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 1u2g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VXXXXXXXXX XXXXXXXXXX XXXRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPALT G 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.204 0.000 1.302 2 K N 4.357 124.814 120.400 0.094 0.000 2.159 2 K HA 0.722 5.044 4.320 0.003 0.000 0.266 2 K C -1.177 175.495 176.600 0.121 0.000 0.975 2 K CA -0.682 55.669 56.287 0.107 0.000 0.865 2 K CB 2.529 35.056 32.500 0.046 0.000 1.087 2 K HN 0.695 nan 8.250 nan 0.000 0.446 3 I N 1.490 122.084 120.570 0.041 0.000 2.474 3 I HA 0.533 4.705 4.170 0.003 0.000 0.294 3 I C -1.310 174.709 176.117 -0.163 0.000 1.005 3 I CA -0.490 60.701 61.300 -0.182 0.000 1.113 3 I CB 1.405 39.032 38.000 -0.622 0.000 1.289 3 I HN 0.754 nan 8.210 nan 0.000 0.436 4 A N 7.497 130.239 122.820 -0.131 0.000 2.386 4 A HA 0.828 5.150 4.320 0.003 0.000 0.311 4 A C -1.363 176.209 177.584 -0.019 0.000 1.068 4 A CA -0.454 51.547 52.037 -0.059 0.000 0.743 4 A CB 1.256 20.249 19.000 -0.012 0.000 1.258 4 A HN 0.566 nan 8.150 nan 0.000 0.429 5 I N 3.585 124.161 120.570 0.010 0.000 2.439 5 I HA 0.421 4.593 4.170 0.003 0.000 0.283 5 I C -2.316 173.829 176.117 0.047 0.000 1.023 5 I CA -1.553 59.788 61.300 0.068 0.000 1.100 5 I CB 2.137 40.196 38.000 0.098 0.000 1.238 5 I HN 0.436 nan 8.210 nan 0.000 0.445 6 P HA 0.260 nan 4.420 nan 0.000 0.281 6 P C -0.812 176.500 177.300 0.019 0.000 1.281 6 P CA -0.887 62.230 63.100 0.028 0.000 0.811 6 P CB 1.110 32.826 31.700 0.027 0.000 1.154 7 K N 0.627 121.032 120.400 0.008 0.000 2.295 7 K HA 0.079 4.401 4.320 0.003 0.000 0.270 7 K C 0.124 176.718 176.600 -0.010 0.000 1.011 7 K CA -0.230 56.056 56.287 -0.003 0.000 0.953 7 K CB 0.275 32.772 32.500 -0.004 0.000 0.956 7 K HN 0.321 nan 8.250 nan 0.000 0.477 8 E N 3.641 123.827 120.200 -0.024 0.000 2.257 8 E HA 0.021 4.373 4.350 0.003 0.000 0.278 8 E C 0.429 177.013 176.600 -0.026 0.000 1.049 8 E CA 0.041 56.421 56.400 -0.033 0.000 0.876 8 E CB 1.051 30.717 29.700 -0.057 0.000 1.035 8 E HN 0.485 nan 8.360 nan 0.000 0.419 9 R N 2.064 122.551 120.500 -0.022 0.000 2.282 9 R HA 0.113 4.455 4.340 0.003 0.000 0.195 9 R C 0.377 176.665 176.300 -0.020 0.000 0.909 9 R CA -0.036 56.053 56.100 -0.017 0.000 1.039 9 R CB 0.363 30.656 30.300 -0.012 0.000 1.015 9 R HN 0.322 nan 8.270 nan 0.000 0.513 10 R N 2.083 122.568 120.500 -0.025 0.000 2.570 10 R HA 0.095 4.437 4.340 0.003 0.000 0.277 10 R C -2.213 174.073 176.300 -0.024 0.000 1.039 10 R CA -1.475 54.609 56.100 -0.026 0.000 1.065 10 R CB -0.161 30.119 30.300 -0.033 0.000 0.964 10 R HN -0.125 nan 8.270 nan 0.000 0.428 11 P HA -0.078 nan 4.420 nan 0.000 0.260 11 P C 0.625 177.915 177.300 -0.017 0.000 1.172 11 P CA 1.067 64.157 63.100 -0.015 0.000 0.760 11 P CB 0.552 32.246 31.700 -0.011 0.000 0.773 12 G N 1.897 110.687 108.800 -0.018 0.000 2.179 12 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 12 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 12 G C 0.236 175.120 174.900 -0.028 0.000 0.977 12 G CA 0.050 45.138 45.100 -0.019 0.000 0.641 12 G HN 0.618 nan 8.290 nan 0.000 0.533 13 E N 1.317 121.497 120.200 -0.033 0.000 2.129 13 E HA 0.491 4.843 4.350 0.003 0.000 0.283 13 E C 0.510 177.082 176.600 -0.047 0.000 1.080 13 E CA -0.310 56.063 56.400 -0.045 0.000 0.867 13 E CB 0.440 30.107 29.700 -0.054 0.000 1.056 13 E HN 0.196 nan 8.360 nan 0.000 0.404 14 D N 3.737 124.108 120.400 -0.050 0.000 2.398 14 D HA 0.085 4.727 4.640 0.003 0.000 0.210 14 D C 0.027 176.294 176.300 -0.054 0.000 1.094 14 D CA 0.008 53.981 54.000 -0.045 0.000 0.839 14 D CB 0.326 41.103 40.800 -0.039 0.000 0.963 14 D HN 0.321 nan 8.370 nan 0.000 0.506 15 R N 0.282 120.735 120.500 -0.078 0.000 2.637 15 R HA 0.492 4.833 4.340 0.003 0.000 0.269 15 R C -0.291 175.943 176.300 -0.110 0.000 1.089 15 R CA -0.294 55.744 56.100 -0.104 0.000 1.177 15 R CB 1.619 31.818 30.300 -0.168 0.000 1.091 15 R HN -0.156 nan 8.270 nan 0.000 0.540 16 V N 0.036 119.890 119.914 -0.099 0.000 2.925 16 V HA 0.512 4.634 4.120 0.003 0.000 0.311 16 V C -0.852 175.212 176.094 -0.051 0.000 1.104 16 V CA -0.535 61.726 62.300 -0.065 0.000 0.954 16 V CB 2.126 33.942 31.823 -0.012 0.000 1.022 16 V HN 0.878 nan 8.190 nan 0.000 0.427 17 A N 5.710 128.534 122.820 0.007 0.000 3.105 17 A HA 0.689 5.011 4.320 0.003 0.000 0.272 17 A C -0.304 177.447 177.584 0.279 0.000 1.466 17 A CA 0.155 52.274 52.037 0.137 0.000 1.101 17 A CB -0.867 18.248 19.000 0.190 0.000 1.065 17 A HN 0.926 nan 8.150 nan 0.000 0.643 18 I N -0.873 119.813 120.570 0.194 0.000 2.947 18 I HA 0.506 4.678 4.170 0.003 0.000 0.301 18 I C -0.635 175.558 176.117 0.127 0.000 1.453 18 I CA 0.210 61.633 61.300 0.204 0.000 0.984 18 I CB 2.259 40.352 38.000 0.154 0.000 1.333 18 I HN 0.221 nan 8.210 nan 0.000 0.475 19 S N 4.158 119.929 115.700 0.117 0.000 2.607 19 S HA 0.688 5.160 4.470 0.003 0.000 0.273 19 S C -2.682 171.955 174.600 0.062 0.000 1.148 19 S CA -1.159 57.086 58.200 0.075 0.000 0.833 19 S CB 1.961 65.203 63.200 0.069 0.000 1.130 19 S HN 0.381 nan 8.310 nan 0.000 0.470 20 P HA -0.123 nan 4.420 nan 0.000 0.216 20 P C 1.374 178.696 177.300 0.037 0.000 1.153 20 P CA 1.404 64.524 63.100 0.033 0.000 0.858 20 P CB 0.090 31.805 31.700 0.024 0.000 0.789 21 E N -0.335 119.888 120.200 0.040 0.000 2.058 21 E HA -0.150 4.201 4.350 0.003 0.000 0.194 21 E C 1.760 178.392 176.600 0.054 0.000 0.997 21 E CA 1.284 57.709 56.400 0.041 0.000 0.801 21 E CB -0.316 29.406 29.700 0.038 0.000 0.746 21 E HN -0.039 nan 8.360 nan 0.000 0.450 22 V N 0.517 120.476 119.914 0.076 0.000 2.548 22 V HA -0.191 3.931 4.120 0.003 0.000 0.249 22 V C 2.371 178.510 176.094 0.075 0.000 1.055 22 V CA 1.054 63.419 62.300 0.108 0.000 1.065 22 V CB 0.000 31.935 31.823 0.185 0.000 0.681 22 V HN 0.199 nan 8.190 nan 0.000 0.462 23 V N 0.106 120.051 119.914 0.051 0.000 2.332 23 V HA -0.289 3.833 4.120 0.003 0.000 0.248 23 V C 2.503 178.609 176.094 0.021 0.000 1.055 23 V CA 1.981 64.290 62.300 0.016 0.000 1.038 23 V CB -0.728 31.104 31.823 0.015 0.000 0.651 23 V HN 0.557 nan 8.190 nan 0.000 0.450 24 K N -0.145 120.273 120.400 0.031 0.000 2.057 24 K HA -0.172 4.150 4.320 0.003 0.000 0.207 24 K C 2.235 178.859 176.600 0.041 0.000 1.049 24 K CA 1.071 57.377 56.287 0.032 0.000 0.931 24 K CB -0.268 32.249 32.500 0.029 0.000 0.714 24 K HN 0.340 nan 8.250 nan 0.000 0.440 25 K N 1.092 121.522 120.400 0.049 0.000 2.097 25 K HA -0.043 4.279 4.320 0.003 0.000 0.205 25 K C 2.237 178.885 176.600 0.079 0.000 1.050 25 K CA 0.896 57.221 56.287 0.062 0.000 0.938 25 K CB -0.260 32.284 32.500 0.073 0.000 0.718 25 K HN 0.170 nan 8.250 nan 0.000 0.442 26 L N 0.292 121.547 121.223 0.054 0.000 2.072 26 L HA -0.109 4.233 4.340 0.003 0.000 0.205 26 L C 2.461 179.438 176.870 0.179 0.000 1.079 26 L CA 0.580 55.458 54.840 0.063 0.000 0.752 26 L CB -0.469 41.489 42.059 -0.169 0.000 0.906 26 L HN -0.066 nan 8.230 nan 0.000 0.436 27 V N 0.155 120.126 119.914 0.095 0.000 2.427 27 V HA -0.160 3.961 4.120 0.003 0.000 0.248 27 V C 2.335 178.469 176.094 0.067 0.000 1.051 27 V CA 2.079 64.429 62.300 0.084 0.000 1.048 27 V CB -0.481 31.369 31.823 0.044 0.000 0.666 27 V HN 0.514 nan 8.190 nan 0.000 0.456 28 G N -0.422 108.415 108.800 0.062 0.000 2.432 28 G HA2 -0.207 3.755 3.960 0.003 0.000 0.219 28 G HA3 -0.207 3.755 3.960 0.003 0.000 0.219 28 G C 1.496 176.425 174.900 0.048 0.000 1.135 28 G CA 1.049 46.176 45.100 0.045 0.000 0.767 28 G HN 0.543 nan 8.290 nan 0.000 0.550 29 L N -0.231 121.050 121.223 0.095 0.000 2.478 29 L HA 0.250 4.592 4.340 0.003 0.000 0.223 29 L C 2.075 178.927 176.870 -0.030 0.000 1.140 29 L CA 0.725 55.618 54.840 0.088 0.000 0.842 29 L CB 0.223 42.424 42.059 0.237 0.000 0.953 29 L HN 0.404 nan 8.230 nan 0.000 0.452 30 G N -1.379 107.404 108.800 -0.029 0.000 2.175 30 G HA2 -0.224 3.738 3.960 0.003 0.000 0.182 30 G HA3 -0.224 3.738 3.960 0.003 0.000 0.182 30 G C 0.063 174.840 174.900 -0.205 0.000 1.003 30 G CA -0.740 44.276 45.100 -0.139 0.000 0.666 30 G HN 0.079 nan 8.290 nan 0.000 0.506 31 F N 1.615 121.535 119.950 -0.050 0.000 2.389 31 F HA 0.505 5.034 4.527 0.003 0.000 0.337 31 F C 1.046 176.809 175.800 -0.062 0.000 1.112 31 F CA -0.279 57.679 58.000 -0.069 0.000 1.192 31 F CB 0.800 39.732 39.000 -0.114 0.000 1.185 31 F HN 0.010 nan 8.300 nan 0.000 0.552 32 E N 1.844 122.125 120.200 0.135 0.000 2.105 32 E HA 0.282 4.634 4.350 0.003 0.000 0.285 32 E C -1.020 175.613 176.600 0.055 0.000 1.055 32 E CA -0.494 55.947 56.400 0.069 0.000 0.843 32 E CB 1.209 30.930 29.700 0.036 0.000 1.067 32 E HN 0.237 nan 8.360 nan 0.000 0.398 33 V N 5.825 125.749 119.914 0.016 0.000 2.432 33 V HA 0.275 4.397 4.120 0.003 0.000 0.271 33 V C 0.165 176.241 176.094 -0.030 0.000 1.046 33 V CA -0.231 62.043 62.300 -0.045 0.000 0.945 33 V CB 0.395 32.179 31.823 -0.064 0.000 0.992 33 V HN 0.555 nan 8.190 nan 0.000 0.471 34 I N 5.471 126.017 120.570 -0.040 0.000 2.509 34 I HA 0.676 4.848 4.170 0.003 0.000 0.293 34 I C -0.609 175.496 176.117 -0.020 0.000 1.020 34 I CA -0.832 60.456 61.300 -0.020 0.000 1.088 34 I CB 2.135 40.129 38.000 -0.011 0.000 1.267 34 I HN 0.447 nan 8.210 nan 0.000 0.430 35 V N 5.442 125.352 119.914 -0.007 0.000 2.760 35 V HA 0.426 4.548 4.120 0.003 0.000 0.309 35 V C -0.476 175.622 176.094 0.006 0.000 1.077 35 V CA -0.407 61.895 62.300 0.003 0.000 0.910 35 V CB 2.036 33.865 31.823 0.010 0.000 1.008 35 V HN 0.895 nan 8.190 nan 0.000 0.424 36 E N 4.239 124.444 120.200 0.009 0.000 2.413 36 E HA 0.166 4.518 4.350 0.003 0.000 0.263 36 E C 0.112 176.716 176.600 0.006 0.000 1.015 36 E CA -0.266 56.139 56.400 0.007 0.000 0.916 36 E CB 0.706 30.411 29.700 0.008 0.000 0.947 36 E HN 0.870 nan 8.360 nan 0.000 0.440 37 Q N 2.861 122.664 119.800 0.004 0.000 2.337 37 Q HA 0.182 4.524 4.340 0.003 0.000 0.270 37 Q C 0.698 176.699 176.000 0.002 0.000 1.002 37 Q CA 0.268 56.072 55.803 0.003 0.000 0.888 37 Q CB 0.789 29.529 28.738 0.002 0.000 1.222 37 Q HN 0.833 nan 8.270 nan 0.000 0.400 38 G N 2.021 110.822 108.800 0.002 0.000 2.184 38 G HA2 -0.387 3.575 3.960 0.003 0.000 0.264 38 G HA3 -0.387 3.575 3.960 0.003 0.000 0.264 38 G C 0.811 175.710 174.900 -0.002 0.000 0.975 38 G CA 0.419 45.519 45.100 -0.001 0.000 0.642 38 G HN 1.132 nan 8.290 nan 0.000 0.536 39 A N 0.043 122.864 122.820 0.001 0.000 1.972 39 A HA 0.364 4.685 4.320 0.003 0.000 0.219 39 A C 2.478 180.060 177.584 -0.002 0.000 1.169 39 A CA 2.267 54.304 52.037 0.001 0.000 0.635 39 A CB -0.473 18.532 19.000 0.008 0.000 0.810 39 A HN 1.629 nan 8.150 nan 0.000 0.446 40 G N -1.467 107.334 108.800 0.001 0.000 3.233 40 G HA2 0.294 4.256 3.960 0.003 0.000 0.234 40 G HA3 0.294 4.256 3.960 0.003 0.000 0.234 40 G C 1.052 175.950 174.900 -0.004 0.000 1.137 40 G CA 0.661 45.762 45.100 0.000 0.000 0.763 40 G HN 0.209 nan 8.290 nan 0.000 0.549 41 V N 1.494 121.404 119.914 -0.006 0.000 2.343 41 V HA -0.101 4.021 4.120 0.003 0.000 0.247 41 V C 3.036 179.123 176.094 -0.011 0.000 1.051 41 V CA 2.264 64.560 62.300 -0.007 0.000 1.036 41 V CB -0.694 31.125 31.823 -0.007 0.000 0.654 41 V HN 0.393 nan 8.190 nan 0.000 0.451 42 G N -0.584 108.207 108.800 -0.016 0.000 2.448 42 G HA2 -0.092 3.870 3.960 0.003 0.000 0.219 42 G HA3 -0.092 3.870 3.960 0.003 0.000 0.219 42 G C 1.313 176.200 174.900 -0.021 0.000 1.127 42 G CA 0.808 45.896 45.100 -0.021 0.000 0.766 42 G HN 0.650 nan 8.290 nan 0.000 0.552 43 A N -0.281 122.529 122.820 -0.017 0.000 2.415 43 A HA 0.538 4.860 4.320 0.003 0.000 0.248 43 A C 1.404 178.983 177.584 -0.007 0.000 1.299 43 A CA 0.882 52.911 52.037 -0.014 0.000 0.899 43 A CB -0.129 18.864 19.000 -0.012 0.000 0.997 43 A HN 0.614 nan 8.150 nan 0.000 0.506 44 S N -1.153 114.542 115.700 -0.007 0.000 3.641 44 S HA -0.165 4.307 4.470 0.003 0.000 0.346 44 S C -0.035 174.565 174.600 -0.000 0.000 1.074 44 S CA 1.115 59.312 58.200 -0.005 0.000 1.026 44 S CB -1.941 61.256 63.200 -0.005 0.000 0.908 44 S HN 0.605 nan 8.310 nan 0.000 0.479 45 I N 2.338 122.909 120.570 0.002 0.000 2.390 45 I HA 0.240 4.412 4.170 0.003 0.000 0.283 45 I C 0.910 177.030 176.117 0.005 0.000 1.016 45 I CA -0.356 60.947 61.300 0.006 0.000 1.151 45 I CB 1.413 39.421 38.000 0.012 0.000 1.293 45 I HN 0.280 nan 8.210 nan 0.000 0.458 46 T N 0.028 114.585 114.554 0.005 0.000 2.828 46 T HA 0.154 4.506 4.350 0.003 0.000 0.290 46 T C 0.835 175.538 174.700 0.006 0.000 1.019 46 T CA -0.636 61.467 62.100 0.004 0.000 1.031 46 T CB 1.345 70.214 68.868 0.003 0.000 1.001 46 T HN 0.390 nan 8.240 nan 0.000 0.531 47 D N 0.588 120.991 120.400 0.005 0.000 2.144 47 D HA -0.091 4.551 4.640 0.003 0.000 0.199 47 D C 1.655 177.958 176.300 0.006 0.000 0.984 47 D CA 1.114 55.117 54.000 0.005 0.000 0.834 47 D CB -0.260 40.543 40.800 0.004 0.000 0.955 47 D HN 0.599 nan 8.370 nan 0.000 0.465 48 D N 0.517 120.920 120.400 0.005 0.000 2.144 48 D HA -0.105 4.537 4.640 0.003 0.000 0.199 48 D C 2.014 178.318 176.300 0.006 0.000 0.984 48 D CA 1.206 55.209 54.000 0.005 0.000 0.834 48 D CB -0.265 40.538 40.800 0.004 0.000 0.955 48 D HN 0.154 nan 8.370 nan 0.000 0.465 49 A N 0.511 123.335 122.820 0.007 0.000 1.933 49 A HA -0.131 4.191 4.320 0.003 0.000 0.218 49 A C 2.056 179.646 177.584 0.011 0.000 1.175 49 A CA 0.881 52.923 52.037 0.009 0.000 0.628 49 A CB -0.404 18.601 19.000 0.009 0.000 0.814 49 A HN 0.121 nan 8.150 nan 0.000 0.444 50 L N 0.377 121.607 121.223 0.011 0.000 2.072 50 L HA -0.099 4.243 4.340 0.003 0.000 0.205 50 L C 2.963 179.839 176.870 0.010 0.000 1.079 50 L CA 2.495 57.343 54.840 0.012 0.000 0.752 50 L CB -1.705 40.361 42.059 0.012 0.000 0.906 50 L HN 0.649 nan 8.230 nan 0.000 0.436 51 T N -2.887 111.672 114.554 0.008 0.000 2.788 51 T HA -0.150 4.201 4.350 0.003 0.000 0.268 51 T C 1.913 176.617 174.700 0.007 0.000 1.044 51 T CA 1.066 63.170 62.100 0.006 0.000 1.139 51 T CB -0.572 68.299 68.868 0.005 0.000 0.867 51 T HN 0.221 nan 8.240 nan 0.000 0.454 52 A N 1.567 124.391 122.820 0.008 0.000 2.070 52 A HA 0.452 4.774 4.320 0.003 0.000 0.220 52 A C 2.549 180.139 177.584 0.010 0.000 1.159 52 A CA 1.378 53.420 52.037 0.008 0.000 0.656 52 A CB -0.985 18.019 19.000 0.008 0.000 0.800 52 A HN 0.761 nan 8.150 nan 0.000 0.453 53 A N -2.133 120.694 122.820 0.011 0.000 2.251 53 A HA 0.443 4.764 4.320 0.003 0.000 0.209 53 A C 1.588 179.180 177.584 0.013 0.000 1.187 53 A CA 1.151 53.197 52.037 0.014 0.000 0.823 53 A CB -0.528 18.482 19.000 0.017 0.000 0.846 53 A HN 1.741 nan 8.150 nan 0.000 0.486 54 G N -2.376 106.430 108.800 0.010 0.000 2.175 54 G HA2 0.203 4.165 3.960 0.003 0.000 0.182 54 G HA3 0.203 4.165 3.960 0.003 0.000 0.182 54 G C 0.306 175.211 174.900 0.007 0.000 1.003 54 G CA 0.036 45.142 45.100 0.010 0.000 0.666 54 G HN 1.401 nan 8.290 nan 0.000 0.506 55 A N 0.144 122.967 122.820 0.005 0.000 2.302 55 A HA 0.811 5.133 4.320 0.003 0.000 0.285 55 A C 0.517 178.102 177.584 0.002 0.000 1.105 55 A CA 0.688 52.725 52.037 0.000 0.000 0.816 55 A CB 0.688 19.687 19.000 -0.001 0.000 1.067 55 A HN 0.697 nan 8.150 nan 0.000 0.489 56 T N 2.573 117.127 114.554 0.000 0.000 2.829 56 T HA 0.474 4.826 4.350 0.003 0.000 0.282 56 T C -0.120 174.580 174.700 0.001 0.000 0.990 56 T CA -0.241 61.860 62.100 0.001 0.000 1.028 56 T CB 0.678 69.547 68.868 0.002 0.000 0.951 56 T HN 0.364 nan 8.240 nan 0.000 0.460 57 I N 2.828 123.399 120.570 0.002 0.000 2.304 57 I HA 0.454 4.626 4.170 0.003 0.000 0.291 57 I C 0.648 176.766 176.117 0.003 0.000 1.018 57 I CA -1.076 60.225 61.300 0.003 0.000 1.260 57 I CB 0.207 38.209 38.000 0.003 0.000 1.390 57 I HN 0.693 nan 8.210 nan 0.000 0.475 58 A N 4.570 127.392 122.820 0.003 0.000 2.310 58 A HA 0.462 4.784 4.320 0.003 0.000 0.299 58 A C 1.102 178.688 177.584 0.004 0.000 1.147 58 A CA -0.184 51.855 52.037 0.003 0.000 0.818 58 A CB 0.620 19.622 19.000 0.004 0.000 1.096 58 A HN 0.806 nan 8.150 nan 0.000 0.495 59 S N 0.841 116.543 115.700 0.003 0.000 2.461 59 S HA 0.070 4.542 4.470 0.003 0.000 0.228 59 S C 0.845 175.447 174.600 0.003 0.000 1.005 59 S CA 1.033 59.235 58.200 0.003 0.000 0.942 59 S CB -0.557 62.645 63.200 0.002 0.000 0.776 59 S HN 1.441 nan 8.310 nan 0.000 0.514 60 T N -3.382 111.174 114.554 0.004 0.000 2.901 60 T HA 0.816 5.168 4.350 0.003 0.000 0.293 60 T C 1.004 175.707 174.700 0.006 0.000 1.084 60 T CA -0.371 61.731 62.100 0.004 0.000 1.008 60 T CB 1.404 70.275 68.868 0.004 0.000 1.170 60 T HN 0.107 nan 8.240 nan 0.000 0.509 61 A N 1.054 123.877 122.820 0.006 0.000 1.902 61 A HA 0.256 4.578 4.320 0.003 0.000 0.217 61 A C 2.580 180.170 177.584 0.010 0.000 1.181 61 A CA 2.033 54.075 52.037 0.008 0.000 0.623 61 A CB -1.540 17.465 19.000 0.008 0.000 0.818 61 A HN 1.392 nan 8.150 nan 0.000 0.443 62 A N -0.714 122.111 122.820 0.008 0.000 1.908 62 A HA -0.248 4.074 4.320 0.003 0.000 0.218 62 A C 2.139 179.728 177.584 0.009 0.000 1.181 62 A CA 1.794 53.836 52.037 0.009 0.000 0.627 62 A CB -0.598 18.406 19.000 0.007 0.000 0.818 62 A HN 0.667 nan 8.150 nan 0.000 0.445 63 Q N -0.872 118.933 119.800 0.007 0.000 2.119 63 Q HA -0.033 4.309 4.340 0.003 0.000 0.201 63 Q C 2.447 178.452 176.000 0.008 0.000 0.972 63 Q CA 1.138 56.945 55.803 0.007 0.000 0.847 63 Q CB -0.363 28.378 28.738 0.005 0.000 0.903 63 Q HN 0.688 nan 8.270 nan 0.000 0.433 64 A N 0.548 123.373 122.820 0.008 0.000 1.908 64 A HA -0.169 4.153 4.320 0.003 0.000 0.218 64 A C 1.816 179.406 177.584 0.011 0.000 1.181 64 A CA 1.323 53.365 52.037 0.008 0.000 0.627 64 A CB -0.289 18.716 19.000 0.009 0.000 0.818 64 A HN 0.245 nan 8.150 nan 0.000 0.445 65 L N 0.507 121.739 121.223 0.014 0.000 2.529 65 L HA 0.006 4.348 4.340 0.003 0.000 0.223 65 L C 2.663 179.544 176.870 0.019 0.000 1.113 65 L CA 1.512 56.364 54.840 0.019 0.000 0.861 65 L CB -0.499 41.575 42.059 0.024 0.000 1.012 65 L HN 0.553 nan 8.230 nan 0.000 0.461 66 S N -0.278 115.431 115.700 0.015 0.000 2.368 66 S HA -0.294 4.178 4.470 0.003 0.000 0.226 66 S C 1.614 176.223 174.600 0.016 0.000 1.044 66 S CA 1.416 59.625 58.200 0.014 0.000 1.062 66 S CB -0.467 62.740 63.200 0.011 0.000 0.931 66 S HN 0.608 nan 8.310 nan 0.000 0.440 67 Q N 0.906 120.715 119.800 0.016 0.000 2.219 67 Q HA 0.519 4.861 4.340 0.003 0.000 0.209 67 Q C 0.127 176.141 176.000 0.023 0.000 0.854 67 Q CA 0.009 55.822 55.803 0.017 0.000 0.960 67 Q CB 0.601 29.347 28.738 0.013 0.000 1.116 67 Q HN 0.665 nan 8.270 nan 0.000 0.500 68 A N 1.115 123.950 122.820 0.025 0.000 2.454 68 A HA 0.051 4.373 4.320 0.003 0.000 0.260 68 A C 0.316 177.927 177.584 0.046 0.000 1.106 68 A CA -0.210 51.845 52.037 0.031 0.000 0.780 68 A CB 0.321 19.333 19.000 0.020 0.000 1.044 68 A HN 0.143 nan 8.150 nan 0.000 0.498 69 D N 1.167 121.604 120.400 0.062 0.000 2.249 69 D HA 0.048 4.690 4.640 0.003 0.000 0.205 69 D C 0.075 176.437 176.300 0.104 0.000 0.962 69 D CA 1.237 55.286 54.000 0.081 0.000 0.860 69 D CB 0.336 41.190 40.800 0.089 0.000 0.955 69 D HN 0.285 nan 8.370 nan 0.000 0.505 70 V N 1.554 121.521 119.914 0.088 0.000 2.540 70 V HA 0.318 4.440 4.120 0.003 0.000 0.302 70 V C -0.081 176.023 176.094 0.017 0.000 1.035 70 V CA -0.758 61.584 62.300 0.069 0.000 0.873 70 V CB 2.671 34.487 31.823 -0.012 0.000 0.992 70 V HN -0.252 nan 8.190 nan 0.000 0.428 71 V N 3.315 123.298 119.914 0.116 0.000 2.487 71 V HA 0.517 4.639 4.120 0.003 0.000 0.298 71 V C -1.178 175.125 176.094 0.348 0.000 1.028 71 V CA -0.608 61.776 62.300 0.141 0.000 0.860 71 V CB 1.956 33.854 31.823 0.125 0.000 0.991 71 V HN 0.826 nan 8.190 nan 0.000 0.427 72 W N 5.057 126.386 121.300 0.047 0.000 2.529 72 W HA 0.775 5.437 4.660 0.003 0.000 0.321 72 W C 0.079 176.637 176.519 0.065 0.000 1.047 72 W CA -1.270 56.119 57.345 0.073 0.000 1.216 72 W CB 1.714 31.209 29.460 0.059 0.000 1.357 72 W HN 0.632 nan 8.180 nan 0.000 0.489 73 K N 0.255 120.816 120.400 0.268 0.000 2.533 73 K HA 0.617 4.939 4.320 0.003 0.000 0.284 73 K C -0.325 176.306 176.600 0.053 0.000 1.025 73 K CA -0.714 55.649 56.287 0.126 0.000 0.900 73 K CB 1.804 34.352 32.500 0.080 0.000 1.519 73 K HN 0.176 nan 8.250 nan 0.000 0.432 74 V N -0.788 119.035 119.914 -0.152 0.000 2.391 74 V HA 0.052 4.174 4.120 0.003 0.000 0.237 74 V C 0.418 176.449 176.094 -0.105 0.000 1.046 74 V CA 0.878 62.906 62.300 -0.454 0.000 1.053 74 V CB -0.166 31.099 31.823 -0.929 0.000 0.704 74 V HN 0.733 nan 8.190 nan 0.000 0.475 75 Q N 1.329 121.075 119.800 -0.090 0.000 2.221 75 Q HA 0.345 4.687 4.340 0.003 0.000 0.242 75 Q C -0.202 175.782 176.000 -0.026 0.000 0.940 75 Q CA -0.739 55.033 55.803 -0.051 0.000 0.896 75 Q CB 1.200 29.893 28.738 -0.075 0.000 1.226 75 Q HN 0.716 nan 8.270 nan 0.000 0.463 76 R N 1.149 121.621 120.500 -0.047 0.000 2.640 76 R HA 0.170 4.512 4.340 0.003 0.000 0.270 76 R C -2.354 173.935 176.300 -0.018 0.000 1.024 76 R CA -1.233 54.851 56.100 -0.027 0.000 1.085 76 R CB -0.563 29.705 30.300 -0.053 0.000 0.963 76 R HN 0.226 nan 8.270 nan 0.000 0.426 77 P HA -0.021 nan 4.420 nan 0.000 0.269 77 P C -0.343 176.952 177.300 -0.009 0.000 1.209 77 P CA 0.120 63.221 63.100 0.000 0.000 0.776 77 P CB 0.627 32.334 31.700 0.013 0.000 0.876 78 M N 1.618 121.212 119.600 -0.009 0.000 2.243 78 M HA 0.170 4.652 4.480 0.003 0.000 0.341 78 M C 1.255 177.550 176.300 -0.008 0.000 1.130 78 M CA 0.346 55.639 55.300 -0.011 0.000 1.162 78 M CB 0.359 32.952 32.600 -0.011 0.000 1.497 78 M HN 0.418 nan 8.290 nan 0.000 0.456 79 T N -0.864 113.685 114.554 -0.009 0.000 2.923 79 T HA 0.609 4.961 4.350 0.003 0.000 0.281 79 T C 0.976 175.672 174.700 -0.006 0.000 0.995 79 T CA -0.488 61.608 62.100 -0.007 0.000 0.985 79 T CB 1.379 70.242 68.868 -0.009 0.000 1.114 79 T HN 0.665 nan 8.240 nan 0.000 0.548 80 A N 0.006 122.824 122.820 -0.004 0.000 2.019 80 A HA -0.026 4.296 4.320 0.003 0.000 0.219 80 A C 2.199 179.780 177.584 -0.005 0.000 1.164 80 A CA 0.980 53.014 52.037 -0.004 0.000 0.644 80 A CB -0.852 18.147 19.000 -0.003 0.000 0.805 80 A HN 0.857 nan 8.150 nan 0.000 0.449 81 E N 0.272 120.468 120.200 -0.006 0.000 2.204 81 E HA -0.146 4.206 4.350 0.003 0.000 0.194 81 E C 1.298 177.893 176.600 -0.008 0.000 0.989 81 E CA 1.029 57.425 56.400 -0.007 0.000 0.824 81 E CB -0.193 29.503 29.700 -0.008 0.000 0.756 81 E HN 0.786 nan 8.360 nan 0.000 0.477 82 E N -0.680 119.514 120.200 -0.009 0.000 2.489 82 E HA 0.113 4.465 4.350 0.003 0.000 0.193 82 E C 1.013 177.608 176.600 -0.008 0.000 1.057 82 E CA 0.355 56.749 56.400 -0.010 0.000 0.866 82 E CB 0.470 30.163 29.700 -0.012 0.000 0.916 82 E HN 0.312 nan 8.360 nan 0.000 0.500 83 G N 1.327 110.123 108.800 -0.006 0.000 2.195 83 G HA2 -0.227 3.735 3.960 0.003 0.000 0.246 83 G HA3 -0.227 3.735 3.960 0.003 0.000 0.246 83 G C 0.456 175.353 174.900 -0.004 0.000 0.984 83 G CA 0.380 45.476 45.100 -0.005 0.000 0.633 83 G HN 0.223 nan 8.290 nan 0.000 0.525 84 T N 1.071 115.622 114.554 -0.005 0.000 3.008 84 T HA 0.417 4.769 4.350 0.003 0.000 0.328 84 T C -1.291 173.408 174.700 -0.003 0.000 1.020 84 T CA -0.407 61.691 62.100 -0.004 0.000 1.043 84 T CB 1.610 70.475 68.868 -0.005 0.000 1.010 84 T HN 0.145 nan 8.240 nan 0.000 0.466 85 D N 2.631 123.030 120.400 -0.001 0.000 2.508 85 D HA 0.109 4.751 4.640 0.003 0.000 0.224 85 D C 1.137 177.438 176.300 0.003 0.000 1.171 85 D CA -0.087 53.913 54.000 0.000 0.000 1.006 85 D CB 0.553 41.353 40.800 0.001 0.000 1.073 85 D HN 0.531 nan 8.370 nan 0.000 0.513 86 E N 1.165 121.367 120.200 0.003 0.000 2.216 86 E HA -0.107 4.245 4.350 0.003 0.000 0.192 86 E C 2.079 178.686 176.600 0.011 0.000 0.988 86 E CA 0.589 56.993 56.400 0.007 0.000 0.834 86 E CB 0.361 30.065 29.700 0.006 0.000 0.772 86 E HN 0.472 nan 8.360 nan 0.000 0.479 87 V N -0.775 119.144 119.914 0.009 0.000 2.626 87 V HA -0.076 4.046 4.120 0.003 0.000 0.252 87 V C 2.181 178.282 176.094 0.012 0.000 1.067 87 V CA 1.632 63.939 62.300 0.012 0.000 1.081 87 V CB -0.409 31.418 31.823 0.007 0.000 0.686 87 V HN 0.166 nan 8.190 nan 0.000 0.468 88 A N 0.351 123.176 122.820 0.009 0.000 2.019 88 A HA -0.029 4.293 4.320 0.003 0.000 0.219 88 A C 2.045 179.635 177.584 0.011 0.000 1.164 88 A CA 1.967 54.009 52.037 0.009 0.000 0.644 88 A CB -0.622 18.381 19.000 0.006 0.000 0.805 88 A HN 0.529 nan 8.150 nan 0.000 0.449 89 L N -0.232 120.999 121.223 0.012 0.000 2.201 89 L HA 0.085 4.427 4.340 0.003 0.000 0.212 89 L C 0.937 177.819 176.870 0.019 0.000 1.105 89 L CA 0.800 55.649 54.840 0.015 0.000 0.775 89 L CB -0.717 41.351 42.059 0.014 0.000 0.913 89 L HN 0.320 nan 8.230 nan 0.000 0.440 90 I N 0.293 120.877 120.570 0.023 0.000 2.556 90 I HA -0.025 4.147 4.170 0.003 0.000 0.284 90 I C 0.972 177.105 176.117 0.026 0.000 1.114 90 I CA 0.012 61.329 61.300 0.030 0.000 1.418 90 I CB 0.339 38.360 38.000 0.036 0.000 1.394 90 I HN 0.053 nan 8.210 nan 0.000 0.552 91 K N 6.168 126.585 120.400 0.029 0.000 2.355 91 K HA 0.104 4.426 4.320 0.003 0.000 0.270 91 K C -0.174 176.442 176.600 0.026 0.000 1.003 91 K CA -0.354 55.948 56.287 0.026 0.000 0.957 91 K CB 0.553 33.069 32.500 0.027 0.000 0.939 91 K HN 0.506 nan 8.250 nan 0.000 0.482 92 E N 1.093 121.305 120.200 0.021 0.000 2.384 92 E HA 0.040 4.392 4.350 0.003 0.000 0.266 92 E C 0.706 177.319 176.600 0.023 0.000 1.012 92 E CA 0.774 57.185 56.400 0.019 0.000 0.901 92 E CB 0.500 30.209 29.700 0.014 0.000 0.967 92 E HN 0.922 nan 8.360 nan 0.000 0.435 93 G N 1.886 110.701 108.800 0.024 0.000 2.199 93 G HA2 -0.326 3.636 3.960 0.003 0.000 0.254 93 G HA3 -0.326 3.636 3.960 0.003 0.000 0.254 93 G C 0.448 175.374 174.900 0.042 0.000 0.982 93 G CA 0.039 45.156 45.100 0.029 0.000 0.632 93 G HN 0.790 nan 8.290 nan 0.000 0.529 94 A N -0.632 122.216 122.820 0.047 0.000 2.327 94 A HA 0.730 5.052 4.320 0.003 0.000 0.255 94 A C 0.450 178.086 177.584 0.087 0.000 1.099 94 A CA 0.512 52.590 52.037 0.068 0.000 0.801 94 A CB 0.926 19.964 19.000 0.064 0.000 1.062 94 A HN 1.156 nan 8.150 nan 0.000 0.496 95 V N 0.778 120.770 119.914 0.129 0.000 2.459 95 V HA 0.448 4.570 4.120 0.003 0.000 0.295 95 V C -0.583 175.639 176.094 0.215 0.000 1.029 95 V CA -0.398 62.016 62.300 0.190 0.000 0.874 95 V CB 1.147 33.139 31.823 0.281 0.000 0.985 95 V HN 0.748 nan 8.190 nan 0.000 0.438 96 L N 6.416 127.764 121.223 0.209 0.000 2.341 96 L HA 0.730 5.072 4.340 0.003 0.000 0.278 96 L C -0.556 176.492 176.870 0.296 0.000 1.005 96 L CA -0.133 54.840 54.840 0.222 0.000 0.818 96 L CB 1.580 43.716 42.059 0.129 0.000 1.259 96 L HN 0.660 nan 8.230 nan 0.000 0.418 97 M N 6.477 126.278 119.600 0.335 0.000 2.197 97 M HA 0.637 5.119 4.480 0.003 0.000 0.301 97 M C -0.899 175.480 176.300 0.131 0.000 0.987 97 M CA -0.497 54.944 55.300 0.236 0.000 0.921 97 M CB 1.621 34.348 32.600 0.212 0.000 1.569 97 M HN 0.885 nan 8.290 nan 0.000 0.431 98 C N -0.533 118.828 119.300 0.101 0.000 3.249 98 C HA 0.476 4.938 4.460 0.003 0.000 0.350 98 C C -0.684 174.427 174.990 0.201 0.000 1.431 98 C CA -1.046 58.077 59.018 0.176 0.000 1.209 98 C CB 1.401 29.237 27.740 0.160 0.000 1.546 98 C HN 0.904 nan 8.230 nan 0.000 0.450 99 H N 1.529 120.715 119.070 0.193 0.000 3.157 99 H HA 0.362 4.920 4.556 0.003 0.000 0.260 99 H C 0.608 175.962 175.328 0.043 0.000 1.232 99 H CA -0.292 55.826 56.048 0.117 0.000 1.488 99 H CB 0.200 30.081 29.762 0.198 0.000 1.548 99 H HN 0.695 nan 8.280 nan 0.000 0.487 100 L N 3.311 124.603 121.223 0.115 0.000 2.307 100 L HA 0.096 4.438 4.340 0.003 0.000 0.211 100 L C 1.260 178.081 176.870 -0.082 0.000 1.099 100 L CA 0.930 55.769 54.840 -0.003 0.000 0.816 100 L CB -0.075 41.986 42.059 0.004 0.000 0.952 100 L HN 0.956 nan 8.230 nan 0.000 0.455 101 G N -0.077 108.660 108.800 -0.105 0.000 2.305 101 G HA2 -0.367 3.595 3.960 0.003 0.000 0.287 101 G HA3 -0.367 3.595 3.960 0.003 0.000 0.287 101 G C 1.069 175.928 174.900 -0.070 0.000 1.036 101 G CA 0.606 45.637 45.100 -0.116 0.000 0.887 101 G HN 0.536 nan 8.290 nan 0.000 0.505 102 A N -0.684 122.100 122.820 -0.061 0.000 1.940 102 A HA 0.111 4.433 4.320 0.003 0.000 0.219 102 A C 2.427 179.968 177.584 -0.072 0.000 1.176 102 A CA 1.723 53.716 52.037 -0.072 0.000 0.631 102 A CB -0.199 18.740 19.000 -0.101 0.000 0.814 102 A HN 0.806 nan 8.150 nan 0.000 0.446 103 L N -0.282 120.896 121.223 -0.074 0.000 2.291 103 L HA -0.066 4.276 4.340 0.003 0.000 0.214 103 L C 2.230 179.081 176.870 -0.032 0.000 1.120 103 L CA 1.572 56.379 54.840 -0.055 0.000 0.799 103 L CB -0.477 41.552 42.059 -0.050 0.000 0.925 103 L HN 0.635 nan 8.230 nan 0.000 0.446 104 T N -5.272 109.261 114.554 -0.034 0.000 3.054 104 T HA 0.156 4.508 4.350 0.003 0.000 0.255 104 T C 0.745 175.426 174.700 -0.032 0.000 1.035 104 T CA -0.239 61.844 62.100 -0.028 0.000 0.941 104 T CB 0.065 68.917 68.868 -0.027 0.000 1.026 104 T HN 0.113 nan 8.240 nan 0.000 0.533 105 N N 1.465 120.143 118.700 -0.037 0.000 2.733 105 N HA 0.274 5.016 4.740 0.003 0.000 0.271 105 N C 0.588 176.080 175.510 -0.031 0.000 1.720 105 N CA -0.238 52.791 53.050 -0.036 0.000 0.803 105 N CB 1.390 39.849 38.487 -0.047 0.000 1.208 105 N HN 0.220 nan 8.380 nan 0.000 0.498 106 R N 1.379 121.865 120.500 -0.023 0.000 2.096 106 R HA -0.029 4.313 4.340 0.003 0.000 0.235 106 R C -0.873 175.417 176.300 -0.016 0.000 1.127 106 R CA 1.431 57.520 56.100 -0.018 0.000 0.968 106 R CB -0.410 29.883 30.300 -0.011 0.000 0.861 106 R HN 0.165 nan 8.270 nan 0.000 0.440 107 P HA -0.172 nan 4.420 nan 0.000 0.216 107 P C 1.346 178.637 177.300 -0.014 0.000 1.150 107 P CA 0.947 64.039 63.100 -0.013 0.000 0.843 107 P CB 0.007 31.699 31.700 -0.013 0.000 0.787 108 V N -0.705 119.198 119.914 -0.018 0.000 2.548 108 V HA -0.153 3.969 4.120 0.003 0.000 0.249 108 V C 2.140 178.224 176.094 -0.017 0.000 1.055 108 V CA 1.497 63.786 62.300 -0.017 0.000 1.065 108 V CB -0.707 31.103 31.823 -0.022 0.000 0.681 108 V HN -0.093 nan 8.190 nan 0.000 0.462 109 V N -0.200 119.702 119.914 -0.020 0.000 2.307 109 V HA -0.244 3.878 4.120 0.003 0.000 0.245 109 V C 2.388 178.473 176.094 -0.015 0.000 1.045 109 V CA 2.343 64.630 62.300 -0.021 0.000 1.024 109 V CB -0.671 31.137 31.823 -0.024 0.000 0.651 109 V HN 0.604 nan 8.190 nan 0.000 0.449 110 E N 0.185 120.378 120.200 -0.011 0.000 2.038 110 E HA -0.252 4.099 4.350 0.003 0.000 0.195 110 E C 2.338 178.934 176.600 -0.007 0.000 1.000 110 E CA 1.511 57.906 56.400 -0.008 0.000 0.803 110 E CB -0.343 29.353 29.700 -0.006 0.000 0.750 110 E HN 0.584 nan 8.360 nan 0.000 0.448 111 A N 0.801 123.617 122.820 -0.007 0.000 1.902 111 A HA -0.170 4.152 4.320 0.003 0.000 0.217 111 A C 2.166 179.748 177.584 -0.003 0.000 1.181 111 A CA 1.118 53.153 52.037 -0.004 0.000 0.623 111 A CB -0.614 18.383 19.000 -0.005 0.000 0.818 111 A HN 0.155 nan 8.150 nan 0.000 0.443 112 L N -0.735 120.485 121.223 -0.005 0.000 2.083 112 L HA -0.149 4.193 4.340 0.003 0.000 0.209 112 L C 2.717 179.583 176.870 -0.007 0.000 1.083 112 L CA 1.692 56.530 54.840 -0.005 0.000 0.752 112 L CB -0.810 41.243 42.059 -0.009 0.000 0.899 112 L HN 0.332 nan 8.230 nan 0.000 0.433 113 T N -0.630 113.918 114.554 -0.010 0.000 2.833 113 T HA -0.175 4.177 4.350 0.003 0.000 0.269 113 T C 1.862 176.560 174.700 -0.004 0.000 1.054 113 T CA 1.092 63.186 62.100 -0.009 0.000 1.135 113 T CB -0.096 68.767 68.868 -0.009 0.000 0.869 113 T HN 0.295 nan 8.240 nan 0.000 0.466 114 K N 0.885 121.284 120.400 -0.002 0.000 2.097 114 K HA -0.004 4.318 4.320 0.003 0.000 0.206 114 K C 2.059 178.660 176.600 0.002 0.000 1.049 114 K CA 0.946 57.233 56.287 0.000 0.000 0.933 114 K CB -0.062 32.438 32.500 0.000 0.000 0.717 114 K HN 0.243 nan 8.250 nan 0.000 0.442 115 R N 0.907 121.409 120.500 0.003 0.000 2.356 115 R HA 0.107 4.449 4.340 0.003 0.000 0.234 115 R C -0.301 176.003 176.300 0.007 0.000 0.929 115 R CA 0.021 56.125 56.100 0.006 0.000 1.084 115 R CB 0.180 30.485 30.300 0.009 0.000 1.105 115 R HN 0.080 nan 8.270 nan 0.000 0.515 116 K N 0.737 121.139 120.400 0.003 0.000 3.035 116 K HA -0.193 4.129 4.320 0.003 0.000 0.262 116 K C -0.446 176.156 176.600 0.003 0.000 1.024 116 K CA 0.807 57.096 56.287 0.002 0.000 0.748 116 K CB -1.643 30.861 32.500 0.006 0.000 1.247 116 K HN 0.332 nan 8.250 nan 0.000 0.482 117 I N 1.242 121.811 120.570 -0.000 0.000 2.395 117 I HA 0.034 4.206 4.170 0.003 0.000 0.289 117 I C 0.880 176.980 176.117 -0.028 0.000 1.023 117 I CA -0.190 61.111 61.300 0.002 0.000 1.350 117 I CB 1.377 39.383 38.000 0.010 0.000 1.409 117 I HN -0.049 nan 8.210 nan 0.000 0.507 118 T N 6.320 120.853 114.554 -0.035 0.000 2.729 118 T HA 0.491 4.843 4.350 0.003 0.000 0.296 118 T C 0.051 174.628 174.700 -0.205 0.000 0.928 118 T CA -0.474 61.546 62.100 -0.133 0.000 1.045 118 T CB 0.644 69.451 68.868 -0.102 0.000 0.902 118 T HN 0.662 nan 8.240 nan 0.000 0.500 119 A N 3.860 126.511 122.820 -0.282 0.000 2.318 119 A HA 0.700 5.022 4.320 0.003 0.000 0.324 119 A C -1.257 176.112 177.584 -0.359 0.000 1.170 119 A CA -0.733 51.183 52.037 -0.201 0.000 0.810 119 A CB 0.620 19.571 19.000 -0.081 0.000 1.198 119 A HN 0.798 nan 8.150 nan 0.000 0.484 120 Y N 1.411 121.748 120.300 0.062 0.000 2.356 120 Y HA 0.505 5.056 4.550 0.003 0.000 0.334 120 Y C 0.707 176.565 175.900 -0.070 0.000 0.958 120 Y CA -0.479 57.633 58.100 0.019 0.000 1.196 120 Y CB 1.716 40.230 38.460 0.089 0.000 1.137 120 Y HN 0.777 nan 8.280 nan 0.000 0.485 121 A N 4.972 127.810 122.820 0.030 0.000 2.376 121 A HA 0.254 4.575 4.320 0.003 0.000 0.298 121 A C 1.081 178.611 177.584 -0.090 0.000 1.271 121 A CA -0.460 51.565 52.037 -0.020 0.000 0.926 121 A CB 0.124 19.096 19.000 -0.047 0.000 1.141 121 A HN 0.856 nan 8.150 nan 0.000 0.539 122 M N 1.714 121.231 119.600 -0.139 0.000 2.279 122 M HA -0.128 4.354 4.480 0.003 0.000 0.264 122 M C 2.134 178.288 176.300 -0.243 0.000 1.062 122 M CA 1.504 56.624 55.300 -0.300 0.000 1.099 122 M CB -0.863 31.508 32.600 -0.382 0.000 1.394 122 M HN 0.951 nan 8.290 nan 0.000 0.426 123 E N 0.755 120.876 120.200 -0.132 0.000 2.338 123 E HA -0.148 4.203 4.350 0.003 0.000 0.197 123 E C 1.475 178.027 176.600 -0.080 0.000 1.007 123 E CA 0.955 57.284 56.400 -0.118 0.000 0.849 123 E CB -0.715 29.006 29.700 0.036 0.000 0.774 123 E HN 0.508 nan 8.360 nan 0.000 0.506 124 L N 0.802 121.979 121.223 -0.076 0.000 2.653 124 L HA 0.238 4.580 4.340 0.003 0.000 0.232 124 L C 0.939 177.789 176.870 -0.033 0.000 1.169 124 L CA -0.622 54.192 54.840 -0.043 0.000 0.951 124 L CB -0.308 41.719 42.059 -0.052 0.000 1.181 124 L HN 0.054 nan 8.230 nan 0.000 0.460 125 M N 2.674 122.220 119.600 -0.090 0.000 2.260 125 M HA 0.133 4.615 4.480 0.003 0.000 0.348 125 M C -1.984 174.302 176.300 -0.025 0.000 1.342 125 M CA -1.480 53.771 55.300 -0.082 0.000 1.040 125 M CB 0.048 32.562 32.600 -0.144 0.000 1.810 125 M HN -0.179 nan 8.290 nan 0.000 0.453 126 P HA 0.088 nan 4.420 nan 0.000 0.271 126 P C -1.181 176.123 177.300 0.007 0.000 1.218 126 P CA 0.056 63.169 63.100 0.022 0.000 0.780 126 P CB 0.308 32.033 31.700 0.042 0.000 0.901 127 R N 2.775 123.278 120.500 0.006 0.000 3.701 127 R HA 0.326 4.668 4.340 0.003 0.000 0.210 127 R C 0.424 176.726 176.300 0.003 0.000 1.598 127 R CA -0.164 55.935 56.100 -0.001 0.000 1.427 127 R CB -0.874 29.426 30.300 -0.001 0.000 1.339 127 R HN 0.545 nan 8.270 nan 0.000 0.720 128 I N -3.276 117.297 120.570 0.004 0.000 2.740 128 I HA 0.399 4.571 4.170 0.003 0.000 0.303 128 I C 0.865 176.983 176.117 0.001 0.000 1.044 128 I CA -0.925 60.378 61.300 0.006 0.000 1.064 128 I CB 2.390 40.398 38.000 0.013 0.000 1.249 128 I HN -0.024 nan 8.210 nan 0.000 0.433 129 S N 1.893 117.593 115.700 -0.000 0.000 2.370 129 S HA -0.184 4.288 4.470 0.003 0.000 0.226 129 S C 1.782 176.380 174.600 -0.003 0.000 1.033 129 S CA 1.710 59.908 58.200 -0.004 0.000 1.011 129 S CB -0.521 62.676 63.200 -0.004 0.000 0.852 129 S HN 0.743 nan 8.310 nan 0.000 0.457 130 R N 1.156 121.656 120.500 0.001 0.000 2.159 130 R HA -0.058 4.284 4.340 0.003 0.000 0.237 130 R C 1.614 177.918 176.300 0.007 0.000 1.131 130 R CA 1.288 57.390 56.100 0.003 0.000 0.982 130 R CB -0.226 30.078 30.300 0.007 0.000 0.868 130 R HN 0.401 nan 8.270 nan 0.000 0.453 131 A N -0.553 122.273 122.820 0.009 0.000 2.387 131 A HA 0.106 4.428 4.320 0.003 0.000 0.234 131 A C 1.338 178.912 177.584 -0.016 0.000 1.253 131 A CA -0.343 51.700 52.037 0.011 0.000 0.894 131 A CB 0.247 19.261 19.000 0.023 0.000 0.963 131 A HN 0.350 nan 8.150 nan 0.000 0.508 132 Q N 0.305 120.093 119.800 -0.020 0.000 2.170 132 Q HA -0.147 4.195 4.340 0.003 0.000 0.203 132 Q C 2.147 178.121 176.000 -0.043 0.000 0.976 132 Q CA 1.736 57.520 55.803 -0.032 0.000 0.858 132 Q CB -0.171 28.553 28.738 -0.024 0.000 0.907 132 Q HN 0.811 nan 8.270 nan 0.000 0.433 133 S N -0.410 115.270 115.700 -0.034 0.000 2.515 133 S HA -0.019 4.453 4.470 0.003 0.000 0.231 133 S C 1.581 176.144 174.600 -0.061 0.000 0.987 133 S CA 0.622 58.798 58.200 -0.040 0.000 0.936 133 S CB -0.003 63.184 63.200 -0.022 0.000 0.766 133 S HN 0.292 nan 8.310 nan 0.000 0.528 134 M N 1.198 120.760 119.600 -0.063 0.000 2.333 134 M HA 0.313 4.795 4.480 0.003 0.000 0.257 134 M C -0.220 175.964 176.300 -0.194 0.000 1.078 134 M CA -0.129 55.112 55.300 -0.098 0.000 1.005 134 M CB 0.267 32.868 32.600 0.001 0.000 1.444 134 M HN 0.049 nan 8.290 nan 0.000 0.496 135 D N 1.921 122.221 120.400 -0.166 0.000 2.380 135 D HA 0.172 4.814 4.640 0.003 0.000 0.230 135 D C 0.943 177.108 176.300 -0.226 0.000 1.154 135 D CA -0.250 53.641 54.000 -0.182 0.000 0.859 135 D CB 0.695 41.427 40.800 -0.114 0.000 1.045 135 D HN 0.440 nan 8.370 nan 0.000 0.495 136 I N 0.717 121.091 120.570 -0.327 0.000 2.761 136 I HA -0.055 4.117 4.170 0.003 0.000 0.261 136 I C 1.185 177.168 176.117 -0.224 0.000 1.198 136 I CA 0.106 61.187 61.300 -0.365 0.000 1.482 136 I CB -0.045 37.581 38.000 -0.622 0.000 1.100 136 I HN 0.220 nan 8.210 nan 0.000 0.445 137 L N 1.055 122.155 121.223 -0.205 0.000 2.046 137 L HA -0.148 4.194 4.340 0.003 0.000 0.208 137 L C 2.918 179.745 176.870 -0.072 0.000 1.077 137 L CA 2.063 56.825 54.840 -0.129 0.000 0.747 137 L CB -1.189 40.807 42.059 -0.105 0.000 0.896 137 L HN 0.478 nan 8.230 nan 0.000 0.432 138 S N -1.051 114.604 115.700 -0.075 0.000 2.345 138 S HA -0.170 4.302 4.470 0.003 0.000 0.220 138 S C 2.339 176.918 174.600 -0.035 0.000 1.031 138 S CA 1.687 59.859 58.200 -0.046 0.000 0.996 138 S CB -0.376 62.795 63.200 -0.049 0.000 0.882 138 S HN 0.621 nan 8.310 nan 0.000 0.445 139 S N 0.817 116.485 115.700 -0.054 0.000 2.368 139 S HA -0.115 4.357 4.470 0.003 0.000 0.225 139 S C 1.986 176.587 174.600 0.002 0.000 1.030 139 S CA 0.999 59.179 58.200 -0.033 0.000 0.999 139 S CB -0.669 62.498 63.200 -0.054 0.000 0.844 139 S HN 0.547 nan 8.310 nan 0.000 0.459 140 Q N 1.627 121.435 119.800 0.012 0.000 2.096 140 Q HA 0.040 4.382 4.340 0.003 0.000 0.197 140 Q C 2.769 178.795 176.000 0.043 0.000 0.964 140 Q CA 1.676 57.509 55.803 0.050 0.000 0.838 140 Q CB -0.939 27.850 28.738 0.084 0.000 0.906 140 Q HN 0.829 nan 8.270 nan 0.000 0.444 141 S N 0.967 116.685 115.700 0.029 0.000 2.423 141 S HA -0.122 4.350 4.470 0.003 0.000 0.231 141 S C 1.684 176.312 174.600 0.047 0.000 1.014 141 S CA 1.109 59.332 58.200 0.038 0.000 0.965 141 S CB -0.360 62.856 63.200 0.027 0.000 0.785 141 S HN 0.383 nan 8.310 nan 0.000 0.495 142 N N 1.668 120.390 118.700 0.037 0.000 2.084 142 N HA -0.069 4.673 4.740 0.003 0.000 0.190 142 N C 1.814 177.368 175.510 0.074 0.000 1.030 142 N CA 1.611 54.688 53.050 0.045 0.000 0.849 142 N CB -0.283 38.217 38.487 0.021 0.000 1.012 142 N HN 0.478 nan 8.380 nan 0.000 0.423 143 L N 0.654 121.917 121.223 0.066 0.000 2.201 143 L HA -0.050 4.292 4.340 0.003 0.000 0.212 143 L C 2.664 179.627 176.870 0.155 0.000 1.105 143 L CA 0.822 55.724 54.840 0.102 0.000 0.775 143 L CB -0.424 41.669 42.059 0.056 0.000 0.913 143 L HN 0.201 nan 8.230 nan 0.000 0.440 144 A N 0.490 123.372 122.820 0.103 0.000 1.930 144 A HA -0.085 4.237 4.320 0.003 0.000 0.217 144 A C 2.415 180.053 177.584 0.089 0.000 1.175 144 A CA 1.592 53.682 52.037 0.089 0.000 0.627 144 A CB -1.060 17.982 19.000 0.069 0.000 0.815 144 A HN 0.417 nan 8.150 nan 0.000 0.443 145 G N -1.435 107.424 108.800 0.098 0.000 2.418 145 G HA2 -0.264 3.698 3.960 0.003 0.000 0.217 145 G HA3 -0.264 3.698 3.960 0.003 0.000 0.217 145 G C 1.538 176.498 174.900 0.100 0.000 1.158 145 G CA 1.251 46.406 45.100 0.091 0.000 0.771 145 G HN 0.624 nan 8.290 nan 0.000 0.545 146 Y N 1.282 121.596 120.300 0.023 0.000 2.097 146 Y HA -0.105 4.446 4.550 0.003 0.000 0.282 146 Y C 2.908 178.813 175.900 0.008 0.000 1.152 146 Y CA 2.095 60.203 58.100 0.014 0.000 1.136 146 Y CB -0.164 38.298 38.460 0.005 0.000 0.975 146 Y HN 0.013 nan 8.280 nan 0.000 0.498 147 R N 0.979 121.446 120.500 -0.056 0.000 2.091 147 R HA -0.154 4.188 4.340 0.003 0.000 0.238 147 R C 2.425 178.639 176.300 -0.144 0.000 1.136 147 R CA 1.310 57.324 56.100 -0.143 0.000 0.959 147 R CB -1.272 29.041 30.300 0.021 0.000 0.856 147 R HN 0.568 nan 8.270 nan 0.000 0.437 148 A N -0.021 122.768 122.820 -0.052 0.000 1.917 148 A HA -0.144 4.178 4.320 0.003 0.000 0.219 148 A C 2.444 180.014 177.584 -0.022 0.000 1.182 148 A CA 1.878 53.914 52.037 -0.002 0.000 0.633 148 A CB -0.556 18.465 19.000 0.036 0.000 0.819 148 A HN 0.168 nan 8.150 nan 0.000 0.448 149 V N 0.339 120.200 119.914 -0.089 0.000 2.379 149 V HA -0.186 3.936 4.120 0.003 0.000 0.245 149 V C 2.394 178.361 176.094 -0.211 0.000 1.044 149 V CA 1.459 63.707 62.300 -0.088 0.000 1.036 149 V CB -0.585 31.178 31.823 -0.099 0.000 0.664 149 V HN 0.504 nan 8.190 nan 0.000 0.453 150 I N 0.352 120.719 120.570 -0.338 0.000 2.286 150 I HA -0.185 3.987 4.170 0.003 0.000 0.248 150 I C 2.250 178.301 176.117 -0.110 0.000 1.115 150 I CA 1.604 62.724 61.300 -0.300 0.000 1.392 150 I CB -1.201 36.562 38.000 -0.396 0.000 1.065 150 I HN 0.348 nan 8.210 nan 0.000 0.418 151 D N 0.807 121.169 120.400 -0.063 0.000 2.144 151 D HA -0.088 4.553 4.640 0.003 0.000 0.200 151 D C 2.271 178.662 176.300 0.151 0.000 0.978 151 D CA 1.451 55.486 54.000 0.059 0.000 0.833 151 D CB -0.365 40.487 40.800 0.086 0.000 0.961 151 D HN 0.347 nan 8.370 nan 0.000 0.470 152 G N 0.949 109.818 108.800 0.115 0.000 2.421 152 G HA2 -0.204 3.758 3.960 0.003 0.000 0.216 152 G HA3 -0.204 3.758 3.960 0.003 0.000 0.216 152 G C 1.716 176.776 174.900 0.267 0.000 1.171 152 G CA 1.243 46.449 45.100 0.177 0.000 0.775 152 G HN 0.384 nan 8.290 nan 0.000 0.543 153 A N -0.357 122.554 122.820 0.153 0.000 1.969 153 A HA 0.012 4.334 4.320 0.003 0.000 0.218 153 A C 2.185 179.883 177.584 0.190 0.000 1.169 153 A CA 1.610 53.721 52.037 0.124 0.000 0.635 153 A CB -0.571 18.176 19.000 -0.422 0.000 0.810 153 A HN 0.474 nan 8.150 nan 0.000 0.445 154 Y N 0.675 121.000 120.300 0.042 0.000 2.163 154 Y HA -0.135 4.417 4.550 0.003 0.000 0.288 154 Y C 2.167 178.124 175.900 0.095 0.000 1.136 154 Y CA 2.034 60.162 58.100 0.047 0.000 1.147 154 Y CB 0.098 38.569 38.460 0.020 0.000 0.987 154 Y HN 0.302 nan 8.280 nan 0.000 0.509 155 E N -0.404 119.940 120.200 0.239 0.000 2.358 155 E HA -0.086 4.266 4.350 0.003 0.000 0.195 155 E C -0.134 176.579 176.600 0.188 0.000 1.010 155 E CA 0.189 56.690 56.400 0.170 0.000 0.856 155 E CB -0.366 29.464 29.700 0.216 0.000 0.795 155 E HN 0.232 nan 8.360 nan 0.000 0.504 156 F N 0.980 120.966 119.950 0.060 0.000 2.384 156 F HA 0.350 4.878 4.527 0.002 0.000 0.338 156 F C 1.009 176.825 175.800 0.027 0.000 1.103 156 F CA -0.932 57.108 58.000 0.067 0.000 1.157 156 F CB 1.194 40.285 39.000 0.151 0.000 1.167 156 F HN -0.174 nan 8.300 nan 0.000 0.529 157 A N 6.452 128.954 122.820 -0.529 0.000 2.345 157 A HA 0.312 4.634 4.320 0.003 0.000 0.225 157 A C 0.682 177.912 177.584 -0.591 0.000 1.243 157 A CA -0.115 51.656 52.037 -0.444 0.000 0.875 157 A CB -0.266 18.568 19.000 -0.277 0.000 0.929 157 A HN 0.684 nan 8.150 nan 0.000 0.502 158 R N -1.021 118.846 120.500 -1.055 0.000 2.892 158 R HA 0.677 5.019 4.340 0.003 0.000 0.265 158 R C -0.310 175.912 176.300 -0.130 0.000 1.025 158 R CA -0.424 55.346 56.100 -0.551 0.000 0.982 158 R CB 1.611 31.612 30.300 -0.499 0.000 1.185 158 R HN 0.197 nan 8.270 nan 0.000 0.484 159 A N 1.014 123.855 122.820 0.035 0.000 2.371 159 A HA 0.224 4.546 4.320 0.003 0.000 0.257 159 A C 0.348 178.137 177.584 0.342 0.000 1.089 159 A CA -0.249 51.900 52.037 0.186 0.000 0.794 159 A CB 0.062 19.126 19.000 0.106 0.000 1.029 159 A HN 0.683 nan 8.150 nan 0.000 0.488 160 F N 1.506 121.534 119.950 0.130 0.000 2.113 160 F HA 0.022 4.551 4.527 0.002 0.000 0.297 160 F C -1.008 174.842 175.800 0.082 0.000 1.103 160 F CA 0.973 59.046 58.000 0.122 0.000 1.248 160 F CB -0.903 38.149 39.000 0.086 0.000 0.999 160 F HN 0.330 nan 8.300 nan 0.000 0.475 161 P HA 0.063 nan 4.420 nan 0.000 0.276 161 P C -0.255 177.098 177.300 0.089 0.000 1.244 161 P CA -0.420 62.762 63.100 0.136 0.000 0.801 161 P CB 0.743 32.513 31.700 0.117 0.000 1.006 162 M N 2.473 122.109 119.600 0.060 0.000 2.245 162 M HA 0.241 4.723 4.480 0.003 0.000 0.344 162 M C -0.676 175.648 176.300 0.040 0.000 1.170 162 M CA 0.809 56.134 55.300 0.042 0.000 1.135 162 M CB -0.128 32.490 32.600 0.029 0.000 1.574 162 M HN 0.255 nan 8.290 nan 0.000 0.452 163 M N 6.182 125.801 119.600 0.032 0.000 2.165 163 M HA 0.392 4.874 4.480 0.003 0.000 0.283 163 M C -1.481 174.830 176.300 0.018 0.000 0.978 163 M CA -0.207 55.109 55.300 0.026 0.000 0.948 163 M CB 2.195 34.811 32.600 0.027 0.000 1.599 163 M HN 0.677 nan 8.290 nan 0.000 0.450 164 M N 3.295 122.905 119.600 0.016 0.000 2.063 164 M HA 0.415 4.897 4.480 0.003 0.000 0.348 164 M C 0.069 176.375 176.300 0.010 0.000 1.180 164 M CA -0.401 54.907 55.300 0.012 0.000 1.059 164 M CB 1.046 33.653 32.600 0.012 0.000 1.544 164 M HN 0.691 nan 8.290 nan 0.000 0.447 165 T N -0.577 113.982 114.554 0.008 0.000 2.888 165 T HA 0.697 5.049 4.350 0.003 0.000 0.288 165 T C 0.913 175.616 174.700 0.005 0.000 1.063 165 T CA -0.453 61.651 62.100 0.007 0.000 1.010 165 T CB 1.693 70.564 68.868 0.006 0.000 1.214 165 T HN 0.569 nan 8.240 nan 0.000 0.533 166 A N 0.336 123.158 122.820 0.004 0.000 1.972 166 A HA 0.304 4.626 4.320 0.003 0.000 0.219 166 A C 2.343 179.928 177.584 0.002 0.000 1.169 166 A CA 1.700 53.739 52.037 0.003 0.000 0.635 166 A CB -1.334 17.667 19.000 0.002 0.000 0.810 166 A HN 1.316 nan 8.150 nan 0.000 0.446 167 A N -1.820 121.001 122.820 0.001 0.000 2.218 167 A HA 0.504 4.825 4.320 0.003 0.000 0.209 167 A C 1.170 178.754 177.584 -0.000 0.000 1.168 167 A CA 1.203 53.240 52.037 -0.000 0.000 0.804 167 A CB -0.563 18.436 19.000 -0.002 0.000 0.834 167 A HN 1.931 nan 8.150 nan 0.000 0.482 168 G N -2.409 106.391 108.800 0.001 0.000 2.353 168 G HA2 0.303 4.265 3.960 0.003 0.000 0.424 168 G HA3 0.303 4.265 3.960 0.003 0.000 0.424 168 G C -0.717 174.185 174.900 0.003 0.000 1.320 168 G CA -0.330 44.770 45.100 0.001 0.000 0.995 168 G HN 0.355 nan 8.290 nan 0.000 0.580 169 T N 0.239 114.795 114.554 0.004 0.000 2.824 169 T HA 0.675 5.027 4.350 0.003 0.000 0.280 169 T C 0.328 175.032 174.700 0.006 0.000 0.995 169 T CA 0.094 62.198 62.100 0.006 0.000 1.009 169 T CB 1.435 70.308 68.868 0.007 0.000 0.955 169 T HN 1.683 nan 8.240 nan 0.000 0.452 170 V N 1.916 121.836 119.914 0.009 0.000 2.495 170 V HA 0.736 4.858 4.120 0.003 0.000 0.298 170 V C -2.574 173.531 176.094 0.019 0.000 1.031 170 V CA -2.741 59.565 62.300 0.011 0.000 0.871 170 V CB 1.224 33.051 31.823 0.007 0.000 0.988 170 V HN 0.617 nan 8.190 nan 0.000 0.432 171 P HA 0.411 nan 4.420 nan 0.000 0.276 171 P C -2.720 174.598 177.300 0.030 0.000 1.261 171 P CA -1.639 61.473 63.100 0.020 0.000 0.800 171 P CB 0.151 31.861 31.700 0.016 0.000 1.066 172 P HA 0.127 nan 4.420 nan 0.000 0.272 172 P C -0.461 176.829 177.300 -0.016 0.000 1.240 172 P CA -0.132 62.974 63.100 0.010 0.000 0.791 172 P CB 0.258 31.954 31.700 -0.007 0.000 0.978 173 A N 2.825 125.597 122.820 -0.080 0.000 2.371 173 A HA 0.304 4.626 4.320 0.003 0.000 0.257 173 A C 0.338 177.751 177.584 -0.285 0.000 1.089 173 A CA -0.386 51.525 52.037 -0.209 0.000 0.794 173 A CB -0.061 18.619 19.000 -0.534 0.000 1.029 173 A HN 0.450 nan 8.150 nan 0.000 0.488 174 R N 1.199 121.542 120.500 -0.263 0.000 2.338 174 R HA 0.529 4.871 4.340 0.003 0.000 0.317 174 R C -1.390 174.753 176.300 -0.263 0.000 0.968 174 R CA -0.507 55.465 56.100 -0.213 0.000 0.849 174 R CB 1.723 31.945 30.300 -0.131 0.000 1.128 174 R HN 0.448 nan 8.270 nan 0.000 0.448 175 V N 4.872 124.653 119.914 -0.223 0.000 2.555 175 V HA 0.418 4.540 4.120 0.003 0.000 0.302 175 V C -0.362 175.654 176.094 -0.131 0.000 1.038 175 V CA -0.840 61.347 62.300 -0.188 0.000 0.887 175 V CB 2.108 33.834 31.823 -0.162 0.000 0.991 175 V HN 0.610 nan 8.190 nan 0.000 0.434 176 L N 5.096 126.255 121.223 -0.107 0.000 2.343 176 L HA 0.610 4.952 4.340 0.003 0.000 0.278 176 L C -1.016 175.778 176.870 -0.127 0.000 0.996 176 L CA -0.534 54.206 54.840 -0.167 0.000 0.831 176 L CB 1.781 43.731 42.059 -0.181 0.000 1.232 176 L HN 0.456 nan 8.230 nan 0.000 0.413 177 V N 5.235 125.047 119.914 -0.170 0.000 2.350 177 V HA 0.306 4.428 4.120 0.003 0.000 0.276 177 V C -0.319 175.681 176.094 -0.157 0.000 1.028 177 V CA -0.274 61.992 62.300 -0.057 0.000 0.860 177 V CB 1.028 32.847 31.823 -0.008 0.000 0.990 177 V HN 0.416 nan 8.190 nan 0.000 0.453 178 F N 2.987 122.929 119.950 -0.013 0.000 2.411 178 F HA 0.681 5.210 4.527 0.004 0.000 0.355 178 F C 0.947 176.754 175.800 0.012 0.000 1.117 178 F CA -0.020 57.973 58.000 -0.012 0.000 1.139 178 F CB 1.326 40.315 39.000 -0.018 0.000 1.120 178 F HN 0.742 nan 8.300 nan 0.000 0.493 179 G N 2.225 111.122 108.800 0.161 0.000 3.436 179 G HA2 0.009 3.970 3.960 0.003 0.000 0.685 179 G HA3 0.009 3.970 3.960 0.003 0.000 0.685 179 G C -1.093 173.867 174.900 0.100 0.000 1.039 179 G CA -1.009 44.167 45.100 0.126 0.000 0.879 179 G HN 0.669 nan 8.290 nan 0.000 0.478 180 V N 3.698 123.672 119.914 0.101 0.000 2.611 180 V HA 0.637 4.759 4.120 0.003 0.000 0.286 180 V C 1.390 177.523 176.094 0.065 0.000 1.118 180 V CA 0.433 62.786 62.300 0.089 0.000 1.334 180 V CB 0.180 32.076 31.823 0.121 0.000 1.555 180 V HN 1.262 nan 8.190 nan 0.000 0.594 181 G N 0.319 109.154 108.800 0.058 0.000 2.574 181 G HA2 0.387 4.349 3.960 0.003 0.000 0.248 181 G HA3 0.387 4.349 3.960 0.003 0.000 0.248 181 G C 1.102 176.025 174.900 0.039 0.000 1.422 181 G CA 0.075 45.200 45.100 0.042 0.000 1.051 181 G HN 0.065 nan 8.290 nan 0.000 0.560 182 V N 1.079 121.011 119.914 0.031 0.000 2.255 182 V HA -0.194 3.928 4.120 0.003 0.000 0.247 182 V C 3.381 179.500 176.094 0.041 0.000 1.051 182 V CA 2.736 65.053 62.300 0.029 0.000 1.018 182 V CB -1.171 30.662 31.823 0.017 0.000 0.641 182 V HN 0.756 nan 8.190 nan 0.000 0.445 183 A N 0.426 123.274 122.820 0.047 0.000 1.883 183 A HA -0.140 4.181 4.320 0.003 0.000 0.217 183 A C 2.433 180.056 177.584 0.065 0.000 1.186 183 A CA 2.147 54.220 52.037 0.059 0.000 0.624 183 A CB -1.370 17.666 19.000 0.059 0.000 0.822 183 A HN 0.560 nan 8.150 nan 0.000 0.444 184 G N -0.309 108.529 108.800 0.063 0.000 2.440 184 G HA2 -0.176 3.786 3.960 0.003 0.000 0.218 184 G HA3 -0.176 3.786 3.960 0.003 0.000 0.218 184 G C 1.563 176.501 174.900 0.062 0.000 1.154 184 G CA 1.082 46.222 45.100 0.067 0.000 0.767 184 G HN 0.441 nan 8.290 nan 0.000 0.552 185 L N -0.440 120.817 121.223 0.056 0.000 2.056 185 L HA -0.074 4.267 4.340 0.003 0.000 0.207 185 L C 2.928 179.834 176.870 0.059 0.000 1.078 185 L CA 1.280 56.151 54.840 0.051 0.000 0.749 185 L CB -0.290 41.793 42.059 0.039 0.000 0.901 185 L HN 0.223 nan 8.230 nan 0.000 0.433 186 Q N -0.033 119.807 119.800 0.067 0.000 2.172 186 Q HA -0.087 4.255 4.340 0.003 0.000 0.200 186 Q C 2.149 178.210 176.000 0.101 0.000 0.964 186 Q CA 1.588 57.444 55.803 0.087 0.000 0.855 186 Q CB -0.118 28.680 28.738 0.100 0.000 0.918 186 Q HN 0.433 nan 8.270 nan 0.000 0.444 187 A N 0.080 122.952 122.820 0.086 0.000 1.898 187 A HA -0.135 4.187 4.320 0.003 0.000 0.216 187 A C 2.065 179.698 177.584 0.081 0.000 1.181 187 A CA 1.355 53.438 52.037 0.078 0.000 0.620 187 A CB -0.684 18.358 19.000 0.070 0.000 0.819 187 A HN 0.445 nan 8.150 nan 0.000 0.442 188 I N -0.159 120.453 120.570 0.070 0.000 2.163 188 I HA -0.316 3.856 4.170 0.003 0.000 0.243 188 I C 2.969 179.129 176.117 0.073 0.000 1.085 188 I CA 1.228 62.566 61.300 0.063 0.000 1.347 188 I CB -0.306 37.725 38.000 0.051 0.000 1.044 188 I HN 0.361 nan 8.210 nan 0.000 0.408 189 A N 0.054 122.918 122.820 0.074 0.000 1.930 189 A HA -0.178 4.144 4.320 0.003 0.000 0.217 189 A C 2.370 180.011 177.584 0.095 0.000 1.175 189 A CA 2.347 54.430 52.037 0.076 0.000 0.627 189 A CB -0.988 18.053 19.000 0.069 0.000 0.815 189 A HN 0.404 nan 8.150 nan 0.000 0.443 190 T N 0.111 114.732 114.554 0.112 0.000 2.812 190 T HA 0.099 4.450 4.350 0.003 0.000 0.264 190 T C 2.253 177.021 174.700 0.114 0.000 1.042 190 T CA 1.270 63.440 62.100 0.117 0.000 1.140 190 T CB -0.392 68.543 68.868 0.112 0.000 0.870 190 T HN 0.561 nan 8.240 nan 0.000 0.445 191 A N 1.777 124.690 122.820 0.155 0.000 1.902 191 A HA -0.108 4.214 4.320 0.003 0.000 0.217 191 A C 2.295 180.017 177.584 0.231 0.000 1.181 191 A CA 1.459 53.668 52.037 0.287 0.000 0.623 191 A CB -0.439 18.700 19.000 0.232 0.000 0.818 191 A HN 0.306 nan 8.150 nan 0.000 0.443 192 K N -0.217 120.263 120.400 0.134 0.000 2.057 192 K HA -0.157 4.165 4.320 0.003 0.000 0.206 192 K C 2.356 179.018 176.600 0.104 0.000 1.050 192 K CA 1.414 57.760 56.287 0.099 0.000 0.935 192 K CB -0.189 32.350 32.500 0.065 0.000 0.715 192 K HN 0.691 nan 8.250 nan 0.000 0.439 193 R N 0.502 121.062 120.500 0.101 0.000 2.148 193 R HA -0.068 4.273 4.340 0.003 0.000 0.227 193 R C 1.988 178.347 176.300 0.098 0.000 1.103 193 R CA 0.943 57.094 56.100 0.086 0.000 0.983 193 R CB -0.528 29.818 30.300 0.076 0.000 0.874 193 R HN 0.140 nan 8.270 nan 0.000 0.451 194 L N 0.452 121.755 121.223 0.135 0.000 2.465 194 L HA 0.104 4.446 4.340 0.003 0.000 0.224 194 L C 1.061 178.062 176.870 0.218 0.000 1.145 194 L CA 1.022 55.957 54.840 0.159 0.000 0.834 194 L CB 0.041 42.177 42.059 0.128 0.000 0.944 194 L HN 0.744 nan 8.230 nan 0.000 0.451 195 G N -0.899 108.011 108.800 0.183 0.000 2.168 195 G HA2 -0.183 3.779 3.960 0.003 0.000 0.197 195 G HA3 -0.183 3.779 3.960 0.003 0.000 0.197 195 G C 0.287 175.244 174.900 0.095 0.000 0.997 195 G CA -0.146 45.030 45.100 0.127 0.000 0.658 195 G HN 0.447 nan 8.290 nan 0.000 0.513 196 A N -0.041 122.838 122.820 0.100 0.000 2.351 196 A HA 0.722 5.044 4.320 0.003 0.000 0.257 196 A C 0.726 178.285 177.584 -0.042 0.000 1.087 196 A CA 0.157 52.159 52.037 -0.059 0.000 0.798 196 A CB 0.928 19.777 19.000 -0.252 0.000 1.033 196 A HN 1.157 nan 8.150 nan 0.000 0.488 197 V N 2.227 122.096 119.914 -0.076 0.000 2.555 197 V HA 0.309 4.430 4.120 0.003 0.000 0.286 197 V C -0.065 175.983 176.094 -0.077 0.000 1.044 197 V CA -0.057 62.209 62.300 -0.057 0.000 1.026 197 V CB 0.936 32.725 31.823 -0.056 0.000 0.981 197 V HN 0.549 nan 8.190 nan 0.000 0.480 198 V N 6.364 126.248 119.914 -0.049 0.000 2.443 198 V HA 0.497 4.619 4.120 0.003 0.000 0.293 198 V C -0.054 176.007 176.094 -0.055 0.000 1.021 198 V CA -0.598 61.671 62.300 -0.052 0.000 0.848 198 V CB 1.649 33.464 31.823 -0.014 0.000 0.998 198 V HN 0.733 nan 8.190 nan 0.000 0.424 199 M N 3.530 123.074 119.600 -0.093 0.000 2.528 199 M HA 0.906 5.388 4.480 0.003 0.000 0.318 199 M C -0.058 176.145 176.300 -0.163 0.000 1.195 199 M CA -0.412 54.814 55.300 -0.124 0.000 1.000 199 M CB 1.859 34.358 32.600 -0.168 0.000 1.615 199 M HN 0.742 nan 8.290 nan 0.000 0.469 200 A N 0.691 123.393 122.820 -0.197 0.000 2.606 200 A HA 0.817 5.138 4.320 0.003 0.000 0.293 200 A C -0.933 176.369 177.584 -0.471 0.000 1.082 200 A CA -0.551 51.344 52.037 -0.238 0.000 0.685 200 A CB 2.056 21.042 19.000 -0.023 0.000 1.284 200 A HN 0.749 nan 8.150 nan 0.000 0.408 201 T N -0.122 114.149 114.554 -0.472 0.000 2.883 201 T HA 0.683 5.035 4.350 0.003 0.000 0.301 201 T C -2.247 172.374 174.700 -0.131 0.000 1.158 201 T CA -0.271 61.476 62.100 -0.588 0.000 1.007 201 T CB 1.773 70.317 68.868 -0.540 0.000 1.186 201 T HN 0.922 nan 8.240 nan 0.000 0.499 202 D N 0.833 121.260 120.400 0.046 0.000 2.685 202 D HA 0.151 4.793 4.640 0.003 0.000 0.236 202 D C 1.247 177.679 176.300 0.220 0.000 1.233 202 D CA -0.163 53.951 54.000 0.190 0.000 0.760 202 D CB 1.765 42.717 40.800 0.252 0.000 1.410 202 D HN 0.453 nan 8.370 nan 0.000 0.439 203 V N 0.958 120.957 119.914 0.142 0.000 2.548 203 V HA 0.185 4.307 4.120 0.003 0.000 0.249 203 V C 1.086 177.244 176.094 0.108 0.000 1.055 203 V CA 0.741 63.109 62.300 0.114 0.000 1.065 203 V CB -0.505 31.364 31.823 0.077 0.000 0.681 203 V HN 0.333 nan 8.190 nan 0.000 0.462 204 R N 0.480 121.037 120.500 0.095 0.000 2.491 204 R HA 0.516 4.858 4.340 0.003 0.000 0.283 204 R C 1.444 177.757 176.300 0.021 0.000 1.072 204 R CA 0.371 56.501 56.100 0.050 0.000 1.048 204 R CB 1.136 31.456 30.300 0.032 0.000 0.983 204 R HN 0.445 nan 8.270 nan 0.000 0.450 205 A N 3.084 125.898 122.820 -0.010 0.000 1.897 205 A HA -0.110 4.212 4.320 0.003 0.000 0.215 205 A C 2.068 179.568 177.584 -0.140 0.000 1.181 205 A CA 1.548 53.549 52.037 -0.059 0.000 0.620 205 A CB -0.415 18.566 19.000 -0.032 0.000 0.821 205 A HN 0.815 nan 8.150 nan 0.000 0.443 206 A N -1.435 121.326 122.820 -0.100 0.000 2.125 206 A HA -0.065 4.257 4.320 0.003 0.000 0.219 206 A C 2.154 179.644 177.584 -0.157 0.000 1.156 206 A CA 2.044 54.015 52.037 -0.110 0.000 0.671 206 A CB -1.023 17.938 19.000 -0.064 0.000 0.794 206 A HN 0.416 nan 8.150 nan 0.000 0.459 207 T N -0.943 113.500 114.554 -0.185 0.000 3.023 207 T HA -0.066 4.286 4.350 0.003 0.000 0.266 207 T C 1.890 176.346 174.700 -0.406 0.000 1.093 207 T CA 1.548 63.535 62.100 -0.188 0.000 1.129 207 T CB -0.268 68.566 68.868 -0.057 0.000 0.899 207 T HN 0.666 nan 8.240 nan 0.000 0.491 208 K N 0.866 120.782 120.400 -0.807 0.000 2.032 208 K HA -0.132 4.190 4.320 0.003 0.000 0.209 208 K C 2.197 178.538 176.600 -0.431 0.000 1.048 208 K CA 1.720 57.317 56.287 -1.149 0.000 0.927 208 K CB -0.147 31.674 32.500 -1.133 0.000 0.712 208 K HN 0.392 nan 8.250 nan 0.000 0.441 209 E N 0.193 120.224 120.200 -0.281 0.000 2.153 209 E HA -0.214 4.138 4.350 0.003 0.000 0.194 209 E C 2.018 178.558 176.600 -0.100 0.000 0.988 209 E CA 1.187 57.499 56.400 -0.146 0.000 0.811 209 E CB 0.139 29.772 29.700 -0.112 0.000 0.746 209 E HN 0.447 nan 8.360 nan 0.000 0.466 210 Q N -0.169 119.568 119.800 -0.105 0.000 2.079 210 Q HA -0.126 4.216 4.340 0.003 0.000 0.200 210 Q C 2.359 178.345 176.000 -0.024 0.000 0.974 210 Q CA 1.423 57.194 55.803 -0.053 0.000 0.840 210 Q CB 0.064 28.776 28.738 -0.043 0.000 0.898 210 Q HN 0.202 nan 8.270 nan 0.000 0.430 211 V N 1.545 121.446 119.914 -0.021 0.000 2.287 211 V HA -0.276 3.846 4.120 0.003 0.000 0.248 211 V C 1.871 177.984 176.094 0.031 0.000 1.053 211 V CA 2.082 64.409 62.300 0.044 0.000 1.027 211 V CB -0.477 31.442 31.823 0.159 0.000 0.646 211 V HN 0.365 nan 8.190 nan 0.000 0.447 212 E N 0.468 120.671 120.200 0.005 0.000 2.204 212 E HA -0.157 4.195 4.350 0.003 0.000 0.194 212 E C 2.232 178.833 176.600 0.002 0.000 0.989 212 E CA 1.324 57.728 56.400 0.007 0.000 0.824 212 E CB -0.219 29.475 29.700 -0.009 0.000 0.756 212 E HN 0.741 nan 8.360 nan 0.000 0.477 213 S N 0.228 115.924 115.700 -0.007 0.000 2.507 213 S HA -0.040 4.432 4.470 0.003 0.000 0.235 213 S C 1.547 176.152 174.600 0.008 0.000 0.988 213 S CA 0.556 58.754 58.200 -0.003 0.000 0.944 213 S CB -0.024 63.170 63.200 -0.010 0.000 0.762 213 S HN 0.189 nan 8.310 nan 0.000 0.526 214 L N 0.582 121.814 121.223 0.015 0.000 2.857 214 L HA 0.418 4.760 4.340 0.003 0.000 0.249 214 L C 1.558 178.444 176.870 0.027 0.000 1.172 214 L CA 0.194 55.049 54.840 0.024 0.000 0.980 214 L CB 0.053 42.131 42.059 0.031 0.000 1.299 214 L HN 0.519 nan 8.230 nan 0.000 0.535 215 G N 0.138 108.951 108.800 0.022 0.000 2.148 215 G HA2 -0.236 3.726 3.960 0.003 0.000 0.254 215 G HA3 -0.236 3.726 3.960 0.003 0.000 0.254 215 G C 0.530 175.444 174.900 0.024 0.000 0.981 215 G CA -0.009 45.104 45.100 0.022 0.000 0.670 215 G HN 0.506 nan 8.290 nan 0.000 0.528 216 G N -0.617 108.201 108.800 0.030 0.000 2.504 216 G HA2 0.574 4.536 3.960 0.003 0.000 0.288 216 G HA3 0.574 4.536 3.960 0.003 0.000 0.288 216 G C -0.132 174.794 174.900 0.042 0.000 1.182 216 G CA -0.608 44.511 45.100 0.031 0.000 0.894 216 G HN 0.333 nan 8.290 nan 0.000 0.521 217 K N 0.159 120.579 120.400 0.033 0.000 2.206 217 K HA 0.273 4.595 4.320 0.003 0.000 0.264 217 K C -1.398 175.251 176.600 0.082 0.000 0.967 217 K CA -0.520 55.797 56.287 0.050 0.000 0.844 217 K CB 2.259 34.766 32.500 0.011 0.000 1.099 217 K HN 0.345 nan 8.250 nan 0.000 0.441 218 F N 3.197 123.120 119.950 -0.046 0.000 2.396 218 F HA 0.265 4.794 4.527 0.003 0.000 0.343 218 F C 0.371 176.137 175.800 -0.057 0.000 1.104 218 F CA -0.752 57.215 58.000 -0.054 0.000 1.161 218 F CB 0.513 39.490 39.000 -0.039 0.000 1.146 218 F HN 0.376 nan 8.300 nan 0.000 0.522 219 I N 5.911 126.156 120.570 -0.542 0.000 2.421 219 I HA 0.126 4.298 4.170 0.003 0.000 0.291 219 I C 0.237 176.189 176.117 -0.275 0.000 1.089 219 I CA 0.178 61.258 61.300 -0.367 0.000 1.354 219 I CB -0.094 37.665 38.000 -0.401 0.000 1.413 219 I HN 0.653 nan 8.210 nan 0.000 0.513 220 T N 2.724 117.233 114.554 -0.076 0.000 2.831 220 T HA 0.622 4.974 4.350 0.003 0.000 0.287 220 T C 0.020 174.717 174.700 -0.006 0.000 1.070 220 T CA -0.803 61.303 62.100 0.011 0.000 1.010 220 T CB 1.553 70.479 68.868 0.096 0.000 1.264 220 T HN 0.102 nan 8.240 nan 0.000 0.532 245 K N 1.475 121.880 120.400 0.009 0.000 2.574 245 K HA -0.007 4.315 4.320 0.003 0.000 0.193 245 K C 0.324 176.930 176.600 0.010 0.000 1.035 245 K CA 0.680 56.973 56.287 0.011 0.000 0.982 245 K CB 0.076 32.583 32.500 0.011 0.000 0.795 245 K HN -0.172 nan 8.250 nan 0.000 0.491 246 K N 1.512 121.917 120.400 0.007 0.000 2.333 246 K HA 0.000 4.322 4.320 0.003 0.000 0.241 246 K C 0.436 177.038 176.600 0.003 0.000 1.193 246 K CA -0.249 56.041 56.287 0.005 0.000 1.142 246 K CB 0.343 32.845 32.500 0.003 0.000 1.731 246 K HN 0.158 nan 8.250 nan 0.000 0.344 247 Q N 0.498 120.300 119.800 0.003 0.000 2.280 247 Q HA 0.184 4.526 4.340 0.003 0.000 0.201 247 Q C 1.094 177.090 176.000 -0.007 0.000 0.890 247 Q CA 0.316 56.117 55.803 -0.004 0.000 0.947 247 Q CB 0.675 29.410 28.738 -0.004 0.000 1.081 247 Q HN 0.365 nan 8.270 nan 0.000 0.502 248 A N 1.113 123.935 122.820 0.003 0.000 2.067 248 A HA -0.204 4.118 4.320 0.003 0.000 0.219 248 A C 1.981 179.568 177.584 0.006 0.000 1.158 248 A CA 1.306 53.350 52.037 0.011 0.000 0.661 248 A CB -0.420 18.589 19.000 0.015 0.000 0.801 248 A HN 0.609 nan 8.150 nan 0.000 0.452 249 E N 0.092 120.291 120.200 -0.002 0.000 2.051 249 E HA -0.152 4.200 4.350 0.003 0.000 0.192 249 E C 2.120 178.713 176.600 -0.013 0.000 0.991 249 E CA 1.070 57.467 56.400 -0.005 0.000 0.799 249 E CB -0.230 29.466 29.700 -0.006 0.000 0.748 249 E HN 0.558 nan 8.360 nan 0.000 0.449 250 A N 0.394 123.201 122.820 -0.021 0.000 1.930 250 A HA -0.103 4.219 4.320 0.003 0.000 0.217 250 A C 2.357 179.910 177.584 -0.052 0.000 1.175 250 A CA 1.203 53.217 52.037 -0.038 0.000 0.627 250 A CB -0.457 18.515 19.000 -0.047 0.000 0.815 250 A HN 0.222 nan 8.150 nan 0.000 0.443 251 V N 0.117 120.006 119.914 -0.042 0.000 2.358 251 V HA -0.203 3.919 4.120 0.003 0.000 0.246 251 V C 2.464 178.563 176.094 0.009 0.000 1.047 251 V CA 1.680 63.961 62.300 -0.032 0.000 1.035 251 V CB -0.679 31.165 31.823 0.035 0.000 0.658 251 V HN 0.609 nan 8.190 nan 0.000 0.452 252 L N 0.539 121.772 121.223 0.017 0.000 2.046 252 L HA -0.194 4.148 4.340 0.003 0.000 0.208 252 L C 2.483 179.355 176.870 0.003 0.000 1.077 252 L CA 2.389 57.241 54.840 0.020 0.000 0.747 252 L CB -0.848 41.218 42.059 0.011 0.000 0.896 252 L HN 0.398 nan 8.230 nan 0.000 0.432 253 K N -0.466 119.928 120.400 -0.011 0.000 2.113 253 K HA -0.220 4.102 4.320 0.003 0.000 0.208 253 K C 1.860 178.445 176.600 -0.025 0.000 1.047 253 K CA 1.590 57.866 56.287 -0.018 0.000 0.928 253 K CB 0.121 32.607 32.500 -0.023 0.000 0.716 253 K HN 0.296 nan 8.250 nan 0.000 0.446 254 E N 0.418 120.595 120.200 -0.038 0.000 2.122 254 E HA -0.113 4.239 4.350 0.003 0.000 0.190 254 E C 1.934 178.513 176.600 -0.034 0.000 0.977 254 E CA 0.461 56.830 56.400 -0.053 0.000 0.820 254 E CB -0.154 29.489 29.700 -0.095 0.000 0.770 254 E HN 0.229 nan 8.360 nan 0.000 0.462 255 L N 0.852 122.075 121.223 -0.001 0.000 2.131 255 L HA -0.120 4.222 4.340 0.003 0.000 0.210 255 L C 2.132 179.013 176.870 0.017 0.000 1.092 255 L CA 1.162 56.027 54.840 0.041 0.000 0.759 255 L CB -0.354 41.769 42.059 0.106 0.000 0.903 255 L HN -0.111 nan 8.230 nan 0.000 0.435 256 V N -0.599 119.319 119.914 0.006 0.000 2.759 256 V HA -0.216 3.906 4.120 0.003 0.000 0.256 256 V C 2.193 178.284 176.094 -0.006 0.000 1.080 256 V CA 1.573 63.873 62.300 0.000 0.000 1.101 256 V CB -0.695 31.126 31.823 -0.003 0.000 0.698 256 V HN 0.461 nan 8.190 nan 0.000 0.477 257 K N -0.575 119.815 120.400 -0.016 0.000 2.374 257 K HA 0.123 4.445 4.320 0.003 0.000 0.196 257 K C 0.475 177.052 176.600 -0.040 0.000 1.023 257 K CA 0.060 56.333 56.287 -0.024 0.000 1.103 257 K CB 0.317 32.800 32.500 -0.030 0.000 0.848 257 K HN 0.376 nan 8.250 nan 0.000 0.528 258 T N 1.741 116.269 114.554 -0.043 0.000 2.856 258 T HA 0.087 4.439 4.350 0.003 0.000 0.292 258 T C 0.480 175.116 174.700 -0.107 0.000 0.980 258 T CA -0.381 61.672 62.100 -0.078 0.000 1.091 258 T CB 1.430 70.268 68.868 -0.050 0.000 0.936 258 T HN 0.038 nan 8.240 nan 0.000 0.503 259 D N 1.536 121.809 120.400 -0.213 0.000 2.259 259 D HA 0.114 4.756 4.640 0.003 0.000 0.216 259 D C 0.274 176.290 176.300 -0.473 0.000 0.961 259 D CA 0.846 54.617 54.000 -0.380 0.000 0.878 259 D CB 0.461 40.869 40.800 -0.654 0.000 1.009 259 D HN 0.353 nan 8.370 nan 0.000 0.490 260 I N 0.639 120.972 120.570 -0.395 0.000 2.447 260 I HA 0.350 4.522 4.170 0.003 0.000 0.287 260 I C -0.680 175.381 176.117 -0.094 0.000 1.023 260 I CA -0.685 60.468 61.300 -0.246 0.000 1.083 260 I CB 2.232 40.088 38.000 -0.240 0.000 1.245 260 I HN -0.210 nan 8.210 nan 0.000 0.434 261 A N 7.633 130.449 122.820 -0.008 0.000 2.271 261 A HA 0.856 5.178 4.320 0.003 0.000 0.317 261 A C -0.525 177.126 177.584 0.113 0.000 1.245 261 A CA -0.371 51.730 52.037 0.107 0.000 0.857 261 A CB 0.316 19.415 19.000 0.165 0.000 1.175 261 A HN 0.659 nan 8.150 nan 0.000 0.512 262 I N 2.942 123.606 120.570 0.157 0.000 2.355 262 I HA 0.328 4.500 4.170 0.003 0.000 0.288 262 I C 0.269 176.503 176.117 0.194 0.000 0.999 262 I CA -0.274 61.104 61.300 0.130 0.000 1.163 262 I CB 2.157 40.215 38.000 0.096 0.000 1.316 262 I HN 0.698 nan 8.210 nan 0.000 0.454 263 T N 0.633 115.261 114.554 0.124 0.000 2.770 263 T HA 0.379 4.731 4.350 0.003 0.000 0.283 263 T C 0.481 175.229 174.700 0.080 0.000 0.988 263 T CA -0.484 61.682 62.100 0.111 0.000 0.957 263 T CB 1.375 70.216 68.868 -0.045 0.000 0.930 263 T HN 0.708 nan 8.240 nan 0.000 0.443 264 T N -0.565 114.051 114.554 0.102 0.000 3.091 264 T HA 0.511 4.863 4.350 0.003 0.000 0.277 264 T C 0.706 175.446 174.700 0.067 0.000 0.996 264 T CA -0.102 62.044 62.100 0.077 0.000 0.897 264 T CB -0.026 68.891 68.868 0.081 0.000 1.109 264 T HN 0.944 nan 8.240 nan 0.000 0.534 265 A N 2.353 125.214 122.820 0.068 0.000 2.347 265 A HA 0.702 5.024 4.320 0.003 0.000 0.287 265 A C -0.042 177.565 177.584 0.038 0.000 1.199 265 A CA -0.671 51.402 52.037 0.060 0.000 0.851 265 A CB -0.366 18.676 19.000 0.069 0.000 1.118 265 A HN 0.793 nan 8.150 nan 0.000 0.525 266 L N 0.436 121.681 121.223 0.037 0.000 2.303 266 L HA 0.896 5.238 4.340 0.003 0.000 0.256 266 L C -0.767 176.120 176.870 0.028 0.000 1.034 266 L CA -0.934 53.923 54.840 0.029 0.000 0.832 266 L CB 1.868 43.944 42.059 0.029 0.000 1.403 266 L HN 0.447 nan 8.230 nan 0.000 0.419 267 I N 0.213 120.797 120.570 0.023 0.000 2.540 267 I HA 0.380 4.552 4.170 0.003 0.000 0.280 267 I C -2.454 173.675 176.117 0.020 0.000 1.083 267 I CA -1.558 59.755 61.300 0.022 0.000 1.080 267 I CB 1.690 39.703 38.000 0.020 0.000 1.205 267 I HN 0.381 nan 8.210 nan 0.000 0.459 268 P HA -0.021 nan 4.420 nan 0.000 0.261 268 P C 1.079 178.389 177.300 0.016 0.000 1.165 268 P CA 1.132 64.244 63.100 0.021 0.000 0.759 268 P CB 0.499 32.212 31.700 0.022 0.000 0.772 269 G N 1.210 110.018 108.800 0.013 0.000 2.184 269 G HA2 -0.230 3.732 3.960 0.003 0.000 0.264 269 G HA3 -0.230 3.732 3.960 0.003 0.000 0.264 269 G C 0.037 174.941 174.900 0.007 0.000 0.975 269 G CA 0.117 45.222 45.100 0.008 0.000 0.642 269 G HN 0.573 nan 8.290 nan 0.000 0.536 270 K N 0.251 120.656 120.400 0.009 0.000 2.443 270 K HA 0.554 4.876 4.320 0.003 0.000 0.251 270 K C -2.757 173.847 176.600 0.006 0.000 0.972 270 K CA -1.836 54.456 56.287 0.007 0.000 0.833 270 K CB 2.407 34.913 32.500 0.009 0.000 1.317 270 K HN 0.061 nan 8.250 nan 0.000 0.441 271 P HA 0.112 nan 4.420 nan 0.000 0.271 271 P C -0.646 176.655 177.300 0.001 0.000 1.218 271 P CA -0.325 62.775 63.100 0.000 0.000 0.780 271 P CB 0.491 32.189 31.700 -0.003 0.000 0.901 272 A N 4.691 127.510 122.820 -0.001 0.000 2.498 272 A HA 0.358 4.680 4.320 0.003 0.000 0.239 272 A C -1.830 175.750 177.584 -0.007 0.000 1.068 272 A CA -0.955 51.081 52.037 -0.001 0.000 0.766 272 A CB -1.189 17.809 19.000 -0.004 0.000 1.003 272 A HN 0.455 nan 8.150 nan 0.000 0.497 273 P HA 0.203 nan 4.420 nan 0.000 0.275 273 P C -0.561 176.723 177.300 -0.028 0.000 1.227 273 P CA -0.148 62.948 63.100 -0.008 0.000 0.781 273 P CB 0.796 32.500 31.700 0.006 0.000 0.906 274 V N 5.144 125.038 119.914 -0.034 0.000 2.415 274 V HA 0.022 4.144 4.120 0.003 0.000 0.267 274 V C 1.623 177.672 176.094 -0.076 0.000 1.042 274 V CA 0.461 62.727 62.300 -0.058 0.000 1.000 274 V CB -0.074 31.722 31.823 -0.045 0.000 1.015 274 V HN 0.491 nan 8.190 nan 0.000 0.478 275 L N 5.285 126.422 121.223 -0.143 0.000 2.609 275 L HA 0.435 4.777 4.340 0.003 0.000 0.230 275 L C 0.352 177.024 176.870 -0.330 0.000 1.064 275 L CA 0.474 55.187 54.840 -0.211 0.000 0.873 275 L CB 0.400 42.285 42.059 -0.288 0.000 1.139 275 L HN 0.435 nan 8.230 nan 0.000 0.490 276 I N 0.929 121.305 120.570 -0.324 0.000 2.466 276 I HA 0.166 4.338 4.170 0.003 0.000 0.279 276 I C 0.383 176.418 176.117 -0.136 0.000 1.033 276 I CA -0.394 60.750 61.300 -0.261 0.000 1.123 276 I CB 1.695 39.497 38.000 -0.330 0.000 1.237 276 I HN 0.044 nan 8.210 nan 0.000 0.460 277 T N 0.121 114.623 114.554 -0.086 0.000 2.726 277 T HA 0.115 4.467 4.350 0.003 0.000 0.294 277 T C 1.049 175.733 174.700 -0.026 0.000 1.013 277 T CA -0.320 61.751 62.100 -0.048 0.000 0.996 277 T CB 1.601 70.449 68.868 -0.033 0.000 1.016 277 T HN 0.698 nan 8.240 nan 0.000 0.529 278 E N -0.049 120.151 120.200 -0.001 0.000 2.110 278 E HA -0.207 4.145 4.350 0.003 0.000 0.193 278 E C 2.035 178.650 176.600 0.025 0.000 0.988 278 E CA 1.298 57.724 56.400 0.044 0.000 0.804 278 E CB -0.114 29.627 29.700 0.069 0.000 0.745 278 E HN 0.869 nan 8.360 nan 0.000 0.458 279 E N -0.094 120.100 120.200 -0.009 0.000 2.160 279 E HA -0.226 4.126 4.350 0.003 0.000 0.195 279 E C 1.981 178.559 176.600 -0.036 0.000 0.991 279 E CA 1.286 57.664 56.400 -0.036 0.000 0.810 279 E CB -0.024 29.658 29.700 -0.030 0.000 0.742 279 E HN 0.370 nan 8.360 nan 0.000 0.466 280 M N 0.192 119.778 119.600 -0.023 0.000 2.254 280 M HA -0.114 4.368 4.480 0.003 0.000 0.265 280 M C 2.436 178.731 176.300 -0.008 0.000 1.066 280 M CA 1.105 56.394 55.300 -0.019 0.000 1.123 280 M CB 0.048 32.632 32.600 -0.027 0.000 1.388 280 M HN 0.197 nan 8.290 nan 0.000 0.425 281 V N -1.341 118.578 119.914 0.010 0.000 2.667 281 V HA -0.141 3.981 4.120 0.003 0.000 0.252 281 V C 2.165 178.291 176.094 0.053 0.000 1.065 281 V CA 2.072 64.400 62.300 0.047 0.000 1.083 281 V CB -1.535 30.340 31.823 0.086 0.000 0.692 281 V HN 0.601 nan 8.190 nan 0.000 0.468 282 T N -1.587 112.950 114.554 -0.027 0.000 2.915 282 T HA -0.129 4.223 4.350 0.003 0.000 0.269 282 T C 1.728 176.385 174.700 -0.073 0.000 1.071 282 T CA 1.671 63.678 62.100 -0.156 0.000 1.132 282 T CB -0.535 68.130 68.868 -0.338 0.000 0.878 282 T HN 0.583 nan 8.240 nan 0.000 0.479 283 K N 0.242 120.617 120.400 -0.041 0.000 2.444 283 K HA 0.314 4.636 4.320 0.003 0.000 0.193 283 K C 0.582 177.180 176.600 -0.004 0.000 1.024 283 K CA -0.019 56.254 56.287 -0.023 0.000 1.077 283 K CB -0.018 32.470 32.500 -0.021 0.000 0.833 283 K HN 0.451 nan 8.250 nan 0.000 0.517 284 M N 1.837 121.442 119.600 0.009 0.000 2.247 284 M HA 0.094 4.576 4.480 0.003 0.000 0.326 284 M C 0.230 176.545 176.300 0.025 0.000 1.134 284 M CA -0.254 55.057 55.300 0.018 0.000 1.136 284 M CB 0.728 33.344 32.600 0.026 0.000 1.454 284 M HN -0.040 nan 8.290 nan 0.000 0.467 285 K N 1.267 121.684 120.400 0.028 0.000 2.202 285 K HA 0.474 4.796 4.320 0.003 0.000 0.264 285 K C -2.801 173.832 176.600 0.054 0.000 1.010 285 K CA -1.558 54.752 56.287 0.037 0.000 0.940 285 K CB -0.019 32.504 32.500 0.038 0.000 0.983 285 K HN 0.167 nan 8.250 nan 0.000 0.475 286 P HA 0.079 nan 4.420 nan 0.000 0.271 286 P C 0.463 177.815 177.300 0.087 0.000 1.218 286 P CA 0.489 63.626 63.100 0.062 0.000 0.780 286 P CB 0.893 32.620 31.700 0.046 0.000 0.901 287 G N 0.781 109.641 108.800 0.099 0.000 2.225 287 G HA2 -0.241 3.721 3.960 0.003 0.000 0.254 287 G HA3 -0.241 3.721 3.960 0.003 0.000 0.254 287 G C 0.427 175.486 174.900 0.265 0.000 0.988 287 G CA 0.098 45.292 45.100 0.156 0.000 0.625 287 G HN 0.597 nan 8.290 nan 0.000 0.527 288 S N -0.499 115.299 115.700 0.165 0.000 2.579 288 S HA 0.544 5.016 4.470 0.003 0.000 0.275 288 S C 0.346 174.986 174.600 0.066 0.000 1.345 288 S CA 0.361 58.611 58.200 0.083 0.000 1.031 288 S CB 2.091 65.308 63.200 0.029 0.000 0.892 288 S HN 1.655 nan 8.310 nan 0.000 0.529 289 V N 2.481 122.395 119.914 0.001 0.000 2.789 289 V HA 0.694 4.816 4.120 0.003 0.000 0.311 289 V C -1.239 174.852 176.094 -0.005 0.000 1.073 289 V CA -0.867 61.446 62.300 0.021 0.000 0.921 289 V CB 1.514 33.380 31.823 0.072 0.000 1.009 289 V HN 0.787 nan 8.190 nan 0.000 0.426 290 I N 6.331 126.903 120.570 0.003 0.000 2.378 290 I HA 0.484 4.656 4.170 0.003 0.000 0.291 290 I C -0.565 175.554 176.117 0.003 0.000 0.992 290 I CA -0.647 60.651 61.300 -0.002 0.000 1.154 290 I CB 1.829 39.815 38.000 -0.025 0.000 1.315 290 I HN 0.441 nan 8.210 nan 0.000 0.448 291 I N 5.050 125.633 120.570 0.022 0.000 2.306 291 I HA 0.177 4.349 4.170 0.003 0.000 0.288 291 I C -0.187 175.942 176.117 0.019 0.000 1.036 291 I CA -0.109 61.208 61.300 0.029 0.000 1.221 291 I CB 0.866 38.901 38.000 0.058 0.000 1.385 291 I HN 0.528 nan 8.210 nan 0.000 0.472 292 D N 7.222 127.620 120.400 -0.004 0.000 2.479 292 D HA 0.212 4.854 4.640 0.003 0.000 0.218 292 D C 1.027 177.333 176.300 0.009 0.000 1.131 292 D CA -0.223 53.771 54.000 -0.010 0.000 0.916 292 D CB 0.860 41.639 40.800 -0.035 0.000 1.022 292 D HN 0.432 nan 8.370 nan 0.000 0.515 293 L N 2.002 123.242 121.223 0.028 0.000 2.465 293 L HA 0.018 4.360 4.340 0.003 0.000 0.224 293 L C 1.765 178.655 176.870 0.032 0.000 1.145 293 L CA 0.445 55.309 54.840 0.040 0.000 0.834 293 L CB 0.014 42.105 42.059 0.052 0.000 0.944 293 L HN 0.347 nan 8.230 nan 0.000 0.451 294 A N -0.986 121.846 122.820 0.019 0.000 2.415 294 A HA 0.090 4.412 4.320 0.003 0.000 0.248 294 A C 1.898 179.484 177.584 0.003 0.000 1.299 294 A CA 0.049 52.094 52.037 0.014 0.000 0.899 294 A CB -0.072 18.933 19.000 0.009 0.000 0.997 294 A HN 0.131 nan 8.150 nan 0.000 0.506 295 V N 0.007 119.922 119.914 0.001 0.000 2.490 295 V HA -0.222 3.899 4.120 0.003 0.000 0.250 295 V C 2.004 178.095 176.094 -0.004 0.000 1.061 295 V CA 2.594 64.889 62.300 -0.008 0.000 1.064 295 V CB -0.363 31.452 31.823 -0.014 0.000 0.670 295 V HN 0.739 nan 8.190 nan 0.000 0.461 296 E N 0.060 120.263 120.200 0.005 0.000 2.274 296 E HA 0.009 4.361 4.350 0.003 0.000 0.194 296 E C 1.701 178.302 176.600 0.001 0.000 0.996 296 E CA 0.920 57.322 56.400 0.004 0.000 0.840 296 E CB -0.152 29.554 29.700 0.011 0.000 0.772 296 E HN 0.651 nan 8.360 nan 0.000 0.491 297 A N -0.197 122.624 122.820 0.003 0.000 2.507 297 A HA 0.453 4.774 4.320 0.003 0.000 0.270 297 A C 1.303 178.885 177.584 -0.004 0.000 1.318 297 A CA 0.492 52.529 52.037 0.001 0.000 0.924 297 A CB 0.036 19.041 19.000 0.007 0.000 1.061 297 A HN 0.270 nan 8.150 nan 0.000 0.516 298 G N -1.872 106.923 108.800 -0.009 0.000 2.213 298 G HA2 0.280 4.241 3.960 0.003 0.000 0.226 298 G HA3 0.280 4.241 3.960 0.003 0.000 0.226 298 G C 1.280 176.168 174.900 -0.020 0.000 0.992 298 G CA 0.331 45.423 45.100 -0.014 0.000 0.632 298 G HN 2.456 nan 8.290 nan 0.000 0.511 299 G N -0.717 108.072 108.800 -0.020 0.000 2.722 299 G HA2 0.010 3.972 3.960 0.003 0.000 0.686 299 G HA3 0.010 3.972 3.960 0.003 0.000 0.686 299 G C 0.173 175.048 174.900 -0.041 0.000 1.282 299 G CA 0.407 45.489 45.100 -0.030 0.000 0.817 299 G HN 1.031 nan 8.290 nan 0.000 0.605 300 N N -0.894 117.772 118.700 -0.057 0.000 2.463 300 N HA 0.179 4.921 4.740 0.003 0.000 0.181 300 N C 0.733 176.168 175.510 -0.125 0.000 1.078 300 N CA 0.956 53.952 53.050 -0.091 0.000 0.902 300 N CB 0.528 38.946 38.487 -0.114 0.000 0.970 300 N HN 0.704 nan 8.380 nan 0.000 0.451 301 C N 1.354 120.593 119.300 -0.103 0.000 2.340 301 C HA 0.405 4.867 4.460 0.003 0.000 0.323 301 C C -1.514 173.439 174.990 -0.063 0.000 1.260 301 C CA -2.120 56.840 59.018 -0.096 0.000 1.464 301 C CB 1.142 28.822 27.740 -0.100 0.000 2.156 301 C HN 0.231 nan 8.230 nan 0.000 0.476 302 P HA -0.047 nan 4.420 nan 0.000 0.226 302 P C 1.218 178.497 177.300 -0.035 0.000 1.153 302 P CA 1.198 64.275 63.100 -0.037 0.000 0.777 302 P CB 0.099 31.782 31.700 -0.029 0.000 0.794 303 L N -0.261 120.939 121.223 -0.039 0.000 2.478 303 L HA 0.010 4.352 4.340 0.003 0.000 0.223 303 L C 1.402 178.242 176.870 -0.049 0.000 1.140 303 L CA 0.196 55.009 54.840 -0.044 0.000 0.842 303 L CB -0.690 41.341 42.059 -0.047 0.000 0.953 303 L HN 0.026 nan 8.230 nan 0.000 0.452 304 S N 0.243 115.914 115.700 -0.049 0.000 2.572 304 S HA 0.214 4.686 4.470 0.003 0.000 0.279 304 S C -0.154 174.419 174.600 -0.046 0.000 1.341 304 S CA -0.477 57.691 58.200 -0.052 0.000 1.043 304 S CB 1.080 64.248 63.200 -0.052 0.000 0.887 304 S HN 0.206 nan 8.310 nan 0.000 0.516 305 E N 1.959 122.128 120.200 -0.051 0.000 2.246 305 E HA 0.359 4.711 4.350 0.003 0.000 0.266 305 E C -2.884 173.690 176.600 -0.042 0.000 0.880 305 E CA -2.558 53.818 56.400 -0.041 0.000 0.762 305 E CB 1.761 31.437 29.700 -0.039 0.000 1.180 305 E HN 0.413 nan 8.360 nan 0.000 0.416 306 P HA -0.077 nan 4.420 nan 0.000 0.260 306 P C 0.683 177.974 177.300 -0.016 0.000 1.172 306 P CA 1.140 64.229 63.100 -0.018 0.000 0.760 306 P CB 0.281 31.975 31.700 -0.010 0.000 0.773 307 G N 1.897 110.693 108.800 -0.008 0.000 2.155 307 G HA2 -0.281 3.681 3.960 0.003 0.000 0.257 307 G HA3 -0.281 3.681 3.960 0.003 0.000 0.257 307 G C 0.023 174.918 174.900 -0.009 0.000 0.983 307 G CA 0.153 45.264 45.100 0.020 0.000 0.676 307 G HN 0.559 nan 8.290 nan 0.000 0.528 308 K N -0.776 119.583 120.400 -0.069 0.000 2.395 308 K HA 0.713 5.035 4.320 0.003 0.000 0.247 308 K C -0.316 176.203 176.600 -0.136 0.000 0.973 308 K CA -1.054 55.190 56.287 -0.073 0.000 0.828 308 K CB 1.962 34.433 32.500 -0.047 0.000 1.272 308 K HN 0.096 nan 8.250 nan 0.000 0.439 309 I N 2.357 122.871 120.570 -0.094 0.000 2.330 309 I HA 0.200 4.372 4.170 0.003 0.000 0.286 309 I C -0.537 175.552 176.117 -0.047 0.000 1.025 309 I CA -0.875 60.376 61.300 -0.082 0.000 1.197 309 I CB 1.515 39.492 38.000 -0.038 0.000 1.358 309 I HN 0.189 nan 8.210 nan 0.000 0.467 310 V N 8.040 127.922 119.914 -0.053 0.000 2.532 310 V HA 0.482 4.604 4.120 0.003 0.000 0.295 310 V C -0.279 175.787 176.094 -0.046 0.000 1.041 310 V CA -0.365 61.906 62.300 -0.048 0.000 0.926 310 V CB 2.281 34.070 31.823 -0.057 0.000 0.992 310 V HN 0.390 nan 8.190 nan 0.000 0.457 311 V N 6.498 126.383 119.914 -0.047 0.000 2.357 311 V HA 0.574 4.696 4.120 0.003 0.000 0.284 311 V C -0.225 175.814 176.094 -0.092 0.000 1.018 311 V CA -0.601 61.670 62.300 -0.048 0.000 0.841 311 V CB 1.372 33.180 31.823 -0.025 0.000 0.991 311 V HN 0.904 nan 8.190 nan 0.000 0.437 312 K N 2.545 122.867 120.400 -0.129 0.000 2.482 312 K HA 0.558 4.880 4.320 0.003 0.000 0.251 312 K C -0.105 176.348 176.600 -0.246 0.000 0.936 312 K CA -0.668 55.442 56.287 -0.295 0.000 0.791 312 K CB 0.791 33.039 32.500 -0.419 0.000 1.213 312 K HN 0.829 nan 8.250 nan 0.000 0.428 313 H N 2.016 121.085 119.070 -0.002 0.000 2.791 313 H HA -0.199 4.359 4.556 0.003 0.000 0.302 313 H C 0.724 176.054 175.328 0.005 0.000 1.198 313 H CA 0.722 56.770 56.048 -0.001 0.000 1.145 313 H CB -1.400 28.359 29.762 -0.004 0.000 1.385 313 H HN 1.088 nan 8.280 nan 0.000 0.409 314 G N -1.074 107.770 108.800 0.073 0.000 2.153 314 G HA2 -0.277 3.685 3.960 0.003 0.000 0.252 314 G HA3 -0.277 3.685 3.960 0.003 0.000 0.252 314 G C 0.079 175.011 174.900 0.053 0.000 0.994 314 G CA 0.302 45.434 45.100 0.054 0.000 0.698 314 G HN 0.568 nan 8.290 nan 0.000 0.521 315 V N 0.179 120.119 119.914 0.042 0.000 2.487 315 V HA 0.423 4.545 4.120 0.003 0.000 0.298 315 V C 0.438 176.541 176.094 0.016 0.000 1.028 315 V CA -1.156 61.168 62.300 0.039 0.000 0.860 315 V CB 1.815 33.665 31.823 0.044 0.000 0.991 315 V HN 0.290 nan 8.190 nan 0.000 0.427 316 K N 4.541 124.959 120.400 0.030 0.000 2.349 316 K HA 0.474 4.796 4.320 0.003 0.000 0.288 316 K C -0.900 175.701 176.600 0.001 0.000 1.058 316 K CA -0.063 56.235 56.287 0.018 0.000 0.953 316 K CB 0.681 33.209 32.500 0.046 0.000 0.997 316 K HN 0.493 nan 8.250 nan 0.000 0.477 317 I N 3.862 124.418 120.570 -0.024 0.000 2.359 317 I HA 0.105 4.277 4.170 0.003 0.000 0.284 317 I C -0.545 175.534 176.117 -0.063 0.000 1.018 317 I CA -0.641 60.636 61.300 -0.039 0.000 1.173 317 I CB 1.420 39.391 38.000 -0.047 0.000 1.326 317 I HN 0.189 nan 8.210 nan 0.000 0.462 318 V N 5.122 124.994 119.914 -0.069 0.000 2.407 318 V HA 0.653 4.775 4.120 0.003 0.000 0.278 318 V C 0.827 176.822 176.094 -0.165 0.000 1.037 318 V CA -0.352 61.860 62.300 -0.147 0.000 0.900 318 V CB 1.316 33.082 31.823 -0.096 0.000 0.983 318 V HN 0.888 nan 8.190 nan 0.000 0.459 319 G N 3.298 111.946 108.800 -0.252 0.000 4.566 319 G HA2 0.259 4.221 3.960 0.003 0.000 0.276 319 G HA3 0.259 4.221 3.960 0.003 0.000 0.276 319 G C -0.185 174.630 174.900 -0.143 0.000 1.248 319 G CA -0.467 44.545 45.100 -0.148 0.000 0.858 319 G HN 0.676 nan 8.290 nan 0.000 0.549 320 H N 1.318 120.390 119.070 0.002 0.000 2.815 320 H HA 0.186 4.744 4.556 0.003 0.000 0.350 320 H C 0.963 176.290 175.328 -0.001 0.000 1.080 320 H CA 0.684 56.731 56.048 -0.002 0.000 1.433 320 H CB 1.193 30.952 29.762 -0.005 0.000 1.432 320 H HN 0.428 nan 8.280 nan 0.000 0.592 321 T N -0.201 114.430 114.554 0.129 0.000 2.913 321 T HA 0.070 4.422 4.350 0.003 0.000 0.287 321 T C 0.704 175.439 174.700 0.058 0.000 1.008 321 T CA -0.985 61.156 62.100 0.068 0.000 1.067 321 T CB 0.810 69.702 68.868 0.039 0.000 0.996 321 T HN 0.645 nan 8.240 nan 0.000 0.513 322 N N 0.718 119.442 118.700 0.040 0.000 2.696 322 N HA -0.151 4.591 4.740 0.003 0.000 0.256 322 N C 0.676 176.201 175.510 0.024 0.000 1.031 322 N CA 0.664 53.730 53.050 0.027 0.000 0.730 322 N CB -1.469 37.023 38.487 0.008 0.000 0.894 322 N HN 0.569 nan 8.380 nan 0.000 0.544 323 V N 0.620 120.558 119.914 0.040 0.000 2.407 323 V HA -0.132 3.990 4.120 0.003 0.000 0.248 323 V C -0.534 175.576 176.094 0.026 0.000 1.055 323 V CA 2.066 64.385 62.300 0.033 0.000 1.049 323 V CB -0.807 31.048 31.823 0.054 0.000 0.662 323 V HN 0.385 nan 8.190 nan 0.000 0.455 324 P HA -0.154 nan 4.420 nan 0.000 0.218 324 P C 2.005 179.312 177.300 0.011 0.000 1.148 324 P CA 1.831 64.952 63.100 0.036 0.000 0.822 324 P CB -0.075 31.654 31.700 0.048 0.000 0.784 325 S N -1.007 114.690 115.700 -0.005 0.000 2.481 325 S HA -0.068 4.404 4.470 0.003 0.000 0.231 325 S C 1.730 176.311 174.600 -0.032 0.000 0.996 325 S CA 0.634 58.819 58.200 -0.026 0.000 0.942 325 S CB -0.582 62.598 63.200 -0.033 0.000 0.768 325 S HN 0.052 nan 8.310 nan 0.000 0.520 326 R N 0.169 120.648 120.500 -0.035 0.000 2.280 326 R HA 0.068 4.410 4.340 0.003 0.000 0.207 326 R C 0.399 176.686 176.300 -0.022 0.000 1.043 326 R CA 0.766 56.831 56.100 -0.057 0.000 1.006 326 R CB 0.083 30.324 30.300 -0.098 0.000 0.885 326 R HN 0.298 nan 8.270 nan 0.000 0.467 327 V N -0.243 119.675 119.914 0.006 0.000 2.804 327 V HA 0.271 4.392 4.120 0.003 0.000 0.360 327 V C 1.119 177.215 176.094 0.002 0.000 1.282 327 V CA -0.029 62.285 62.300 0.023 0.000 1.274 327 V CB 0.555 32.414 31.823 0.061 0.000 1.415 327 V HN 0.164 nan 8.190 nan 0.000 0.610 328 A N 1.243 124.056 122.820 -0.012 0.000 1.978 328 A HA -0.085 4.237 4.320 0.003 0.000 0.220 328 A C 2.321 179.897 177.584 -0.015 0.000 1.170 328 A CA 2.204 54.229 52.037 -0.020 0.000 0.636 328 A CB -0.182 18.799 19.000 -0.031 0.000 0.810 328 A HN 0.807 nan 8.150 nan 0.000 0.448 329 A N -0.909 121.904 122.820 -0.013 0.000 2.014 329 A HA -0.076 4.246 4.320 0.003 0.000 0.218 329 A C 1.722 179.301 177.584 -0.009 0.000 1.163 329 A CA 1.697 53.728 52.037 -0.010 0.000 0.652 329 A CB -0.256 18.737 19.000 -0.011 0.000 0.808 329 A HN 0.423 nan 8.150 nan 0.000 0.449 330 D N -0.787 119.605 120.400 -0.014 0.000 2.301 330 D HA 0.210 4.852 4.640 0.003 0.000 0.206 330 D C 2.128 178.428 176.300 -0.000 0.000 0.979 330 D CA 1.012 55.001 54.000 -0.019 0.000 0.874 330 D CB -0.012 40.757 40.800 -0.051 0.000 0.968 330 D HN 0.351 nan 8.370 nan 0.000 0.510 331 A N 0.340 123.165 122.820 0.009 0.000 1.929 331 A HA -0.084 4.238 4.320 0.003 0.000 0.216 331 A C 2.353 179.976 177.584 0.065 0.000 1.176 331 A CA 1.374 53.433 52.037 0.036 0.000 0.628 331 A CB -0.276 18.741 19.000 0.028 0.000 0.816 331 A HN 0.103 nan 8.150 nan 0.000 0.444 332 S N 0.356 116.076 115.700 0.033 0.000 2.355 332 S HA -0.058 4.414 4.470 0.003 0.000 0.222 332 S C -0.335 174.316 174.600 0.085 0.000 1.031 332 S CA 1.534 59.760 58.200 0.043 0.000 0.993 332 S CB -1.142 62.063 63.200 0.007 0.000 0.859 332 S HN 0.439 nan 8.310 nan 0.000 0.453 333 P HA -0.069 nan 4.420 nan 0.000 0.216 333 P C 1.261 178.594 177.300 0.056 0.000 1.150 333 P CA 0.987 64.120 63.100 0.056 0.000 0.843 333 P CB -0.137 31.581 31.700 0.031 0.000 0.787 334 L N -3.038 118.217 121.223 0.052 0.000 2.072 334 L HA -0.110 4.232 4.340 0.003 0.000 0.205 334 L C 2.414 179.298 176.870 0.023 0.000 1.079 334 L CA 1.130 55.986 54.840 0.026 0.000 0.752 334 L CB -0.874 41.195 42.059 0.016 0.000 0.906 334 L HN -0.089 nan 8.230 nan 0.000 0.436 335 F N 1.057 120.963 119.950 -0.073 0.000 2.102 335 F HA -0.224 4.305 4.527 0.003 0.000 0.298 335 F C 2.508 178.212 175.800 -0.161 0.000 1.105 335 F CA 1.390 59.322 58.000 -0.112 0.000 1.239 335 F CB -0.194 38.752 39.000 -0.090 0.000 0.991 335 F HN -0.009 nan 8.300 nan 0.000 0.474 336 A N -0.521 122.394 122.820 0.158 0.000 1.972 336 A HA -0.217 4.105 4.320 0.003 0.000 0.219 336 A C 2.087 179.640 177.584 -0.053 0.000 1.169 336 A CA 1.846 53.916 52.037 0.055 0.000 0.635 336 A CB -0.650 18.460 19.000 0.184 0.000 0.810 336 A HN 0.345 nan 8.150 nan 0.000 0.446 337 K N 0.467 120.851 120.400 -0.026 0.000 2.103 337 K HA -0.054 4.267 4.320 0.003 0.000 0.204 337 K C 1.649 178.185 176.600 -0.106 0.000 1.052 337 K CA 1.808 58.077 56.287 -0.031 0.000 0.945 337 K CB -0.500 31.993 32.500 -0.012 0.000 0.722 337 K HN 0.671 nan 8.250 nan 0.000 0.443 338 N N -0.218 118.364 118.700 -0.198 0.000 2.069 338 N HA -0.171 4.571 4.740 0.003 0.000 0.191 338 N C 1.247 176.567 175.510 -0.316 0.000 1.031 338 N CA 1.051 53.936 53.050 -0.274 0.000 0.852 338 N CB -0.116 38.111 38.487 -0.433 0.000 1.018 338 N HN -0.011 nan 8.380 nan 0.000 0.423 339 L N 0.743 121.656 121.223 -0.517 0.000 2.046 339 L HA -0.091 4.251 4.340 0.003 0.000 0.208 339 L C 2.089 178.723 176.870 -0.393 0.000 1.077 339 L CA 1.250 55.635 54.840 -0.759 0.000 0.747 339 L CB -1.078 39.983 42.059 -1.663 0.000 0.896 339 L HN 0.261 nan 8.230 nan 0.000 0.432 340 L N -0.285 120.835 121.223 -0.172 0.000 2.056 340 L HA -0.161 4.181 4.340 0.003 0.000 0.207 340 L C 2.194 179.138 176.870 0.123 0.000 1.078 340 L CA 1.596 56.561 54.840 0.207 0.000 0.749 340 L CB -0.771 41.426 42.059 0.230 0.000 0.901 340 L HN 0.307 nan 8.230 nan 0.000 0.433 341 N N -0.836 117.892 118.700 0.048 0.000 2.223 341 N HA -0.225 4.517 4.740 0.003 0.000 0.185 341 N C 1.761 177.320 175.510 0.081 0.000 1.016 341 N CA 1.529 54.605 53.050 0.043 0.000 0.863 341 N CB -0.479 38.014 38.487 0.009 0.000 0.983 341 N HN 0.454 nan 8.380 nan 0.000 0.429 342 F N 1.118 121.033 119.950 -0.058 0.000 2.163 342 F HA 0.016 4.544 4.527 0.003 0.000 0.297 342 F C 1.961 177.811 175.800 0.083 0.000 1.094 342 F CA 0.528 58.508 58.000 -0.033 0.000 1.290 342 F CB -0.228 38.695 39.000 -0.129 0.000 1.017 342 F HN -0.065 nan 8.300 nan 0.000 0.483 343 L N -0.142 121.097 121.223 0.026 0.000 2.162 343 L HA 0.003 4.345 4.340 0.003 0.000 0.205 343 L C 2.159 179.085 176.870 0.093 0.000 1.086 343 L CA 2.007 56.875 54.840 0.046 0.000 0.778 343 L CB -1.279 40.971 42.059 0.319 0.000 0.928 343 L HN 0.107 nan 8.230 nan 0.000 0.446 344 T N 1.071 115.673 114.554 0.079 0.000 2.699 344 T HA -0.101 4.251 4.350 0.003 0.000 0.268 344 T C -0.502 174.174 174.700 -0.039 0.000 1.036 344 T CA 2.016 64.151 62.100 0.058 0.000 1.147 344 T CB -1.116 67.783 68.868 0.051 0.000 0.862 344 T HN 0.321 nan 8.240 nan 0.000 0.446 345 P HA -0.066 nan 4.420 nan 0.000 0.223 345 P C 0.874 177.918 177.300 -0.427 0.000 1.144 345 P CA 1.026 63.921 63.100 -0.342 0.000 0.783 345 P CB -0.083 31.307 31.700 -0.516 0.000 0.771 346 H N -2.297 116.719 119.070 -0.089 0.000 2.586 346 H HA 0.206 4.763 4.556 0.003 0.000 0.273 346 H C 0.184 175.498 175.328 -0.024 0.000 0.997 346 H CA -0.022 55.979 56.048 -0.078 0.000 1.177 346 H CB 0.453 30.129 29.762 -0.143 0.000 1.471 346 H HN -0.026 nan 8.280 nan 0.000 0.538 347 V N 2.426 122.388 119.914 0.080 0.000 2.408 347 V HA 0.037 4.159 4.120 0.003 0.000 0.267 347 V C -0.016 176.079 176.094 0.003 0.000 1.047 347 V CA -0.307 62.028 62.300 0.058 0.000 0.937 347 V CB 1.310 33.195 31.823 0.103 0.000 0.999 347 V HN 0.130 nan 8.190 nan 0.000 0.472 348 D N 4.146 124.537 120.400 -0.015 0.000 2.392 348 D HA 0.289 4.931 4.640 0.003 0.000 0.228 348 D C 0.902 177.173 176.300 -0.049 0.000 1.074 348 D CA -0.448 53.536 54.000 -0.027 0.000 0.838 348 D CB 1.369 42.158 40.800 -0.019 0.000 1.067 348 D HN 0.220 nan 8.370 nan 0.000 0.511 349 K N 2.211 122.581 120.400 -0.049 0.000 2.155 349 K HA -0.105 4.217 4.320 0.003 0.000 0.203 349 K C 0.668 177.237 176.600 -0.052 0.000 1.052 349 K CA 0.751 57.001 56.287 -0.063 0.000 0.948 349 K CB 0.087 32.557 32.500 -0.050 0.000 0.728 349 K HN 0.479 nan 8.250 nan 0.000 0.448 350 D N -0.230 120.148 120.400 -0.038 0.000 2.218 350 D HA -0.157 4.485 4.640 0.003 0.000 0.194 350 D C 0.454 176.733 176.300 -0.034 0.000 1.007 350 D CA 1.313 55.295 54.000 -0.031 0.000 0.879 350 D CB 0.133 40.919 40.800 -0.024 0.000 0.918 350 D HN 0.128 nan 8.370 nan 0.000 0.449 351 T N -0.889 113.641 114.554 -0.041 0.000 3.078 351 T HA 0.252 4.604 4.350 0.003 0.000 0.328 351 T C -1.044 173.617 174.700 -0.066 0.000 0.987 351 T CA -0.931 61.142 62.100 -0.045 0.000 1.049 351 T CB 0.436 69.285 68.868 -0.032 0.000 1.011 351 T HN -0.274 nan 8.240 nan 0.000 0.463 352 K N 3.881 124.228 120.400 -0.088 0.000 1.799 352 K HA 0.145 4.467 4.320 0.003 0.000 0.215 352 K C 0.669 177.175 176.600 -0.157 0.000 1.147 352 K CA 0.534 56.735 56.287 -0.143 0.000 1.360 352 K CB -0.809 31.599 32.500 -0.152 0.000 0.959 352 K HN 0.779 nan 8.250 nan 0.000 0.292 353 T N -1.608 112.865 114.554 -0.136 0.000 2.816 353 T HA 0.587 4.939 4.350 0.003 0.000 0.299 353 T C -0.856 173.807 174.700 -0.060 0.000 1.230 353 T CA -1.328 60.716 62.100 -0.095 0.000 1.007 353 T CB 0.900 69.744 68.868 -0.041 0.000 1.289 353 T HN 0.285 nan 8.240 nan 0.000 0.508 354 L N 0.229 121.456 121.223 0.006 0.000 2.313 354 L HA 0.937 5.279 4.340 0.003 0.000 0.283 354 L C -1.533 175.375 176.870 0.063 0.000 1.013 354 L CA -1.052 53.830 54.840 0.070 0.000 0.816 354 L CB 1.656 43.807 42.059 0.153 0.000 1.236 354 L HN 0.525 nan 8.230 nan 0.000 0.419 355 V N 5.628 125.582 119.914 0.068 0.000 2.349 355 V HA 0.353 4.475 4.120 0.003 0.000 0.284 355 V C 0.268 176.405 176.094 0.071 0.000 1.014 355 V CA -0.433 61.903 62.300 0.061 0.000 0.826 355 V CB 1.431 33.284 31.823 0.050 0.000 1.009 355 V HN 0.798 nan 8.190 nan 0.000 0.431 356 M N 4.720 124.316 119.600 -0.007 0.000 2.341 356 M HA 0.283 4.765 4.480 0.003 0.000 0.336 356 M C 0.322 176.607 176.300 -0.025 0.000 1.489 356 M CA 0.073 55.254 55.300 -0.199 0.000 1.278 356 M CB -0.082 32.371 32.600 -0.245 0.000 1.657 356 M HN 0.455 nan 8.290 nan 0.000 0.455 357 K N 3.256 123.726 120.400 0.116 0.000 2.447 357 K HA 0.053 4.375 4.320 0.003 0.000 0.281 357 K C 0.863 177.512 176.600 0.082 0.000 1.031 357 K CA -0.281 56.074 56.287 0.113 0.000 1.019 357 K CB 1.151 33.734 32.500 0.138 0.000 0.918 357 K HN 0.484 nan 8.250 nan 0.000 0.476 358 L N 3.193 124.457 121.223 0.068 0.000 2.156 358 L HA -0.148 4.194 4.340 0.003 0.000 0.208 358 L C 2.255 179.165 176.870 0.066 0.000 1.095 358 L CA 1.578 56.459 54.840 0.070 0.000 0.770 358 L CB -1.033 41.061 42.059 0.058 0.000 0.914 358 L HN 0.689 nan 8.230 nan 0.000 0.439 359 E N -0.354 119.880 120.200 0.057 0.000 2.338 359 E HA -0.165 4.187 4.350 0.003 0.000 0.197 359 E C 0.364 176.998 176.600 0.057 0.000 1.007 359 E CA 0.102 56.531 56.400 0.048 0.000 0.849 359 E CB -0.440 29.282 29.700 0.036 0.000 0.774 359 E HN 0.327 nan 8.360 nan 0.000 0.506 360 D N 2.173 122.620 120.400 0.079 0.000 2.401 360 D HA -0.051 4.590 4.640 0.003 0.000 0.254 360 D C 0.737 177.097 176.300 0.099 0.000 1.192 360 D CA 0.157 54.214 54.000 0.095 0.000 0.885 360 D CB 1.107 42.002 40.800 0.160 0.000 1.147 360 D HN 0.142 nan 8.370 nan 0.000 0.478 361 E N 2.014 122.265 120.200 0.084 0.000 2.204 361 E HA -0.173 4.179 4.350 0.003 0.000 0.195 361 E C 1.333 178.005 176.600 0.119 0.000 0.990 361 E CA 0.785 57.235 56.400 0.084 0.000 0.821 361 E CB 0.315 30.051 29.700 0.061 0.000 0.750 361 E HN 0.464 nan 8.360 nan 0.000 0.477 362 T N -0.736 113.910 114.554 0.152 0.000 2.951 362 T HA -0.059 4.293 4.350 0.003 0.000 0.268 362 T C 1.652 176.552 174.700 0.332 0.000 1.073 362 T CA 0.944 63.186 62.100 0.236 0.000 1.134 362 T CB 0.121 69.167 68.868 0.298 0.000 0.884 362 T HN 0.005 nan 8.240 nan 0.000 0.479 363 V N 1.582 121.639 119.914 0.238 0.000 2.379 363 V HA -0.058 4.064 4.120 0.003 0.000 0.243 363 V C 2.817 179.076 176.094 0.276 0.000 1.035 363 V CA 1.850 64.284 62.300 0.223 0.000 1.035 363 V CB -0.576 31.275 31.823 0.047 0.000 0.673 363 V HN 0.644 nan 8.190 nan 0.000 0.457 364 S N 1.113 116.922 115.700 0.183 0.000 2.387 364 S HA -0.059 4.412 4.470 0.003 0.000 0.226 364 S C 2.060 176.750 174.600 0.150 0.000 1.026 364 S CA 1.291 59.577 58.200 0.144 0.000 0.972 364 S CB -0.835 62.414 63.200 0.083 0.000 0.814 364 S HN 0.519 nan 8.310 nan 0.000 0.477 365 G N 0.050 108.942 108.800 0.153 0.000 2.484 365 G HA2 -0.017 3.945 3.960 0.003 0.000 0.218 365 G HA3 -0.017 3.945 3.960 0.003 0.000 0.218 365 G C 1.381 176.425 174.900 0.241 0.000 1.130 365 G CA 1.178 46.380 45.100 0.170 0.000 0.784 365 G HN 0.553 nan 8.290 nan 0.000 0.543 366 T N -1.170 113.521 114.554 0.229 0.000 2.990 366 T HA 0.105 4.457 4.350 0.003 0.000 0.249 366 T C 1.068 175.913 174.700 0.243 0.000 1.039 366 T CA -0.212 61.994 62.100 0.177 0.000 1.036 366 T CB -0.269 68.633 68.868 0.057 0.000 0.994 366 T HN 0.171 nan 8.240 nan 0.000 0.489 367 C N 2.272 121.768 119.300 0.328 0.000 2.629 367 C HA 0.426 4.887 4.460 0.003 0.000 0.410 367 C C 1.916 176.955 174.990 0.082 0.000 1.339 367 C CA -0.340 58.745 59.018 0.112 0.000 1.810 367 C CB -0.497 27.308 27.740 0.108 0.000 2.549 367 C HN 0.347 nan 8.230 nan 0.000 0.589 368 V N 4.393 124.284 119.914 -0.038 0.000 2.922 368 V HA 0.217 4.339 4.120 0.003 0.000 0.242 368 V C 1.133 177.221 176.094 -0.011 0.000 1.094 368 V CA 1.440 63.738 62.300 -0.003 0.000 1.106 368 V CB 0.455 32.238 31.823 -0.066 0.000 0.799 368 V HN 0.930 nan 8.190 nan 0.000 0.474 369 T N -0.036 114.472 114.554 -0.076 0.000 2.883 369 T HA 0.637 4.988 4.350 0.003 0.000 0.301 369 T C -1.314 173.325 174.700 -0.102 0.000 1.158 369 T CA -0.678 61.385 62.100 -0.061 0.000 1.007 369 T CB 1.956 70.797 68.868 -0.045 0.000 1.186 369 T HN 0.306 nan 8.240 nan 0.000 0.499 370 R N 2.498 122.962 120.500 -0.060 0.000 2.515 370 R HA 0.401 4.743 4.340 0.003 0.000 0.278 370 R C -1.115 175.173 176.300 -0.021 0.000 1.107 370 R CA -0.287 55.781 56.100 -0.054 0.000 0.945 370 R CB 0.767 31.042 30.300 -0.042 0.000 1.219 370 R HN 0.784 nan 8.270 nan 0.000 0.434 371 D N 3.332 123.725 120.400 -0.013 0.000 2.811 371 D HA -0.184 4.458 4.640 0.003 0.000 0.231 371 D C 0.528 176.827 176.300 -0.000 0.000 1.157 371 D CA 2.164 56.164 54.000 0.000 0.000 0.716 371 D CB -1.011 39.794 40.800 0.008 0.000 1.077 371 D HN 1.113 nan 8.370 nan 0.000 0.428 372 G N -1.698 107.099 108.800 -0.005 0.000 2.130 372 G HA2 0.159 4.121 3.960 0.003 0.000 0.216 372 G HA3 0.159 4.121 3.960 0.003 0.000 0.216 372 G C 0.156 175.055 174.900 -0.003 0.000 0.999 372 G CA 0.316 45.415 45.100 -0.003 0.000 0.686 372 G HN 1.382 nan 8.290 nan 0.000 0.515 373 A N -0.566 122.251 122.820 -0.005 0.000 2.517 373 A HA 0.769 5.091 4.320 0.003 0.000 0.297 373 A C -0.175 177.407 177.584 -0.003 0.000 1.050 373 A CA -0.627 51.409 52.037 -0.002 0.000 0.694 373 A CB 1.140 20.141 19.000 0.001 0.000 1.277 373 A HN 0.783 nan 8.150 nan 0.000 0.400 374 I N 2.283 122.854 120.570 0.002 0.000 2.588 374 I HA 0.193 4.364 4.170 0.003 0.000 0.283 374 I C 1.304 177.433 176.117 0.020 0.000 1.119 374 I CA 0.255 61.562 61.300 0.011 0.000 1.419 374 I CB 1.341 39.351 38.000 0.016 0.000 1.394 374 I HN 0.614 nan 8.210 nan 0.000 0.562 375 V N 1.802 121.736 119.914 0.033 0.000 3.562 375 V HA 0.181 4.303 4.120 0.003 0.000 0.270 375 V C 0.812 176.936 176.094 0.049 0.000 1.418 375 V CA -0.071 62.248 62.300 0.032 0.000 1.033 375 V CB -0.336 31.500 31.823 0.022 0.000 0.820 375 V HN 0.720 nan 8.190 nan 0.000 0.441 376 H N 2.616 121.684 119.070 -0.003 0.000 2.767 376 H HA 0.296 4.854 4.556 0.003 0.000 0.316 376 H C -1.820 173.511 175.328 0.006 0.000 1.059 376 H CA -1.289 54.762 56.048 0.005 0.000 1.461 376 H CB 2.208 31.972 29.762 0.003 0.000 1.475 376 H HN 0.102 nan 8.280 nan 0.000 0.531 377 P HA -0.173 nan 4.420 nan 0.000 0.217 377 P C 1.018 178.347 177.300 0.048 0.000 1.151 377 P CA 1.939 64.995 63.100 -0.074 0.000 0.849 377 P CB 0.109 31.720 31.700 -0.148 0.000 0.787 378 A N -1.600 121.334 122.820 0.190 0.000 2.119 378 A HA -0.044 4.278 4.320 0.003 0.000 0.217 378 A C 1.988 179.641 177.584 0.115 0.000 1.153 378 A CA 1.115 53.255 52.037 0.172 0.000 0.692 378 A CB -1.132 18.005 19.000 0.228 0.000 0.799 378 A HN 0.182 nan 8.150 nan 0.000 0.458 379 L N -0.484 120.814 121.223 0.125 0.000 2.609 379 L HA 0.087 4.429 4.340 0.003 0.000 0.230 379 L C 0.814 177.711 176.870 0.045 0.000 1.087 379 L CA 0.365 55.245 54.840 0.066 0.000 0.874 379 L CB -0.136 41.956 42.059 0.056 0.000 1.114 379 L HN 0.328 nan 8.230 nan 0.000 0.488 380 T N -0.535 114.047 114.554 0.047 0.000 2.930 380 T HA 0.376 4.728 4.350 0.003 0.000 0.306 380 T C 0.768 175.480 174.700 0.020 0.000 1.045 380 T CA -0.230 61.887 62.100 0.027 0.000 1.134 380 T CB 1.454 70.334 68.868 0.021 0.000 0.961 380 T HN 0.170 nan 8.240 nan 0.000 0.545 381 G N 0.000 108.808 108.800 0.014 0.000 5.446 381 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 381 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 381 G CA 0.000 45.106 45.100 0.010 0.000 0.502 381 G HN 0.000 nan 8.290 nan 0.000 0.925