.139 31.605 31.823 -0.131 0.000 0.995 225 V HN 0.653 nan 8.190 nan 0.000 0.467 226 F N 4.502 124.462 119.950 0.016 0.000 2.679 226 F HA 0.486 5.009 4.527 -0.007 0.000 0.351 226 F C 1.292 177.176 175.800 0.140 0.000 1.279 226 F CA 0.130 58.166 58.000 0.060 0.000 1.227 226 F CB -0.029 39.007 39.000 0.060 0.000 1.623 226 F HN 0.765 nan 8.300 nan 0.000 0.666 227 G N 2.802 111.759 108.800 0.263 0.000 2.777 227 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.686 227 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.686 227 G C -0.343 174.653 174.900 0.161 0.000 1.177 227 G CA -0.459 44.731 45.100 0.149 0.000 0.775 227 G HN 0.780 nan 8.290 nan 0.000 0.613 228 N N -0.130 118.608 118.700 0.063 0.000 2.307 228 N HA 0.166 4.902 4.740 -0.007 0.000 0.248 228 N C 0.347 175.878 175.510 0.035 0.000 1.322 228 N CA 0.616 53.718 53.050 0.086 0.000 0.861 228 N CB 0.676 39.211 38.487 0.081 0.000 1.303 228 N HN 0.633 nan 8.380 nan 0.000 0.498 229 D N -0.808 119.546 120.400 -0.076 0.000 2.559 229 D HA 0.112 4.748 4.640 -0.007 0.000 0.234 229 D C -0.450 175.758 176.300 -0.155 0.000 1.226 229 D CA -0.517 53.419 54.000 -0.107 0.000 0.830 229 D CB -0.601 40.116 40.800 -0.137 0.000 1.028 229 D HN 0.109 nan 8.370 nan 0.000 0.492 230 Y N 0.694 121.016 120.300 0.036 0.000 2.298 230 Y HA 0.253 4.800 4.550 -0.007 0.000 0.329 230 Y C 0.934 176.854 175.900 0.034 0.000 1.293 230 Y CA -0.746 57.376 58.100 0.036 0.000 1.388 230 Y CB 0.690 39.175 38.460 0.042 0.000 1.309 230 Y HN -0.167 nan 8.280 nan 0.000 0.544 231 D N 1.252 121.789 120.400 0.227 0.000 2.608 231 D HA 0.135 4.771 4.640 -0.007 0.000 0.224 231 D C -0.688 175.688 176.300 0.127 0.000 1.123 231 D CA -0.040 54.041 54.000 0.135 0.000 1.030 231 D CB -0.533 40.327 40.800 0.101 0.000 1.093 231 D HN 0.576 nan 8.370 nan 0.000 0.497 232 T N -1.338 113.291 114.554 0.125 0.000 2.883 232 T HA 0.298 4.644 4.350 -0.007 0.000 0.296 232 T C 1.072 175.819 174.700 0.078 0.000 1.117 232 T CA -0.816 61.343 62.100 0.099 0.000 1.006 232 T CB 1.616 70.547 68.868 0.104 0.000 1.191 232 T HN 0.059 nan 8.240 nan 0.000 0.508 233 E N 0.908 121.143 120.200 0.059 0.000 2.086 233 E HA -0.262 4.084 4.350 -0.007 0.000 0.200 233 E C 1.183 177.812 176.600 0.048 0.000 1.012 233 E CA 2.628 59.055 56.400 0.045 0.000 0.812 233 E CB -0.222 29.497 29.700 0.031 0.000 0.743 233 E HN 0.820 nan 8.360 nan 0.000 0.453 234 D N -2.213 118.219 120.400 0.054 0.000 2.363 234 D HA 0.160 4.796 4.640 -0.007 0.000 0.214 234 D C 1.240 177.581 176.300 0.068 0.000 1.093 234 D CA 0.592 54.624 54.000 0.053 0.000 0.837 234 D CB 0.482 41.306 40.800 0.041 0.000 0.948 234 D HN 0.376 nan 8.370 nan 0.000 0.507 235 G N 0.118 108.973 108.800 0.092 0.000 2.199 235 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.254 235 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.254 235 G C 0.541 175.561 174.900 0.201 0.000 0.982 235 G CA 0.650 45.826 45.100 0.126 0.000 0.632 235 G HN 0.862 nan 8.290 nan 0.000 0.529 236 T N -0.785 113.857 114.554 0.146 0.000 2.934 236 T HA 0.670 5.016 4.350 -0.007 0.000 0.283 236 T C 1.005 175.763 174.700 0.097 0.000 1.005 236 T CA 0.417 62.604 62.100 0.146 0.000 1.041 236 T CB 1.827 70.718 68.868 0.039 0.000 1.042 236 T HN 1.551 nan 8.240 nan 0.000 0.505 237 G N 0.478 109.291 108.800 0.021 0.000 2.414 237 G HA2 0.454 4.410 3.960 -0.007 0.000 0.236 237 G HA3 0.454 4.410 3.960 -0.007 0.000 0.236 237 G C -0.611 174.290 174.900 0.001 0.000 1.293 237 G CA -0.513 44.521 45.100 -0.110 0.000 0.869 237 G HN 0.816 nan 8.290 nan 0.000 0.556 238 V N 4.110 124.023 119.914 -0.002 0.000 2.495 238 V HA 0.665 4.781 4.120 -0.007 0.000 0.298 238 V C -0.106 176.015 176.094 0.045 0.000 1.031 238 V CA -0.793 61.546 62.300 0.064 0.000 0.871 238 V CB 1.586 33.456 31.823 0.078 0.000 0.988 238 V HN 0.796 nan 8.190 nan 0.000 0.432 239 R N 1.842 122.352 120.500 0.016 0.000 2.774 239 R HA 0.396 4.732 4.340 -0.007 0.000 0.272 239 R C -1.318 174.847 176.300 -0.225 0.000 1.000 239 R CA -0.876 55.120 56.100 -0.173 0.000 0.906 239 R CB 1.916 31.886 30.300 -0.550 0.000 1.227 239 R HN 0.697 nan 8.270 nan 0.000 0.468 240 D N 1.866 122.200 120.400 -0.109 0.000 2.441 240 D HA 0.147 4.783 4.640 -0.007 0.000 0.221 240 D C -0.754 175.511 176.300 -0.059 0.000 1.156 240 D CA -0.207 53.783 54.000 -0.017 0.000 0.896 240 D CB 0.006 40.833 40.800 0.046 0.000 1.028 240 D HN 0.214 nan 8.370 nan 0.000 0.509 241 Y N 2.928 123.361 120.300 0.222 0.000 2.335 241 Y HA 0.299 4.845 4.550 -0.007 0.000 0.331 241 Y C 0.735 176.743 175.900 0.181 0.000 1.094 241 Y CA -0.430 57.786 58.100 0.193 0.000 1.253 241 Y CB 0.946 39.504 38.460 0.162 0.000 1.203 241 Y HN 0.300 nan 8.280 nan 0.000 0.508 242 I N 3.235 123.983 120.570 0.297 0.000 2.545 242 I HA 0.280 4.446 4.170 -0.007 0.000 0.292 242 I C -0.606 175.636 176.117 0.209 0.000 1.040 242 I CA -0.963 60.487 61.300 0.250 0.000 1.068 242 I CB 1.083 39.242 38.000 0.265 0.000 1.251 242 I HN 0.607 nan 8.210 nan 0.000 0.424 243 H N 6.476 125.616 119.070 0.117 0.000 3.070 243 H HA -0.003 4.549 4.556 -0.007 0.000 0.313 243 H C 0.888 176.217 175.328 0.001 0.000 0.997 243 H CA 0.969 57.052 56.048 0.058 0.000 1.438 243 H CB 1.761 31.549 29.762 0.043 0.000 1.455 243 H HN 0.686 nan 8.280 nan 0.000 0.575 244 V N 6.048 125.939 119.914 -0.039 0.000 2.453 244 V HA -0.239 3.877 4.120 -0.007 0.000 0.252 244 V C 2.037 178.112 176.094 -0.033 0.000 1.068 244 V CA 1.923 64.084 62.300 -0.232 0.000 1.070 244 V CB -0.287 31.070 31.823 -0.778 0.000 0.664 244 V HN 0.640 nan 8.190 nan 0.000 0.461 245 V N 0.016 120.119 119.914 0.315 0.000 2.427 245 V HA -0.181 3.935 4.120 -0.007 0.000 0.248 245 V C 2.352 178.539 176.094 0.155 0.000 1.051 245 V CA 2.285 64.691 62.300 0.178 0.000 1.048 245 V CB -0.711 31.149 31.823 0.062 0.000 0.666 245 V HN 0.577 nan 8.190 nan 0.000 0.456 246 D N -0.202 120.311 120.400 0.188 0.000 2.117 246 D HA -0.135 4.501 4.640 -0.007 0.000 0.198 246 D C 2.024 178.614 176.300 0.485 0.000 0.982 246 D CA 1.099 55.278 54.000 0.298 0.000 0.828 246 D CB -0.152 40.791 40.800 0.240 0.000 0.967 246 D HN 0.327 nan 8.370 nan 0.000 0.464 247 L N 0.881 122.286 121.223 0.303 0.000 2.012 247 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 247 L C 2.244 179.220 176.870 0.177 0.000 1.073 247 L CA 1.874 56.804 54.840 0.152 0.000 0.748 247 L CB -0.443 41.584 42.059 -0.054 0.000 0.891 247 L HN -0.038 nan 8.230 nan 0.000 0.431 248 A N -0.655 122.236 122.820 0.117 0.000 1.883 248 A HA -0.268 4.048 4.320 -0.007 0.000 0.217 248 A C 2.314 180.025 177.584 0.212 0.000 1.186 248 A CA 2.112 54.214 52.037 0.108 0.000 0.624 248 A CB -0.549 18.477 19.000 0.043 0.000 0.822 248 A HN 0.484 nan 8.150 nan 0.000 0.444 249 K N -0.801 119.736 120.400 0.229 0.000 2.147 249 K HA -0.086 4.230 4.320 -0.007 0.000 0.205 249 K C 1.977 178.688 176.600 0.184 0.000 1.049 249 K CA 0.888 57.323 56.287 0.246 0.000 0.936 249 K CB -0.402 32.279 32.500 0.301 0.000 0.722 249 K HN 0.492 nan 8.250 nan 0.000 0.446 250 G N 0.274 109.065 108.800 -0.016 0.000 2.470 250 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.220 250 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.220 250 G C 0.878 175.527 174.900 -0.419 0.000 1.121 250 G CA 0.854 45.498 45.100 -0.761 0.000 0.766 250 G HN 0.346 nan 8.290 nan 0.000 0.553 251 H N -0.246 118.729 119.070 -0.158 0.000 2.428 251 H HA 0.093 4.645 4.556 -0.007 0.000 0.296 251 H C 2.333 177.602 175.328 -0.099 0.000 1.062 251 H CA 0.693 56.686 56.048 -0.093 0.000 1.350 251 H CB 0.063 29.823 29.762 -0.003 0.000 1.403 251 H HN 0.313 nan 8.280 nan 0.000 0.533 252 I N 0.500 121.092 120.570 0.037 0.000 2.315 252 I HA -0.145 4.021 4.170 -0.007 0.000 0.248 252 I C 2.451 178.585 176.117 0.029 0.000 1.117 252 I CA 1.107 62.405 61.300 -0.003 0.000 1.404 252 I CB -0.725 37.323 38.000 0.080 0.000 1.071 252 I HN 0.266 nan 8.210 nan 0.000 0.419 253 A N 0.305 123.134 122.820 0.015 0.000 1.930 253 A HA -0.084 4.232 4.320 -0.007 0.000 0.217 253 A C 2.534 180.099 177.584 -0.032 0.000 1.175 253 A CA 1.720 53.763 52.037 0.011 0.000 0.627 253 A CB -1.004 17.999 19.000 0.005 0.000 0.815 253 A HN 0.378 nan 8.150 nan 0.000 0.443 254 A N -0.128 122.639 122.820 -0.087 0.000 1.902 254 A HA -0.049 4.267 4.320 -0.007 0.000 0.217 254 A C 2.158 179.745 177.584 0.005 0.000 1.181 254 A CA 1.470 53.476 52.037 -0.051 0.000 0.623 254 A CB -0.612 18.327 19.000 -0.101 0.000 0.818 254 A HN 0.473 nan 8.150 nan 0.000 0.443 255 L N -1.152 120.065 121.223 -0.010 0.000 2.046 255 L HA -0.208 4.128 4.340 -0.007 0.000 0.208 255 L C 2.882 179.804 176.870 0.087 0.000 1.077 255 L CA 1.511 56.361 54.840 0.017 0.000 0.747 255 L CB -0.503 41.506 42.059 -0.083 0.000 0.896 255 L HN 0.376 nan 8.230 nan 0.000 0.432 256 R N -0.017 120.543 120.500 0.100 0.000 2.096 256 R HA -0.204 4.132 4.340 -0.007 0.000 0.235 256 R C 2.324 178.674 176.300 0.085 0.000 1.127 256 R CA 1.274 57.441 56.100 0.111 0.000 0.968 256 R CB -0.205 30.158 30.300 0.104 0.000 0.861 256 R HN 0.081 nan 8.270 nan 0.000 0.440 257 K N 1.241 121.683 120.400 0.070 0.000 2.057 257 K HA -0.089 4.227 4.320 -0.007 0.000 0.207 257 K C 1.869 178.524 176.600 0.091 0.000 1.049 257 K CA 1.268 57.604 56.287 0.082 0.000 0.931 257 K CB -0.336 32.222 32.500 0.097 0.000 0.714 257 K HN 0.096 nan 8.250 nan 0.000 0.440 258 L N 0.397 121.672 121.223 0.087 0.000 2.042 258 L HA -0.194 4.142 4.340 -0.007 0.000 0.210 258 L C 2.171 179.086 176.870 0.074 0.000 1.076 258 L CA 1.526 56.416 54.840 0.084 0.000 0.749 258 L CB -0.362 41.745 42.059 0.079 0.000 0.893 258 L HN 0.143 nan 8.230 nan 0.000 0.432 259 K N 0.066 120.513 120.400 0.078 0.000 2.360 259 K HA -0.167 4.149 4.320 -0.007 0.000 0.201 259 K C 1.438 178.075 176.600 0.060 0.000 1.046 259 K CA 0.967 57.296 56.287 0.071 0.000 0.940 259 K CB -0.037 32.511 32.500 0.081 0.000 0.748 259 K HN 0.421 nan 8.250 nan 0.000 0.465 260 E N 0.560 120.799 120.200 0.065 0.000 2.489 260 E HA -0.023 4.323 4.350 -0.007 0.000 0.193 260 E C -0.496 176.138 176.600 0.056 0.000 1.057 260 E CA -0.074 56.362 56.400 0.059 0.000 0.866 260 E CB 0.387 30.127 29.700 0.066 0.000 0.916 260 E HN 0.109 nan 8.360 nan 0.000 0.500 261 Q N -0.628 119.206 119.800 0.056 0.000 2.460 261 Q HA -0.207 4.129 4.340 -0.007 0.000 0.311 261 Q C 0.983 177.020 176.000 0.062 0.000 1.396 261 Q CA 0.929 56.763 55.803 0.052 0.000 0.838 261 Q CB -2.931 25.831 28.738 0.040 0.000 1.140 261 Q HN 0.637 nan 8.270 nan 0.000 0.415 262 C N -2.892 116.453 119.300 0.075 0.000 2.500 262 C HA 0.456 4.912 4.460 -0.007 0.000 0.273 262 C C 1.615 176.651 174.990 0.076 0.000 1.428 262 C CA 0.483 59.551 59.018 0.083 0.000 1.766 262 C CB -0.986 26.820 27.740 0.110 0.000 1.817 262 C HN 1.117 nan 8.230 nan 0.000 0.543 263 G N -0.275 108.574 108.800 0.081 0.000 2.539 263 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.256 263 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.256 263 G C -0.134 174.810 174.900 0.073 0.000 1.233 263 G CA 0.049 45.197 45.100 0.081 0.000 0.936 263 G HN 1.269 nan 8.290 nan 0.000 0.571 264 C N 2.758 122.080 119.300 0.038 0.000 2.347 264 C HA 0.825 5.281 4.460 -0.007 0.000 0.353 264 C C 0.333 175.300 174.990 -0.038 0.000 1.273 264 C CA -0.536 58.483 59.018 0.001 0.000 1.861 264 C CB -0.602 27.119 27.740 -0.033 0.000 2.420 264 C HN 0.714 nan 8.230 nan 0.000 0.542 265 R N 5.656 126.110 120.500 -0.077 0.000 2.744 265 R HA 0.661 4.997 4.340 -0.007 0.000 0.279 265 R C -1.287 174.782 176.300 -0.385 0.000 0.977 265 R CA -0.591 55.366 56.100 -0.239 0.000 0.906 265 R CB 1.610 31.815 30.300 -0.159 0.000 1.197 265 R HN 0.733 nan 8.270 nan 0.000 0.463 266 I N 2.788 122.996 120.570 -0.604 0.000 2.466 266 I HA 0.431 4.597 4.170 -0.007 0.000 0.289 266 I C -1.143 174.619 176.117 -0.592 0.000 1.026 266 I CA -0.809 60.235 61.300 -0.427 0.000 1.078 266 I CB 1.565 39.453 38.000 -0.187 0.000 1.249 266 I HN 0.448 nan 8.210 nan 0.000 0.429 267 Y N 3.724 124.051 120.300 0.045 0.000 2.457 267 Y HA 0.384 4.930 4.550 -0.007 0.000 0.343 267 Y C 0.040 176.006 175.900 0.110 0.000 0.994 267 Y CA -1.130 57.014 58.100 0.074 0.000 1.031 267 Y CB 1.616 40.092 38.460 0.026 0.000 1.246 267 Y HN 0.444 nan 8.280 nan 0.000 0.449 268 N N 2.708 121.633 118.700 0.376 0.000 2.530 268 N HA 0.363 5.099 4.740 -0.007 0.000 0.273 268 N C -1.125 174.597 175.510 0.353 0.000 1.173 268 N CA -0.091 53.223 53.050 0.440 0.000 0.967 268 N CB 1.006 39.759 38.487 0.444 0.000 1.109 268 N HN 0.575 nan 8.380 nan 0.000 0.453 269 L N 1.736 123.201 121.223 0.403 0.000 2.366 269 L HA 0.574 4.910 4.340 -0.007 0.000 0.266 269 L C 0.607 177.751 176.870 0.456 0.000 1.010 269 L CA -0.548 54.460 54.840 0.280 0.000 0.879 269 L CB 1.124 43.195 42.059 0.020 0.000 1.228 269 L HN 0.535 nan 8.230 nan 0.000 0.439 270 G N -0.143 108.863 108.800 0.344 0.000 2.687 270 G HA2 0.408 4.364 3.960 -0.007 0.000 0.291 270 G HA3 0.408 4.364 3.960 -0.007 0.000 0.291 270 G C 0.398 175.350 174.900 0.086 0.000 1.420 270 G CA 0.275 45.433 45.100 0.096 0.000 0.796 270 G HN 0.352 nan 8.290 nan 0.000 0.485 271 T N -3.803 110.756 114.554 0.008 0.000 3.037 271 T HA 0.388 4.734 4.350 -0.007 0.000 0.252 271 T C 1.846 176.508 174.700 -0.063 0.000 1.073 271 T CA 1.237 63.329 62.100 -0.013 0.000 1.091 271 T CB 0.256 69.144 68.868 0.033 0.000 0.935 271 T HN 2.431 nan 8.240 nan 0.000 0.488 272 G N 0.683 109.424 108.800 -0.099 0.000 2.175 272 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.244 272 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.244 272 G C 0.169 174.992 174.900 -0.128 0.000 0.982 272 G CA 0.149 45.203 45.100 -0.077 0.000 0.641 272 G HN 0.763 nan 8.290 nan 0.000 0.527 273 T N 0.918 115.369 114.554 -0.172 0.000 2.792 273 T HA 0.632 4.978 4.350 -0.007 0.000 0.280 273 T C 0.478 174.935 174.700 -0.405 0.000 0.990 273 T CA 0.267 62.161 62.100 -0.344 0.000 0.960 273 T CB 1.796 70.483 68.868 -0.302 0.000 0.939 273 T HN 1.022 nan 8.240 nan 0.000 0.439 274 G N 1.945 110.370 108.800 -0.625 0.000 2.367 274 G HA2 0.608 4.564 3.960 -0.007 0.000 0.314 274 G HA3 0.608 4.564 3.960 -0.007 0.000 0.314 274 G C -1.605 172.986 174.900 -0.516 0.000 1.130 274 G CA -0.323 44.522 45.100 -0.426 0.000 0.864 274 G HN 0.575 nan 8.290 nan 0.000 0.486 275 Y N 0.368 120.711 120.300 0.073 0.000 2.477 275 Y HA 0.495 5.041 4.550 -0.007 0.000 0.347 275 Y C 0.763 176.755 175.900 0.154 0.000 0.981 275 Y CA -0.930 57.239 58.100 0.114 0.000 1.033 275 Y CB 2.338 40.903 38.460 0.175 0.000 1.245 275 Y HN 0.741 nan 8.280 nan 0.000 0.455 276 S N 0.103 115.948 115.700 0.240 0.000 2.655 276 S HA 0.288 4.754 4.470 -0.007 0.000 0.265 276 S C 0.913 175.579 174.600 0.110 0.000 1.240 276 S CA -0.544 57.743 58.200 0.146 0.000 0.986 276 S CB 0.930 64.176 63.200 0.077 0.000 0.985 276 S HN 0.450 nan 8.310 nan 0.000 0.562 277 V N 1.334 121.270 119.914 0.036 0.000 2.255 277 V HA -0.185 3.931 4.120 -0.007 0.000 0.247 277 V C 2.446 178.454 176.094 -0.144 0.000 1.051 277 V CA 2.122 64.385 62.300 -0.062 0.000 1.018 277 V CB -1.246 30.509 31.823 -0.112 0.000 0.641 277 V HN 0.792 nan 8.190 nan 0.000 0.445 278 L N -0.580 120.552 121.223 -0.152 0.000 2.083 278 L HA -0.253 4.083 4.340 -0.007 0.000 0.209 278 L C 2.664 179.474 176.870 -0.100 0.000 1.083 278 L CA 1.682 56.414 54.840 -0.180 0.000 0.752 278 L CB -0.780 41.200 42.059 -0.131 0.000 0.899 278 L HN 0.396 nan 8.230 nan 0.000 0.433 279 Q N -0.753 119.024 119.800 -0.037 0.000 2.124 279 Q HA -0.177 4.159 4.340 -0.007 0.000 0.202 279 Q C 2.341 178.268 176.000 -0.122 0.000 0.977 279 Q CA 1.188 56.976 55.803 -0.025 0.000 0.850 279 Q CB -0.077 28.726 28.738 0.108 0.000 0.901 279 Q HN 0.437 nan 8.270 nan 0.000 0.429 280 M N -0.148 119.364 119.600 -0.147 0.000 2.175 280 M HA -0.112 4.364 4.480 -0.007 0.000 0.264 280 M C 2.274 178.450 176.300 -0.207 0.000 1.063 280 M CA 1.048 56.198 55.300 -0.250 0.000 1.119 280 M CB -0.834 31.560 32.600 -0.345 0.000 1.377 280 M HN 0.072 nan 8.290 nan 0.000 0.415 281 V N 0.493 120.303 119.914 -0.173 0.000 2.287 281 V HA -0.300 3.816 4.120 -0.007 0.000 0.248 281 V C 2.529 178.554 176.094 -0.116 0.000 1.053 281 V CA 2.154 64.372 62.300 -0.137 0.000 1.027 281 V CB -0.946 30.794 31.823 -0.138 0.000 0.646 281 V HN 0.552 nan 8.190 nan 0.000 0.447 282 Q N 0.071 119.808 119.800 -0.105 0.000 2.096 282 Q HA -0.224 4.112 4.340 -0.007 0.000 0.204 282 Q C 2.200 178.125 176.000 -0.124 0.000 0.982 282 Q CA 2.102 57.851 55.803 -0.090 0.000 0.850 282 Q CB -0.315 28.384 28.738 -0.064 0.000 0.901 282 Q HN 0.622 nan 8.270 nan 0.000 0.422 283 A N 0.444 123.167 122.820 -0.161 0.000 1.972 283 A HA -0.150 4.166 4.320 -0.007 0.000 0.219 283 A C 2.006 179.482 177.584 -0.180 0.000 1.169 283 A CA 1.364 53.292 52.037 -0.182 0.000 0.635 283 A CB -0.364 18.486 19.000 -0.250 0.000 0.810 283 A HN 0.426 nan 8.150 nan 0.000 0.446 284 M N -0.513 118.977 119.600 -0.184 0.000 2.254 284 M HA -0.050 4.426 4.480 -0.007 0.000 0.265 284 M C 1.823 177.960 176.300 -0.272 0.000 1.066 284 M CA 1.107 56.283 55.300 -0.206 0.000 1.123 284 M CB -1.201 31.300 32.600 -0.165 0.000 1.388 284 M HN 0.533 nan 8.290 nan 0.000 0.425 285 E N 0.127 120.201 120.200 -0.209 0.000 2.047 285 E HA -0.210 4.136 4.350 -0.007 0.000 0.191 285 E C 2.048 178.513 176.600 -0.225 0.000 0.987 285 E CA 1.068 57.343 56.400 -0.209 0.000 0.799 285 E CB -0.087 29.537 29.700 -0.128 0.000 0.752 285 E HN 0.426 nan 8.360 nan 0.000 0.449 286 K N 0.779 121.071 120.400 -0.180 0.000 2.057 286 K HA -0.143 4.173 4.320 -0.007 0.000 0.207 286 K C 2.083 178.568 176.600 -0.193 0.000 1.049 286 K CA 1.241 57.434 56.287 -0.157 0.000 0.931 286 K CB -0.072 32.356 32.500 -0.119 0.000 0.714 286 K HN 0.068 nan 8.250 nan 0.000 0.440 287 A N 0.662 123.341 122.820 -0.236 0.000 1.929 287 A HA -0.113 4.203 4.320 -0.007 0.000 0.216 287 A C 2.070 179.355 177.584 -0.498 0.000 1.176 287 A CA 1.892 53.782 52.037 -0.246 0.000 0.628 287 A CB -0.536 18.366 19.000 -0.164 0.000 0.816 287 A HN 0.540 nan 8.150 nan 0.000 0.444 288 S N -1.967 113.222 115.700 -0.851 0.000 2.470 288 S HA 0.343 4.809 4.470 -0.007 0.000 0.225 288 S C 1.519 175.695 174.600 -0.707 0.000 1.006 288 S CA 1.166 58.432 58.200 -1.557 0.000 0.934 288 S CB -0.356 61.633 63.200 -2.019 0.000 0.778 288 S HN 1.927 nan 8.310 nan 0.000 0.517 289 G N 1.129 109.686 108.800 -0.405 0.000 2.143 289 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.248 289 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.248 289 G C -0.167 174.624 174.900 -0.182 0.000 0.991 289 G CA 0.400 45.375 45.100 -0.209 0.000 0.689 289 G HN 0.534 nan 8.290 nan 0.000 0.522 290 K N -0.042 120.207 120.400 -0.251 0.000 2.385 290 K HA 0.501 4.817 4.320 -0.007 0.000 0.248 290 K C 0.181 176.694 176.600 -0.145 0.000 0.955 290 K CA -0.867 55.316 56.287 -0.173 0.000 0.816 290 K CB 1.615 34.003 32.500 -0.188 0.000 1.250 290 K HN 0.193 nan 8.250 nan 0.000 0.434 291 K N 1.633 121.980 120.400 -0.089 0.000 2.270 291 K HA 0.368 4.684 4.320 -0.007 0.000 0.276 291 K C -0.040 176.529 176.600 -0.051 0.000 1.023 291 K CA -0.233 56.016 56.287 -0.064 0.000 0.955 291 K CB 0.570 33.044 32.500 -0.044 0.000 0.975 291 K HN 0.440 nan 8.250 nan 0.000 0.471 292 I N 5.703 126.257 120.570 -0.027 0.000 2.428 292 I HA 0.197 4.363 4.170 -0.007 0.000 0.279 292 I C -2.138 174.023 176.117 0.073 0.000 1.040 292 I CA -2.268 59.037 61.300 0.010 0.000 1.171 292 I CB 1.294 39.289 38.000 -0.008 0.000 1.312 292 I HN 0.307 nan 8.210 nan 0.000 0.470 293 P HA 0.252 nan 4.420 nan 0.000 0.274 293 P C -1.343 176.027 177.300 0.116 0.000 1.237 293 P CA 0.056 63.164 63.100 0.013 0.000 0.793 293 P CB 0.485 32.169 31.700 -0.027 0.000 0.977 294 Y N -1.954 118.342 120.300 -0.008 0.000 2.677 294 Y HA 0.671 5.217 4.550 -0.007 0.000 0.334 294 Y C -1.345 174.550 175.900 -0.010 0.000 1.196 294 Y CA -1.341 56.751 58.100 -0.014 0.000 1.059 294 Y CB 1.545 39.982 38.460 -0.037 0.000 1.315 294 Y HN 0.444 nan 8.280 nan 0.000 0.455 295 K N 1.616 122.128 120.400 0.187 0.000 2.468 295 K HA 0.752 5.068 4.320 -0.007 0.000 0.252 295 K C -2.087 174.640 176.600 0.213 0.000 0.932 295 K CA -0.944 55.407 56.287 0.108 0.000 0.794 295 K CB 2.599 35.124 32.500 0.043 0.000 1.241 295 K HN 0.642 nan 8.250 nan 0.000 0.428 296 V N 3.908 123.934 119.914 0.188 0.000 2.488 296 V HA 0.245 4.361 4.120 -0.007 0.000 0.277 296 V C 0.469 176.636 176.094 0.121 0.000 1.046 296 V CA -0.392 62.007 62.300 0.165 0.000 0.986 296 V CB 0.609 32.524 31.823 0.154 0.000 0.989 296 V HN 0.671 nan 8.190 nan 0.000 0.475 297 V N 2.367 122.368 119.914 0.144 0.000 3.184 297 V HA 0.997 5.113 4.120 -0.007 0.000 0.308 297 V C 0.404 176.572 176.094 0.125 0.000 1.243 297 V CA -0.903 61.475 62.300 0.130 0.000 1.058 297 V CB 1.446 33.367 31.823 0.162 0.000 1.183 297 V HN 0.961 nan 8.190 nan 0.000 0.471 298 A N 0.398 123.265 122.820 0.078 0.000 2.466 298 A HA 0.419 4.735 4.320 -0.007 0.000 0.238 298 A C 0.676 178.292 177.584 0.053 0.000 1.074 298 A CA -0.149 51.910 52.037 0.037 0.000 0.774 298 A CB -0.291 18.707 19.000 -0.004 0.000 1.015 298 A HN 0.857 nan 8.150 nan 0.000 0.498 299 R N -0.253 120.265 120.500 0.031 0.000 2.811 299 R HA 0.144 4.481 4.340 -0.007 0.000 0.265 299 R C 0.460 176.755 176.300 -0.008 0.000 1.026 299 R CA 0.142 56.290 56.100 0.081 0.000 1.142 299 R CB 0.335 30.653 30.300 0.031 0.000 1.027 299 R HN 0.742 nan 8.270 nan 0.000 0.465 300 R N 1.795 122.298 120.500 0.005 0.000 2.294 300 R HA 0.019 4.355 4.340 -0.007 0.000 0.319 300 R C -0.380 175.895 176.300 -0.043 0.000 0.984 300 R CA -0.388 55.604 56.100 -0.180 0.000 0.861 300 R CB 0.952 31.071 30.300 -0.303 0.000 1.104 300 R HN 0.592 nan 8.270 nan 0.000 0.451 301 E N 3.113 123.271 120.200 -0.070 0.000 2.652 301 E HA -0.123 4.223 4.350 -0.007 0.000 0.255 301 E C 0.371 176.966 176.600 -0.009 0.000 0.952 301 E CA 1.582 57.966 56.400 -0.028 0.000 0.947 301 E CB 0.210 29.885 29.700 -0.042 0.000 0.912 301 E HN 0.941 nan 8.360 nan 0.000 0.489 302 G N 4.152 112.961 108.800 0.016 0.000 2.184 302 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.264 302 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.264 302 G C -0.038 174.875 174.900 0.021 0.000 0.975 302 G CA 0.295 45.403 45.100 0.013 0.000 0.642 302 G HN 0.664 nan 8.290 nan 0.000 0.536 303 D N 0.488 120.917 120.400 0.049 0.000 2.424 303 D HA 0.437 5.073 4.640 -0.007 0.000 0.244 303 D C 1.140 177.419 176.300 -0.035 0.000 1.134 303 D CA 0.595 54.606 54.000 0.018 0.000 0.881 303 D CB 1.573 42.411 40.800 0.063 0.000 1.191 303 D HN 0.866 nan 8.370 nan 0.000 0.445 304 V N 0.325 120.174 119.914 -0.108 0.000 2.863 304 V HA 0.651 4.767 4.120 -0.007 0.000 0.307 304 V C 1.147 177.050 176.094 -0.318 0.000 1.061 304 V CA -0.112 62.110 62.300 -0.129 0.000 1.024 304 V CB 1.352 33.123 31.823 -0.087 0.000 1.049 304 V HN 0.538 nan 8.190 nan 0.000 0.471 305 A N 2.775 125.451 122.820 -0.241 0.000 1.841 305 A HA 0.570 4.886 4.320 -0.007 0.000 0.214 305 A C 1.310 178.784 177.584 -0.184 0.000 1.195 305 A CA 1.549 53.409 52.037 -0.296 0.000 0.611 305 A CB -0.619 18.393 19.000 0.021 0.000 0.835 305 A HN 2.195 nan 8.150 nan 0.000 0.443 306 A N -2.667 120.104 122.820 -0.081 0.000 2.549 306 A HA 0.556 4.872 4.320 -0.007 0.000 0.297 306 A C -0.955 176.602 177.584 -0.044 0.000 1.061 306 A CA 0.165 52.196 52.037 -0.011 0.000 0.690 306 A CB 1.014 20.062 19.000 0.081 0.000 1.287 306 A HN 1.305 nan 8.150 nan 0.000 0.402 307 C N 2.214 121.522 119.300 0.014 0.000 2.811 307 C HA 0.898 5.354 4.460 -0.007 0.000 0.352 307 C C -2.015 173.063 174.990 0.147 0.000 1.098 307 C CA -0.644 58.356 59.018 -0.031 0.000 1.295 307 C CB 0.310 28.038 27.740 -0.021 0.000 1.758 307 C HN 1.544 nan 8.230 nan 0.000 0.488 308 Y N 2.865 123.207 120.300 0.070 0.000 2.592 308 Y HA 0.801 5.347 4.550 -0.007 0.000 0.334 308 Y C -0.381 175.400 175.900 -0.199 0.000 1.136 308 Y CA -0.418 57.656 58.100 -0.043 0.000 1.042 308 Y CB 0.479 38.868 38.460 -0.118 0.000 1.325 308 Y HN 0.966 nan 8.280 nan 0.000 0.457 309 A N 1.899 124.404 122.820 -0.525 0.000 2.252 309 A HA 0.506 4.822 4.320 -0.007 0.000 0.305 309 A C -0.645 176.816 177.584 -0.205 0.000 1.097 309 A CA -0.726 50.916 52.037 -0.658 0.000 0.849 309 A CB 0.580 18.839 19.000 -1.234 0.000 1.142 309 A HN 0.760 nan 8.150 nan 0.000 0.499 310 N N 0.881 119.509 118.700 -0.119 0.000 2.546 310 N HA 0.320 5.056 4.740 -0.007 0.000 0.238 310 N C -2.401 173.120 175.510 0.019 0.000 0.984 310 N CA -1.928 51.117 53.050 -0.008 0.000 0.935 310 N CB 1.594 40.106 38.487 0.041 0.000 1.122 310 N HN 0.257 nan 8.380 nan 0.000 0.510 311 P HA 0.100 nan 4.420 nan 0.000 0.257 311 P C 0.691 178.057 177.300 0.110 0.000 1.281 311 P CA 0.102 63.252 63.100 0.084 0.000 0.826 311 P CB 0.149 31.875 31.700 0.043 0.000 1.237 312 S N 0.375 116.128 115.700 0.088 0.000 2.368 312 S HA -0.164 4.302 4.470 -0.007 0.000 0.225 312 S C 1.869 176.540 174.600 0.118 0.000 1.030 312 S CA 0.772 59.023 58.200 0.085 0.000 0.999 312 S CB -1.525 61.715 63.200 0.066 0.000 0.844 312 S HN 0.078 nan 8.310 nan 0.000 0.459 313 L N 2.226 123.549 121.223 0.167 0.000 2.042 313 L HA 0.003 4.339 4.340 -0.007 0.000 0.210 313 L C 2.650 179.642 176.870 0.204 0.000 1.076 313 L CA 1.802 56.778 54.840 0.226 0.000 0.749 313 L CB -1.116 41.124 42.059 0.301 0.000 0.893 313 L HN 0.341 nan 8.230 nan 0.000 0.432 314 A N -0.755 122.187 122.820 0.203 0.000 1.902 314 A HA -0.243 4.073 4.320 -0.007 0.000 0.217 314 A C 2.109 179.750 177.584 0.096 0.000 1.181 314 A CA 1.611 53.685 52.037 0.060 0.000 0.623 314 A CB -0.630 18.538 19.000 0.280 0.000 0.818 314 A HN 0.729 nan 8.150 nan 0.000 0.443 315 Q N -0.110 119.769 119.800 0.132 0.000 2.084 315 Q HA -0.239 4.097 4.340 -0.007 0.000 0.202 315 Q C 1.700 177.725 176.000 0.043 0.000 0.978 315 Q CA 1.684 57.530 55.803 0.070 0.000 0.844 315 Q CB -0.464 28.285 28.738 0.018 0.000 0.898 315 Q HN 0.790 nan 8.270 nan 0.000 0.426 316 E N 1.390 121.619 120.200 0.049 0.000 2.016 316 E HA -0.135 4.211 4.350 -0.007 0.000 0.190 316 E C 2.041 178.661 176.600 0.033 0.000 0.985 316 E CA 1.323 57.750 56.400 0.046 0.000 0.802 316 E CB 0.077 29.818 29.700 0.069 0.000 0.762 316 E HN 0.418 nan 8.360 nan 0.000 0.448 317 E N 0.335 120.546 120.200 0.018 0.000 2.122 317 E HA -0.014 4.332 4.350 -0.007 0.000 0.190 317 E C 2.126 178.645 176.600 -0.134 0.000 0.977 317 E CA 0.467 56.864 56.400 -0.005 0.000 0.820 317 E CB 0.161 29.958 29.700 0.163 0.000 0.770 317 E HN 0.196 nan 8.360 nan 0.000 0.462 318 L N -0.232 120.816 121.223 -0.292 0.000 2.375 318 L HA 0.108 4.444 4.340 -0.007 0.000 0.215 318 L C 1.174 178.032 176.870 -0.019 0.000 1.108 318 L CA 0.481 55.179 54.840 -0.238 0.000 0.830 318 L CB -0.011 41.851 42.059 -0.328 0.000 0.959 318 L HN 0.290 nan 8.230 nan 0.000 0.457 319 G N -0.080 108.736 108.800 0.026 0.000 2.225 319 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.264 319 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.264 319 G C -0.565 174.417 174.900 0.137 0.000 1.060 319 G CA 0.273 45.410 45.100 0.062 0.000 0.833 319 G HN 0.430 nan 8.290 nan 0.000 0.498 320 W N -0.028 121.230 121.300 -0.070 0.000 2.936 320 W HA 0.723 5.379 4.660 -0.006 0.000 0.338 320 W C -0.416 176.083 176.519 -0.035 0.000 1.121 320 W CA -0.405 56.912 57.345 -0.048 0.000 1.209 320 W CB 2.057 31.480 29.460 -0.062 0.000 1.420 320 W HN 0.515 nan 8.180 nan 0.000 0.516 321 T N 3.255 117.196 114.554 -1.022 0.000 2.923 321 T HA 0.633 4.979 4.350 -0.007 0.000 0.311 321 T C -1.175 172.686 174.700 -1.398 0.000 1.183 321 T CA -0.443 60.994 62.100 -1.105 0.000 1.020 321 T CB 1.055 69.645 68.868 -0.464 0.000 1.165 321 T HN 0.878 nan 8.240 nan 0.000 0.482 322 A N 2.615 124.770 122.820 -1.107 0.000 2.539 322 A HA 0.621 4.937 4.320 -0.007 0.000 0.306 322 A C 1.457 178.864 177.584 -0.295 0.000 1.392 322 A CA 0.190 51.885 52.037 -0.572 0.000 1.060 322 A CB -0.560 18.302 19.000 -0.231 0.000 1.134 322 A HN 1.154 nan 8.150 nan 0.000 0.542 323 A N 3.195 125.861 122.820 -0.257 0.000 2.168 323 A HA 0.288 4.604 4.320 -0.007 0.000 0.215 323 A C 0.708 178.230 177.584 -0.103 0.000 1.152 323 A CA 0.581 52.518 52.037 -0.167 0.000 0.716 323 A CB -0.247 18.657 19.000 -0.160 0.000 0.794 323 A HN 0.702 nan 8.150 nan 0.000 0.465 324 L N -0.309 120.870 121.223 -0.073 0.000 2.307 324 L HA 0.593 4.929 4.340 -0.007 0.000 0.284 324 L C 0.853 177.756 176.870 0.054 0.000 1.023 324 L CA -0.721 54.101 54.840 -0.029 0.000 0.810 324 L CB 1.579 43.564 42.059 -0.123 0.000 1.231 324 L HN 0.204 nan 8.230 nan 0.000 0.423 325 G N 0.968 109.797 108.800 0.049 0.000 2.557 325 G HA2 0.309 4.265 3.960 -0.007 0.000 0.292 325 G HA3 0.309 4.265 3.960 -0.007 0.000 0.292 325 G C 0.601 175.544 174.900 0.072 0.000 1.237 325 G CA -0.619 44.522 45.100 0.068 0.000 0.978 325 G HN 0.585 nan 8.290 nan 0.000 0.498 326 L N -0.456 120.786 121.223 0.032 0.000 2.013 326 L HA -0.107 4.229 4.340 -0.007 0.000 0.212 326 L C 2.136 178.954 176.870 -0.086 0.000 1.073 326 L CA 2.420 57.203 54.840 -0.096 0.000 0.753 326 L CB -0.468 41.368 42.059 -0.371 0.000 0.890 326 L HN 0.490 nan 8.230 nan 0.000 0.432 327 D N -0.886 119.480 120.400 -0.057 0.000 2.117 327 D HA -0.147 4.489 4.640 -0.007 0.000 0.197 327 D C 2.302 178.607 176.300 0.007 0.000 0.987 327 D CA 0.686 54.661 54.000 -0.042 0.000 0.829 327 D CB -0.172 40.608 40.800 -0.034 0.000 0.961 327 D HN 0.190 nan 8.370 nan 0.000 0.460 328 R N 0.210 120.735 120.500 0.043 0.000 2.091 328 R HA -0.010 4.326 4.340 -0.007 0.000 0.238 328 R C 2.338 178.739 176.300 0.169 0.000 1.136 328 R CA 0.716 56.876 56.100 0.100 0.000 0.959 328 R CB -0.673 29.686 30.300 0.098 0.000 0.856 328 R HN 0.328 nan 8.270 nan 0.000 0.437 329 M N -0.851 118.839 119.600 0.150 0.000 2.080 329 M HA -0.237 4.239 4.480 -0.007 0.000 0.260 329 M C 2.581 178.872 176.300 -0.016 0.000 1.068 329 M CA 1.660 56.974 55.300 0.023 0.000 1.109 329 M CB -0.367 32.224 32.600 -0.016 0.000 1.342 329 M HN 0.143 nan 8.290 nan 0.000 0.405 330 C N 0.279 119.568 119.300 -0.019 0.000 2.446 330 C HA -0.101 4.355 4.460 -0.007 0.000 0.277 330 C C 2.429 177.466 174.990 0.079 0.000 1.275 330 C CA 0.838 59.848 59.018 -0.013 0.000 1.727 330 C CB -1.062 26.629 27.740 -0.083 0.000 2.010 330 C HN 0.557 nan 8.230 nan 0.000 0.486 331 E N 1.040 121.290 120.200 0.083 0.000 2.110 331 E HA -0.197 4.149 4.350 -0.007 0.000 0.193 331 E C 1.523 178.236 176.600 0.189 0.000 0.988 331 E CA 1.359 57.846 56.400 0.146 0.000 0.804 331 E CB -0.181 29.580 29.700 0.102 0.000 0.745 331 E HN 0.603 nan 8.360 nan 0.000 0.458 332 D N 0.441 120.937 120.400 0.159 0.000 2.149 332 D HA -0.116 4.520 4.640 -0.007 0.000 0.201 332 D C 1.921 178.328 176.300 0.178 0.000 0.972 332 D CA 0.506 54.608 54.000 0.170 0.000 0.835 332 D CB -0.157 40.783 40.800 0.234 0.000 0.966 332 D HN 0.075 nan 8.370 nan 0.000 0.476 333 L N 0.191 121.505 121.223 0.152 0.000 2.056 333 L HA -0.061 4.275 4.340 -0.007 0.000 0.207 333 L C 2.030 179.056 176.870 0.260 0.000 1.078 333 L CA 1.583 56.540 54.840 0.194 0.000 0.749 333 L CB -0.834 41.293 42.059 0.114 0.000 0.901 333 L HN 0.230 nan 8.230 nan 0.000 0.433 334 W N 0.974 122.296 121.300 0.036 0.000 2.358 334 W HA -0.264 4.392 4.660 -0.007 0.000 0.303 334 W C 2.631 179.158 176.519 0.012 0.000 1.208 334 W CA 1.689 59.035 57.345 0.002 0.000 1.274 334 W CB -0.101 29.349 29.460 -0.018 0.000 1.138 334 W HN 0.260 nan 8.180 nan 0.000 0.515 335 R N 0.565 121.065 120.500 -0.000 0.000 2.091 335 R HA -0.265 4.071 4.340 -0.007 0.000 0.238 335 R C 2.414 178.652 176.300 -0.102 0.000 1.136 335 R CA 2.265 58.303 56.100 -0.103 0.000 0.959 335 R CB -1.510 28.816 30.300 0.043 0.000 0.856 335 R HN 0.451 nan 8.270 nan 0.000 0.437 336 W N 1.515 122.726 121.300 -0.148 0.000 2.358 336 W HA -0.245 4.412 4.660 -0.006 0.000 0.303 336 W C 1.670 178.038 176.519 -0.251 0.000 1.208 336 W CA 1.524 58.775 57.345 -0.156 0.000 1.274 336 W CB -0.255 29.149 29.460 -0.092 0.000 1.138 336 W HN 0.228 nan 8.180 nan 0.000 0.515 337 Q N 1.385 120.870 119.800 -0.526 0.000 2.079 337 Q HA -0.213 4.123 4.340 -0.007 0.000 0.200 337 Q C 2.386 177.938 176.000 -0.748 0.000 0.974 337 Q CA 2.499 57.873 55.803 -0.714 0.000 0.840 337 Q CB -0.621 27.888 28.738 -0.381 0.000 0.898 337 Q HN 0.284 nan 8.270 nan 0.000 0.430 338 K N -0.464 119.417 120.400 -0.866 0.000 2.025 338 K HA -0.145 4.171 4.320 -0.007 0.000 0.207 338 K C 2.086 178.377 176.600 -0.515 0.000 1.049 338 K CA 1.513 57.306 56.287 -0.823 0.000 0.933 338 K CB -0.009 31.853 32.500 -1.064 0.000 0.714 338 K HN 0.323 nan 8.250 nan 0.000 0.438 339 Q N -0.118 119.424 119.800 -0.429 0.000 2.291 339 Q HA -0.036 4.300 4.340 -0.007 0.000 0.205 339 Q C -0.120 175.672 176.000 -0.346 0.000 0.970 339 Q CA 0.709 56.335 55.803 -0.294 0.000 0.876 339 Q CB 0.185 28.825 28.738 -0.163 0.000 0.935 339 Q HN 0.301 nan 8.270 nan 0.000 0.455 340 N N 0.215 118.583 118.700 -0.553 0.000 2.752 340 N HA 0.136 4.872 4.740 -0.007 0.000 0.260 340 N C -2.420 172.683 175.510 -0.679 0.000 1.562 340 N CA -0.947 51.713 53.050 -0.650 0.000 0.788 340 N CB 1.423 39.284 38.487 -1.043 0.000 1.192 340 N HN -0.026 nan 8.380 nan 0.000 0.503 341 P HA -0.142 nan 4.420 nan 0.000 0.218 341 P C 0.969 178.058 177.300 -0.353 0.000 1.146 341 P CA 1.520 64.389 63.100 -0.384 0.000 0.820 341 P CB 0.227 31.765 31.700 -0.270 0.000 0.778 342 S N -2.545 112.945 115.700 -0.351 0.000 2.711 342 S HA 0.564 5.030 4.470 -0.007 0.000 0.247 342 S C 0.863 175.257 174.600 -0.343 0.000 1.079 342 S CA -0.069 57.957 58.200 -0.289 0.000 1.050 342 S CB -0.573 62.509 63.200 -0.198 0.000 0.885 342 S HN 0.412 nan 8.310 nan 0.000 0.498 343 G N 1.685 110.174 108.800 -0.519 0.000 2.569 343 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.259 343 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.259 343 G C -0.506 174.119 174.900 -0.459 0.000 1.263 343 G CA -0.273 44.493 45.100 -0.556 0.000 0.928 343 G HN 0.434 nan 8.290 nan 0.000 0.572 344 F N 1.658 121.472 119.950 -0.226 0.000 2.410 344 F HA 0.577 5.100 4.527 -0.006 0.000 0.334 344 F C 1.308 176.629 175.800 -0.799 0.000 1.134 344 F CA 0.711 58.499 58.000 -0.353 0.000 1.227 344 F CB 1.377 40.198 39.000 -0.298 0.000 1.194 344 F HN 0.893 nan 8.300 nan 0.000 0.571 345 G N -0.117 108.522 108.800 -0.269 0.000 2.690 345 G HA2 0.528 4.484 3.960 -0.007 0.000 0.291 345 G HA3 0.528 4.484 3.960 -0.007 0.000 0.291 345 G C -1.029 173.963 174.900 0.154 0.000 1.403 345 G CA -0.869 44.122 45.100 -0.182 0.000 0.864 345 G HN 0.705 nan 8.290 nan 0.000 0.480 346 T N -1.169 113.569 114.554 0.307 0.000 2.868 346 T HA 0.395 4.741 4.350 -0.007 0.000 0.292 346 T C 0.428 175.192 174.700 0.106 0.000 1.028 346 T CA -0.303 61.929 62.100 0.221 0.000 1.059 346 T CB 1.055 70.020 68.868 0.162 0.000 0.991 346 T HN 0.535 nan 8.240 nan 0.000 0.531 347 Q N 0.691 120.534 119.800 0.071 0.000 2.386 347 Q HA 0.409 4.745 4.340 -0.007 0.000 0.282 347 Q C 0.526 176.545 176.000 0.031 0.000 1.050 347 Q CA -0.378 55.450 55.803 0.042 0.000 0.918 347 Q CB 0.531 29.286 28.738 0.028 0.000 1.266 347 Q HN 0.916 nan 8.270 nan 0.000 0.423 348 A N 0.000 122.832 122.820 0.021 0.000 2.254 348 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 348 A CA 0.000 52.045 52.037 0.013 0.000 0.836 348 A CB 0.000 19.003 19.000 0.006 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486