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 2iu9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQSTYSLEQ LADFLKVEFQ GNGATLLSGV EEIEEAKTAH ITFLDNEKYA DATA SEQUENCE KHLKSSEAGA IIISRTQFQK YRDLNKNFLI TSESPSLVFQ KCLELFITPV DATA SEQUENCE DSGFPGIHPT AVIHPTAIIE DHVCIEPYAV VCQHAHVGSA CHIGSGSVIG DATA SEQUENCE AYSTVGEHSY IHPRVVIRER VSIGKRVIIQ PGAVIGSCGF GYVTSAFGQH DATA SEQUENCE KHLKHLGKVI IEDDVEIGAN TTIDRGRFKH SVVREGSKID NLVQIAHQVE DATA SEQUENCE VGQHSMIVAQ AGIAGSTKIG NHVIIGGQAG ITGHICIADH VIMMAQTGVT DATA SEQUENCE KSITSPGIYG GAPARPYQEI HRQVAKVRNL PRLEERIAAL EKLVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 S N 1.026 116.734 115.700 0.014 0.000 2.486 2 S HA 0.394 4.864 4.470 0.000 0.000 0.144 2 S C -0.769 173.854 174.600 0.040 0.000 1.542 2 S CA -0.400 57.820 58.200 0.033 0.000 1.262 2 S CB 0.393 63.634 63.200 0.068 0.000 1.462 2 S HN 0.443 nan 8.310 nan 0.000 0.381 3 Q N 1.506 121.307 119.800 0.002 0.000 2.404 3 Q HA 0.245 4.585 4.340 0.000 0.000 0.272 3 Q C -0.108 175.872 176.000 -0.034 0.000 0.939 3 Q CA -0.038 55.756 55.803 -0.014 0.000 0.945 3 Q CB 0.216 28.935 28.738 -0.032 0.000 1.195 3 Q HN 0.384 nan 8.270 nan 0.000 0.415 4 S N 1.011 116.716 115.700 0.007 0.000 2.528 4 S HA 0.207 4.677 4.470 0.000 0.000 0.277 4 S C 0.004 174.524 174.600 -0.134 0.000 1.297 4 S CA -0.098 58.025 58.200 -0.127 0.000 1.052 4 S CB 0.795 63.922 63.200 -0.122 0.000 0.917 4 S HN 0.193 nan 8.310 nan 0.000 0.492 5 T N 4.154 118.470 114.554 -0.397 0.000 2.824 5 T HA 0.567 4.917 4.350 0.000 0.000 0.282 5 T C -1.228 173.153 174.700 -0.532 0.000 0.993 5 T CA -0.392 61.546 62.100 -0.269 0.000 0.967 5 T CB 0.575 69.352 68.868 -0.151 0.000 0.960 5 T HN 0.447 nan 8.240 nan 0.000 0.441 6 Y N 0.588 120.915 120.300 0.044 0.000 2.536 6 Y HA 0.574 5.124 4.550 0.000 0.000 0.347 6 Y C 0.811 176.696 175.900 -0.026 0.000 1.000 6 Y CA -1.275 56.805 58.100 -0.033 0.000 1.051 6 Y CB 1.570 39.967 38.460 -0.106 0.000 1.259 6 Y HN 0.717 nan 8.280 nan 0.000 0.468 7 S N 1.277 117.036 115.700 0.099 0.000 2.603 7 S HA 0.151 4.621 4.470 0.000 0.000 0.268 7 S C 0.855 175.437 174.600 -0.030 0.000 1.317 7 S CA -0.684 57.526 58.200 0.017 0.000 1.012 7 S CB 0.998 64.189 63.200 -0.015 0.000 0.926 7 S HN 0.781 nan 8.310 nan 0.000 0.539 8 L N 1.128 122.296 121.223 -0.091 0.000 2.043 8 L HA -0.081 4.260 4.340 0.000 0.000 0.212 8 L C 2.490 179.107 176.870 -0.422 0.000 1.075 8 L CA 2.336 57.057 54.840 -0.198 0.000 0.752 8 L CB -1.025 40.917 42.059 -0.196 0.000 0.891 8 L HN 1.023 nan 8.230 nan 0.000 0.432 9 E N -1.203 118.722 120.200 -0.457 0.000 2.028 9 E HA -0.265 4.085 4.350 0.000 0.000 0.191 9 E C 2.213 178.682 176.600 -0.219 0.000 0.988 9 E CA 1.293 57.391 56.400 -0.503 0.000 0.799 9 E CB -0.194 29.361 29.700 -0.242 0.000 0.755 9 E HN 0.631 nan 8.360 nan 0.000 0.447 10 Q N 0.057 119.793 119.800 -0.107 0.000 2.096 10 Q HA -0.235 4.105 4.340 0.000 0.000 0.208 10 Q C 2.386 178.353 176.000 -0.056 0.000 0.993 10 Q CA 1.671 57.450 55.803 -0.040 0.000 0.862 10 Q CB -0.167 28.582 28.738 0.018 0.000 0.915 10 Q HN 0.289 nan 8.270 nan 0.000 0.416 11 L N 0.090 121.260 121.223 -0.089 0.000 2.017 11 L HA -0.176 4.164 4.340 0.000 0.000 0.208 11 L C 2.224 179.090 176.870 -0.007 0.000 1.073 11 L CA 1.894 56.685 54.840 -0.082 0.000 0.745 11 L CB -0.576 41.443 42.059 -0.067 0.000 0.894 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 A N -0.861 121.914 122.820 -0.076 0.000 1.940 12 A HA -0.242 4.078 4.320 0.000 0.000 0.219 12 A C 1.913 179.523 177.584 0.044 0.000 1.176 12 A CA 2.041 54.071 52.037 -0.012 0.000 0.631 12 A CB -0.737 18.221 19.000 -0.070 0.000 0.814 12 A HN 0.508 nan 8.150 nan 0.000 0.446 13 D N -1.073 119.347 120.400 0.034 0.000 2.084 13 D HA -0.111 4.529 4.640 0.000 0.000 0.196 13 D C 1.629 177.958 176.300 0.048 0.000 0.985 13 D CA 1.233 55.262 54.000 0.048 0.000 0.826 13 D CB -0.611 40.217 40.800 0.047 0.000 0.978 13 D HN 0.480 nan 8.370 nan 0.000 0.456 14 F N 0.894 120.789 119.950 -0.093 0.000 2.120 14 F HA -0.217 4.310 4.527 0.000 0.000 0.300 14 F C 1.831 177.570 175.800 -0.101 0.000 1.095 14 F CA 1.084 59.013 58.000 -0.119 0.000 1.249 14 F CB 0.006 38.887 39.000 -0.198 0.000 0.995 14 F HN -0.109 nan 8.300 nan 0.000 0.480 15 L N 0.758 121.975 121.223 -0.010 0.000 2.376 15 L HA -0.052 4.288 4.340 0.000 0.000 0.219 15 L C 0.805 177.618 176.870 -0.095 0.000 1.133 15 L CA 0.964 55.757 54.840 -0.078 0.000 0.816 15 L CB -1.097 40.981 42.059 0.032 0.000 0.933 15 L HN 0.101 nan 8.230 nan 0.000 0.449 16 K N -0.640 119.722 120.400 -0.064 0.000 3.653 16 K HA -0.147 4.174 4.320 0.000 0.000 0.275 16 K C -0.845 175.751 176.600 -0.007 0.000 0.962 16 K CA 0.016 56.279 56.287 -0.039 0.000 0.773 16 K CB -1.731 30.722 32.500 -0.078 0.000 1.463 16 K HN 0.064 nan 8.250 nan 0.000 0.450 17 V N 0.886 120.822 119.914 0.037 0.000 2.932 17 V HA 0.168 4.288 4.120 0.000 0.000 0.307 17 V C -0.022 176.138 176.094 0.110 0.000 1.147 17 V CA -0.992 61.340 62.300 0.055 0.000 0.951 17 V CB 2.207 34.066 31.823 0.059 0.000 1.031 17 V HN 0.227 nan 8.190 nan 0.000 0.426 18 E N 3.258 123.493 120.200 0.058 0.000 2.398 18 E HA 0.364 4.714 4.350 0.000 0.000 0.263 18 E C -0.770 175.904 176.600 0.123 0.000 1.046 18 E CA 0.202 56.620 56.400 0.030 0.000 0.908 18 E CB 1.166 30.810 29.700 -0.093 0.000 0.963 18 E HN 0.525 nan 8.360 nan 0.000 0.431 19 F N -0.808 119.122 119.950 -0.032 0.000 2.629 19 F HA 0.537 5.065 4.527 0.000 0.000 0.316 19 F C -0.765 175.050 175.800 0.025 0.000 1.081 19 F CA -1.137 56.868 58.000 0.010 0.000 0.954 19 F CB 1.555 40.581 39.000 0.043 0.000 1.337 19 F HN 0.259 nan 8.300 nan 0.000 0.474 20 Q N 1.794 121.749 119.800 0.257 0.000 2.372 20 Q HA 0.640 4.980 4.340 0.000 0.000 0.273 20 Q C -0.525 175.665 176.000 0.316 0.000 1.078 20 Q CA -0.323 55.599 55.803 0.199 0.000 0.806 20 Q CB 2.263 31.192 28.738 0.318 0.000 1.332 20 Q HN 1.734 nan 8.270 nan 0.000 0.435 21 G N 2.445 111.391 108.800 0.243 0.000 2.555 21 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 21 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 21 G C -1.165 173.892 174.900 0.262 0.000 1.275 21 G CA -0.608 44.619 45.100 0.211 0.000 0.871 21 G HN 0.814 nan 8.290 nan 0.000 0.603 22 N N 0.579 119.378 118.700 0.163 0.000 2.359 22 N HA 0.331 5.072 4.740 0.000 0.000 0.261 22 N C 1.758 177.354 175.510 0.144 0.000 1.267 22 N CA 1.746 54.881 53.050 0.142 0.000 0.864 22 N CB 0.942 39.476 38.487 0.079 0.000 1.063 22 N HN 1.246 nan 8.380 nan 0.000 0.474 23 G N 2.957 111.860 108.800 0.170 0.000 2.418 23 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 23 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 23 G C 1.209 176.097 174.900 -0.020 0.000 1.158 23 G CA 0.852 45.982 45.100 0.050 0.000 0.771 23 G HN 0.742 nan 8.290 nan 0.000 0.545 24 A N 0.146 122.978 122.820 0.019 0.000 2.172 24 A HA 0.180 4.500 4.320 0.000 0.000 0.216 24 A C 1.471 179.054 177.584 -0.002 0.000 1.154 24 A CA 1.086 53.126 52.037 0.006 0.000 0.701 24 A CB -0.715 18.295 19.000 0.016 0.000 0.789 24 A HN 0.234 nan 8.150 nan 0.000 0.465 25 T N 1.649 116.203 114.554 0.001 0.000 2.750 25 T HA 0.200 4.551 4.350 0.000 0.000 0.277 25 T C -0.004 174.693 174.700 -0.006 0.000 0.996 25 T CA 0.534 62.633 62.100 -0.001 0.000 1.195 25 T CB -0.380 68.492 68.868 0.006 0.000 0.963 25 T HN 0.261 nan 8.240 nan 0.000 0.516 26 L N 5.192 126.409 121.223 -0.009 0.000 2.278 26 L HA 0.430 4.770 4.340 0.000 0.000 0.287 26 L C 0.072 176.939 176.870 -0.006 0.000 1.072 26 L CA -0.449 54.386 54.840 -0.008 0.000 0.819 26 L CB 0.240 42.282 42.059 -0.028 0.000 1.176 26 L HN 0.420 nan 8.230 nan 0.000 0.435 27 L N 3.147 124.397 121.223 0.046 0.000 2.313 27 L HA 0.468 4.808 4.340 0.000 0.000 0.283 27 L C 0.601 177.541 176.870 0.117 0.000 1.013 27 L CA -0.168 54.715 54.840 0.072 0.000 0.816 27 L CB 1.725 43.882 42.059 0.162 0.000 1.236 27 L HN 0.700 nan 8.230 nan 0.000 0.419 28 S N -0.100 115.548 115.700 -0.087 0.000 2.937 28 S HA 0.659 5.129 4.470 0.000 0.000 0.252 28 S C 0.191 174.402 174.600 -0.649 0.000 1.022 28 S CA -0.010 58.092 58.200 -0.164 0.000 1.079 28 S CB 0.797 63.909 63.200 -0.148 0.000 1.035 28 S HN 0.939 nan 8.310 nan 0.000 0.594 29 G N 0.752 108.973 108.800 -0.965 0.000 2.322 29 G HA2 0.454 4.414 3.960 0.000 0.000 0.295 29 G HA3 0.454 4.414 3.960 0.000 0.000 0.295 29 G C -1.270 173.367 174.900 -0.438 0.000 1.369 29 G CA -0.076 44.355 45.100 -1.115 0.000 0.821 29 G HN 1.023 nan 8.290 nan 0.000 0.536 30 V N -2.133 117.661 119.914 -0.201 0.000 2.732 30 V HA 0.962 5.083 4.120 0.000 0.000 0.310 30 V C -0.310 175.841 176.094 0.094 0.000 1.053 30 V CA -0.752 61.608 62.300 0.100 0.000 0.957 30 V CB 1.620 33.516 31.823 0.122 0.000 1.018 30 V HN 1.115 nan 8.190 nan 0.000 0.452 31 E N 1.231 121.498 120.200 0.112 0.000 2.413 31 E HA 0.384 4.735 4.350 0.000 0.000 0.277 31 E C -0.746 175.858 176.600 0.006 0.000 0.958 31 E CA -0.580 55.758 56.400 -0.103 0.000 0.779 31 E CB 1.978 31.334 29.700 -0.572 0.000 1.278 31 E HN 1.026 nan 8.360 nan 0.000 0.456 32 E N 3.030 123.193 120.200 -0.061 0.000 2.390 32 E HA 0.115 4.466 4.350 0.000 0.000 0.261 32 E C 0.870 177.393 176.600 -0.128 0.000 1.076 32 E CA -0.292 56.044 56.400 -0.106 0.000 0.905 32 E CB 0.909 30.555 29.700 -0.090 0.000 0.984 32 E HN 0.669 nan 8.360 nan 0.000 0.427 33 I N 0.976 121.444 120.570 -0.170 0.000 2.423 33 I HA -0.272 3.898 4.170 0.000 0.000 0.254 33 I C 2.240 178.303 176.117 -0.091 0.000 1.151 33 I CA 1.555 62.790 61.300 -0.107 0.000 1.421 33 I CB -0.025 37.913 38.000 -0.102 0.000 1.079 33 I HN 0.793 nan 8.210 nan 0.000 0.431 34 E N 0.172 120.254 120.200 -0.196 0.000 2.152 34 E HA -0.207 4.143 4.350 0.000 0.000 0.192 34 E C 1.643 178.144 176.600 -0.165 0.000 0.983 34 E CA 0.999 57.201 56.400 -0.331 0.000 0.818 34 E CB 0.250 29.633 29.700 -0.528 0.000 0.758 34 E HN 0.429 nan 8.360 nan 0.000 0.467 35 E N -0.383 119.738 120.200 -0.132 0.000 2.447 35 E HA 0.172 4.522 4.350 0.000 0.000 0.204 35 E C -0.032 176.515 176.600 -0.089 0.000 0.977 35 E CA 0.242 56.579 56.400 -0.104 0.000 0.950 35 E CB 0.619 30.250 29.700 -0.115 0.000 0.975 35 E HN 0.182 nan 8.360 nan 0.000 0.496 36 A N 2.953 125.720 122.820 -0.089 0.000 2.580 36 A HA 0.000 4.320 4.320 0.000 0.000 0.244 36 A C 0.587 178.217 177.584 0.076 0.000 1.045 36 A CA 0.394 52.403 52.037 -0.047 0.000 0.761 36 A CB 0.149 19.153 19.000 0.007 0.000 0.962 36 A HN -0.157 nan 8.150 nan 0.000 0.512 37 K N 1.474 122.035 120.400 0.269 0.000 2.419 37 K HA 0.351 4.671 4.320 0.000 0.000 0.246 37 K C 1.664 178.349 176.600 0.141 0.000 1.037 37 K CA 0.227 56.638 56.287 0.207 0.000 0.982 37 K CB -0.324 32.296 32.500 0.200 0.000 1.283 37 K HN 0.756 nan 8.250 nan 0.000 0.500 38 T N -2.341 112.235 114.554 0.037 0.000 3.007 38 T HA -0.059 4.291 4.350 0.000 0.000 0.270 38 T C 1.705 176.369 174.700 -0.060 0.000 1.107 38 T CA 1.070 63.166 62.100 -0.005 0.000 1.118 38 T CB -0.156 68.703 68.868 -0.016 0.000 0.889 38 T HN 0.482 nan 8.240 nan 0.000 0.506 39 A N 0.471 123.186 122.820 -0.174 0.000 2.167 39 A HA 0.200 4.521 4.320 0.000 0.000 0.214 39 A C 0.605 177.977 177.584 -0.353 0.000 1.151 39 A CA 0.199 52.041 52.037 -0.325 0.000 0.735 39 A CB -0.541 18.157 19.000 -0.503 0.000 0.802 39 A HN 0.762 nan 8.150 nan 0.000 0.467 40 H N -1.691 117.363 119.070 -0.026 0.000 2.529 40 H HA 0.619 5.175 4.556 0.000 0.000 0.348 40 H C -0.702 174.648 175.328 0.036 0.000 1.152 40 H CA -0.712 55.322 56.048 -0.023 0.000 1.202 40 H CB 1.515 31.270 29.762 -0.012 0.000 1.562 40 H HN 0.191 nan 8.280 nan 0.000 0.515 41 I N 1.446 122.150 120.570 0.223 0.000 2.385 41 I HA 0.308 4.478 4.170 0.000 0.000 0.294 41 I C 0.472 176.800 176.117 0.352 0.000 0.988 41 I CA -0.012 61.441 61.300 0.254 0.000 1.265 41 I CB 1.572 39.729 38.000 0.262 0.000 1.388 41 I HN 0.504 nan 8.210 nan 0.000 0.480 42 T N 5.489 120.245 114.554 0.337 0.000 2.838 42 T HA 0.738 5.089 4.350 0.000 0.000 0.292 42 T C -1.363 173.554 174.700 0.362 0.000 1.113 42 T CA -0.549 61.749 62.100 0.331 0.000 1.008 42 T CB 1.290 70.221 68.868 0.105 0.000 1.259 42 T HN 0.392 nan 8.240 nan 0.000 0.520 43 F N 1.380 121.292 119.950 -0.064 0.000 2.588 43 F HA 0.865 5.393 4.527 0.000 0.000 0.314 43 F C -1.746 174.000 175.800 -0.089 0.000 1.069 43 F CA -1.419 56.550 58.000 -0.052 0.000 0.931 43 F CB 1.316 40.239 39.000 -0.129 0.000 1.260 43 F HN 0.446 nan 8.300 nan 0.000 0.465 44 L N 3.005 124.207 121.223 -0.034 0.000 2.318 44 L HA 0.454 4.795 4.340 0.000 0.000 0.277 44 L C -0.756 176.122 176.870 0.013 0.000 1.008 44 L CA 0.349 55.111 54.840 -0.129 0.000 0.846 44 L CB 0.984 43.031 42.059 -0.019 0.000 1.220 44 L HN 0.941 nan 8.230 nan 0.000 0.423 45 D N 2.381 122.744 120.400 -0.061 0.000 2.504 45 D HA 0.094 4.734 4.640 0.000 0.000 0.276 45 D C 0.008 176.320 176.300 0.019 0.000 1.073 45 D CA 0.216 54.270 54.000 0.090 0.000 0.905 45 D CB 0.513 41.487 40.800 0.289 0.000 1.350 45 D HN 0.432 nan 8.370 nan 0.000 0.496 46 N N 1.008 119.664 118.700 -0.074 0.000 2.421 46 N HA 0.028 4.768 4.740 0.000 0.000 0.285 46 N C 0.434 176.013 175.510 0.115 0.000 1.027 46 N CA -0.028 53.032 53.050 0.017 0.000 0.918 46 N CB 1.560 40.027 38.487 -0.033 0.000 1.152 46 N HN 0.037 nan 8.380 nan 0.000 0.485 47 E N 2.080 122.345 120.200 0.109 0.000 2.268 47 E HA -0.079 4.271 4.350 0.000 0.000 0.195 47 E C 0.698 177.356 176.600 0.097 0.000 0.995 47 E CA 0.739 57.199 56.400 0.100 0.000 0.836 47 E CB 0.350 30.096 29.700 0.076 0.000 0.763 47 E HN 0.499 nan 8.360 nan 0.000 0.491 48 K N -0.158 120.325 120.400 0.137 0.000 2.442 48 K HA -0.115 4.206 4.320 0.000 0.000 0.198 48 K C 0.972 177.513 176.600 -0.098 0.000 1.042 48 K CA 0.589 56.893 56.287 0.028 0.000 0.958 48 K CB 0.005 32.519 32.500 0.024 0.000 0.766 48 K HN 0.264 nan 8.250 nan 0.000 0.474 49 Y N -0.687 119.580 120.300 -0.055 0.000 2.467 49 Y HA 0.211 4.761 4.550 0.000 0.000 0.250 49 Y C 1.833 177.663 175.900 -0.117 0.000 1.155 49 Y CA -0.190 57.890 58.100 -0.034 0.000 1.249 49 Y CB 0.048 38.471 38.460 -0.062 0.000 1.146 49 Y HN -0.053 nan 8.280 nan 0.000 0.524 50 A N 0.542 123.353 122.820 -0.014 0.000 2.178 50 A HA -0.187 4.134 4.320 0.000 0.000 0.218 50 A C 2.061 179.524 177.584 -0.203 0.000 1.157 50 A CA 1.292 53.243 52.037 -0.142 0.000 0.689 50 A CB -0.370 18.621 19.000 -0.016 0.000 0.787 50 A HN 0.440 nan 8.150 nan 0.000 0.465 51 K N -0.494 119.755 120.400 -0.252 0.000 1.985 51 K HA -0.136 4.184 4.320 0.000 0.000 0.210 51 K C 1.360 177.771 176.600 -0.315 0.000 1.047 51 K CA 1.431 57.514 56.287 -0.340 0.000 0.932 51 K CB -0.503 31.651 32.500 -0.576 0.000 0.716 51 K HN 0.612 nan 8.250 nan 0.000 0.439 52 H N 0.481 119.503 119.070 -0.079 0.000 2.562 52 H HA -0.002 4.554 4.556 0.000 0.000 0.272 52 H C 1.760 177.049 175.328 -0.066 0.000 1.019 52 H CA 0.447 56.456 56.048 -0.065 0.000 1.160 52 H CB -0.033 29.693 29.762 -0.059 0.000 1.334 52 H HN 0.096 nan 8.280 nan 0.000 0.611 53 L N 0.907 122.102 121.223 -0.047 0.000 2.127 53 L HA -0.007 4.333 4.340 0.000 0.000 0.203 53 L C 2.363 179.209 176.870 -0.040 0.000 1.080 53 L CA 1.403 56.194 54.840 -0.081 0.000 0.768 53 L CB -0.185 41.711 42.059 -0.271 0.000 0.924 53 L HN -0.099 nan 8.230 nan 0.000 0.444 54 K N -0.777 119.603 120.400 -0.034 0.000 2.097 54 K HA -0.121 4.199 4.320 0.000 0.000 0.206 54 K C 1.717 178.331 176.600 0.023 0.000 1.049 54 K CA 1.600 57.900 56.287 0.023 0.000 0.933 54 K CB -0.040 32.483 32.500 0.039 0.000 0.717 54 K HN 0.541 nan 8.250 nan 0.000 0.442 55 S N -0.721 114.989 115.700 0.018 0.000 2.540 55 S HA 0.083 4.553 4.470 0.000 0.000 0.218 55 S C 0.452 175.063 174.600 0.018 0.000 0.977 55 S CA -0.572 57.641 58.200 0.021 0.000 0.918 55 S CB 0.552 63.767 63.200 0.026 0.000 0.806 55 S HN 0.104 nan 8.310 nan 0.000 0.496 56 S N 1.957 117.666 115.700 0.014 0.000 2.525 56 S HA 0.098 4.568 4.470 0.000 0.000 0.285 56 S C 0.660 175.259 174.600 -0.002 0.000 1.283 56 S CA -0.241 57.964 58.200 0.008 0.000 1.072 56 S CB 0.247 63.447 63.200 -0.001 0.000 0.867 56 S HN 0.359 nan 8.310 nan 0.000 0.492 57 E N 3.049 123.253 120.200 0.007 0.000 2.394 57 E HA 0.228 4.578 4.350 0.000 0.000 0.191 57 E C 0.570 177.179 176.600 0.016 0.000 1.044 57 E CA -0.115 56.289 56.400 0.008 0.000 0.939 57 E CB 0.228 29.936 29.700 0.014 0.000 1.089 57 E HN 0.704 nan 8.360 nan 0.000 0.456 58 A N -0.065 122.763 122.820 0.014 0.000 2.483 58 A HA 0.313 4.633 4.320 0.000 0.000 0.238 58 A C 1.541 179.138 177.584 0.022 0.000 1.070 58 A CA 0.554 52.614 52.037 0.038 0.000 0.770 58 A CB 0.405 19.427 19.000 0.036 0.000 1.008 58 A HN 0.264 nan 8.150 nan 0.000 0.497 59 G N 0.161 108.989 108.800 0.046 0.000 2.511 59 G HA2 0.429 4.389 3.960 0.000 0.000 0.217 59 G HA3 0.429 4.389 3.960 0.000 0.000 0.217 59 G C 0.468 175.385 174.900 0.029 0.000 1.133 59 G CA 1.189 46.304 45.100 0.025 0.000 0.792 59 G HN 1.869 nan 8.290 nan 0.000 0.539 60 A N -0.608 122.244 122.820 0.054 0.000 2.565 60 A HA 0.629 4.950 4.320 0.000 0.000 0.298 60 A C -1.547 176.103 177.584 0.110 0.000 1.062 60 A CA -0.613 51.465 52.037 0.069 0.000 0.723 60 A CB 0.762 19.822 19.000 0.101 0.000 1.282 60 A HN 0.161 nan 8.150 nan 0.000 0.400 61 I N 2.942 123.581 120.570 0.115 0.000 2.439 61 I HA 0.352 4.522 4.170 0.000 0.000 0.285 61 I C -0.503 175.811 176.117 0.328 0.000 1.021 61 I CA -0.408 61.015 61.300 0.206 0.000 1.091 61 I CB 1.659 39.757 38.000 0.163 0.000 1.242 61 I HN 0.554 nan 8.210 nan 0.000 0.439 62 I N 6.887 127.653 120.570 0.326 0.000 2.556 62 I HA 0.322 4.493 4.170 0.000 0.000 0.284 62 I C -0.141 176.156 176.117 0.301 0.000 1.114 62 I CA 0.257 61.745 61.300 0.313 0.000 1.418 62 I CB 0.775 38.972 38.000 0.329 0.000 1.394 62 I HN 0.503 nan 8.210 nan 0.000 0.552 63 I N 4.626 125.343 120.570 0.244 0.000 2.841 63 I HA 0.212 4.383 4.170 0.000 0.000 0.298 63 I C -0.002 176.188 176.117 0.123 0.000 1.304 63 I CA -0.364 61.052 61.300 0.194 0.000 1.019 63 I CB 2.175 40.302 38.000 0.212 0.000 1.282 63 I HN 0.693 nan 8.210 nan 0.000 0.432 64 S N 5.609 121.374 115.700 0.108 0.000 2.593 64 S HA 0.313 4.783 4.470 0.000 0.000 0.269 64 S C 1.035 175.682 174.600 0.078 0.000 1.334 64 S CA -0.234 58.014 58.200 0.080 0.000 1.015 64 S CB 1.295 64.541 63.200 0.076 0.000 0.912 64 S HN 0.774 nan 8.310 nan 0.000 0.541 65 R N 0.888 121.423 120.500 0.059 0.000 2.120 65 R HA -0.053 4.287 4.340 0.000 0.000 0.234 65 R C 2.110 178.481 176.300 0.117 0.000 1.123 65 R CA 1.791 57.937 56.100 0.076 0.000 0.975 65 R CB -1.133 29.190 30.300 0.039 0.000 0.866 65 R HN 0.749 nan 8.270 nan 0.000 0.446 66 T N 1.117 115.717 114.554 0.077 0.000 2.812 66 T HA -0.105 4.246 4.350 0.000 0.000 0.264 66 T C 1.746 176.481 174.700 0.058 0.000 1.042 66 T CA 1.046 63.178 62.100 0.055 0.000 1.140 66 T CB -0.036 68.854 68.868 0.037 0.000 0.870 66 T HN 0.324 nan 8.240 nan 0.000 0.445 67 Q N -0.044 119.812 119.800 0.094 0.000 2.230 67 Q HA 0.057 4.398 4.340 0.000 0.000 0.202 67 Q C 1.895 177.968 176.000 0.121 0.000 0.963 67 Q CA 0.913 56.804 55.803 0.147 0.000 0.866 67 Q CB -0.305 28.530 28.738 0.161 0.000 0.931 67 Q HN 0.571 nan 8.270 nan 0.000 0.452 68 F N 1.470 121.352 119.950 -0.114 0.000 2.084 68 F HA -0.231 4.296 4.527 0.000 0.000 0.296 68 F C 2.305 178.006 175.800 -0.165 0.000 1.111 68 F CA 1.235 59.064 58.000 -0.286 0.000 1.224 68 F CB 0.053 38.865 39.000 -0.313 0.000 0.991 68 F HN -0.038 nan 8.300 nan 0.000 0.471 69 Q N 1.033 120.745 119.800 -0.145 0.000 2.112 69 Q HA -0.254 4.087 4.340 0.000 0.000 0.206 69 Q C 2.168 178.003 176.000 -0.274 0.000 0.987 69 Q CA 2.089 57.758 55.803 -0.223 0.000 0.858 69 Q CB -0.423 28.284 28.738 -0.052 0.000 0.905 69 Q HN 0.527 nan 8.270 nan 0.000 0.420 70 K N -0.706 119.561 120.400 -0.222 0.000 2.025 70 K HA -0.127 4.193 4.320 0.000 0.000 0.207 70 K C 1.105 177.420 176.600 -0.474 0.000 1.049 70 K CA 1.128 57.210 56.287 -0.342 0.000 0.933 70 K CB -0.035 32.248 32.500 -0.362 0.000 0.714 70 K HN 0.199 nan 8.250 nan 0.000 0.438 71 Y N 0.620 120.798 120.300 -0.204 0.000 2.746 71 Y HA 0.185 4.735 4.550 0.000 0.000 0.312 71 Y C 1.608 177.351 175.900 -0.260 0.000 1.117 71 Y CA -0.440 57.571 58.100 -0.148 0.000 1.324 71 Y CB 0.151 38.597 38.460 -0.024 0.000 1.173 71 Y HN -0.003 nan 8.280 nan 0.000 0.529 72 R N 0.733 121.004 120.500 -0.381 0.000 2.096 72 R HA -0.162 4.179 4.340 0.000 0.000 0.235 72 R C 0.667 176.845 176.300 -0.203 0.000 1.127 72 R CA 1.897 57.622 56.100 -0.626 0.000 0.968 72 R CB -0.079 29.815 30.300 -0.676 0.000 0.861 72 R HN 0.340 nan 8.270 nan 0.000 0.440 73 D N 1.043 121.386 120.400 -0.094 0.000 2.378 73 D HA -0.040 4.600 4.640 0.000 0.000 0.222 73 D C 0.467 176.811 176.300 0.073 0.000 0.980 73 D CA 0.529 54.524 54.000 -0.007 0.000 0.907 73 D CB -0.011 40.778 40.800 -0.018 0.000 0.899 73 D HN 0.267 nan 8.370 nan 0.000 0.527 74 L N 2.061 123.374 121.223 0.150 0.000 2.397 74 L HA 0.103 4.443 4.340 0.000 0.000 0.271 74 L C 0.927 177.920 176.870 0.205 0.000 1.148 74 L CA -0.561 54.398 54.840 0.199 0.000 0.825 74 L CB 0.437 42.668 42.059 0.287 0.000 1.117 74 L HN -0.086 nan 8.230 nan 0.000 0.456 75 N N 2.477 121.244 118.700 0.112 0.000 3.331 75 N HA 0.121 4.862 4.740 0.000 0.000 0.303 75 N C -0.726 174.782 175.510 -0.004 0.000 1.326 75 N CA -0.369 52.727 53.050 0.076 0.000 1.207 75 N CB 0.134 38.654 38.487 0.056 0.000 1.477 75 N HN 0.432 nan 8.380 nan 0.000 0.541 76 K N 0.625 120.959 120.400 -0.110 0.000 2.267 76 K HA 0.318 4.638 4.320 0.000 0.000 0.246 76 K C -0.222 176.101 176.600 -0.462 0.000 0.954 76 K CA -0.732 55.336 56.287 -0.365 0.000 0.824 76 K CB 1.406 33.528 32.500 -0.629 0.000 1.167 76 K HN 0.158 nan 8.250 nan 0.000 0.431 77 N N 2.009 120.527 118.700 -0.304 0.000 2.406 77 N HA 0.128 4.868 4.740 0.000 0.000 0.265 77 N C -0.785 174.614 175.510 -0.185 0.000 1.203 77 N CA 0.412 53.384 53.050 -0.130 0.000 0.945 77 N CB -0.085 38.388 38.487 -0.024 0.000 1.165 77 N HN 0.292 nan 8.380 nan 0.000 0.485 78 F N 1.654 121.720 119.950 0.193 0.000 2.443 78 F HA 0.418 4.945 4.527 0.000 0.000 0.335 78 F C 0.459 176.354 175.800 0.158 0.000 1.104 78 F CA -0.995 57.110 58.000 0.175 0.000 1.013 78 F CB 1.472 40.592 39.000 0.201 0.000 1.136 78 F HN 0.069 nan 8.300 nan 0.000 0.470 79 L N 5.198 126.635 121.223 0.357 0.000 2.298 79 L HA 0.494 4.834 4.340 0.000 0.000 0.284 79 L C -0.712 176.263 176.870 0.175 0.000 1.013 79 L CA -0.383 54.604 54.840 0.244 0.000 0.824 79 L CB 1.166 43.345 42.059 0.199 0.000 1.221 79 L HN 0.486 nan 8.230 nan 0.000 0.418 80 I N 2.401 123.010 120.570 0.065 0.000 2.321 80 I HA 0.408 4.578 4.170 0.000 0.000 0.291 80 I C 0.261 176.376 176.117 -0.004 0.000 0.998 80 I CA -0.117 61.163 61.300 -0.034 0.000 1.227 80 I CB 1.748 39.587 38.000 -0.269 0.000 1.368 80 I HN 0.470 nan 8.210 nan 0.000 0.466 81 T N 2.309 116.877 114.554 0.023 0.000 2.907 81 T HA 0.305 4.655 4.350 0.000 0.000 0.292 81 T C 0.797 175.508 174.700 0.019 0.000 1.043 81 T CA -0.314 61.800 62.100 0.023 0.000 1.003 81 T CB 1.688 70.581 68.868 0.042 0.000 1.084 81 T HN 0.695 nan 8.240 nan 0.000 0.483 82 S N 1.949 117.655 115.700 0.009 0.000 2.492 82 S HA 0.281 4.751 4.470 0.000 0.000 0.218 82 S C 0.542 175.149 174.600 0.011 0.000 1.016 82 S CA -0.202 58.004 58.200 0.009 0.000 0.916 82 S CB -0.187 63.013 63.200 -0.000 0.000 0.791 82 S HN 0.765 nan 8.310 nan 0.000 0.513 83 E N 1.774 121.980 120.200 0.009 0.000 2.405 83 E HA 0.301 4.651 4.350 0.000 0.000 0.253 83 E C -0.278 176.335 176.600 0.022 0.000 1.257 83 E CA -0.321 56.083 56.400 0.008 0.000 0.960 83 E CB 0.350 30.048 29.700 -0.004 0.000 1.077 83 E HN 0.244 nan 8.360 nan 0.000 0.512 84 S N 1.038 116.748 115.700 0.017 0.000 2.515 84 S HA 0.021 4.491 4.470 0.000 0.000 0.285 84 S C -1.813 172.811 174.600 0.039 0.000 1.265 84 S CA -1.295 56.922 58.200 0.028 0.000 1.079 84 S CB 0.338 63.547 63.200 0.014 0.000 0.877 84 S HN 0.221 nan 8.310 nan 0.000 0.493 85 P HA -0.124 nan 4.420 nan 0.000 0.217 85 P C 1.622 178.948 177.300 0.044 0.000 1.148 85 P CA 1.011 64.188 63.100 0.128 0.000 0.834 85 P CB 0.047 31.877 31.700 0.217 0.000 0.783 86 S N -1.348 114.320 115.700 -0.054 0.000 2.383 86 S HA -0.123 4.347 4.470 0.000 0.000 0.227 86 S C 1.786 176.280 174.600 -0.176 0.000 1.026 86 S CA 0.755 58.739 58.200 -0.360 0.000 0.981 86 S CB -0.968 62.109 63.200 -0.206 0.000 0.818 86 S HN -0.021 nan 8.310 nan 0.000 0.472 87 L N 1.395 122.577 121.223 -0.069 0.000 2.056 87 L HA 0.037 4.377 4.340 0.000 0.000 0.207 87 L C 2.269 179.121 176.870 -0.030 0.000 1.078 87 L CA 1.393 56.208 54.840 -0.042 0.000 0.749 87 L CB -0.407 41.635 42.059 -0.028 0.000 0.901 87 L HN 0.209 nan 8.230 nan 0.000 0.433 88 V N -0.717 119.194 119.914 -0.004 0.000 2.515 88 V HA -0.289 3.831 4.120 0.000 0.000 0.250 88 V C 2.215 178.328 176.094 0.033 0.000 1.058 88 V CA 1.909 64.219 62.300 0.016 0.000 1.064 88 V CB -0.839 31.014 31.823 0.049 0.000 0.675 88 V HN 0.544 nan 8.190 nan 0.000 0.461 89 F N 1.021 120.883 119.950 -0.146 0.000 2.234 89 F HA -0.170 4.357 4.527 0.000 0.000 0.299 89 F C 2.408 178.124 175.800 -0.139 0.000 1.087 89 F CA 1.878 59.772 58.000 -0.177 0.000 1.340 89 F CB -0.114 38.574 39.000 -0.520 0.000 1.031 89 F HN 0.125 nan 8.300 nan 0.000 0.500 90 Q N 1.010 120.745 119.800 -0.109 0.000 2.124 90 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 90 Q C 2.037 177.948 176.000 -0.149 0.000 0.977 90 Q CA 1.853 57.573 55.803 -0.139 0.000 0.850 90 Q CB -0.181 28.524 28.738 -0.055 0.000 0.901 90 Q HN 0.406 nan 8.270 nan 0.000 0.429 91 K N -1.100 119.242 120.400 -0.097 0.000 2.057 91 K HA -0.119 4.201 4.320 0.000 0.000 0.207 91 K C 2.193 178.773 176.600 -0.034 0.000 1.049 91 K CA 1.392 57.663 56.287 -0.026 0.000 0.931 91 K CB -0.189 32.311 32.500 0.000 0.000 0.714 91 K HN 0.283 nan 8.250 nan 0.000 0.440 92 C N 0.545 119.767 119.300 -0.130 0.000 2.453 92 C HA -0.055 4.406 4.460 0.000 0.000 0.277 92 C C 2.430 177.302 174.990 -0.195 0.000 1.262 92 C CA 0.013 58.918 59.018 -0.188 0.000 1.718 92 C CB -0.784 26.878 27.740 -0.130 0.000 2.031 92 C HN 0.459 nan 8.230 nan 0.000 0.480 93 L N 1.775 122.809 121.223 -0.315 0.000 2.051 93 L HA -0.203 4.137 4.340 0.000 0.000 0.214 93 L C 2.252 179.082 176.870 -0.066 0.000 1.076 93 L CA 1.984 56.696 54.840 -0.214 0.000 0.758 93 L CB -1.028 40.827 42.059 -0.340 0.000 0.890 93 L HN 0.391 nan 8.230 nan 0.000 0.433 94 E N -1.018 119.119 120.200 -0.106 0.000 2.274 94 E HA -0.146 4.204 4.350 0.000 0.000 0.194 94 E C 2.299 178.818 176.600 -0.135 0.000 0.996 94 E CA 0.723 57.074 56.400 -0.081 0.000 0.840 94 E CB -0.138 29.526 29.700 -0.061 0.000 0.772 94 E HN 0.516 nan 8.360 nan 0.000 0.491 95 L N -0.352 120.700 121.223 -0.286 0.000 2.083 95 L HA -0.163 4.177 4.340 0.000 0.000 0.209 95 L C 1.633 178.256 176.870 -0.412 0.000 1.083 95 L CA 1.006 55.533 54.840 -0.520 0.000 0.752 95 L CB -0.115 41.343 42.059 -1.002 0.000 0.899 95 L HN 0.181 nan 8.230 nan 0.000 0.433 96 F N -0.560 119.364 119.950 -0.042 0.000 2.188 96 F HA 0.113 4.640 4.527 0.000 0.000 0.289 96 F C 1.132 176.926 175.800 -0.010 0.000 1.082 96 F CA 0.175 58.181 58.000 0.011 0.000 1.282 96 F CB 0.037 39.044 39.000 0.012 0.000 1.060 96 F HN -0.216 nan 8.300 nan 0.000 0.493 97 I N 0.759 121.427 120.570 0.163 0.000 2.347 97 I HA 0.166 4.336 4.170 0.000 0.000 0.283 97 I C 0.300 176.434 176.117 0.027 0.000 1.058 97 I CA -0.483 60.865 61.300 0.080 0.000 1.202 97 I CB 0.820 38.861 38.000 0.069 0.000 1.386 97 I HN -0.087 nan 8.210 nan 0.000 0.475 98 T N 6.493 121.056 114.554 0.015 0.000 2.916 98 T HA 0.309 4.659 4.350 0.000 0.000 0.303 98 T C -1.942 172.758 174.700 0.001 0.000 1.025 98 T CA -0.868 61.230 62.100 -0.003 0.000 1.142 98 T CB 0.450 69.314 68.868 -0.006 0.000 0.947 98 T HN 0.305 nan 8.240 nan 0.000 0.544 99 P HA 0.505 nan 4.420 nan 0.000 0.276 99 P C -1.105 176.197 177.300 0.002 0.000 1.252 99 P CA -0.622 62.474 63.100 -0.006 0.000 0.802 99 P CB 0.632 32.321 31.700 -0.019 0.000 1.035 100 V N -2.771 117.149 119.914 0.009 0.000 2.971 100 V HA 0.600 4.720 4.120 0.000 0.000 0.309 100 V C -0.863 175.255 176.094 0.040 0.000 1.130 100 V CA -0.814 61.497 62.300 0.019 0.000 0.964 100 V CB 2.404 34.237 31.823 0.017 0.000 1.029 100 V HN 0.345 nan 8.190 nan 0.000 0.427 101 D N 1.659 122.090 120.400 0.052 0.000 2.440 101 D HA 0.369 5.009 4.640 0.000 0.000 0.258 101 D C 1.376 177.727 176.300 0.084 0.000 1.092 101 D CA 0.357 54.414 54.000 0.096 0.000 1.016 101 D CB 2.226 43.097 40.800 0.118 0.000 1.141 101 D HN 0.837 nan 8.370 nan 0.000 0.552 102 S N -0.301 115.488 115.700 0.148 0.000 2.383 102 S HA -0.056 4.415 4.470 0.000 0.000 0.229 102 S C 1.531 176.065 174.600 -0.110 0.000 1.030 102 S CA 1.194 59.479 58.200 0.141 0.000 1.002 102 S CB -0.181 63.239 63.200 0.365 0.000 0.829 102 S HN 0.887 nan 8.310 nan 0.000 0.467 103 G N -0.009 108.708 108.800 -0.139 0.000 2.134 103 G HA2 -0.169 3.792 3.960 0.000 0.000 0.209 103 G HA3 -0.169 3.792 3.960 0.000 0.000 0.209 103 G C -0.197 174.390 174.900 -0.523 0.000 0.993 103 G CA -0.101 44.799 45.100 -0.333 0.000 0.669 103 G HN 0.532 nan 8.290 nan 0.000 0.519 104 F N 1.452 121.428 119.950 0.044 0.000 2.363 104 F HA 0.447 4.975 4.527 0.000 0.000 0.366 104 F C -1.960 173.872 175.800 0.053 0.000 1.083 104 F CA -2.182 55.849 58.000 0.052 0.000 1.176 104 F CB 1.642 40.635 39.000 -0.012 0.000 1.432 104 F HN -0.122 nan 8.300 nan 0.000 0.482 105 P HA 0.345 nan 4.420 nan 0.000 0.275 105 P C 0.718 178.071 177.300 0.088 0.000 1.228 105 P CA 0.300 63.463 63.100 0.106 0.000 0.786 105 P CB 1.018 32.757 31.700 0.065 0.000 0.927 106 G N 2.407 111.242 108.800 0.057 0.000 2.564 106 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 106 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 106 G C -0.405 174.494 174.900 -0.001 0.000 1.242 106 G CA -0.235 44.876 45.100 0.018 0.000 0.951 106 G HN 0.584 nan 8.290 nan 0.000 0.564 107 I N 1.782 122.339 120.570 -0.022 0.000 2.308 107 I HA 0.205 4.376 4.170 0.000 0.000 0.293 107 I C 0.974 177.080 176.117 -0.018 0.000 1.078 107 I CA -0.494 60.785 61.300 -0.035 0.000 1.292 107 I CB 0.913 38.876 38.000 -0.061 0.000 1.423 107 I HN 0.526 nan 8.210 nan 0.000 0.493 108 H N 9.219 128.233 119.070 -0.093 0.000 2.764 108 H HA 0.099 4.656 4.556 0.000 0.000 0.341 108 H C -1.545 173.708 175.328 -0.124 0.000 1.072 108 H CA -1.198 54.787 56.048 -0.105 0.000 1.444 108 H CB 1.558 31.213 29.762 -0.179 0.000 1.458 108 H HN 0.387 nan 8.280 nan 0.000 0.572 109 P HA -0.220 nan 4.420 nan 0.000 0.220 109 P C 1.197 178.381 177.300 -0.194 0.000 1.155 109 P CA 2.466 65.336 63.100 -0.384 0.000 0.880 109 P CB -0.195 31.220 31.700 -0.475 0.000 0.790 110 T N -4.190 110.306 114.554 -0.098 0.000 3.169 110 T HA 0.419 4.769 4.350 0.000 0.000 0.250 110 T C 0.813 175.504 174.700 -0.014 0.000 1.111 110 T CA -0.075 62.004 62.100 -0.035 0.000 1.010 110 T CB -0.606 68.105 68.868 -0.263 0.000 0.984 110 T HN 0.127 nan 8.240 nan 0.000 0.537 111 A N 1.064 123.876 122.820 -0.013 0.000 2.407 111 A HA 0.590 4.911 4.320 0.000 0.000 0.248 111 A C 0.034 177.616 177.584 -0.003 0.000 1.082 111 A CA -0.477 51.551 52.037 -0.016 0.000 0.785 111 A CB 0.453 19.430 19.000 -0.038 0.000 1.020 111 A HN 0.361 nan 8.150 nan 0.000 0.489 112 V N 3.508 123.428 119.914 0.012 0.000 2.370 112 V HA 0.410 4.530 4.120 0.000 0.000 0.283 112 V C -0.374 175.717 176.094 -0.005 0.000 1.023 112 V CA -0.015 62.290 62.300 0.008 0.000 0.857 112 V CB 0.906 32.747 31.823 0.030 0.000 0.985 112 V HN 0.660 nan 8.190 nan 0.000 0.443 113 I N 4.352 124.909 120.570 -0.022 0.000 2.439 113 I HA 0.367 4.537 4.170 0.000 0.000 0.285 113 I C 0.046 176.150 176.117 -0.023 0.000 1.021 113 I CA -0.619 60.667 61.300 -0.023 0.000 1.091 113 I CB 1.417 39.387 38.000 -0.051 0.000 1.242 113 I HN 0.578 nan 8.210 nan 0.000 0.439 114 H N 7.937 126.958 119.070 -0.082 0.000 2.964 114 H HA 0.064 4.620 4.556 0.000 0.000 0.328 114 H C -1.746 173.505 175.328 -0.129 0.000 1.030 114 H CA -0.777 55.212 56.048 -0.098 0.000 1.445 114 H CB 1.505 31.201 29.762 -0.110 0.000 1.449 114 H HN 0.368 nan 8.280 nan 0.000 0.581 115 P HA -0.186 nan 4.420 nan 0.000 0.218 115 P C 1.382 178.607 177.300 -0.125 0.000 1.152 115 P CA 2.433 65.406 63.100 -0.210 0.000 0.857 115 P CB 0.022 31.559 31.700 -0.271 0.000 0.787 116 T N -4.118 110.405 114.554 -0.051 0.000 3.085 116 T HA 0.242 4.592 4.350 0.000 0.000 0.263 116 T C 0.924 175.437 174.700 -0.312 0.000 1.127 116 T CA 0.203 62.133 62.100 -0.284 0.000 1.103 116 T CB -0.661 67.764 68.868 -0.739 0.000 0.921 116 T HN 0.058 nan 8.240 nan 0.000 0.510 117 A N 1.164 123.891 122.820 -0.155 0.000 2.351 117 A HA 0.647 4.967 4.320 0.000 0.000 0.257 117 A C -0.012 177.497 177.584 -0.125 0.000 1.087 117 A CA -0.668 51.290 52.037 -0.132 0.000 0.798 117 A CB 0.018 18.968 19.000 -0.084 0.000 1.033 117 A HN 0.568 nan 8.150 nan 0.000 0.488 118 I N 2.505 122.987 120.570 -0.146 0.000 2.362 118 I HA 0.283 4.453 4.170 0.000 0.000 0.289 118 I C -0.814 175.099 176.117 -0.340 0.000 0.994 118 I CA -0.336 60.829 61.300 -0.226 0.000 1.158 118 I CB 1.357 39.221 38.000 -0.227 0.000 1.315 118 I HN 0.351 nan 8.210 nan 0.000 0.451 119 I N 6.015 126.438 120.570 -0.246 0.000 2.362 119 I HA 0.360 4.530 4.170 0.000 0.000 0.289 119 I C 0.607 176.609 176.117 -0.192 0.000 0.994 119 I CA -0.565 60.607 61.300 -0.215 0.000 1.158 119 I CB 1.139 39.054 38.000 -0.141 0.000 1.315 119 I HN 0.550 nan 8.210 nan 0.000 0.451 120 E N 4.193 124.280 120.200 -0.188 0.000 4.517 120 E HA 0.121 4.471 4.350 0.000 0.000 0.408 120 E C -0.449 176.104 176.600 -0.079 0.000 1.456 120 E CA -0.190 56.145 56.400 -0.110 0.000 2.449 120 E CB 0.354 30.020 29.700 -0.058 0.000 1.556 120 E HN 0.668 nan 8.360 nan 0.000 0.781 121 D N -2.591 117.786 120.400 -0.039 0.000 2.340 121 D HA 0.192 4.832 4.640 0.000 0.000 0.251 121 D C -0.558 175.747 176.300 0.009 0.000 1.080 121 D CA -0.492 53.473 54.000 -0.059 0.000 0.971 121 D CB 0.309 41.111 40.800 0.002 0.000 1.137 121 D HN 0.411 nan 8.370 nan 0.000 0.475 122 H N -2.714 116.340 119.070 -0.028 0.000 2.740 122 H HA -0.178 4.378 4.556 0.000 0.000 0.306 122 H C -0.023 175.293 175.328 -0.020 0.000 1.096 122 H CA 0.817 56.858 56.048 -0.013 0.000 1.155 122 H CB -1.506 28.259 29.762 0.005 0.000 1.367 122 H HN 0.358 nan 8.280 nan 0.000 0.387 123 V N -0.251 119.675 119.914 0.020 0.000 2.567 123 V HA 0.400 4.520 4.120 0.000 0.000 0.289 123 V C 0.358 176.428 176.094 -0.041 0.000 1.049 123 V CA -0.337 61.952 62.300 -0.018 0.000 0.969 123 V CB 1.629 33.417 31.823 -0.058 0.000 0.995 123 V HN 0.493 nan 8.190 nan 0.000 0.471 124 C N 8.098 127.355 119.300 -0.072 0.000 2.281 124 C HA 0.702 5.162 4.460 0.000 0.000 0.325 124 C C -0.334 174.507 174.990 -0.248 0.000 1.282 124 C CA -0.735 58.209 59.018 -0.124 0.000 1.640 124 C CB -1.070 26.617 27.740 -0.089 0.000 2.288 124 C HN 0.863 nan 8.230 nan 0.000 0.507 125 I N 6.226 126.686 120.570 -0.183 0.000 2.382 125 I HA 0.351 4.521 4.170 0.000 0.000 0.286 125 I C 0.290 176.306 176.117 -0.167 0.000 1.002 125 I CA -0.074 61.108 61.300 -0.197 0.000 1.135 125 I CB 1.343 39.267 38.000 -0.127 0.000 1.288 125 I HN 0.677 nan 8.210 nan 0.000 0.448 126 E N 6.867 126.927 120.200 -0.234 0.000 2.342 126 E HA 0.271 4.621 4.350 0.000 0.000 0.257 126 E C -2.300 174.127 176.600 -0.289 0.000 1.150 126 E CA -1.753 54.511 56.400 -0.226 0.000 0.926 126 E CB 0.383 29.962 29.700 -0.201 0.000 1.074 126 E HN 0.253 nan 8.360 nan 0.000 0.449 127 P HA -0.181 nan 4.420 nan 0.000 0.263 127 P C -0.879 176.179 177.300 -0.404 0.000 1.162 127 P CA 1.162 63.790 63.100 -0.787 0.000 0.758 127 P CB -0.095 30.894 31.700 -1.186 0.000 0.773 128 Y N -1.524 118.702 120.300 -0.124 0.000 4.538 128 Y HA -0.308 4.242 4.550 0.000 0.000 0.225 128 Y C 1.000 176.861 175.900 -0.065 0.000 1.074 128 Y CA -0.041 58.012 58.100 -0.078 0.000 1.942 128 Y CB -2.091 36.319 38.460 -0.083 0.000 1.618 128 Y HN 0.435 nan 8.280 nan 0.000 0.642 129 A N 0.427 123.259 122.820 0.021 0.000 2.371 129 A HA 0.599 4.919 4.320 0.000 0.000 0.257 129 A C 0.031 177.623 177.584 0.014 0.000 1.089 129 A CA -0.167 51.871 52.037 0.001 0.000 0.794 129 A CB 0.625 19.593 19.000 -0.053 0.000 1.029 129 A HN 0.201 nan 8.150 nan 0.000 0.488 130 V N 2.917 122.839 119.914 0.014 0.000 2.487 130 V HA 0.403 4.523 4.120 0.000 0.000 0.298 130 V C -0.503 175.594 176.094 0.005 0.000 1.028 130 V CA -0.463 61.847 62.300 0.018 0.000 0.860 130 V CB 1.638 33.478 31.823 0.028 0.000 0.991 130 V HN 0.628 nan 8.190 nan 0.000 0.427 131 V N 4.069 123.985 119.914 0.002 0.000 2.334 131 V HA 0.350 4.470 4.120 0.000 0.000 0.281 131 V C 0.269 176.367 176.094 0.007 0.000 1.016 131 V CA -0.501 61.795 62.300 -0.007 0.000 0.832 131 V CB 1.221 33.028 31.823 -0.027 0.000 0.999 131 V HN 0.985 nan 8.190 nan 0.000 0.439 132 C N 3.811 123.103 119.300 -0.013 0.000 2.553 132 C HA 0.348 4.809 4.460 0.000 0.000 0.345 132 C C 1.008 175.908 174.990 -0.150 0.000 1.369 132 C CA -0.723 58.264 59.018 -0.052 0.000 2.447 132 C CB 0.539 28.250 27.740 -0.048 0.000 2.358 132 C HN 0.996 nan 8.230 nan 0.000 0.676 133 Q N 1.080 120.644 119.800 -0.394 0.000 2.333 133 Q HA -0.062 4.278 4.340 0.000 0.000 0.299 133 Q C 0.105 175.863 176.000 -0.403 0.000 1.067 133 Q CA 0.492 55.918 55.803 -0.629 0.000 0.943 133 Q CB -0.041 28.195 28.738 -0.837 0.000 1.233 133 Q HN 0.873 nan 8.270 nan 0.000 0.401 134 H N -0.812 118.026 119.070 -0.386 0.000 2.731 134 H HA -0.230 4.326 4.556 0.000 0.000 0.305 134 H C -0.077 175.056 175.328 -0.325 0.000 1.132 134 H CA 0.771 56.550 56.048 -0.448 0.000 1.148 134 H CB -1.688 27.507 29.762 -0.945 0.000 1.379 134 H HN 0.765 nan 8.280 nan 0.000 0.398 135 A N 0.418 123.166 122.820 -0.121 0.000 2.272 135 A HA 0.467 4.787 4.320 0.000 0.000 0.275 135 A C 0.271 177.877 177.584 0.036 0.000 1.096 135 A CA -0.295 51.727 52.037 -0.024 0.000 0.822 135 A CB 1.050 20.033 19.000 -0.029 0.000 1.088 135 A HN 0.469 nan 8.150 nan 0.000 0.495 136 H N 0.367 119.421 119.070 -0.025 0.000 2.840 136 H HA 0.466 5.022 4.556 0.000 0.000 0.340 136 H C -1.921 173.393 175.328 -0.022 0.000 1.004 136 H CA -0.314 55.721 56.048 -0.020 0.000 1.288 136 H CB 1.557 31.316 29.762 -0.005 0.000 1.607 136 H HN 0.320 nan 8.280 nan 0.000 0.522 137 V N 5.147 124.967 119.914 -0.156 0.000 2.333 137 V HA 0.287 4.407 4.120 0.000 0.000 0.274 137 V C 1.200 177.269 176.094 -0.042 0.000 1.028 137 V CA -0.339 61.924 62.300 -0.062 0.000 0.851 137 V CB 1.069 32.832 31.823 -0.099 0.000 1.000 137 V HN 0.898 nan 8.190 nan 0.000 0.456 138 G N 3.920 112.775 108.800 0.093 0.000 2.664 138 G HA2 0.256 4.216 3.960 0.000 0.000 0.242 138 G HA3 0.256 4.216 3.960 0.000 0.000 0.242 138 G C 0.468 175.362 174.900 -0.011 0.000 1.225 138 G CA 0.040 45.194 45.100 0.089 0.000 0.849 138 G HN 0.927 nan 8.290 nan 0.000 0.581 139 S N -0.240 115.443 115.700 -0.028 0.000 2.537 139 S HA 0.403 4.873 4.470 0.000 0.000 0.286 139 S C 1.032 175.535 174.600 -0.161 0.000 1.299 139 S CA 0.453 58.615 58.200 -0.063 0.000 1.067 139 S CB 0.998 64.173 63.200 -0.041 0.000 0.864 139 S HN 2.411 nan 8.310 nan 0.000 0.494 140 A N 1.192 123.971 122.820 -0.068 0.000 2.800 140 A HA -0.146 4.175 4.320 0.000 0.000 0.292 140 A C 0.514 178.086 177.584 -0.020 0.000 1.474 140 A CA 0.246 52.260 52.037 -0.038 0.000 0.744 140 A CB -2.631 16.311 19.000 -0.098 0.000 1.044 140 A HN 0.983 nan 8.150 nan 0.000 0.489 141 C N 0.850 120.136 119.300 -0.024 0.000 2.382 141 C HA 0.683 5.143 4.460 0.000 0.000 0.363 141 C C 0.612 175.576 174.990 -0.043 0.000 1.213 141 C CA -0.226 58.782 59.018 -0.017 0.000 2.363 141 C CB 1.014 28.732 27.740 -0.036 0.000 2.397 141 C HN 0.692 nan 8.230 nan 0.000 0.573 142 H N 3.347 122.270 119.070 -0.244 0.000 2.646 142 H HA 0.447 5.003 4.556 0.000 0.000 0.328 142 H C -1.196 173.894 175.328 -0.397 0.000 0.998 142 H CA -0.467 55.316 56.048 -0.443 0.000 1.225 142 H CB 0.726 29.869 29.762 -1.032 0.000 1.457 142 H HN 0.448 nan 8.280 nan 0.000 0.505 143 I N 4.688 124.942 120.570 -0.525 0.000 2.330 143 I HA 0.204 4.374 4.170 0.000 0.000 0.289 143 I C 1.358 177.248 176.117 -0.379 0.000 1.001 143 I CA -0.429 60.682 61.300 -0.315 0.000 1.193 143 I CB 0.719 38.603 38.000 -0.193 0.000 1.345 143 I HN 0.619 nan 8.210 nan 0.000 0.461 144 G N 4.364 113.077 108.800 -0.144 0.000 2.636 144 G HA2 0.228 4.189 3.960 0.000 0.000 0.246 144 G HA3 0.228 4.189 3.960 0.000 0.000 0.246 144 G C 0.079 174.959 174.900 -0.034 0.000 1.216 144 G CA -0.293 44.802 45.100 -0.009 0.000 0.854 144 G HN 0.606 nan 8.290 nan 0.000 0.572 145 S N -0.487 115.206 115.700 -0.010 0.000 2.558 145 S HA 0.355 4.825 4.470 0.000 0.000 0.293 145 S C 1.517 176.126 174.600 0.015 0.000 1.292 145 S CA 0.911 59.088 58.200 -0.038 0.000 1.063 145 S CB 0.723 63.898 63.200 -0.042 0.000 0.831 145 S HN 1.939 nan 8.310 nan 0.000 0.499 146 G N 2.827 111.645 108.800 0.029 0.000 2.233 146 G HA2 -0.265 3.695 3.960 0.000 0.000 0.270 146 G HA3 -0.265 3.695 3.960 0.000 0.000 0.270 146 G C 0.129 175.051 174.900 0.035 0.000 1.011 146 G CA 0.376 45.507 45.100 0.051 0.000 0.762 146 G HN 0.666 nan 8.290 nan 0.000 0.511 147 S N -1.184 114.529 115.700 0.022 0.000 2.586 147 S HA 0.616 5.086 4.470 0.000 0.000 0.274 147 S C 0.391 175.001 174.600 0.015 0.000 1.281 147 S CA -0.443 57.771 58.200 0.023 0.000 1.035 147 S CB 2.213 65.424 63.200 0.018 0.000 0.962 147 S HN 0.669 nan 8.310 nan 0.000 0.512 148 V N 4.021 123.948 119.914 0.021 0.000 2.417 148 V HA 0.411 4.531 4.120 0.000 0.000 0.291 148 V C -0.479 175.625 176.094 0.017 0.000 1.024 148 V CA -0.721 61.590 62.300 0.018 0.000 0.861 148 V CB 1.181 33.018 31.823 0.023 0.000 0.985 148 V HN 0.682 nan 8.190 nan 0.000 0.436 149 I N 4.505 125.080 120.570 0.009 0.000 2.347 149 I HA 0.388 4.558 4.170 0.000 0.000 0.283 149 I C 1.113 177.237 176.117 0.012 0.000 1.058 149 I CA 0.090 61.396 61.300 0.010 0.000 1.202 149 I CB 0.582 38.581 38.000 -0.001 0.000 1.386 149 I HN 0.713 nan 8.210 nan 0.000 0.475 150 G N 4.289 113.103 108.800 0.024 0.000 2.699 150 G HA2 0.344 4.304 3.960 0.000 0.000 0.246 150 G HA3 0.344 4.304 3.960 0.000 0.000 0.246 150 G C 0.358 175.279 174.900 0.034 0.000 1.219 150 G CA -0.275 44.843 45.100 0.030 0.000 0.866 150 G HN 0.801 nan 8.290 nan 0.000 0.572 151 A N -0.656 122.192 122.820 0.047 0.000 2.531 151 A HA 0.385 4.705 4.320 0.000 0.000 0.236 151 A C 0.452 178.146 177.584 0.184 0.000 1.062 151 A CA 0.571 52.646 52.037 0.064 0.000 0.760 151 A CB -0.491 18.593 19.000 0.140 0.000 0.995 151 A HN 1.350 nan 8.150 nan 0.000 0.501 152 Y N 0.376 120.702 120.300 0.044 0.000 4.819 152 Y HA -0.258 4.292 4.550 0.000 0.000 0.230 152 Y C 1.133 177.052 175.900 0.032 0.000 1.009 152 Y CA 1.146 59.273 58.100 0.046 0.000 1.971 152 Y CB -2.088 36.382 38.460 0.016 0.000 1.587 152 Y HN 0.553 nan 8.280 nan 0.000 0.587 153 S N 0.516 116.292 115.700 0.127 0.000 2.565 153 S HA 0.517 4.988 4.470 0.000 0.000 0.274 153 S C 0.512 175.156 174.600 0.073 0.000 1.309 153 S CA -0.065 58.185 58.200 0.083 0.000 1.043 153 S CB 1.157 64.393 63.200 0.060 0.000 0.939 153 S HN 0.310 nan 8.310 nan 0.000 0.504 154 T N -0.461 114.130 114.554 0.061 0.000 2.824 154 T HA 0.644 4.995 4.350 0.000 0.000 0.282 154 T C -0.670 174.063 174.700 0.054 0.000 0.993 154 T CA -0.775 61.367 62.100 0.069 0.000 0.967 154 T CB 0.991 69.879 68.868 0.033 0.000 0.960 154 T HN 0.238 nan 8.240 nan 0.000 0.441 155 V N 2.691 122.650 119.914 0.075 0.000 2.384 155 V HA 0.714 4.834 4.120 0.000 0.000 0.287 155 V C 1.147 177.280 176.094 0.065 0.000 1.020 155 V CA -0.715 61.618 62.300 0.056 0.000 0.850 155 V CB 1.311 33.158 31.823 0.040 0.000 0.987 155 V HN 1.217 nan 8.190 nan 0.000 0.436 156 G N 3.436 112.262 108.800 0.044 0.000 2.634 156 G HA2 0.369 4.330 3.960 0.000 0.000 0.255 156 G HA3 0.369 4.330 3.960 0.000 0.000 0.255 156 G C 0.072 174.991 174.900 0.031 0.000 1.205 156 G CA -0.448 44.674 45.100 0.036 0.000 0.884 156 G HN 0.919 nan 8.290 nan 0.000 0.549 157 E N -0.804 119.400 120.200 0.007 0.000 2.418 157 E HA 0.014 4.364 4.350 0.000 0.000 0.261 157 E C -0.068 176.530 176.600 -0.005 0.000 1.070 157 E CA -0.223 56.133 56.400 -0.075 0.000 0.931 157 E CB 0.223 29.839 29.700 -0.140 0.000 0.954 157 E HN 0.653 nan 8.360 nan 0.000 0.439 158 H N -0.785 118.318 119.070 0.055 0.000 3.329 158 H HA -0.167 4.389 4.556 0.000 0.000 0.245 158 H C -0.464 174.916 175.328 0.087 0.000 1.099 158 H CA 1.030 57.118 56.048 0.066 0.000 1.186 158 H CB -1.784 28.009 29.762 0.053 0.000 1.243 158 H HN 0.455 nan 8.280 nan 0.000 0.319 159 S N -0.150 115.639 115.700 0.149 0.000 2.562 159 S HA 0.229 4.699 4.470 0.000 0.000 0.281 159 S C -0.046 174.645 174.600 0.151 0.000 1.333 159 S CA -0.289 57.991 58.200 0.134 0.000 1.052 159 S CB 0.775 64.026 63.200 0.084 0.000 0.884 159 S HN 0.320 nan 8.310 nan 0.000 0.506 160 Y N 3.901 124.220 120.300 0.030 0.000 2.338 160 Y HA 0.446 4.996 4.550 0.000 0.000 0.328 160 Y C -0.865 175.002 175.900 -0.056 0.000 0.965 160 Y CA -0.993 57.094 58.100 -0.023 0.000 1.208 160 Y CB 0.461 38.846 38.460 -0.124 0.000 1.132 160 Y HN 0.410 nan 8.280 nan 0.000 0.469 161 I N 6.148 126.720 120.570 0.002 0.000 2.321 161 I HA 0.216 4.386 4.170 0.000 0.000 0.291 161 I C 0.248 176.407 176.117 0.069 0.000 0.998 161 I CA -0.593 60.744 61.300 0.062 0.000 1.227 161 I CB 0.589 38.609 38.000 0.033 0.000 1.368 161 I HN 0.708 nan 8.210 nan 0.000 0.466 162 H N 6.320 125.543 119.070 0.255 0.000 2.597 162 H HA 0.255 4.811 4.556 0.000 0.000 0.370 162 H C -2.058 173.361 175.328 0.151 0.000 1.281 162 H CA -0.735 55.461 56.048 0.247 0.000 1.422 162 H CB 0.173 30.055 29.762 0.201 0.000 1.524 162 H HN 0.361 nan 8.280 nan 0.000 0.607 163 P HA -0.013 nan 4.420 nan 0.000 0.270 163 P C -0.483 176.889 177.300 0.120 0.000 1.223 163 P CA -0.078 63.115 63.100 0.156 0.000 0.785 163 P CB 0.513 32.299 31.700 0.144 0.000 0.923 164 R N -1.362 119.186 120.500 0.080 0.000 3.109 164 R HA -0.136 4.204 4.340 0.000 0.000 0.241 164 R C -0.939 175.400 176.300 0.065 0.000 0.882 164 R CA 0.388 56.525 56.100 0.061 0.000 0.604 164 R CB -2.708 27.622 30.300 0.051 0.000 1.040 164 R HN 0.267 nan 8.270 nan 0.000 0.480 165 V N 1.007 120.962 119.914 0.069 0.000 2.483 165 V HA 0.319 4.439 4.120 0.000 0.000 0.295 165 V C 0.622 176.746 176.094 0.049 0.000 1.035 165 V CA -0.730 61.610 62.300 0.067 0.000 0.896 165 V CB 2.351 34.225 31.823 0.086 0.000 0.986 165 V HN 0.085 nan 8.190 nan 0.000 0.447 166 V N 6.345 126.286 119.914 0.045 0.000 2.318 166 V HA 0.386 4.506 4.120 0.000 0.000 0.271 166 V C -0.047 176.071 176.094 0.039 0.000 1.030 166 V CA -0.457 61.866 62.300 0.038 0.000 0.844 166 V CB 1.212 33.056 31.823 0.034 0.000 1.015 166 V HN 0.552 nan 8.190 nan 0.000 0.460 167 I N 5.905 126.497 120.570 0.037 0.000 2.291 167 I HA 0.404 4.575 4.170 0.000 0.000 0.290 167 I C 0.897 177.037 176.117 0.038 0.000 1.050 167 I CA -0.153 61.169 61.300 0.038 0.000 1.245 167 I CB 0.695 38.716 38.000 0.035 0.000 1.405 167 I HN 0.534 nan 8.210 nan 0.000 0.478 168 R N 4.129 124.654 120.500 0.042 0.000 2.783 168 R HA 0.118 4.458 4.340 0.000 0.000 0.276 168 R C 0.694 177.026 176.300 0.053 0.000 1.223 168 R CA -0.502 55.626 56.100 0.046 0.000 1.173 168 R CB 0.586 30.915 30.300 0.049 0.000 1.157 168 R HN 0.586 nan 8.270 nan 0.000 0.600 169 E N 1.651 121.888 120.200 0.062 0.000 2.404 169 E HA -0.061 4.289 4.350 0.000 0.000 0.261 169 E C -0.572 176.075 176.600 0.077 0.000 1.074 169 E CA -0.102 56.347 56.400 0.082 0.000 0.917 169 E CB 0.406 30.161 29.700 0.091 0.000 0.965 169 E HN 0.390 nan 8.360 nan 0.000 0.433 170 R N -0.270 120.290 120.500 0.100 0.000 3.059 170 R HA -0.112 4.228 4.340 0.000 0.000 0.251 170 R C -1.072 175.246 176.300 0.029 0.000 0.886 170 R CA 0.560 56.701 56.100 0.068 0.000 0.634 170 R CB -1.606 28.714 30.300 0.033 0.000 1.282 170 R HN 0.394 nan 8.270 nan 0.000 0.487 171 V N 0.666 120.599 119.914 0.032 0.000 2.577 171 V HA 0.254 4.374 4.120 0.000 0.000 0.303 171 V C -0.008 176.089 176.094 0.005 0.000 1.042 171 V CA -0.569 61.737 62.300 0.010 0.000 0.872 171 V CB 2.121 33.959 31.823 0.025 0.000 0.998 171 V HN 0.343 nan 8.190 nan 0.000 0.423 172 S N 5.802 121.489 115.700 -0.021 0.000 2.420 172 S HA 0.602 5.072 4.470 0.000 0.000 0.313 172 S C -0.486 174.109 174.600 -0.009 0.000 1.079 172 S CA -0.578 57.610 58.200 -0.019 0.000 1.104 172 S CB 0.004 63.175 63.200 -0.048 0.000 0.969 172 S HN 0.462 nan 8.310 nan 0.000 0.471 173 I N 4.866 125.441 120.570 0.008 0.000 2.336 173 I HA 0.353 4.524 4.170 0.000 0.000 0.292 173 I C 1.354 177.480 176.117 0.015 0.000 0.991 173 I CA -0.428 60.882 61.300 0.016 0.000 1.227 173 I CB 0.486 38.504 38.000 0.030 0.000 1.366 173 I HN 0.687 nan 8.210 nan 0.000 0.466 174 G N 6.334 115.142 108.800 0.013 0.000 2.570 174 G HA2 0.221 4.181 3.960 0.000 0.000 0.276 174 G HA3 0.221 4.181 3.960 0.000 0.000 0.276 174 G C 0.010 174.929 174.900 0.031 0.000 1.346 174 G CA -0.609 44.499 45.100 0.013 0.000 1.034 174 G HN 0.581 nan 8.290 nan 0.000 0.512 175 K N -0.609 119.812 120.400 0.035 0.000 2.237 175 K HA 0.361 4.681 4.320 0.000 0.000 0.270 175 K C 0.670 177.315 176.600 0.075 0.000 1.015 175 K CA -0.267 56.055 56.287 0.058 0.000 0.949 175 K CB 0.942 33.479 32.500 0.061 0.000 0.976 175 K HN 0.580 nan 8.250 nan 0.000 0.472 176 R N -1.133 119.434 120.500 0.111 0.000 3.953 176 R HA -0.188 4.152 4.340 0.000 0.000 0.448 176 R C -0.253 176.104 176.300 0.096 0.000 1.016 176 R CA 0.771 56.941 56.100 0.117 0.000 1.398 176 R CB -1.852 28.500 30.300 0.087 0.000 2.021 176 R HN 0.398 nan 8.270 nan 0.000 0.538 177 V N 2.450 122.413 119.914 0.082 0.000 2.644 177 V HA -0.032 4.088 4.120 0.000 0.000 0.305 177 V C 0.902 177.058 176.094 0.105 0.000 1.053 177 V CA 1.141 63.486 62.300 0.075 0.000 1.186 177 V CB 0.395 32.254 31.823 0.059 0.000 0.895 177 V HN 0.124 nan 8.190 nan 0.000 0.490 178 I N 6.333 126.965 120.570 0.104 0.000 2.362 178 I HA 0.485 4.655 4.170 0.000 0.000 0.289 178 I C -0.324 175.887 176.117 0.156 0.000 0.994 178 I CA -0.294 61.091 61.300 0.143 0.000 1.158 178 I CB 1.512 39.582 38.000 0.117 0.000 1.315 178 I HN 0.433 nan 8.210 nan 0.000 0.451 179 I N 5.782 126.474 120.570 0.204 0.000 2.389 179 I HA 0.263 4.433 4.170 0.000 0.000 0.288 179 I C 0.001 176.318 176.117 0.334 0.000 0.999 179 I CA -0.883 60.537 61.300 0.200 0.000 1.129 179 I CB 1.409 39.492 38.000 0.138 0.000 1.288 179 I HN 0.480 nan 8.210 nan 0.000 0.444 180 Q N 6.051 125.986 119.800 0.225 0.000 2.492 180 Q HA 0.291 4.631 4.340 0.000 0.000 0.238 180 Q C -2.233 173.841 176.000 0.123 0.000 1.045 180 Q CA -1.611 54.264 55.803 0.120 0.000 0.934 180 Q CB 0.021 28.752 28.738 -0.011 0.000 1.276 180 Q HN 0.293 nan 8.270 nan 0.000 0.521 181 P HA 0.001 nan 4.420 nan 0.000 0.269 181 P C 0.506 177.843 177.300 0.061 0.000 1.217 181 P CA 1.030 64.184 63.100 0.090 0.000 0.783 181 P CB 0.292 32.020 31.700 0.047 0.000 0.898 182 G N 0.123 108.961 108.800 0.063 0.000 2.184 182 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 182 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 182 G C 0.492 175.417 174.900 0.042 0.000 0.975 182 G CA 0.151 45.278 45.100 0.044 0.000 0.642 182 G HN 0.863 nan 8.290 nan 0.000 0.536 183 A N -0.444 122.408 122.820 0.052 0.000 2.445 183 A HA 0.600 4.921 4.320 0.000 0.000 0.242 183 A C 0.365 177.975 177.584 0.044 0.000 1.075 183 A CA 0.713 52.779 52.037 0.048 0.000 0.777 183 A CB 0.900 19.935 19.000 0.059 0.000 1.013 183 A HN 1.198 nan 8.150 nan 0.000 0.493 184 V N 4.367 124.304 119.914 0.037 0.000 2.376 184 V HA 0.299 4.419 4.120 0.000 0.000 0.287 184 V C -0.604 175.513 176.094 0.037 0.000 1.015 184 V CA -0.405 61.917 62.300 0.037 0.000 0.834 184 V CB 1.087 32.929 31.823 0.032 0.000 1.001 184 V HN 0.654 nan 8.190 nan 0.000 0.428 185 I N 3.978 124.572 120.570 0.040 0.000 2.355 185 I HA 0.618 4.788 4.170 0.000 0.000 0.288 185 I C 1.025 177.167 176.117 0.041 0.000 0.999 185 I CA -0.141 61.183 61.300 0.039 0.000 1.163 185 I CB 0.663 38.685 38.000 0.037 0.000 1.316 185 I HN 0.883 nan 8.210 nan 0.000 0.454 186 G N 4.413 113.241 108.800 0.046 0.000 2.167 186 G HA2 -0.197 3.763 3.960 0.000 0.000 0.194 186 G HA3 -0.197 3.763 3.960 0.000 0.000 0.194 186 G C 0.191 175.127 174.900 0.059 0.000 1.027 186 G CA 0.108 45.241 45.100 0.054 0.000 0.717 186 G HN 0.769 nan 8.290 nan 0.000 0.501 187 S N -1.040 114.693 115.700 0.056 0.000 2.593 187 S HA 0.531 5.001 4.470 0.000 0.000 0.269 187 S C 1.016 175.649 174.600 0.055 0.000 1.334 187 S CA -0.186 58.045 58.200 0.053 0.000 1.015 187 S CB 1.424 64.652 63.200 0.047 0.000 0.912 187 S HN 0.865 nan 8.310 nan 0.000 0.541 188 C N 2.451 121.770 119.300 0.033 0.000 2.642 188 C HA 0.528 4.989 4.460 0.000 0.000 0.420 188 C C 1.597 176.516 174.990 -0.118 0.000 1.349 188 C CA -0.257 58.734 59.018 -0.046 0.000 1.821 188 C CB -1.189 26.527 27.740 -0.040 0.000 2.637 188 C HN 0.997 nan 8.230 nan 0.000 0.605 189 G N 1.404 110.019 108.800 -0.309 0.000 2.539 189 G HA2 0.400 4.360 3.960 0.000 0.000 0.258 189 G HA3 0.400 4.360 3.960 0.000 0.000 0.258 189 G C -0.636 174.056 174.900 -0.348 0.000 1.202 189 G CA -0.335 44.672 45.100 -0.155 0.000 0.851 189 G HN 0.648 nan 8.290 nan 0.000 0.556 190 F N 1.664 121.520 119.950 -0.156 0.000 2.464 190 F HA 0.528 5.055 4.527 0.000 0.000 0.353 190 F C 0.717 176.379 175.800 -0.230 0.000 1.191 190 F CA -0.498 57.425 58.000 -0.127 0.000 1.147 190 F CB 0.485 39.537 39.000 0.087 0.000 1.294 190 F HN 0.463 nan 8.300 nan 0.000 0.583 191 G N 5.031 113.362 108.800 -0.783 0.000 2.733 191 G HA2 0.521 4.481 3.960 0.000 0.000 0.289 191 G HA3 0.521 4.481 3.960 0.000 0.000 0.289 191 G C -2.180 172.147 174.900 -0.955 0.000 1.473 191 G CA -0.446 44.304 45.100 -0.583 0.000 1.123 191 G HN 0.395 nan 8.290 nan 0.000 0.544 192 Y N 0.602 120.794 120.300 -0.179 0.000 2.544 192 Y HA 0.506 5.056 4.550 0.000 0.000 0.342 192 Y C -0.126 175.764 175.900 -0.017 0.000 1.062 192 Y CA -1.142 56.893 58.100 -0.108 0.000 1.023 192 Y CB 2.615 40.987 38.460 -0.147 0.000 1.308 192 Y HN 0.390 nan 8.280 nan 0.000 0.457 193 V N 2.283 122.300 119.914 0.171 0.000 2.383 193 V HA 0.286 4.406 4.120 0.000 0.000 0.275 193 V C -0.183 176.016 176.094 0.175 0.000 1.036 193 V CA -0.614 61.766 62.300 0.134 0.000 0.889 193 V CB 1.145 33.015 31.823 0.078 0.000 0.985 193 V HN 0.841 nan 8.190 nan 0.000 0.459 194 T N 4.307 118.968 114.554 0.179 0.000 2.729 194 T HA 0.252 4.602 4.350 0.000 0.000 0.296 194 T C 0.574 175.317 174.700 0.072 0.000 0.928 194 T CA -0.256 61.935 62.100 0.153 0.000 1.045 194 T CB 0.635 69.629 68.868 0.209 0.000 0.902 194 T HN 0.905 nan 8.240 nan 0.000 0.500 195 S N 2.433 118.166 115.700 0.055 0.000 2.589 195 S HA 0.354 4.824 4.470 0.000 0.000 0.265 195 S C 1.286 175.924 174.600 0.063 0.000 1.342 195 S CA -0.577 57.690 58.200 0.111 0.000 1.005 195 S CB 0.524 63.860 63.200 0.226 0.000 0.909 195 S HN 0.785 nan 8.310 nan 0.000 0.555 196 A N 0.762 123.576 122.820 -0.010 0.000 2.233 196 A HA 0.393 4.714 4.320 0.000 0.000 0.230 196 A C 0.212 177.470 177.584 -0.544 0.000 1.347 196 A CA -0.094 51.795 52.037 -0.246 0.000 1.087 196 A CB -1.352 17.457 19.000 -0.317 0.000 0.871 196 A HN 0.794 nan 8.150 nan 0.000 0.519 197 F N -2.604 117.317 119.950 -0.048 0.000 2.912 197 F HA 0.361 4.888 4.527 0.000 0.000 0.357 197 F C 1.688 177.440 175.800 -0.081 0.000 1.003 197 F CA 0.437 58.404 58.000 -0.054 0.000 1.132 197 F CB 0.586 39.553 39.000 -0.054 0.000 1.055 197 F HN 0.363 nan 8.300 nan 0.000 0.572 198 G N 0.771 109.595 108.800 0.039 0.000 2.179 198 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 198 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 198 G C 0.038 174.738 174.900 -0.333 0.000 0.990 198 G CA -0.449 44.594 45.100 -0.094 0.000 0.646 198 G HN 0.320 nan 8.290 nan 0.000 0.517 199 Q N 0.835 120.497 119.800 -0.229 0.000 2.259 199 Q HA 0.509 4.850 4.340 0.000 0.000 0.249 199 Q C -0.493 175.283 176.000 -0.374 0.000 0.914 199 Q CA -0.496 55.121 55.803 -0.311 0.000 0.904 199 Q CB 0.883 29.553 28.738 -0.113 0.000 1.213 199 Q HN 0.546 nan 8.270 nan 0.000 0.428 200 H N 1.866 120.923 119.070 -0.021 0.000 2.504 200 H HA 0.266 4.822 4.556 0.000 0.000 0.322 200 H C -0.447 174.897 175.328 0.026 0.000 1.055 200 H CA -0.547 55.481 56.048 -0.034 0.000 1.231 200 H CB 1.071 30.704 29.762 -0.215 0.000 1.417 200 H HN 0.230 nan 8.280 nan 0.000 0.472 201 K N 2.329 122.862 120.400 0.222 0.000 2.172 201 K HA 0.065 4.385 4.320 0.000 0.000 0.276 201 K C -0.505 176.311 176.600 0.360 0.000 1.013 201 K CA -0.764 55.653 56.287 0.217 0.000 0.913 201 K CB 0.736 33.313 32.500 0.129 0.000 1.055 201 K HN 0.679 nan 8.250 nan 0.000 0.461 202 H N 4.003 123.220 119.070 0.246 0.000 2.955 202 H HA 0.163 4.719 4.556 0.000 0.000 0.290 202 H C -0.611 174.740 175.328 0.037 0.000 1.047 202 H CA 0.081 56.248 56.048 0.198 0.000 1.484 202 H CB 0.024 29.885 29.762 0.165 0.000 1.501 202 H HN 0.344 nan 8.280 nan 0.000 0.521 203 L N 6.165 127.044 121.223 -0.572 0.000 2.260 203 L HA 0.271 4.611 4.340 0.000 0.000 0.289 203 L C 0.366 176.882 176.870 -0.591 0.000 1.057 203 L CA -0.644 53.936 54.840 -0.433 0.000 0.811 203 L CB 0.841 42.753 42.059 -0.245 0.000 1.184 203 L HN 0.586 nan 8.230 nan 0.000 0.429 204 K N 3.089 123.294 120.400 -0.325 0.000 2.368 204 K HA 0.197 4.518 4.320 0.000 0.000 0.282 204 K C -0.441 176.207 176.600 0.081 0.000 1.035 204 K CA -0.146 56.081 56.287 -0.099 0.000 0.973 204 K CB 0.404 32.920 32.500 0.026 0.000 0.957 204 K HN 0.516 nan 8.250 nan 0.000 0.474 205 H N 3.300 122.318 119.070 -0.088 0.000 2.556 205 H HA 0.143 4.699 4.556 0.000 0.000 0.310 205 H C 0.389 175.725 175.328 0.013 0.000 1.057 205 H CA -0.412 55.611 56.048 -0.043 0.000 1.264 205 H CB 0.977 30.707 29.762 -0.054 0.000 1.404 205 H HN 0.391 nan 8.280 nan 0.000 0.462 206 L N 2.610 123.885 121.223 0.088 0.000 2.766 206 L HA 0.218 4.558 4.340 0.000 0.000 0.242 206 L C 1.552 178.473 176.870 0.085 0.000 1.136 206 L CA -0.098 54.788 54.840 0.075 0.000 0.933 206 L CB 0.701 42.790 42.059 0.050 0.000 1.241 206 L HN 0.590 nan 8.230 nan 0.000 0.522 207 G N 0.226 109.079 108.800 0.088 0.000 2.634 207 G HA2 0.211 4.171 3.960 0.000 0.000 0.255 207 G HA3 0.211 4.171 3.960 0.000 0.000 0.255 207 G C -0.165 174.841 174.900 0.177 0.000 1.205 207 G CA -0.322 44.861 45.100 0.140 0.000 0.884 207 G HN 0.032 nan 8.290 nan 0.000 0.549 208 K N -1.602 118.969 120.400 0.284 0.000 2.209 208 K HA 0.589 4.909 4.320 0.000 0.000 0.238 208 K C -0.743 175.882 176.600 0.043 0.000 1.028 208 K CA -0.609 55.700 56.287 0.037 0.000 0.935 208 K CB 1.721 34.034 32.500 -0.311 0.000 1.162 208 K HN 0.167 nan 8.250 nan 0.000 0.485 209 V N 2.262 122.164 119.914 -0.020 0.000 2.483 209 V HA 0.344 4.464 4.120 0.000 0.000 0.297 209 V C -0.820 175.245 176.094 -0.048 0.000 1.027 209 V CA -0.689 61.607 62.300 -0.007 0.000 0.855 209 V CB 1.330 33.165 31.823 0.021 0.000 0.995 209 V HN 0.520 nan 8.190 nan 0.000 0.424 210 I N 6.093 126.632 120.570 -0.052 0.000 2.328 210 I HA 0.430 4.600 4.170 0.000 0.000 0.287 210 I C -0.652 175.446 176.117 -0.031 0.000 1.012 210 I CA -0.392 60.872 61.300 -0.060 0.000 1.195 210 I CB 1.238 39.188 38.000 -0.083 0.000 1.350 210 I HN 0.313 nan 8.210 nan 0.000 0.464 211 I N 6.422 126.979 120.570 -0.023 0.000 2.321 211 I HA 0.350 4.520 4.170 0.000 0.000 0.291 211 I C 0.676 176.783 176.117 -0.017 0.000 0.998 211 I CA -0.412 60.879 61.300 -0.014 0.000 1.227 211 I CB 0.833 38.834 38.000 0.002 0.000 1.368 211 I HN 0.629 nan 8.210 nan 0.000 0.466 212 E N 3.684 123.868 120.200 -0.026 0.000 2.790 212 E HA 0.213 4.564 4.350 0.000 0.000 0.256 212 E C -0.806 175.784 176.600 -0.017 0.000 1.246 212 E CA -0.837 55.546 56.400 -0.028 0.000 1.041 212 E CB 0.783 30.455 29.700 -0.047 0.000 1.272 212 E HN 0.396 nan 8.360 nan 0.000 0.603 213 D N 1.290 121.680 120.400 -0.015 0.000 2.414 213 D HA 0.028 4.668 4.640 0.000 0.000 0.242 213 D C -0.204 176.096 176.300 -0.000 0.000 1.129 213 D CA 0.557 54.559 54.000 0.003 0.000 0.885 213 D CB 0.304 41.110 40.800 0.011 0.000 1.198 213 D HN 0.339 nan 8.370 nan 0.000 0.437 214 D N -0.451 119.962 120.400 0.022 0.000 3.059 214 D HA -0.163 4.478 4.640 0.000 0.000 0.220 214 D C -0.339 175.969 176.300 0.014 0.000 1.169 214 D CA 0.450 54.466 54.000 0.026 0.000 0.902 214 D CB -1.066 39.755 40.800 0.035 0.000 1.116 214 D HN 0.120 nan 8.370 nan 0.000 0.417 215 V N 0.734 120.651 119.914 0.005 0.000 2.649 215 V HA 0.179 4.300 4.120 0.000 0.000 0.292 215 V C 0.785 176.892 176.094 0.023 0.000 1.055 215 V CA 0.324 62.624 62.300 -0.001 0.000 1.023 215 V CB 1.709 33.525 31.823 -0.013 0.000 0.992 215 V HN -0.010 nan 8.190 nan 0.000 0.480 216 E N 3.794 124.008 120.200 0.023 0.000 2.238 216 E HA 0.670 5.020 4.350 0.000 0.000 0.267 216 E C -1.297 175.324 176.600 0.034 0.000 0.887 216 E CA -0.669 55.755 56.400 0.039 0.000 0.769 216 E CB 2.637 32.360 29.700 0.038 0.000 1.187 216 E HN 0.508 nan 8.360 nan 0.000 0.416 217 I N 1.515 122.114 120.570 0.049 0.000 2.466 217 I HA 0.342 4.513 4.170 0.000 0.000 0.289 217 I C 0.552 176.696 176.117 0.045 0.000 1.026 217 I CA -0.678 60.646 61.300 0.041 0.000 1.078 217 I CB 2.015 40.041 38.000 0.043 0.000 1.249 217 I HN 0.539 nan 8.210 nan 0.000 0.429 218 G N 3.496 112.314 108.800 0.029 0.000 2.651 218 G HA2 0.541 4.501 3.960 0.000 0.000 0.260 218 G HA3 0.541 4.501 3.960 0.000 0.000 0.260 218 G C -0.033 174.880 174.900 0.021 0.000 1.216 218 G CA -0.416 44.696 45.100 0.020 0.000 0.913 218 G HN 0.796 nan 8.290 nan 0.000 0.535 219 A N 0.050 122.874 122.820 0.008 0.000 2.462 219 A HA 0.365 4.686 4.320 0.000 0.000 0.243 219 A C 1.107 178.699 177.584 0.013 0.000 1.076 219 A CA 0.150 52.192 52.037 0.008 0.000 0.773 219 A CB -0.109 18.886 19.000 -0.008 0.000 1.010 219 A HN 0.944 nan 8.150 nan 0.000 0.493 220 N N -0.021 118.691 118.700 0.020 0.000 2.661 220 N HA -0.140 4.600 4.740 0.000 0.000 0.249 220 N C -0.025 175.494 175.510 0.015 0.000 1.142 220 N CA 1.723 54.784 53.050 0.018 0.000 0.727 220 N CB -1.550 36.944 38.487 0.012 0.000 1.099 220 N HN 0.718 nan 8.380 nan 0.000 0.558 221 T N 0.786 115.351 114.554 0.018 0.000 2.897 221 T HA 0.363 4.714 4.350 0.000 0.000 0.294 221 T C 0.768 175.479 174.700 0.018 0.000 1.004 221 T CA 0.020 62.129 62.100 0.015 0.000 1.106 221 T CB 0.991 69.869 68.868 0.016 0.000 0.949 221 T HN 0.306 nan 8.240 nan 0.000 0.520 222 T N 1.430 115.993 114.554 0.014 0.000 2.786 222 T HA 0.693 5.044 4.350 0.000 0.000 0.283 222 T C -0.399 174.312 174.700 0.019 0.000 0.992 222 T CA -0.804 61.307 62.100 0.018 0.000 0.954 222 T CB 0.257 69.134 68.868 0.015 0.000 0.934 222 T HN 0.418 nan 8.240 nan 0.000 0.440 223 I N 3.019 123.605 120.570 0.027 0.000 2.355 223 I HA 0.350 4.520 4.170 0.000 0.000 0.288 223 I C -0.417 175.727 176.117 0.045 0.000 0.999 223 I CA -0.885 60.432 61.300 0.028 0.000 1.163 223 I CB 1.467 39.481 38.000 0.023 0.000 1.316 223 I HN 0.577 nan 8.210 nan 0.000 0.454 224 D N 5.582 126.019 120.400 0.061 0.000 2.283 224 D HA 0.263 4.904 4.640 0.000 0.000 0.248 224 D C 0.095 176.465 176.300 0.117 0.000 1.072 224 D CA -0.350 53.709 54.000 0.097 0.000 0.929 224 D CB 1.042 41.927 40.800 0.141 0.000 1.182 224 D HN 0.467 nan 8.370 nan 0.000 0.433 225 R N -0.029 120.556 120.500 0.141 0.000 2.500 225 R HA 0.657 4.997 4.340 0.000 0.000 0.275 225 R C 0.605 177.039 176.300 0.223 0.000 1.051 225 R CA -0.955 55.237 56.100 0.153 0.000 1.088 225 R CB 0.486 30.867 30.300 0.135 0.000 1.063 225 R HN 0.282 nan 8.270 nan 0.000 0.511 226 G N 0.871 109.748 108.800 0.128 0.000 2.636 226 G HA2 0.013 3.974 3.960 0.000 0.000 0.246 226 G HA3 0.013 3.974 3.960 0.000 0.000 0.246 226 G C 0.140 174.960 174.900 -0.134 0.000 1.216 226 G CA -0.715 44.395 45.100 0.016 0.000 0.854 226 G HN 0.748 nan 8.290 nan 0.000 0.572 227 R N 0.328 120.576 120.500 -0.419 0.000 2.073 227 R HA -0.019 4.322 4.340 0.000 0.000 0.229 227 R C 1.643 177.922 176.300 -0.036 0.000 1.120 227 R CA 2.092 57.872 56.100 -0.533 0.000 0.967 227 R CB -0.110 29.931 30.300 -0.432 0.000 0.862 227 R HN 0.736 nan 8.270 nan 0.000 0.436 228 F N -2.447 117.395 119.950 -0.180 0.000 2.411 228 F HA 0.437 4.964 4.527 0.000 0.000 0.286 228 F C 0.804 176.493 175.800 -0.185 0.000 0.858 228 F CA -0.882 57.035 58.000 -0.139 0.000 1.080 228 F CB -0.224 38.700 39.000 -0.127 0.000 0.961 228 F HN -0.375 nan 8.300 nan 0.000 0.742 229 K N 1.002 120.949 120.400 -0.755 0.000 2.525 229 K HA 0.265 4.586 4.320 0.000 0.000 0.262 229 K C -0.488 175.800 176.600 -0.520 0.000 1.049 229 K CA -0.154 55.717 56.287 -0.694 0.000 0.961 229 K CB -0.073 32.054 32.500 -0.622 0.000 1.258 229 K HN 0.201 nan 8.250 nan 0.000 0.501 230 H N -0.912 118.069 119.070 -0.148 0.000 2.670 230 H HA 0.327 4.883 4.556 0.000 0.000 0.361 230 H C -0.552 174.727 175.328 -0.082 0.000 1.169 230 H CA -0.670 55.325 56.048 -0.088 0.000 1.198 230 H CB 1.343 31.073 29.762 -0.055 0.000 1.700 230 H HN 0.261 nan 8.280 nan 0.000 0.542 231 S N 1.374 117.130 115.700 0.093 0.000 2.422 231 S HA 0.401 4.872 4.470 0.000 0.000 0.308 231 S C -0.009 174.605 174.600 0.024 0.000 1.097 231 S CA -0.718 57.499 58.200 0.029 0.000 1.099 231 S CB 0.612 63.828 63.200 0.026 0.000 0.976 231 S HN 0.266 nan 8.310 nan 0.000 0.471 232 V N 3.764 123.680 119.914 0.004 0.000 2.555 232 V HA 0.522 4.643 4.120 0.000 0.000 0.302 232 V C -0.446 175.632 176.094 -0.026 0.000 1.038 232 V CA -0.767 61.528 62.300 -0.008 0.000 0.887 232 V CB 1.858 33.680 31.823 -0.003 0.000 0.991 232 V HN 0.640 nan 8.190 nan 0.000 0.434 233 V N 5.195 125.090 119.914 -0.031 0.000 2.349 233 V HA 0.477 4.597 4.120 0.000 0.000 0.284 233 V C 0.293 176.351 176.094 -0.059 0.000 1.014 233 V CA -0.749 61.525 62.300 -0.044 0.000 0.826 233 V CB 1.064 32.868 31.823 -0.032 0.000 1.009 233 V HN 0.828 nan 8.190 nan 0.000 0.431 234 R N 1.967 122.417 120.500 -0.084 0.000 2.583 234 R HA 0.367 4.707 4.340 0.000 0.000 0.268 234 R C 0.265 176.468 176.300 -0.161 0.000 1.101 234 R CA -0.778 55.256 56.100 -0.110 0.000 1.180 234 R CB 0.962 31.193 30.300 -0.116 0.000 1.128 234 R HN 0.658 nan 8.270 nan 0.000 0.568 235 E N 0.159 120.250 120.200 -0.181 0.000 2.829 235 E HA -0.205 4.145 4.350 0.000 0.000 0.264 235 E C 0.791 177.156 176.600 -0.392 0.000 0.922 235 E CA 1.447 57.713 56.400 -0.224 0.000 0.960 235 E CB 0.179 29.756 29.700 -0.205 0.000 0.918 235 E HN 0.838 nan 8.360 nan 0.000 0.497 236 G N 2.903 111.581 108.800 -0.204 0.000 2.267 236 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 236 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 236 G C 0.379 175.241 174.900 -0.063 0.000 0.998 236 G CA 0.307 45.347 45.100 -0.100 0.000 0.620 236 G HN 0.539 nan 8.290 nan 0.000 0.529 237 S N 1.866 117.491 115.700 -0.126 0.000 2.549 237 S HA 0.451 4.921 4.470 0.000 0.000 0.286 237 S C 0.232 174.815 174.600 -0.027 0.000 1.314 237 S CA 0.207 58.361 58.200 -0.077 0.000 1.062 237 S CB 0.885 64.029 63.200 -0.093 0.000 0.865 237 S HN 0.382 nan 8.310 nan 0.000 0.498 238 K N 3.269 123.664 120.400 -0.008 0.000 2.394 238 K HA 0.483 4.803 4.320 0.000 0.000 0.260 238 K C -0.686 175.917 176.600 0.005 0.000 0.967 238 K CA -0.213 56.078 56.287 0.007 0.000 0.855 238 K CB 1.375 33.886 32.500 0.019 0.000 1.101 238 K HN 0.482 nan 8.250 nan 0.000 0.433 239 I N 1.438 122.012 120.570 0.007 0.000 2.412 239 I HA 0.184 4.354 4.170 0.000 0.000 0.296 239 I C 0.639 176.763 176.117 0.012 0.000 0.987 239 I CA -0.698 60.605 61.300 0.007 0.000 1.180 239 I CB 1.446 39.448 38.000 0.004 0.000 1.340 239 I HN 0.458 nan 8.210 nan 0.000 0.455 240 D N 3.765 124.171 120.400 0.010 0.000 2.478 240 D HA 0.201 4.841 4.640 0.000 0.000 0.274 240 D C -0.114 176.191 176.300 0.009 0.000 1.234 240 D CA -0.303 53.703 54.000 0.010 0.000 1.069 240 D CB 0.685 41.492 40.800 0.011 0.000 1.113 240 D HN 0.328 nan 8.370 nan 0.000 0.571 241 N N 0.134 118.838 118.700 0.007 0.000 2.340 241 N HA 0.041 4.782 4.740 0.000 0.000 0.236 241 N C 0.047 175.560 175.510 0.005 0.000 1.296 241 N CA -0.221 52.832 53.050 0.005 0.000 0.896 241 N CB 0.094 38.582 38.487 0.002 0.000 1.127 241 N HN 0.315 nan 8.380 nan 0.000 0.442 242 L N -0.826 120.400 121.223 0.005 0.000 3.678 242 L HA -0.189 4.151 4.340 0.000 0.000 0.425 242 L C -0.956 175.913 176.870 -0.001 0.000 1.240 242 L CA 0.607 55.448 54.840 0.002 0.000 0.876 242 L CB -2.123 39.936 42.059 0.001 0.000 1.766 242 L HN 0.283 nan 8.230 nan 0.000 0.917 243 V N -0.241 119.673 119.914 0.001 0.000 2.483 243 V HA 0.561 4.681 4.120 0.000 0.000 0.295 243 V C 0.509 176.600 176.094 -0.005 0.000 1.035 243 V CA -0.687 61.612 62.300 -0.002 0.000 0.896 243 V CB 1.964 33.786 31.823 -0.000 0.000 0.986 243 V HN 0.422 nan 8.190 nan 0.000 0.447 244 Q N 4.654 124.447 119.800 -0.012 0.000 2.314 244 Q HA 0.473 4.813 4.340 0.000 0.000 0.259 244 Q C -1.258 174.732 176.000 -0.017 0.000 0.951 244 Q CA -0.182 55.612 55.803 -0.015 0.000 0.909 244 Q CB 1.165 29.887 28.738 -0.026 0.000 1.236 244 Q HN 0.571 nan 8.270 nan 0.000 0.444 245 I N 4.046 124.611 120.570 -0.010 0.000 2.405 245 I HA 0.495 4.665 4.170 0.000 0.000 0.280 245 I C 0.208 176.319 176.117 -0.009 0.000 1.027 245 I CA -0.670 60.620 61.300 -0.018 0.000 1.161 245 I CB 0.285 38.278 38.000 -0.012 0.000 1.300 245 I HN 0.806 nan 8.210 nan 0.000 0.463 246 A N 6.951 129.750 122.820 -0.036 0.000 2.346 246 A HA 0.238 4.558 4.320 0.000 0.000 0.255 246 A C 0.613 178.175 177.584 -0.037 0.000 1.113 246 A CA -0.190 51.835 52.037 -0.020 0.000 0.798 246 A CB 0.014 18.955 19.000 -0.098 0.000 1.073 246 A HN 0.802 nan 8.150 nan 0.000 0.502 247 H N -0.942 118.152 119.070 0.041 0.000 2.897 247 H HA 0.135 4.691 4.556 0.000 0.000 0.347 247 H C -0.306 174.998 175.328 -0.039 0.000 1.068 247 H CA 0.917 56.990 56.048 0.042 0.000 1.426 247 H CB 0.103 29.950 29.762 0.141 0.000 1.410 247 H HN 0.727 nan 8.280 nan 0.000 0.597 248 Q N -0.454 119.317 119.800 -0.049 0.000 2.481 248 Q HA -0.145 4.195 4.340 0.000 0.000 0.272 248 Q C -0.851 175.047 176.000 -0.170 0.000 1.157 248 Q CA 0.691 56.407 55.803 -0.144 0.000 0.935 248 Q CB -1.422 27.203 28.738 -0.189 0.000 1.338 248 Q HN 0.473 nan 8.270 nan 0.000 0.494 249 V N 1.050 120.884 119.914 -0.134 0.000 2.439 249 V HA 0.221 4.341 4.120 0.000 0.000 0.282 249 V C 0.497 176.546 176.094 -0.074 0.000 1.039 249 V CA -0.069 62.160 62.300 -0.118 0.000 0.913 249 V CB 1.684 33.442 31.823 -0.109 0.000 0.983 249 V HN 0.149 nan 8.190 nan 0.000 0.460 250 E N 3.367 123.525 120.200 -0.070 0.000 2.145 250 E HA 0.547 4.897 4.350 0.000 0.000 0.270 250 E C -1.346 175.222 176.600 -0.053 0.000 0.906 250 E CA -0.547 55.822 56.400 -0.052 0.000 0.761 250 E CB 2.326 31.999 29.700 -0.046 0.000 1.116 250 E HN 0.435 nan 8.360 nan 0.000 0.408 251 V N 2.502 122.385 119.914 -0.052 0.000 2.459 251 V HA 0.434 4.554 4.120 0.000 0.000 0.295 251 V C 0.830 176.881 176.094 -0.073 0.000 1.029 251 V CA -0.688 61.576 62.300 -0.059 0.000 0.874 251 V CB 1.628 33.419 31.823 -0.054 0.000 0.985 251 V HN 0.818 nan 8.190 nan 0.000 0.438 252 G N 2.919 111.669 108.800 -0.083 0.000 2.553 252 G HA2 0.298 4.259 3.960 0.000 0.000 0.278 252 G HA3 0.298 4.259 3.960 0.000 0.000 0.278 252 G C -0.296 174.505 174.900 -0.166 0.000 1.349 252 G CA -0.469 44.568 45.100 -0.105 0.000 1.037 252 G HN 0.656 nan 8.290 nan 0.000 0.508 253 Q N -0.279 119.390 119.800 -0.218 0.000 2.288 253 Q HA 0.185 4.525 4.340 0.000 0.000 0.254 253 Q C -0.302 175.411 176.000 -0.477 0.000 0.932 253 Q CA -0.451 55.110 55.803 -0.404 0.000 0.902 253 Q CB 0.630 29.147 28.738 -0.368 0.000 1.203 253 Q HN 0.707 nan 8.270 nan 0.000 0.415 254 H N -0.752 118.163 119.070 -0.258 0.000 2.741 254 H HA -0.136 4.420 4.556 0.000 0.000 0.305 254 H C -0.708 174.468 175.328 -0.253 0.000 1.169 254 H CA 0.588 56.465 56.048 -0.284 0.000 1.144 254 H CB -1.727 27.770 29.762 -0.442 0.000 1.397 254 H HN 0.366 nan 8.280 nan 0.000 0.409 255 S N 0.121 115.746 115.700 -0.125 0.000 2.617 255 S HA 0.660 5.130 4.470 0.000 0.000 0.283 255 S C 0.762 175.344 174.600 -0.029 0.000 1.189 255 S CA -0.686 57.471 58.200 -0.073 0.000 1.036 255 S CB 2.062 65.212 63.200 -0.084 0.000 1.014 255 S HN 0.237 nan 8.310 nan 0.000 0.522 256 M N 2.606 122.203 119.600 -0.005 0.000 2.253 256 M HA 0.515 4.995 4.480 0.000 0.000 0.314 256 M C -1.454 174.850 176.300 0.007 0.000 1.019 256 M CA -0.199 55.106 55.300 0.008 0.000 0.932 256 M CB 1.316 33.931 32.600 0.025 0.000 1.606 256 M HN 0.483 nan 8.290 nan 0.000 0.430 257 I N 4.015 124.587 120.570 0.004 0.000 2.382 257 I HA 0.375 4.545 4.170 0.000 0.000 0.285 257 I C -0.235 175.888 176.117 0.010 0.000 1.007 257 I CA -1.004 60.299 61.300 0.004 0.000 1.142 257 I CB 1.242 39.239 38.000 -0.004 0.000 1.289 257 I HN 0.307 nan 8.210 nan 0.000 0.453 258 V N 4.533 124.456 119.914 0.015 0.000 3.051 258 V HA 0.293 4.414 4.120 0.000 0.000 0.306 258 V C 1.162 177.264 176.094 0.013 0.000 1.083 258 V CA -0.626 61.684 62.300 0.017 0.000 1.104 258 V CB 1.078 32.914 31.823 0.023 0.000 1.027 258 V HN 0.873 nan 8.190 nan 0.000 0.483 259 A N 2.017 124.845 122.820 0.012 0.000 2.583 259 A HA 0.159 4.479 4.320 0.000 0.000 0.231 259 A C 0.991 178.580 177.584 0.008 0.000 1.065 259 A CA 0.763 52.806 52.037 0.009 0.000 0.760 259 A CB -0.469 18.537 19.000 0.009 0.000 1.001 259 A HN 1.108 nan 8.150 nan 0.000 0.509 260 Q N -1.889 117.913 119.800 0.004 0.000 2.284 260 Q HA -0.285 4.055 4.340 0.000 0.000 0.205 260 Q C 0.604 176.604 176.000 0.000 0.000 0.682 260 Q CA 0.782 56.586 55.803 0.001 0.000 1.401 260 Q CB -2.346 26.394 28.738 0.003 0.000 1.643 260 Q HN 1.466 nan 8.270 nan 0.000 0.717 261 A N 0.418 123.239 122.820 0.002 0.000 2.366 261 A HA 0.637 4.958 4.320 0.000 0.000 0.249 261 A C 0.668 178.248 177.584 -0.008 0.000 1.084 261 A CA 0.630 52.666 52.037 -0.000 0.000 0.794 261 A CB 0.627 19.629 19.000 0.003 0.000 1.034 261 A HN 0.380 nan 8.150 nan 0.000 0.491 262 G N -0.533 108.260 108.800 -0.012 0.000 2.638 262 G HA2 0.578 4.538 3.960 0.000 0.000 0.302 262 G HA3 0.578 4.538 3.960 0.000 0.000 0.302 262 G C -1.159 173.725 174.900 -0.027 0.000 1.365 262 G CA -0.486 44.602 45.100 -0.020 0.000 0.987 262 G HN 0.647 nan 8.290 nan 0.000 0.495 263 I N 1.904 122.451 120.570 -0.037 0.000 2.439 263 I HA 0.497 4.667 4.170 0.000 0.000 0.285 263 I C 0.781 176.854 176.117 -0.073 0.000 1.021 263 I CA -0.748 60.520 61.300 -0.053 0.000 1.091 263 I CB 1.889 39.854 38.000 -0.058 0.000 1.242 263 I HN 0.639 nan 8.210 nan 0.000 0.439 264 A N 4.419 127.191 122.820 -0.081 0.000 2.262 264 A HA 0.656 4.976 4.320 0.000 0.000 0.273 264 A C 0.790 178.246 177.584 -0.214 0.000 1.202 264 A CA -0.023 51.953 52.037 -0.102 0.000 0.811 264 A CB -0.094 18.868 19.000 -0.064 0.000 1.159 264 A HN 0.795 nan 8.150 nan 0.000 0.505 265 G N -1.107 107.509 108.800 -0.308 0.000 2.380 265 G HA2 0.425 4.386 3.960 0.000 0.000 0.242 265 G HA3 0.425 4.386 3.960 0.000 0.000 0.242 265 G C 0.444 174.969 174.900 -0.625 0.000 1.298 265 G CA 0.666 45.379 45.100 -0.644 0.000 0.878 265 G HN 1.712 nan 8.290 nan 0.000 0.542 266 S N -0.049 115.331 115.700 -0.532 0.000 3.706 266 S HA -0.174 4.296 4.470 0.000 0.000 0.363 266 S C 0.506 174.950 174.600 -0.260 0.000 0.999 266 S CA 1.017 58.998 58.200 -0.365 0.000 1.143 266 S CB -1.665 61.326 63.200 -0.348 0.000 0.902 266 S HN 0.989 nan 8.310 nan 0.000 0.476 267 T N 1.707 116.137 114.554 -0.206 0.000 2.855 267 T HA 0.469 4.819 4.350 0.000 0.000 0.281 267 T C -0.023 174.622 174.700 -0.091 0.000 1.007 267 T CA -0.664 61.360 62.100 -0.127 0.000 1.009 267 T CB 1.222 70.018 68.868 -0.120 0.000 0.983 267 T HN 0.218 nan 8.240 nan 0.000 0.455 268 K N 3.084 123.446 120.400 -0.062 0.000 2.293 268 K HA 0.488 4.808 4.320 0.000 0.000 0.267 268 K C -0.563 176.009 176.600 -0.046 0.000 1.010 268 K CA -0.712 55.544 56.287 -0.050 0.000 0.875 268 K CB 1.050 33.529 32.500 -0.036 0.000 1.106 268 K HN 0.354 nan 8.250 nan 0.000 0.450 269 I N 2.928 123.468 120.570 -0.049 0.000 2.331 269 I HA 0.199 4.369 4.170 0.000 0.000 0.292 269 I C 1.228 177.318 176.117 -0.045 0.000 0.998 269 I CA -0.224 61.048 61.300 -0.046 0.000 1.267 269 I CB 0.830 38.801 38.000 -0.048 0.000 1.386 269 I HN 0.718 nan 8.210 nan 0.000 0.476 270 G N 6.535 115.314 108.800 -0.036 0.000 2.529 270 G HA2 0.095 4.056 3.960 0.000 0.000 0.277 270 G HA3 0.095 4.056 3.960 0.000 0.000 0.277 270 G C 0.205 175.067 174.900 -0.062 0.000 1.383 270 G CA -0.554 44.527 45.100 -0.032 0.000 1.050 270 G HN 0.668 nan 8.290 nan 0.000 0.526 271 N N -0.187 118.471 118.700 -0.069 0.000 2.515 271 N HA 0.173 4.914 4.740 0.000 0.000 0.279 271 N C -0.214 175.181 175.510 -0.193 0.000 1.164 271 N CA -0.340 52.623 53.050 -0.144 0.000 0.982 271 N CB 0.466 38.910 38.487 -0.072 0.000 1.170 271 N HN 0.594 nan 8.380 nan 0.000 0.474 272 H N -1.657 117.309 119.070 -0.174 0.000 2.692 272 H HA -0.123 4.433 4.556 0.000 0.000 0.316 272 H C -0.756 174.475 175.328 -0.161 0.000 1.176 272 H CA 0.271 56.192 56.048 -0.210 0.000 1.142 272 H CB -1.670 27.804 29.762 -0.480 0.000 1.475 272 H HN 0.138 nan 8.280 nan 0.000 0.423 273 V N 1.778 121.677 119.914 -0.025 0.000 2.483 273 V HA 0.408 4.528 4.120 0.000 0.000 0.295 273 V C 0.926 177.033 176.094 0.022 0.000 1.035 273 V CA -0.591 61.713 62.300 0.007 0.000 0.896 273 V CB 2.472 34.287 31.823 -0.013 0.000 0.986 273 V HN 0.204 nan 8.190 nan 0.000 0.447 274 I N 5.437 126.034 120.570 0.046 0.000 2.362 274 I HA 0.464 4.635 4.170 0.000 0.000 0.289 274 I C -0.530 175.613 176.117 0.043 0.000 0.994 274 I CA -0.212 61.114 61.300 0.044 0.000 1.158 274 I CB 1.542 39.575 38.000 0.055 0.000 1.315 274 I HN 0.431 nan 8.210 nan 0.000 0.451 275 I N 6.072 126.659 120.570 0.029 0.000 2.337 275 I HA 0.332 4.503 4.170 0.000 0.000 0.285 275 I C 1.028 177.163 176.117 0.030 0.000 1.041 275 I CA -0.445 60.871 61.300 0.027 0.000 1.199 275 I CB 1.049 39.054 38.000 0.010 0.000 1.370 275 I HN 0.634 nan 8.210 nan 0.000 0.470 276 G N 4.081 112.906 108.800 0.041 0.000 2.647 276 G HA2 0.259 4.219 3.960 0.000 0.000 0.234 276 G HA3 0.259 4.219 3.960 0.000 0.000 0.234 276 G C 0.613 175.532 174.900 0.032 0.000 1.252 276 G CA -0.291 44.834 45.100 0.041 0.000 0.846 276 G HN 0.764 nan 8.290 nan 0.000 0.589 277 G N -0.753 108.065 108.800 0.030 0.000 2.321 277 G HA2 0.331 4.291 3.960 0.000 0.000 0.237 277 G HA3 0.331 4.291 3.960 0.000 0.000 0.237 277 G C 0.610 175.523 174.900 0.022 0.000 1.282 277 G CA 0.536 45.650 45.100 0.023 0.000 0.886 277 G HN 0.956 nan 8.290 nan 0.000 0.528 278 Q N -1.148 118.662 119.800 0.015 0.000 2.348 278 Q HA -0.261 4.079 4.340 0.000 0.000 0.221 278 Q C 1.107 177.115 176.000 0.014 0.000 0.735 278 Q CA 0.599 56.410 55.803 0.012 0.000 1.351 278 Q CB -1.844 26.902 28.738 0.014 0.000 1.640 278 Q HN 1.122 nan 8.270 nan 0.000 0.667 279 A N 0.432 123.262 122.820 0.018 0.000 2.406 279 A HA 0.578 4.898 4.320 0.000 0.000 0.243 279 A C 0.744 178.333 177.584 0.008 0.000 1.082 279 A CA 0.695 52.744 52.037 0.019 0.000 0.786 279 A CB 0.516 19.531 19.000 0.025 0.000 1.029 279 A HN 0.414 nan 8.150 nan 0.000 0.495 280 G N -0.037 108.768 108.800 0.007 0.000 2.723 280 G HA2 0.563 4.523 3.960 0.000 0.000 0.295 280 G HA3 0.563 4.523 3.960 0.000 0.000 0.295 280 G C -0.988 173.910 174.900 -0.005 0.000 1.464 280 G CA -0.430 44.669 45.100 -0.001 0.000 1.012 280 G HN 0.634 nan 8.290 nan 0.000 0.522 281 I N 2.246 122.807 120.570 -0.015 0.000 2.389 281 I HA 0.293 4.464 4.170 0.000 0.000 0.288 281 I C 0.755 176.855 176.117 -0.029 0.000 0.999 281 I CA -0.676 60.610 61.300 -0.023 0.000 1.129 281 I CB 2.106 40.086 38.000 -0.033 0.000 1.288 281 I HN 0.401 nan 8.210 nan 0.000 0.444 282 T N 3.254 117.797 114.554 -0.019 0.000 2.680 282 T HA 0.255 4.605 4.350 0.000 0.000 0.314 282 T C 0.656 175.331 174.700 -0.042 0.000 1.045 282 T CA -0.495 61.597 62.100 -0.014 0.000 1.025 282 T CB 0.493 69.367 68.868 0.011 0.000 1.000 282 T HN 0.742 nan 8.240 nan 0.000 0.535 283 G N -1.328 107.445 108.800 -0.045 0.000 2.504 283 G HA2 0.397 4.357 3.960 0.000 0.000 0.288 283 G HA3 0.397 4.357 3.960 0.000 0.000 0.288 283 G C -0.155 174.708 174.900 -0.062 0.000 1.182 283 G CA -0.672 44.337 45.100 -0.153 0.000 0.894 283 G HN 0.924 nan 8.290 nan 0.000 0.521 284 H N -1.991 117.061 119.070 -0.030 0.000 2.820 284 H HA -0.208 4.349 4.556 0.000 0.000 0.295 284 H C 0.395 175.712 175.328 -0.018 0.000 1.187 284 H CA 1.435 57.472 56.048 -0.020 0.000 1.144 284 H CB -2.023 27.739 29.762 -0.000 0.000 1.354 284 H HN 0.750 nan 8.280 nan 0.000 0.395 285 I N -3.284 117.305 120.570 0.031 0.000 3.108 285 I HA 0.672 4.842 4.170 0.000 0.000 0.312 285 I C -0.164 175.945 176.117 -0.014 0.000 1.095 285 I CA -0.975 60.333 61.300 0.013 0.000 1.000 285 I CB 2.748 40.748 38.000 0.000 0.000 1.229 285 I HN -0.009 nan 8.210 nan 0.000 0.454 286 C N 3.884 123.174 119.300 -0.018 0.000 2.417 286 C HA 0.676 5.137 4.460 0.000 0.000 0.324 286 C C -0.253 174.712 174.990 -0.043 0.000 1.240 286 C CA -0.495 58.507 59.018 -0.026 0.000 1.632 286 C CB 1.046 28.778 27.740 -0.013 0.000 2.241 286 C HN 0.441 nan 8.230 nan 0.000 0.499 287 I N 3.042 123.583 120.570 -0.047 0.000 2.378 287 I HA 0.423 4.594 4.170 0.000 0.000 0.291 287 I C 0.837 176.932 176.117 -0.035 0.000 0.992 287 I CA -0.260 61.003 61.300 -0.061 0.000 1.154 287 I CB 0.733 38.694 38.000 -0.064 0.000 1.315 287 I HN 0.832 nan 8.210 nan 0.000 0.448 288 A N 5.202 128.005 122.820 -0.029 0.000 2.429 288 A HA 0.162 4.482 4.320 0.000 0.000 0.242 288 A C 0.026 177.635 177.584 0.041 0.000 1.088 288 A CA -0.221 51.826 52.037 0.017 0.000 0.784 288 A CB -0.014 19.008 19.000 0.037 0.000 1.038 288 A HN 0.687 nan 8.150 nan 0.000 0.501 289 D N 0.761 121.207 120.400 0.077 0.000 2.443 289 D HA 0.278 4.918 4.640 0.000 0.000 0.239 289 D C 0.200 176.610 176.300 0.184 0.000 1.136 289 D CA 1.235 55.290 54.000 0.091 0.000 0.879 289 D CB -0.045 40.871 40.800 0.192 0.000 1.195 289 D HN 0.568 nan 8.370 nan 0.000 0.443 290 H N -1.031 118.111 119.070 0.120 0.000 2.819 290 H HA -0.130 4.426 4.556 0.000 0.000 0.315 290 H C -0.961 174.433 175.328 0.110 0.000 1.242 290 H CA 0.052 56.166 56.048 0.111 0.000 1.157 290 H CB -1.816 27.988 29.762 0.070 0.000 1.451 290 H HN 0.002 nan 8.280 nan 0.000 0.430 291 V N 2.269 122.279 119.914 0.159 0.000 2.448 291 V HA 0.404 4.524 4.120 0.000 0.000 0.295 291 V C 0.856 177.042 176.094 0.153 0.000 1.025 291 V CA -0.578 61.830 62.300 0.180 0.000 0.859 291 V CB 2.482 34.366 31.823 0.101 0.000 0.988 291 V HN 0.220 nan 8.190 nan 0.000 0.431 292 I N 5.411 126.096 120.570 0.191 0.000 2.336 292 I HA 0.478 4.649 4.170 0.000 0.000 0.292 292 I C -0.274 175.957 176.117 0.191 0.000 0.991 292 I CA -0.312 61.075 61.300 0.145 0.000 1.227 292 I CB 1.624 39.683 38.000 0.098 0.000 1.366 292 I HN 0.451 nan 8.210 nan 0.000 0.466 293 M N 6.573 126.255 119.600 0.137 0.000 2.167 293 M HA 0.460 4.940 4.480 0.000 0.000 0.333 293 M C -0.299 176.068 176.300 0.110 0.000 1.030 293 M CA -0.403 54.982 55.300 0.141 0.000 0.963 293 M CB 1.791 34.447 32.600 0.092 0.000 1.589 293 M HN 0.475 nan 8.290 nan 0.000 0.431 294 M N 1.986 121.662 119.600 0.127 0.000 2.240 294 M HA 0.282 4.763 4.480 0.000 0.000 0.317 294 M C 0.672 177.021 176.300 0.081 0.000 1.087 294 M CA -0.168 55.195 55.300 0.105 0.000 1.176 294 M CB 0.416 33.094 32.600 0.130 0.000 1.439 294 M HN 0.771 nan 8.290 nan 0.000 0.452 295 A N 1.428 124.288 122.820 0.066 0.000 2.507 295 A HA 0.062 4.382 4.320 0.000 0.000 0.235 295 A C 0.675 178.288 177.584 0.049 0.000 1.070 295 A CA 0.097 52.164 52.037 0.051 0.000 0.768 295 A CB 0.015 19.041 19.000 0.044 0.000 1.011 295 A HN 0.984 nan 8.150 nan 0.000 0.502 296 Q N -1.204 118.619 119.800 0.038 0.000 2.362 296 Q HA -0.161 4.180 4.340 0.000 0.000 0.220 296 Q C 0.064 176.086 176.000 0.037 0.000 0.713 296 Q CA 1.183 57.006 55.803 0.033 0.000 1.345 296 Q CB -2.387 26.370 28.738 0.031 0.000 1.570 296 Q HN 0.891 nan 8.270 nan 0.000 0.701 297 T N 0.483 115.066 114.554 0.047 0.000 2.928 297 T HA 0.306 4.656 4.350 0.000 0.000 0.305 297 T C 0.702 175.424 174.700 0.036 0.000 1.035 297 T CA 0.595 62.727 62.100 0.053 0.000 1.145 297 T CB 0.922 69.832 68.868 0.071 0.000 0.963 297 T HN 0.362 nan 8.240 nan 0.000 0.545 298 G N 2.191 111.012 108.800 0.035 0.000 2.655 298 G HA2 0.496 4.456 3.960 0.000 0.000 0.334 298 G HA3 0.496 4.456 3.960 0.000 0.000 0.334 298 G C -0.410 174.504 174.900 0.023 0.000 1.099 298 G CA -0.499 44.615 45.100 0.024 0.000 1.075 298 G HN 0.675 nan 8.290 nan 0.000 0.463 299 V N 3.031 122.952 119.914 0.012 0.000 2.368 299 V HA 0.239 4.359 4.120 0.000 0.000 0.266 299 V C 1.405 177.498 176.094 -0.001 0.000 1.045 299 V CA 0.330 62.630 62.300 -0.000 0.000 0.899 299 V CB 0.894 32.703 31.823 -0.022 0.000 1.006 299 V HN 0.869 nan 8.190 nan 0.000 0.470 300 T N 1.281 115.838 114.554 0.005 0.000 3.022 300 T HA 0.243 4.593 4.350 0.000 0.000 0.250 300 T C 0.375 175.081 174.700 0.009 0.000 1.060 300 T CA -0.114 61.992 62.100 0.011 0.000 1.013 300 T CB 0.081 68.960 68.868 0.019 0.000 0.982 300 T HN 0.678 nan 8.240 nan 0.000 0.508 301 K N 0.156 120.555 120.400 -0.002 0.000 2.533 301 K HA 0.675 4.995 4.320 0.000 0.000 0.272 301 K C -1.076 175.507 176.600 -0.028 0.000 0.985 301 K CA -0.867 55.418 56.287 -0.004 0.000 0.876 301 K CB 1.496 33.998 32.500 0.005 0.000 1.452 301 K HN -0.157 nan 8.250 nan 0.000 0.439 302 S N 0.974 116.660 115.700 -0.024 0.000 2.552 302 S HA 0.099 4.570 4.470 0.000 0.000 0.289 302 S C 0.116 174.669 174.600 -0.078 0.000 1.304 302 S CA -0.286 57.888 58.200 -0.043 0.000 1.063 302 S CB -0.222 62.966 63.200 -0.021 0.000 0.848 302 S HN 0.360 nan 8.310 nan 0.000 0.499 303 I N 3.272 123.762 120.570 -0.133 0.000 2.304 303 I HA 0.172 4.342 4.170 0.000 0.000 0.291 303 I C 1.253 177.303 176.117 -0.111 0.000 1.018 303 I CA -0.185 60.984 61.300 -0.219 0.000 1.260 303 I CB 1.348 39.073 38.000 -0.457 0.000 1.390 303 I HN 0.755 nan 8.210 nan 0.000 0.475 304 T N -0.209 114.316 114.554 -0.048 0.000 3.044 304 T HA 0.205 4.555 4.350 0.000 0.000 0.260 304 T C 0.359 175.083 174.700 0.041 0.000 1.019 304 T CA -0.295 61.806 62.100 0.003 0.000 0.921 304 T CB 0.011 68.887 68.868 0.013 0.000 1.053 304 T HN 0.529 nan 8.240 nan 0.000 0.533 305 S N 0.679 116.424 115.700 0.074 0.000 2.549 305 S HA 0.747 5.218 4.470 0.000 0.000 0.280 305 S C -3.378 171.338 174.600 0.194 0.000 1.109 305 S CA -1.594 56.679 58.200 0.122 0.000 0.905 305 S CB 1.782 65.058 63.200 0.126 0.000 1.081 305 S HN -0.058 nan 8.310 nan 0.000 0.477 306 P HA 0.579 nan 4.420 nan 0.000 0.270 306 P C 0.591 178.046 177.300 0.259 0.000 1.223 306 P CA 0.597 63.828 63.100 0.218 0.000 0.785 306 P CB 0.264 32.060 31.700 0.160 0.000 0.923 307 G N -0.018 108.947 108.800 0.274 0.000 2.340 307 G HA2 0.147 4.108 3.960 0.000 0.000 0.282 307 G HA3 0.147 4.108 3.960 0.000 0.000 0.282 307 G C -1.736 173.231 174.900 0.113 0.000 1.312 307 G CA -0.814 44.356 45.100 0.118 0.000 0.942 307 G HN 0.433 nan 8.290 nan 0.000 0.495 308 I N 0.780 121.271 120.570 -0.132 0.000 2.354 308 I HA 0.591 4.762 4.170 0.000 0.000 0.292 308 I C -0.840 175.151 176.117 -0.209 0.000 0.989 308 I CA -0.664 60.606 61.300 -0.050 0.000 1.188 308 I CB 1.437 39.382 38.000 -0.092 0.000 1.342 308 I HN 0.447 nan 8.210 nan 0.000 0.457 309 Y N 3.453 123.822 120.300 0.115 0.000 2.576 309 Y HA 0.850 5.400 4.550 0.000 0.000 0.346 309 Y C 0.491 176.458 175.900 0.111 0.000 1.018 309 Y CA -0.821 57.346 58.100 0.111 0.000 1.050 309 Y CB 2.416 40.920 38.460 0.074 0.000 1.280 309 Y HN 0.586 nan 8.280 nan 0.000 0.474 310 G N -0.635 108.309 108.800 0.241 0.000 2.608 310 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 310 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 310 G C -0.587 174.379 174.900 0.110 0.000 1.425 310 G CA -0.158 45.037 45.100 0.159 0.000 0.787 310 G HN 1.283 nan 8.290 nan 0.000 0.484 311 G N -1.474 107.374 108.800 0.079 0.000 2.757 311 G HA2 0.507 4.467 3.960 0.000 0.000 0.638 311 G HA3 0.507 4.467 3.960 0.000 0.000 0.638 311 G C -0.129 174.800 174.900 0.049 0.000 1.344 311 G CA 0.349 45.481 45.100 0.052 0.000 0.855 311 G HN 2.404 nan 8.290 nan 0.000 0.537 312 A N 1.200 124.041 122.820 0.035 0.000 2.499 312 A HA 0.823 5.143 4.320 0.000 0.000 0.280 312 A C -1.188 176.411 177.584 0.025 0.000 1.135 312 A CA -0.262 51.793 52.037 0.030 0.000 0.744 312 A CB 1.008 20.023 19.000 0.025 0.000 1.213 312 A HN 1.170 nan 8.150 nan 0.000 0.434 313 P HA 0.505 nan 4.420 nan 0.000 0.272 313 P C 0.045 177.373 177.300 0.047 0.000 1.240 313 P CA -0.224 62.895 63.100 0.033 0.000 0.791 313 P CB 0.844 32.562 31.700 0.030 0.000 0.978 314 A N 2.340 125.194 122.820 0.056 0.000 2.409 314 A HA 0.448 4.768 4.320 0.000 0.000 0.262 314 A C 0.318 177.978 177.584 0.126 0.000 1.113 314 A CA -0.241 51.852 52.037 0.092 0.000 0.790 314 A CB -0.085 18.964 19.000 0.081 0.000 1.046 314 A HN 0.410 nan 8.150 nan 0.000 0.496 315 R N 1.702 122.297 120.500 0.158 0.000 2.771 315 R HA 0.533 4.873 4.340 0.000 0.000 0.274 315 R C -3.152 173.264 176.300 0.193 0.000 0.987 315 R CA -2.443 53.760 56.100 0.171 0.000 0.908 315 R CB 1.107 31.456 30.300 0.083 0.000 1.213 315 R HN 0.381 nan 8.270 nan 0.000 0.468 316 P HA -0.016 nan 4.420 nan 0.000 0.267 316 P C 0.520 177.763 177.300 -0.096 0.000 1.200 316 P CA 0.043 63.023 63.100 -0.200 0.000 0.772 316 P CB 0.308 31.888 31.700 -0.199 0.000 0.855 317 Y N 2.568 122.727 120.300 -0.234 0.000 2.069 317 Y HA -0.366 4.185 4.550 0.000 0.000 0.278 317 Y C 2.524 178.401 175.900 -0.038 0.000 1.175 317 Y CA 2.284 60.322 58.100 -0.102 0.000 1.134 317 Y CB -0.696 37.687 38.460 -0.129 0.000 0.965 317 Y HN 0.327 nan 8.280 nan 0.000 0.498 318 Q N 0.328 120.123 119.800 -0.008 0.000 2.062 318 Q HA -0.298 4.042 4.340 0.000 0.000 0.209 318 Q C 2.401 178.350 176.000 -0.085 0.000 0.996 318 Q CA 2.606 58.383 55.803 -0.042 0.000 0.859 318 Q CB -0.403 28.347 28.738 0.021 0.000 0.920 318 Q HN 0.721 nan 8.270 nan 0.000 0.415 319 E N -0.824 119.340 120.200 -0.060 0.000 2.046 319 E HA -0.178 4.172 4.350 0.000 0.000 0.190 319 E C 1.934 178.500 176.600 -0.056 0.000 0.982 319 E CA 1.024 57.401 56.400 -0.038 0.000 0.800 319 E CB -0.175 29.520 29.700 -0.008 0.000 0.756 319 E HN 0.446 nan 8.360 nan 0.000 0.449 320 I N 0.647 121.173 120.570 -0.073 0.000 2.226 320 I HA -0.262 3.908 4.170 0.000 0.000 0.245 320 I C 2.196 178.240 176.117 -0.122 0.000 1.100 320 I CA 1.903 63.159 61.300 -0.074 0.000 1.374 320 I CB -0.399 37.577 38.000 -0.040 0.000 1.057 320 I HN 0.205 nan 8.210 nan 0.000 0.413 321 H N 0.559 119.423 119.070 -0.343 0.000 2.387 321 H HA -0.167 4.390 4.556 0.000 0.000 0.299 321 H C 2.439 177.652 175.328 -0.191 0.000 1.099 321 H CA 2.133 57.964 56.048 -0.362 0.000 1.315 321 H CB -0.106 29.267 29.762 -0.648 0.000 1.380 321 H HN 0.228 nan 8.280 nan 0.000 0.513 322 R N 0.023 120.464 120.500 -0.098 0.000 2.075 322 R HA -0.131 4.209 4.340 0.000 0.000 0.232 322 R C 2.402 178.643 176.300 -0.098 0.000 1.126 322 R CA 1.560 57.608 56.100 -0.087 0.000 0.963 322 R CB -0.152 30.127 30.300 -0.035 0.000 0.858 322 R HN 0.506 nan 8.270 nan 0.000 0.435 323 Q N 0.105 119.855 119.800 -0.083 0.000 2.084 323 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 323 Q C 2.012 177.966 176.000 -0.077 0.000 0.978 323 Q CA 1.781 57.546 55.803 -0.063 0.000 0.844 323 Q CB 0.147 28.859 28.738 -0.043 0.000 0.898 323 Q HN 0.203 nan 8.270 nan 0.000 0.426 324 V N 0.779 120.628 119.914 -0.108 0.000 2.358 324 V HA -0.259 3.861 4.120 0.000 0.000 0.246 324 V C 2.355 178.374 176.094 -0.125 0.000 1.047 324 V CA 1.713 63.947 62.300 -0.112 0.000 1.035 324 V CB -1.071 30.672 31.823 -0.134 0.000 0.658 324 V HN 0.468 nan 8.190 nan 0.000 0.452 325 A N -0.413 122.302 122.820 -0.175 0.000 1.908 325 A HA -0.211 4.110 4.320 0.000 0.000 0.218 325 A C 2.295 179.826 177.584 -0.089 0.000 1.181 325 A CA 1.698 53.644 52.037 -0.151 0.000 0.627 325 A CB -0.372 18.518 19.000 -0.183 0.000 0.818 325 A HN 0.422 nan 8.150 nan 0.000 0.445 326 K N -0.431 119.924 120.400 -0.074 0.000 2.228 326 K HA 0.037 4.357 4.320 0.000 0.000 0.202 326 K C 1.942 178.518 176.600 -0.040 0.000 1.051 326 K CA 1.010 57.268 56.287 -0.048 0.000 0.960 326 K CB -0.423 32.053 32.500 -0.039 0.000 0.743 326 K HN 0.370 nan 8.250 nan 0.000 0.458 327 V N 1.454 121.341 119.914 -0.044 0.000 2.379 327 V HA -0.162 3.958 4.120 0.000 0.000 0.245 327 V C 2.463 178.536 176.094 -0.034 0.000 1.044 327 V CA 1.285 63.564 62.300 -0.034 0.000 1.036 327 V CB -0.364 31.439 31.823 -0.033 0.000 0.664 327 V HN 0.241 nan 8.190 nan 0.000 0.453 328 R N 0.305 120.779 120.500 -0.044 0.000 2.117 328 R HA -0.194 4.147 4.340 0.000 0.000 0.243 328 R C 2.072 178.353 176.300 -0.032 0.000 1.143 328 R CA 1.698 57.774 56.100 -0.040 0.000 0.968 328 R CB -0.908 29.361 30.300 -0.053 0.000 0.863 328 R HN 0.621 nan 8.270 nan 0.000 0.444 329 N N 0.704 119.384 118.700 -0.033 0.000 2.494 329 N HA -0.052 4.688 4.740 0.000 0.000 0.182 329 N C 1.815 177.314 175.510 -0.020 0.000 1.076 329 N CA -0.048 52.986 53.050 -0.026 0.000 0.908 329 N CB 0.188 38.658 38.487 -0.028 0.000 0.967 329 N HN 0.168 nan 8.380 nan 0.000 0.449 330 L N 1.235 122.447 121.223 -0.019 0.000 1.997 330 L HA -0.176 4.164 4.340 0.000 0.000 0.216 330 L C -0.629 176.234 176.870 -0.012 0.000 1.074 330 L CA 1.773 56.605 54.840 -0.015 0.000 0.763 330 L CB -1.569 40.482 42.059 -0.014 0.000 0.890 330 L HN 0.172 nan 8.230 nan 0.000 0.434 331 P HA -0.199 nan 4.420 nan 0.000 0.215 331 P C 1.493 178.787 177.300 -0.009 0.000 1.153 331 P CA 1.345 64.440 63.100 -0.009 0.000 0.853 331 P CB -0.129 31.566 31.700 -0.009 0.000 0.788 332 R N -0.470 120.024 120.500 -0.010 0.000 2.081 332 R HA -0.135 4.206 4.340 0.000 0.000 0.235 332 R C 2.146 178.441 176.300 -0.008 0.000 1.131 332 R CA 1.156 57.250 56.100 -0.009 0.000 0.960 332 R CB -1.024 29.270 30.300 -0.010 0.000 0.856 332 R HN 0.101 nan 8.270 nan 0.000 0.436 333 L N 1.767 122.984 121.223 -0.010 0.000 2.012 333 L HA -0.206 4.134 4.340 0.000 0.000 0.210 333 L C 2.209 179.075 176.870 -0.007 0.000 1.073 333 L CA 2.347 57.182 54.840 -0.009 0.000 0.748 333 L CB -0.460 41.593 42.059 -0.010 0.000 0.891 333 L HN 0.349 nan 8.230 nan 0.000 0.431 334 E N -1.405 118.791 120.200 -0.007 0.000 2.347 334 E HA -0.237 4.113 4.350 0.000 0.000 0.196 334 E C 1.913 178.510 176.600 -0.004 0.000 1.008 334 E CA 0.997 57.394 56.400 -0.005 0.000 0.852 334 E CB -0.487 29.210 29.700 -0.005 0.000 0.783 334 E HN 0.666 nan 8.360 nan 0.000 0.505 335 E N 1.192 121.389 120.200 -0.005 0.000 2.150 335 E HA -0.153 4.197 4.350 0.000 0.000 0.193 335 E C 2.030 178.627 176.600 -0.004 0.000 0.985 335 E CA 0.600 56.998 56.400 -0.004 0.000 0.814 335 E CB 0.125 29.822 29.700 -0.005 0.000 0.752 335 E HN 0.287 nan 8.360 nan 0.000 0.466 336 R N -0.049 120.448 120.500 -0.004 0.000 2.115 336 R HA -0.018 4.323 4.340 0.000 0.000 0.226 336 R C 2.361 178.659 176.300 -0.003 0.000 1.100 336 R CA 1.011 57.109 56.100 -0.004 0.000 0.980 336 R CB -0.075 30.222 30.300 -0.004 0.000 0.875 336 R HN 0.258 nan 8.270 nan 0.000 0.445 337 I N 0.227 120.795 120.570 -0.003 0.000 2.439 337 I HA -0.143 4.027 4.170 0.000 0.000 0.251 337 I C 2.451 178.567 176.117 -0.002 0.000 1.139 337 I CA 0.810 62.108 61.300 -0.003 0.000 1.438 337 I CB -0.294 37.704 38.000 -0.003 0.000 1.085 337 I HN 0.139 nan 8.210 nan 0.000 0.427 338 A N 0.991 123.809 122.820 -0.003 0.000 1.897 338 A HA -0.032 4.288 4.320 0.000 0.000 0.215 338 A C 2.521 180.104 177.584 -0.002 0.000 1.181 338 A CA 1.597 53.633 52.037 -0.002 0.000 0.620 338 A CB -0.682 18.317 19.000 -0.002 0.000 0.821 338 A HN 0.389 nan 8.150 nan 0.000 0.443 339 A N -0.805 122.014 122.820 -0.002 0.000 2.066 339 A HA 0.105 4.425 4.320 0.000 0.000 0.218 339 A C 2.015 179.598 177.584 -0.002 0.000 1.157 339 A CA 1.196 53.231 52.037 -0.002 0.000 0.670 339 A CB -0.374 18.625 19.000 -0.002 0.000 0.804 339 A HN 0.423 nan 8.150 nan 0.000 0.453 340 L N 0.326 121.548 121.223 -0.002 0.000 2.027 340 L HA -0.126 4.214 4.340 0.000 0.000 0.206 340 L C 2.056 178.925 176.870 -0.001 0.000 1.074 340 L CA 2.286 57.125 54.840 -0.002 0.000 0.745 340 L CB -1.197 40.861 42.059 -0.002 0.000 0.898 340 L HN 0.530 nan 8.230 nan 0.000 0.433 341 E N -0.572 119.627 120.200 -0.001 0.000 2.208 341 E HA -0.244 4.106 4.350 0.000 0.000 0.193 341 E C 1.916 178.515 176.600 -0.001 0.000 0.988 341 E CA 0.784 57.183 56.400 -0.001 0.000 0.828 341 E CB 0.078 29.777 29.700 -0.001 0.000 0.763 341 E HN 0.338 nan 8.360 nan 0.000 0.478 342 K N 1.668 122.067 120.400 -0.001 0.000 2.059 342 K HA -0.181 4.140 4.320 0.000 0.000 0.212 342 K C 0.541 177.141 176.600 -0.001 0.000 1.050 342 K CA 1.172 57.458 56.287 -0.001 0.000 0.927 342 K CB -0.515 31.984 32.500 -0.001 0.000 0.714 342 K HN 0.081 nan 8.250 nan 0.000 0.447 343 L N 0.604 121.826 121.223 -0.001 0.000 2.295 343 L HA 0.332 4.672 4.340 0.000 0.000 0.288 343 L C 0.207 177.076 176.870 -0.001 0.000 1.079 343 L CA -0.445 54.394 54.840 -0.001 0.000 0.830 343 L CB 1.541 43.600 42.059 -0.001 0.000 1.200 343 L HN 0.049 nan 8.230 nan 0.000 0.438 344 V N -0.799 119.115 119.914 -0.001 0.000 3.309 344 V HA 0.150 4.270 4.120 0.000 0.000 0.268 344 V C 0.927 177.021 176.094 -0.000 0.000 1.631 344 V CA -0.113 62.187 62.300 -0.000 0.000 1.018 344 V CB -0.492 31.331 31.823 -0.000 0.000 0.841 344 V HN 0.818 nan 8.190 nan 0.000 0.418 345 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 345 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 345 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 345 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 345 Q HN 0.000 nan 8.270 nan 0.000 0.481