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 2oor_1_A 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 VDDEAMKTAE TAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPA 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.230 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.434 32.600 -0.276 0.000 1.302 2 K N 3.064 123.511 120.400 0.078 0.000 2.378 2 K HA 0.759 5.077 4.320 -0.003 0.000 0.252 2 K C -1.555 175.139 176.600 0.156 0.000 0.931 2 K CA -0.610 55.747 56.287 0.117 0.000 0.794 2 K CB 2.941 35.470 32.500 0.049 0.000 1.181 2 K HN 0.627 nan 8.250 nan 0.000 0.425 3 I N 1.294 121.916 120.570 0.086 0.000 2.646 3 I HA 0.714 4.882 4.170 -0.003 0.000 0.299 3 I C -1.483 174.563 176.117 -0.118 0.000 1.036 3 I CA -0.527 60.695 61.300 -0.130 0.000 1.074 3 I CB 1.635 39.344 38.000 -0.484 0.000 1.258 3 I HN 0.767 nan 8.210 nan 0.000 0.430 4 A N 7.094 129.836 122.820 -0.129 0.000 2.486 4 A HA 0.835 5.153 4.320 -0.003 0.000 0.300 4 A C -1.563 176.005 177.584 -0.026 0.000 1.048 4 A CA -0.406 51.598 52.037 -0.056 0.000 0.696 4 A CB 1.372 20.364 19.000 -0.014 0.000 1.278 4 A HN 0.530 nan 8.150 nan 0.000 0.405 5 I N 3.228 123.806 120.570 0.012 0.000 2.468 5 I HA 0.421 4.589 4.170 -0.003 0.000 0.284 5 I C -2.338 173.809 176.117 0.050 0.000 1.038 5 I CA -1.466 59.874 61.300 0.066 0.000 1.083 5 I CB 2.321 40.380 38.000 0.098 0.000 1.223 5 I HN 0.449 nan 8.210 nan 0.000 0.443 6 P HA 0.195 nan 4.420 nan 0.000 0.279 6 P C -0.803 176.513 177.300 0.027 0.000 1.276 6 P CA -0.725 62.395 63.100 0.033 0.000 0.801 6 P CB 1.102 32.821 31.700 0.031 0.000 1.127 7 K N 1.109 121.517 120.400 0.015 0.000 2.185 7 K HA 0.091 4.409 4.320 -0.003 0.000 0.271 7 K C -0.032 176.566 176.600 -0.003 0.000 1.013 7 K CA -0.149 56.141 56.287 0.005 0.000 0.943 7 K CB 0.373 32.874 32.500 0.002 0.000 0.998 7 K HN 0.362 nan 8.250 nan 0.000 0.468 8 E N 3.991 124.181 120.200 -0.016 0.000 2.104 8 E HA 0.016 4.364 4.350 -0.003 0.000 0.278 8 E C 0.492 177.078 176.600 -0.023 0.000 1.127 8 E CA -0.038 56.346 56.400 -0.027 0.000 0.897 8 E CB 0.822 30.492 29.700 -0.049 0.000 1.043 8 E HN 0.367 nan 8.360 nan 0.000 0.410 9 R N 1.594 122.083 120.500 -0.018 0.000 2.236 9 R HA 0.035 4.373 4.340 -0.003 0.000 0.208 9 R C 0.508 176.797 176.300 -0.019 0.000 1.036 9 R CA 0.357 56.448 56.100 -0.015 0.000 1.001 9 R CB 0.057 30.351 30.300 -0.010 0.000 0.896 9 R HN 0.290 nan 8.270 nan 0.000 0.464 10 R N 1.069 121.554 120.500 -0.025 0.000 2.590 10 R HA 0.105 4.443 4.340 -0.003 0.000 0.274 10 R C -2.167 174.118 176.300 -0.025 0.000 1.061 10 R CA -1.621 54.463 56.100 -0.027 0.000 1.081 10 R CB -0.076 30.202 30.300 -0.036 0.000 0.984 10 R HN -0.095 nan 8.270 nan 0.000 0.448 11 P HA -0.043 nan 4.420 nan 0.000 0.258 11 P C 0.560 177.849 177.300 -0.018 0.000 1.187 11 P CA 1.052 64.142 63.100 -0.016 0.000 0.767 11 P CB 0.449 32.142 31.700 -0.012 0.000 0.770 12 G N 2.619 111.408 108.800 -0.019 0.000 2.225 12 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.254 12 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.254 12 G C 0.314 175.196 174.900 -0.031 0.000 0.988 12 G CA -0.126 44.961 45.100 -0.022 0.000 0.625 12 G HN 0.585 nan 8.290 nan 0.000 0.527 13 E N 1.747 121.926 120.200 -0.036 0.000 2.029 13 E HA 0.430 4.778 4.350 -0.003 0.000 0.276 13 E C 0.637 177.208 176.600 -0.049 0.000 1.163 13 E CA -0.104 56.267 56.400 -0.049 0.000 0.909 13 E CB 0.168 29.832 29.700 -0.059 0.000 1.046 13 E HN 0.276 nan 8.360 nan 0.000 0.406 14 D N 3.636 124.007 120.400 -0.049 0.000 2.339 14 D HA 0.044 4.682 4.640 -0.003 0.000 0.217 14 D C 0.227 176.497 176.300 -0.049 0.000 1.050 14 D CA 0.151 54.125 54.000 -0.043 0.000 0.856 14 D CB 0.205 40.983 40.800 -0.038 0.000 0.922 14 D HN 0.315 nan 8.370 nan 0.000 0.518 15 R N 0.111 120.567 120.500 -0.073 0.000 2.652 15 R HA 0.523 4.861 4.340 -0.003 0.000 0.271 15 R C -0.303 175.947 176.300 -0.085 0.000 1.129 15 R CA -0.406 55.640 56.100 -0.091 0.000 1.200 15 R CB 1.326 31.532 30.300 -0.158 0.000 1.146 15 R HN -0.128 nan 8.270 nan 0.000 0.581 16 V N -0.647 119.222 119.914 -0.075 0.000 3.120 16 V HA 0.467 4.585 4.120 -0.003 0.000 0.303 16 V C -1.170 174.921 176.094 -0.005 0.000 1.238 16 V CA -0.506 61.773 62.300 -0.035 0.000 1.008 16 V CB 2.205 34.031 31.823 0.005 0.000 1.064 16 V HN 0.860 nan 8.190 nan 0.000 0.434 17 A N 5.231 128.088 122.820 0.062 0.000 3.105 17 A HA 0.722 5.040 4.320 -0.003 0.000 0.272 17 A C -0.356 177.386 177.584 0.264 0.000 1.466 17 A CA 0.119 52.269 52.037 0.187 0.000 1.101 17 A CB -0.791 18.361 19.000 0.253 0.000 1.065 17 A HN 0.993 nan 8.150 nan 0.000 0.643 18 I N -0.804 119.875 120.570 0.183 0.000 2.947 18 I HA 0.526 4.694 4.170 -0.003 0.000 0.301 18 I C -0.651 175.536 176.117 0.115 0.000 1.453 18 I CA 0.192 61.602 61.300 0.183 0.000 0.984 18 I CB 2.243 40.333 38.000 0.150 0.000 1.333 18 I HN 0.241 nan 8.210 nan 0.000 0.475 19 S N 4.123 119.886 115.700 0.105 0.000 2.607 19 S HA 0.684 5.152 4.470 -0.003 0.000 0.273 19 S C -2.706 171.930 174.600 0.060 0.000 1.148 19 S CA -1.115 57.126 58.200 0.069 0.000 0.833 19 S CB 1.852 65.088 63.200 0.060 0.000 1.130 19 S HN 0.382 nan 8.310 nan 0.000 0.470 20 P HA -0.093 nan 4.420 nan 0.000 0.216 20 P C 1.357 178.679 177.300 0.037 0.000 1.150 20 P CA 1.330 64.451 63.100 0.035 0.000 0.837 20 P CB 0.093 31.808 31.700 0.025 0.000 0.786 21 E N -0.269 119.954 120.200 0.038 0.000 2.077 21 E HA -0.146 4.202 4.350 -0.003 0.000 0.193 21 E C 1.738 178.370 176.600 0.052 0.000 0.989 21 E CA 1.216 57.639 56.400 0.039 0.000 0.800 21 E CB -0.304 29.416 29.700 0.034 0.000 0.746 21 E HN -0.035 nan 8.360 nan 0.000 0.452 22 V N 0.450 120.407 119.914 0.072 0.000 2.548 22 V HA -0.193 3.925 4.120 -0.003 0.000 0.249 22 V C 2.377 178.521 176.094 0.083 0.000 1.055 22 V CA 1.054 63.416 62.300 0.104 0.000 1.065 22 V CB -0.007 31.917 31.823 0.167 0.000 0.681 22 V HN 0.197 nan 8.190 nan 0.000 0.462 23 V N 0.125 120.075 119.914 0.060 0.000 2.287 23 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 23 V C 2.453 178.567 176.094 0.034 0.000 1.053 23 V CA 2.293 64.612 62.300 0.032 0.000 1.027 23 V CB -0.696 31.143 31.823 0.028 0.000 0.646 23 V HN 0.544 nan 8.190 nan 0.000 0.447 24 K N -0.253 120.169 120.400 0.038 0.000 2.103 24 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 24 K C 2.231 178.858 176.600 0.044 0.000 1.048 24 K CA 1.187 57.496 56.287 0.036 0.000 0.930 24 K CB -0.193 32.325 32.500 0.031 0.000 0.716 24 K HN 0.309 nan 8.250 nan 0.000 0.444 25 K N 0.817 121.249 120.400 0.052 0.000 2.103 25 K HA -0.047 4.271 4.320 -0.003 0.000 0.204 25 K C 2.128 178.778 176.600 0.083 0.000 1.052 25 K CA 0.999 57.323 56.287 0.062 0.000 0.945 25 K CB -0.199 32.341 32.500 0.066 0.000 0.722 25 K HN 0.172 nan 8.250 nan 0.000 0.443 26 L N 0.601 121.867 121.223 0.072 0.000 2.093 26 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 26 L C 2.382 179.368 176.870 0.192 0.000 1.085 26 L CA 0.602 55.504 54.840 0.103 0.000 0.755 26 L CB -0.468 41.534 42.059 -0.094 0.000 0.904 26 L HN -0.145 nan 8.230 nan 0.000 0.435 27 V N 0.158 120.134 119.914 0.104 0.000 2.343 27 V HA -0.222 3.896 4.120 -0.003 0.000 0.247 27 V C 2.601 178.732 176.094 0.062 0.000 1.051 27 V CA 2.013 64.361 62.300 0.080 0.000 1.036 27 V CB -1.246 30.604 31.823 0.046 0.000 0.654 27 V HN 0.580 nan 8.190 nan 0.000 0.451 28 G N -0.407 108.429 108.800 0.060 0.000 2.422 28 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.218 28 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.218 28 G C 1.546 176.474 174.900 0.046 0.000 1.146 28 G CA 0.717 45.843 45.100 0.044 0.000 0.769 28 G HN 0.492 nan 8.290 nan 0.000 0.547 29 L N 0.011 121.291 121.223 0.095 0.000 2.291 29 L HA 0.227 4.565 4.340 -0.003 0.000 0.214 29 L C 1.766 178.620 176.870 -0.027 0.000 1.120 29 L CA 0.641 55.539 54.840 0.096 0.000 0.799 29 L CB -0.032 42.181 42.059 0.256 0.000 0.925 29 L HN 0.398 nan 8.230 nan 0.000 0.446 30 G N -0.357 108.424 108.800 -0.030 0.000 2.427 30 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.193 30 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.193 30 G C -0.445 174.257 174.900 -0.330 0.000 1.086 30 G CA -0.789 44.213 45.100 -0.164 0.000 0.818 30 G HN 0.059 nan 8.290 nan 0.000 0.490 31 F N 0.340 120.259 119.950 -0.052 0.000 2.520 31 F HA 0.545 5.070 4.527 -0.004 0.000 0.322 31 F C 0.595 176.358 175.800 -0.061 0.000 1.103 31 F CA -0.887 57.070 58.000 -0.071 0.000 0.926 31 F CB 1.737 40.668 39.000 -0.115 0.000 1.154 31 F HN 0.096 nan 8.300 nan 0.000 0.453 32 E N 2.321 122.595 120.200 0.122 0.000 2.194 32 E HA 0.369 4.717 4.350 -0.003 0.000 0.284 32 E C -1.048 175.586 176.600 0.057 0.000 1.035 32 E CA -0.442 55.997 56.400 0.065 0.000 0.836 32 E CB 1.288 31.007 29.700 0.032 0.000 1.070 32 E HN 0.252 nan 8.360 nan 0.000 0.401 33 V N 5.499 125.428 119.914 0.026 0.000 2.333 33 V HA 0.237 4.355 4.120 -0.003 0.000 0.274 33 V C -0.214 175.875 176.094 -0.008 0.000 1.028 33 V CA -0.592 61.699 62.300 -0.015 0.000 0.851 33 V CB 0.337 32.144 31.823 -0.028 0.000 1.000 33 V HN 0.539 nan 8.190 nan 0.000 0.456 34 I N 5.968 126.530 120.570 -0.014 0.000 2.388 34 I HA 0.306 4.474 4.170 -0.003 0.000 0.281 34 I C 0.054 176.169 176.117 -0.003 0.000 1.046 34 I CA -0.020 61.278 61.300 -0.003 0.000 1.187 34 I CB 1.332 39.333 38.000 0.001 0.000 1.351 34 I HN 0.312 nan 8.210 nan 0.000 0.472 35 V N 4.868 124.784 119.914 0.003 0.000 2.607 35 V HA 0.211 4.329 4.120 -0.003 0.000 0.289 35 V C 0.668 176.769 176.094 0.012 0.000 1.053 35 V CA -0.759 61.548 62.300 0.012 0.000 0.996 35 V CB 1.421 33.255 31.823 0.018 0.000 0.995 35 V HN 0.673 nan 8.190 nan 0.000 0.476 36 E N 2.659 122.868 120.200 0.015 0.000 2.383 36 E HA 0.042 4.390 4.350 -0.003 0.000 0.264 36 E C 0.085 176.691 176.600 0.011 0.000 1.050 36 E CA -0.502 55.905 56.400 0.012 0.000 0.896 36 E CB 0.615 30.323 29.700 0.013 0.000 0.982 36 E HN 0.672 nan 8.360 nan 0.000 0.424 37 Q N 2.909 122.714 119.800 0.008 0.000 2.244 37 Q HA -0.003 4.335 4.340 -0.003 0.000 0.278 37 Q C 0.161 176.165 176.000 0.006 0.000 1.093 37 Q CA 1.196 57.003 55.803 0.007 0.000 0.916 37 Q CB 0.107 28.849 28.738 0.005 0.000 1.159 37 Q HN 0.884 nan 8.270 nan 0.000 0.384 38 G N 3.491 112.295 108.800 0.006 0.000 2.160 38 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.244 38 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.244 38 G C 0.647 175.550 174.900 0.004 0.000 1.022 38 G CA 0.448 45.551 45.100 0.004 0.000 0.741 38 G HN 0.860 nan 8.290 nan 0.000 0.508 39 A N -0.315 122.509 122.820 0.007 0.000 1.968 39 A HA 0.437 4.755 4.320 -0.003 0.000 0.217 39 A C 2.408 179.995 177.584 0.006 0.000 1.169 39 A CA 2.151 54.193 52.037 0.008 0.000 0.638 39 A CB -0.257 18.753 19.000 0.017 0.000 0.812 39 A HN 1.632 nan 8.150 nan 0.000 0.446 40 G N -0.942 107.863 108.800 0.008 0.000 3.371 40 G HA2 0.311 4.269 3.960 -0.003 0.000 0.248 40 G HA3 0.311 4.269 3.960 -0.003 0.000 0.248 40 G C 0.955 175.856 174.900 0.001 0.000 1.161 40 G CA 0.578 45.681 45.100 0.007 0.000 0.796 40 G HN 0.197 nan 8.290 nan 0.000 0.539 41 V N 1.225 121.138 119.914 -0.002 0.000 2.358 41 V HA -0.078 4.040 4.120 -0.003 0.000 0.246 41 V C 3.008 179.097 176.094 -0.008 0.000 1.047 41 V CA 2.282 64.580 62.300 -0.004 0.000 1.035 41 V CB -0.621 31.200 31.823 -0.004 0.000 0.658 41 V HN 0.406 nan 8.190 nan 0.000 0.452 42 G N -0.629 108.163 108.800 -0.012 0.000 2.443 42 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.219 42 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.219 42 G C 1.401 176.291 174.900 -0.018 0.000 1.131 42 G CA 0.809 45.898 45.100 -0.018 0.000 0.775 42 G HN 0.625 nan 8.290 nan 0.000 0.547 43 A N -0.229 122.582 122.820 -0.014 0.000 2.307 43 A HA 0.505 4.823 4.320 -0.003 0.000 0.218 43 A C 1.441 179.022 177.584 -0.005 0.000 1.228 43 A CA 0.933 52.964 52.037 -0.010 0.000 0.857 43 A CB -0.138 18.858 19.000 -0.006 0.000 0.897 43 A HN 0.607 nan 8.150 nan 0.000 0.495 44 S N -0.987 114.710 115.700 -0.005 0.000 3.631 44 S HA -0.162 4.306 4.470 -0.003 0.000 0.366 44 S C -0.122 174.479 174.600 0.002 0.000 0.993 44 S CA 1.076 59.275 58.200 -0.003 0.000 1.167 44 S CB -1.928 61.270 63.200 -0.005 0.000 0.909 44 S HN 0.585 nan 8.310 nan 0.000 0.478 45 I N 1.952 122.525 120.570 0.005 0.000 2.382 45 I HA 0.285 4.453 4.170 -0.003 0.000 0.285 45 I C 0.893 177.015 176.117 0.009 0.000 1.007 45 I CA -0.534 60.772 61.300 0.009 0.000 1.142 45 I CB 1.707 39.716 38.000 0.016 0.000 1.289 45 I HN 0.291 nan 8.210 nan 0.000 0.453 46 T N 0.050 114.609 114.554 0.008 0.000 2.828 46 T HA 0.151 4.499 4.350 -0.003 0.000 0.290 46 T C 0.753 175.459 174.700 0.010 0.000 1.019 46 T CA -0.619 61.486 62.100 0.007 0.000 1.031 46 T CB 1.335 70.207 68.868 0.006 0.000 1.001 46 T HN 0.436 nan 8.240 nan 0.000 0.531 47 D N 0.479 120.884 120.400 0.009 0.000 2.144 47 D HA -0.096 4.542 4.640 -0.003 0.000 0.200 47 D C 1.689 177.994 176.300 0.009 0.000 0.978 47 D CA 0.966 54.972 54.000 0.009 0.000 0.833 47 D CB -0.168 40.637 40.800 0.008 0.000 0.961 47 D HN 0.606 nan 8.370 nan 0.000 0.470 48 D N 0.924 121.329 120.400 0.008 0.000 2.104 48 D HA -0.143 4.495 4.640 -0.003 0.000 0.194 48 D C 2.019 178.324 176.300 0.009 0.000 0.994 48 D CA 1.288 55.293 54.000 0.008 0.000 0.830 48 D CB -0.053 40.751 40.800 0.006 0.000 0.959 48 D HN 0.132 nan 8.370 nan 0.000 0.452 49 A N 0.645 123.471 122.820 0.010 0.000 1.930 49 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 49 A C 2.149 179.742 177.584 0.015 0.000 1.175 49 A CA 0.857 52.901 52.037 0.012 0.000 0.627 49 A CB -0.425 18.583 19.000 0.012 0.000 0.815 49 A HN 0.107 nan 8.150 nan 0.000 0.443 50 L N -0.219 121.013 121.223 0.016 0.000 2.056 50 L HA -0.094 4.244 4.340 -0.003 0.000 0.207 50 L C 2.700 179.579 176.870 0.015 0.000 1.078 50 L CA 2.336 57.187 54.840 0.018 0.000 0.749 50 L CB -1.483 40.588 42.059 0.019 0.000 0.901 50 L HN 0.366 nan 8.230 nan 0.000 0.433 51 T N -0.363 114.199 114.554 0.012 0.000 2.674 51 T HA -0.177 4.171 4.350 -0.003 0.000 0.265 51 T C 1.962 176.669 174.700 0.011 0.000 1.039 51 T CA 1.394 63.501 62.100 0.011 0.000 1.150 51 T CB -0.423 68.450 68.868 0.009 0.000 0.864 51 T HN 0.390 nan 8.240 nan 0.000 0.427 52 A N 1.444 124.271 122.820 0.011 0.000 1.972 52 A HA 0.159 4.477 4.320 -0.003 0.000 0.219 52 A C 2.593 180.184 177.584 0.012 0.000 1.169 52 A CA 1.751 53.794 52.037 0.010 0.000 0.635 52 A CB -1.005 18.001 19.000 0.009 0.000 0.810 52 A HN 0.516 nan 8.150 nan 0.000 0.446 53 A N -1.996 120.832 122.820 0.015 0.000 2.067 53 A HA 0.332 4.650 4.320 -0.003 0.000 0.219 53 A C 1.869 179.464 177.584 0.018 0.000 1.158 53 A CA 1.760 53.807 52.037 0.018 0.000 0.661 53 A CB -0.671 18.342 19.000 0.021 0.000 0.801 53 A HN 1.846 nan 8.150 nan 0.000 0.452 54 G N -3.164 105.646 108.800 0.016 0.000 2.198 54 G HA2 0.270 4.228 3.960 -0.003 0.000 0.156 54 G HA3 0.270 4.228 3.960 -0.003 0.000 0.156 54 G C 0.289 175.198 174.900 0.015 0.000 1.012 54 G CA 0.142 45.252 45.100 0.016 0.000 0.692 54 G HN 1.350 nan 8.290 nan 0.000 0.492 55 A N 0.005 122.833 122.820 0.014 0.000 2.287 55 A HA 0.837 5.155 4.320 -0.003 0.000 0.273 55 A C 0.604 178.194 177.584 0.010 0.000 1.091 55 A CA 0.815 52.859 52.037 0.011 0.000 0.817 55 A CB 0.577 19.583 19.000 0.010 0.000 1.069 55 A HN 0.710 nan 8.150 nan 0.000 0.492 56 T N 0.793 115.352 114.554 0.008 0.000 2.925 56 T HA 0.566 4.914 4.350 -0.003 0.000 0.285 56 T C -0.088 174.616 174.700 0.007 0.000 1.021 56 T CA -0.079 62.026 62.100 0.007 0.000 1.042 56 T CB 0.869 69.741 68.868 0.007 0.000 1.037 56 T HN 0.414 nan 8.240 nan 0.000 0.481 57 I N 1.728 122.302 120.570 0.007 0.000 2.428 57 I HA 0.622 4.790 4.170 -0.003 0.000 0.296 57 I C 0.289 176.410 176.117 0.006 0.000 0.985 57 I CA -0.804 60.500 61.300 0.007 0.000 1.260 57 I CB 1.222 39.226 38.000 0.007 0.000 1.389 57 I HN 0.659 nan 8.210 nan 0.000 0.484 58 A N 3.749 126.574 122.820 0.007 0.000 2.365 58 A HA 0.571 4.889 4.320 -0.003 0.000 0.318 58 A C 0.549 178.137 177.584 0.006 0.000 1.091 58 A CA -0.492 51.548 52.037 0.007 0.000 0.763 58 A CB 1.395 20.399 19.000 0.007 0.000 1.248 58 A HN 0.728 nan 8.150 nan 0.000 0.442 59 S N 0.194 115.898 115.700 0.006 0.000 2.357 59 S HA -0.015 4.453 4.470 -0.003 0.000 0.221 59 S C 1.220 175.823 174.600 0.005 0.000 1.031 59 S CA 1.637 59.840 58.200 0.005 0.000 0.982 59 S CB -0.297 62.906 63.200 0.004 0.000 0.853 59 S HN 1.126 nan 8.310 nan 0.000 0.458 60 T N -1.605 112.952 114.554 0.006 0.000 2.940 60 T HA 0.786 5.134 4.350 -0.003 0.000 0.288 60 T C 1.016 175.720 174.700 0.007 0.000 1.045 60 T CA -0.343 61.760 62.100 0.006 0.000 1.018 60 T CB 1.710 70.581 68.868 0.005 0.000 1.151 60 T HN 0.019 nan 8.240 nan 0.000 0.529 61 A N 0.570 123.395 122.820 0.008 0.000 1.969 61 A HA 0.298 4.616 4.320 -0.003 0.000 0.218 61 A C 2.497 180.087 177.584 0.011 0.000 1.169 61 A CA 1.592 53.635 52.037 0.010 0.000 0.635 61 A CB -1.415 17.590 19.000 0.009 0.000 0.810 61 A HN 1.219 nan 8.150 nan 0.000 0.445 62 A N -0.764 122.061 122.820 0.009 0.000 1.897 62 A HA -0.152 4.166 4.320 -0.003 0.000 0.215 62 A C 2.107 179.697 177.584 0.010 0.000 1.181 62 A CA 1.472 53.515 52.037 0.010 0.000 0.620 62 A CB -0.467 18.538 19.000 0.008 0.000 0.821 62 A HN 0.617 nan 8.150 nan 0.000 0.443 63 Q N -0.717 119.088 119.800 0.009 0.000 2.167 63 Q HA -0.051 4.287 4.340 -0.003 0.000 0.202 63 Q C 2.379 178.384 176.000 0.009 0.000 0.970 63 Q CA 1.113 56.921 55.803 0.008 0.000 0.855 63 Q CB -0.318 28.424 28.738 0.007 0.000 0.911 63 Q HN 0.684 nan 8.270 nan 0.000 0.438 64 A N 0.707 123.533 122.820 0.010 0.000 1.930 64 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 64 A C 1.836 179.426 177.584 0.011 0.000 1.175 64 A CA 1.069 53.112 52.037 0.010 0.000 0.627 64 A CB -0.332 18.675 19.000 0.012 0.000 0.815 64 A HN 0.294 nan 8.150 nan 0.000 0.443 65 L N 0.437 121.669 121.223 0.015 0.000 2.607 65 L HA 0.002 4.340 4.340 -0.003 0.000 0.228 65 L C 2.496 179.377 176.870 0.018 0.000 1.123 65 L CA 0.661 55.512 54.840 0.018 0.000 0.890 65 L CB -0.108 41.965 42.059 0.023 0.000 1.103 65 L HN 0.510 nan 8.230 nan 0.000 0.468 66 S N 0.034 115.743 115.700 0.014 0.000 2.368 66 S HA -0.232 4.236 4.470 -0.003 0.000 0.225 66 S C 1.583 176.192 174.600 0.014 0.000 1.030 66 S CA 0.999 59.207 58.200 0.013 0.000 0.999 66 S CB -0.208 62.998 63.200 0.010 0.000 0.844 66 S HN 0.564 nan 8.310 nan 0.000 0.459 67 Q N 0.662 120.470 119.800 0.015 0.000 2.155 67 Q HA 0.517 4.855 4.340 -0.003 0.000 0.220 67 Q C -0.308 175.704 176.000 0.020 0.000 0.819 67 Q CA -0.150 55.662 55.803 0.016 0.000 1.032 67 Q CB 1.010 29.755 28.738 0.012 0.000 1.151 67 Q HN 0.619 nan 8.270 nan 0.000 0.487 68 A N 1.064 123.898 122.820 0.022 0.000 2.396 68 A HA 0.077 4.395 4.320 -0.003 0.000 0.279 68 A C 0.403 178.010 177.584 0.038 0.000 1.165 68 A CA -0.263 51.789 52.037 0.025 0.000 0.824 68 A CB 0.255 19.265 19.000 0.016 0.000 1.100 68 A HN 0.142 nan 8.150 nan 0.000 0.516 69 D N 1.007 121.439 120.400 0.053 0.000 2.219 69 D HA -0.013 4.625 4.640 -0.003 0.000 0.205 69 D C 0.390 176.743 176.300 0.088 0.000 0.970 69 D CA 1.476 55.519 54.000 0.072 0.000 0.851 69 D CB 0.404 41.253 40.800 0.082 0.000 0.943 69 D HN 0.338 nan 8.370 nan 0.000 0.488 70 V N 0.383 120.333 119.914 0.060 0.000 2.808 70 V HA 0.375 4.493 4.120 -0.003 0.000 0.308 70 V C -1.484 174.582 176.094 -0.047 0.000 1.099 70 V CA -0.647 61.668 62.300 0.026 0.000 0.920 70 V CB 2.546 34.363 31.823 -0.009 0.000 1.014 70 V HN -0.258 nan 8.190 nan 0.000 0.425 71 V N 5.956 125.896 119.914 0.042 0.000 2.531 71 V HA 0.577 4.695 4.120 -0.003 0.000 0.301 71 V C -1.254 175.001 176.094 0.269 0.000 1.034 71 V CA -0.606 61.741 62.300 0.079 0.000 0.865 71 V CB 2.069 33.953 31.823 0.101 0.000 0.995 71 V HN 0.863 nan 8.190 nan 0.000 0.424 72 W N 4.171 125.501 121.300 0.050 0.000 2.376 72 W HA 0.634 5.293 4.660 -0.003 0.000 0.312 72 W C 0.141 176.707 176.519 0.078 0.000 1.060 72 W CA -1.273 56.118 57.345 0.077 0.000 1.221 72 W CB 1.253 30.751 29.460 0.064 0.000 1.281 72 W HN 0.406 nan 8.180 nan 0.000 0.456 73 K N 1.311 121.883 120.400 0.288 0.000 2.306 73 K HA 0.548 4.866 4.320 -0.003 0.000 0.236 73 K C 0.409 177.079 176.600 0.116 0.000 1.013 73 K CA -0.729 55.652 56.287 0.156 0.000 0.857 73 K CB 2.835 35.398 32.500 0.104 0.000 1.214 73 K HN 0.074 nan 8.250 nan 0.000 0.449 74 V N 0.513 120.386 119.914 -0.069 0.000 2.423 74 V HA -0.054 4.064 4.120 -0.003 0.000 0.233 74 V C 0.768 176.773 176.094 -0.148 0.000 1.067 74 V CA 0.936 63.007 62.300 -0.381 0.000 1.073 74 V CB -0.106 31.372 31.823 -0.575 0.000 0.715 74 V HN 0.629 nan 8.190 nan 0.000 0.485 75 Q N 0.847 120.575 119.800 -0.120 0.000 2.256 75 Q HA 0.324 4.662 4.340 -0.003 0.000 0.232 75 Q C -0.027 175.944 176.000 -0.048 0.000 0.965 75 Q CA -0.637 55.115 55.803 -0.085 0.000 0.908 75 Q CB 0.795 29.473 28.738 -0.101 0.000 1.209 75 Q HN 0.530 nan 8.270 nan 0.000 0.489 76 R N 1.036 121.492 120.500 -0.073 0.000 2.679 76 R HA 0.190 4.528 4.340 -0.003 0.000 0.268 76 R C -2.362 173.921 176.300 -0.028 0.000 1.044 76 R CA -1.263 54.811 56.100 -0.043 0.000 1.105 76 R CB -0.581 29.678 30.300 -0.070 0.000 0.989 76 R HN 0.252 nan 8.270 nan 0.000 0.447 77 P HA 0.020 nan 4.420 nan 0.000 0.271 77 P C -0.547 176.745 177.300 -0.013 0.000 1.218 77 P CA -0.047 63.051 63.100 -0.003 0.000 0.780 77 P CB 0.683 32.390 31.700 0.011 0.000 0.901 78 M N 1.967 121.559 119.600 -0.012 0.000 2.200 78 M HA 0.153 4.631 4.480 -0.003 0.000 0.355 78 M C 1.275 177.570 176.300 -0.010 0.000 1.283 78 M CA 0.120 55.412 55.300 -0.014 0.000 1.124 78 M CB 0.355 32.947 32.600 -0.014 0.000 1.625 78 M HN 0.393 nan 8.290 nan 0.000 0.463 79 T N 0.099 114.645 114.554 -0.012 0.000 2.788 79 T HA 0.501 4.849 4.350 -0.003 0.000 0.280 79 T C 1.220 175.916 174.700 -0.007 0.000 0.984 79 T CA -0.434 61.661 62.100 -0.009 0.000 0.972 79 T CB 1.130 69.991 68.868 -0.011 0.000 1.039 79 T HN 0.689 nan 8.240 nan 0.000 0.530 80 A N -0.296 122.521 122.820 -0.006 0.000 1.978 80 A HA -0.090 4.228 4.320 -0.003 0.000 0.220 80 A C 2.281 179.862 177.584 -0.006 0.000 1.170 80 A CA 1.917 53.951 52.037 -0.005 0.000 0.636 80 A CB -1.177 17.820 19.000 -0.003 0.000 0.810 80 A HN 1.033 nan 8.150 nan 0.000 0.448 81 E N -0.149 120.046 120.200 -0.007 0.000 2.077 81 E HA -0.225 4.123 4.350 -0.003 0.000 0.193 81 E C 1.842 178.437 176.600 -0.009 0.000 0.989 81 E CA 1.403 57.798 56.400 -0.008 0.000 0.800 81 E CB -0.120 29.574 29.700 -0.009 0.000 0.746 81 E HN 0.765 nan 8.360 nan 0.000 0.452 82 E N -1.492 118.701 120.200 -0.011 0.000 2.208 82 E HA -0.057 4.291 4.350 -0.003 0.000 0.193 82 E C 1.309 177.903 176.600 -0.011 0.000 0.988 82 E CA 0.698 57.090 56.400 -0.013 0.000 0.828 82 E CB 0.393 30.083 29.700 -0.016 0.000 0.763 82 E HN 0.451 nan 8.360 nan 0.000 0.478 83 G N -0.064 108.731 108.800 -0.009 0.000 4.018 83 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.195 83 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.195 83 G C 0.145 175.042 174.900 -0.006 0.000 1.019 83 G CA 0.109 45.205 45.100 -0.007 0.000 0.871 83 G HN 0.167 nan 8.290 nan 0.000 0.339 84 T N 0.817 115.367 114.554 -0.006 0.000 3.105 84 T HA 0.478 4.826 4.350 -0.003 0.000 0.321 84 T C -2.348 172.350 174.700 -0.003 0.000 1.135 84 T CA -0.223 61.874 62.100 -0.004 0.000 1.053 84 T CB 1.940 70.805 68.868 -0.003 0.000 1.133 84 T HN 0.078 nan 8.240 nan 0.000 0.463 85 D N 3.292 123.691 120.400 -0.002 0.000 2.422 85 D HA 0.257 4.895 4.640 -0.003 0.000 0.227 85 D C 1.076 177.377 176.300 0.002 0.000 1.190 85 D CA -0.126 53.874 54.000 -0.000 0.000 0.905 85 D CB 0.978 41.778 40.800 0.000 0.000 1.034 85 D HN 0.657 nan 8.370 nan 0.000 0.507 86 E N 1.691 121.893 120.200 0.003 0.000 2.299 86 E HA -0.044 4.304 4.350 -0.003 0.000 0.193 86 E C 1.865 178.472 176.600 0.011 0.000 0.998 86 E CA 0.322 56.727 56.400 0.007 0.000 0.851 86 E CB 0.562 30.266 29.700 0.007 0.000 0.795 86 E HN 0.337 nan 8.360 nan 0.000 0.492 87 V N 1.308 121.227 119.914 0.008 0.000 2.515 87 V HA -0.186 3.932 4.120 -0.003 0.000 0.250 87 V C 2.289 178.390 176.094 0.012 0.000 1.058 87 V CA 1.699 64.006 62.300 0.011 0.000 1.064 87 V CB -0.511 31.315 31.823 0.005 0.000 0.675 87 V HN 0.271 nan 8.190 nan 0.000 0.461 88 A N -0.087 122.738 122.820 0.009 0.000 2.014 88 A HA -0.006 4.312 4.320 -0.003 0.000 0.218 88 A C 2.162 179.752 177.584 0.011 0.000 1.163 88 A CA 1.083 53.125 52.037 0.009 0.000 0.652 88 A CB -0.409 18.595 19.000 0.006 0.000 0.808 88 A HN 0.515 nan 8.150 nan 0.000 0.449 89 L N -0.305 120.926 121.223 0.012 0.000 2.131 89 L HA -0.046 4.292 4.340 -0.003 0.000 0.210 89 L C 0.551 177.432 176.870 0.018 0.000 1.092 89 L CA 0.368 55.216 54.840 0.014 0.000 0.759 89 L CB -0.620 41.448 42.059 0.014 0.000 0.903 89 L HN 0.282 nan 8.230 nan 0.000 0.435 90 I N 0.716 121.300 120.570 0.022 0.000 2.588 90 I HA -0.050 4.119 4.170 -0.003 0.000 0.283 90 I C 0.880 177.012 176.117 0.026 0.000 1.119 90 I CA 0.185 61.502 61.300 0.028 0.000 1.419 90 I CB 0.430 38.453 38.000 0.037 0.000 1.394 90 I HN 0.051 nan 8.210 nan 0.000 0.562 91 K N 6.259 126.675 120.400 0.027 0.000 2.436 91 K HA 0.072 4.390 4.320 -0.003 0.000 0.275 91 K C -0.174 176.442 176.600 0.027 0.000 0.999 91 K CA -0.271 56.031 56.287 0.025 0.000 0.980 91 K CB 0.501 33.016 32.500 0.025 0.000 0.919 91 K HN 0.510 nan 8.250 nan 0.000 0.484 92 E N 1.436 121.649 120.200 0.022 0.000 2.384 92 E HA 0.044 4.392 4.350 -0.003 0.000 0.266 92 E C 0.721 177.336 176.600 0.025 0.000 1.012 92 E CA 0.690 57.103 56.400 0.021 0.000 0.901 92 E CB 0.603 30.312 29.700 0.016 0.000 0.967 92 E HN 0.945 nan 8.360 nan 0.000 0.435 93 G N 1.804 110.621 108.800 0.027 0.000 2.176 93 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.253 93 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.253 93 G C 0.433 175.361 174.900 0.048 0.000 0.979 93 G CA 0.082 45.202 45.100 0.033 0.000 0.641 93 G HN 0.784 nan 8.290 nan 0.000 0.530 94 A N -0.491 122.361 122.820 0.054 0.000 2.296 94 A HA 0.802 5.120 4.320 -0.003 0.000 0.264 94 A C 0.794 178.438 177.584 0.100 0.000 1.097 94 A CA 0.442 52.524 52.037 0.074 0.000 0.811 94 A CB 0.772 19.812 19.000 0.067 0.000 1.072 94 A HN 1.898 nan 8.150 nan 0.000 0.495 95 V N -0.484 119.517 119.914 0.145 0.000 2.513 95 V HA 0.738 4.856 4.120 -0.003 0.000 0.299 95 V C -0.459 175.787 176.094 0.253 0.000 1.035 95 V CA -0.846 61.589 62.300 0.225 0.000 0.889 95 V CB 1.374 33.400 31.823 0.339 0.000 0.988 95 V HN 0.888 nan 8.190 nan 0.000 0.440 96 L N 6.693 128.085 121.223 0.280 0.000 2.349 96 L HA 0.660 4.998 4.340 -0.003 0.000 0.278 96 L C -0.963 176.128 176.870 0.368 0.000 0.996 96 L CA -0.505 54.497 54.840 0.270 0.000 0.825 96 L CB 1.794 43.947 42.059 0.156 0.000 1.243 96 L HN 0.892 nan 8.230 nan 0.000 0.412 97 M N 6.920 126.769 119.600 0.415 0.000 2.134 97 M HA 0.536 5.014 4.480 -0.003 0.000 0.310 97 M C -0.523 175.898 176.300 0.202 0.000 0.966 97 M CA -0.530 54.970 55.300 0.334 0.000 0.922 97 M CB 1.627 34.430 32.600 0.339 0.000 1.537 97 M HN 0.762 nan 8.290 nan 0.000 0.424 98 C N -0.534 118.859 119.300 0.155 0.000 3.259 98 C HA 0.452 4.910 4.460 -0.003 0.000 0.344 98 C C -0.350 174.776 174.990 0.227 0.000 1.401 98 C CA -1.024 58.119 59.018 0.207 0.000 1.219 98 C CB 1.348 29.196 27.740 0.180 0.000 1.521 98 C HN 0.929 nan 8.230 nan 0.000 0.455 99 H N 1.511 120.710 119.070 0.214 0.000 3.356 99 H HA 0.343 4.898 4.556 -0.002 0.000 0.260 99 H C 0.643 176.001 175.328 0.049 0.000 1.570 99 H CA -0.387 55.739 56.048 0.129 0.000 1.547 99 H CB 0.148 30.023 29.762 0.188 0.000 1.774 99 H HN 0.668 nan 8.280 nan 0.000 0.542 100 L N 3.433 124.720 121.223 0.107 0.000 2.313 100 L HA 0.166 4.504 4.340 -0.003 0.000 0.214 100 L C 1.613 178.425 176.870 -0.096 0.000 1.119 100 L CA 1.378 56.211 54.840 -0.010 0.000 0.809 100 L CB -0.402 41.664 42.059 0.012 0.000 0.933 100 L HN 0.874 nan 8.230 nan 0.000 0.449 101 G N -1.022 107.723 108.800 -0.092 0.000 2.314 101 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.292 101 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.292 101 G C 1.147 176.002 174.900 -0.075 0.000 1.059 101 G CA 0.722 45.755 45.100 -0.111 0.000 0.982 101 G HN 0.769 nan 8.290 nan 0.000 0.505 102 A N -0.761 122.017 122.820 -0.070 0.000 1.908 102 A HA 0.115 4.433 4.320 -0.003 0.000 0.218 102 A C 2.458 179.977 177.584 -0.108 0.000 1.181 102 A CA 2.114 54.087 52.037 -0.105 0.000 0.627 102 A CB -0.191 18.709 19.000 -0.168 0.000 0.818 102 A HN 0.828 nan 8.150 nan 0.000 0.445 103 L N 0.185 121.345 121.223 -0.104 0.000 2.027 103 L HA -0.119 4.219 4.340 -0.003 0.000 0.206 103 L C 2.991 179.831 176.870 -0.051 0.000 1.074 103 L CA 2.504 57.297 54.840 -0.079 0.000 0.745 103 L CB -1.273 40.749 42.059 -0.063 0.000 0.898 103 L HN 0.645 nan 8.230 nan 0.000 0.433 104 T N -3.364 111.162 114.554 -0.046 0.000 2.857 104 T HA -0.037 4.311 4.350 -0.003 0.000 0.266 104 T C 0.925 175.600 174.700 -0.042 0.000 1.048 104 T CA 0.572 62.649 62.100 -0.038 0.000 1.139 104 T CB -0.354 68.493 68.868 -0.036 0.000 0.874 104 T HN 0.187 nan 8.240 nan 0.000 0.455 105 N N 1.589 120.258 118.700 -0.052 0.000 2.699 105 N HA 0.330 5.068 4.740 -0.003 0.000 0.232 105 N C 0.518 176.000 175.510 -0.046 0.000 1.027 105 N CA -0.198 52.822 53.050 -0.050 0.000 0.920 105 N CB 1.729 40.179 38.487 -0.062 0.000 1.148 105 N HN 0.316 nan 8.380 nan 0.000 0.509 106 R N 1.837 122.315 120.500 -0.036 0.000 2.140 106 R HA 0.075 4.413 4.340 -0.003 0.000 0.213 106 R C -0.742 175.543 176.300 -0.025 0.000 1.059 106 R CA 0.460 56.542 56.100 -0.031 0.000 1.000 106 R CB -0.273 30.013 30.300 -0.023 0.000 0.910 106 R HN 0.259 nan 8.270 nan 0.000 0.455 107 P HA -0.164 nan 4.420 nan 0.000 0.216 107 P C 1.345 178.633 177.300 -0.020 0.000 1.150 107 P CA 0.890 63.979 63.100 -0.019 0.000 0.837 107 P CB 0.030 31.719 31.700 -0.018 0.000 0.786 108 V N -0.485 119.415 119.914 -0.025 0.000 2.490 108 V HA -0.183 3.935 4.120 -0.003 0.000 0.250 108 V C 2.122 178.203 176.094 -0.022 0.000 1.061 108 V CA 1.717 64.002 62.300 -0.023 0.000 1.064 108 V CB -0.777 31.028 31.823 -0.030 0.000 0.670 108 V HN -0.097 nan 8.190 nan 0.000 0.461 109 V N 1.446 121.344 119.914 -0.028 0.000 2.270 109 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 109 V C 2.555 178.636 176.094 -0.021 0.000 1.043 109 V CA 2.387 64.669 62.300 -0.029 0.000 1.014 109 V CB -0.869 30.932 31.823 -0.038 0.000 0.645 109 V HN 0.872 nan 8.190 nan 0.000 0.447 110 E N 1.314 121.503 120.200 -0.017 0.000 2.204 110 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 110 E C 2.079 178.673 176.600 -0.009 0.000 0.990 110 E CA 1.423 57.816 56.400 -0.012 0.000 0.821 110 E CB -0.394 29.301 29.700 -0.010 0.000 0.750 110 E HN 0.515 nan 8.360 nan 0.000 0.477 111 A N 1.865 124.679 122.820 -0.010 0.000 1.898 111 A HA -0.065 4.253 4.320 -0.003 0.000 0.216 111 A C 2.296 179.878 177.584 -0.004 0.000 1.181 111 A CA 1.086 53.119 52.037 -0.006 0.000 0.620 111 A CB -0.647 18.350 19.000 -0.006 0.000 0.819 111 A HN 0.249 nan 8.150 nan 0.000 0.442 112 L N -0.535 120.684 121.223 -0.006 0.000 2.083 112 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 112 L C 2.775 179.641 176.870 -0.007 0.000 1.083 112 L CA 1.696 56.533 54.840 -0.004 0.000 0.752 112 L CB -0.878 41.176 42.059 -0.008 0.000 0.899 112 L HN 0.355 nan 8.230 nan 0.000 0.433 113 T N -0.543 114.004 114.554 -0.011 0.000 2.708 113 T HA -0.214 4.134 4.350 -0.003 0.000 0.266 113 T C 1.857 176.554 174.700 -0.005 0.000 1.037 113 T CA 1.322 63.416 62.100 -0.011 0.000 1.146 113 T CB -0.154 68.708 68.868 -0.011 0.000 0.865 113 T HN 0.259 nan 8.240 nan 0.000 0.435 114 K N 0.623 121.021 120.400 -0.003 0.000 2.280 114 K HA 0.033 4.351 4.320 -0.003 0.000 0.202 114 K C 1.883 178.484 176.600 0.002 0.000 1.047 114 K CA 0.785 57.071 56.287 -0.001 0.000 0.942 114 K CB 0.015 32.515 32.500 -0.001 0.000 0.739 114 K HN 0.219 nan 8.250 nan 0.000 0.457 115 R N 0.557 121.059 120.500 0.003 0.000 2.515 115 R HA 0.142 4.480 4.340 -0.003 0.000 0.294 115 R C -0.352 175.953 176.300 0.009 0.000 1.021 115 R CA -0.014 56.090 56.100 0.007 0.000 1.081 115 R CB 0.255 30.561 30.300 0.009 0.000 1.263 115 R HN 0.057 nan 8.270 nan 0.000 0.557 116 K N 0.353 120.756 120.400 0.005 0.000 3.130 116 K HA -0.193 4.125 4.320 -0.003 0.000 0.282 116 K C -0.263 176.342 176.600 0.009 0.000 1.145 116 K CA 0.853 57.144 56.287 0.006 0.000 0.831 116 K CB -1.602 30.904 32.500 0.010 0.000 1.226 116 K HN 0.326 nan 8.250 nan 0.000 0.478 117 I N 1.674 122.248 120.570 0.006 0.000 2.395 117 I HA 0.039 4.207 4.170 -0.003 0.000 0.289 117 I C 0.755 176.865 176.117 -0.012 0.000 1.023 117 I CA -0.187 61.121 61.300 0.013 0.000 1.350 117 I CB 1.292 39.304 38.000 0.020 0.000 1.409 117 I HN -0.060 nan 8.210 nan 0.000 0.507 118 T N 6.393 120.942 114.554 -0.008 0.000 2.739 118 T HA 0.431 4.779 4.350 -0.003 0.000 0.298 118 T C 0.215 174.803 174.700 -0.186 0.000 0.929 118 T CA -0.467 61.574 62.100 -0.099 0.000 1.014 118 T CB 0.534 69.380 68.868 -0.036 0.000 0.914 118 T HN 0.677 nan 8.240 nan 0.000 0.509 119 A N 3.818 126.482 122.820 -0.260 0.000 2.301 119 A HA 0.682 5.000 4.320 -0.003 0.000 0.312 119 A C -1.086 176.270 177.584 -0.379 0.000 1.182 119 A CA -0.617 51.309 52.037 -0.186 0.000 0.826 119 A CB 0.401 19.350 19.000 -0.085 0.000 1.134 119 A HN 0.797 nan 8.150 nan 0.000 0.501 120 Y N 1.286 121.646 120.300 0.099 0.000 2.447 120 Y HA 0.496 5.044 4.550 -0.002 0.000 0.325 120 Y C 0.577 176.472 175.900 -0.008 0.000 0.976 120 Y CA -0.501 57.649 58.100 0.084 0.000 1.280 120 Y CB 1.637 40.214 38.460 0.195 0.000 1.104 120 Y HN 0.784 nan 8.280 nan 0.000 0.486 121 A N 4.722 127.588 122.820 0.076 0.000 2.343 121 A HA 0.304 4.622 4.320 -0.003 0.000 0.305 121 A C 0.960 178.518 177.584 -0.044 0.000 1.308 121 A CA -0.425 51.624 52.037 0.020 0.000 0.949 121 A CB 0.162 19.151 19.000 -0.018 0.000 1.148 121 A HN 0.811 nan 8.150 nan 0.000 0.545 122 M N 1.712 121.263 119.600 -0.082 0.000 2.394 122 M HA -0.089 4.389 4.480 -0.003 0.000 0.264 122 M C 2.068 178.244 176.300 -0.208 0.000 1.073 122 M CA 1.171 56.323 55.300 -0.245 0.000 1.111 122 M CB -0.831 31.573 32.600 -0.327 0.000 1.401 122 M HN 0.943 nan 8.290 nan 0.000 0.448 123 E N 1.205 121.335 120.200 -0.116 0.000 2.268 123 E HA -0.144 4.204 4.350 -0.003 0.000 0.195 123 E C 1.083 177.631 176.600 -0.087 0.000 0.995 123 E CA 0.888 57.203 56.400 -0.142 0.000 0.836 123 E CB -0.685 28.968 29.700 -0.079 0.000 0.763 123 E HN 0.504 nan 8.360 nan 0.000 0.491 124 L N 1.372 122.561 121.223 -0.058 0.000 2.888 124 L HA 0.291 4.629 4.340 -0.003 0.000 0.237 124 L C 0.587 177.447 176.870 -0.017 0.000 1.288 124 L CA -0.616 54.215 54.840 -0.015 0.000 1.110 124 L CB -0.377 41.701 42.059 0.033 0.000 1.441 124 L HN 0.018 nan 8.230 nan 0.000 0.474 125 M N 2.723 122.282 119.600 -0.069 0.000 2.200 125 M HA 0.317 4.795 4.480 -0.003 0.000 0.355 125 M C -2.100 174.198 176.300 -0.004 0.000 1.283 125 M CA -2.093 53.169 55.300 -0.063 0.000 1.124 125 M CB 0.344 32.871 32.600 -0.121 0.000 1.625 125 M HN -0.137 nan 8.290 nan 0.000 0.463 126 P HA 0.070 nan 4.420 nan 0.000 0.268 126 P C -1.119 176.207 177.300 0.043 0.000 1.204 126 P CA 0.142 63.273 63.100 0.051 0.000 0.768 126 P CB 0.238 31.975 31.700 0.062 0.000 0.842 127 R N 3.594 124.131 120.500 0.061 0.000 3.268 127 R HA 0.287 4.625 4.340 -0.003 0.000 0.217 127 R C 0.402 176.726 176.300 0.039 0.000 1.568 127 R CA -0.136 55.997 56.100 0.055 0.000 1.322 127 R CB -0.835 29.523 30.300 0.097 0.000 1.280 127 R HN 0.557 nan 8.270 nan 0.000 0.667 128 I N -2.859 117.728 120.570 0.028 0.000 2.569 128 I HA 0.299 4.467 4.170 -0.003 0.000 0.296 128 I C 1.193 177.318 176.117 0.013 0.000 1.028 128 I CA -0.754 60.559 61.300 0.021 0.000 1.082 128 I CB 2.220 40.236 38.000 0.027 0.000 1.264 128 I HN 0.000 nan 8.210 nan 0.000 0.429 129 S N 3.709 119.414 115.700 0.007 0.000 2.402 129 S HA -0.205 4.263 4.470 -0.003 0.000 0.233 129 S C 1.941 176.542 174.600 0.001 0.000 1.030 129 S CA 2.205 60.407 58.200 0.002 0.000 1.003 129 S CB -0.343 62.857 63.200 -0.001 0.000 0.813 129 S HN 0.883 nan 8.310 nan 0.000 0.477 130 R N 0.574 121.077 120.500 0.004 0.000 2.148 130 R HA 0.177 4.515 4.340 -0.003 0.000 0.227 130 R C 1.900 178.203 176.300 0.004 0.000 1.103 130 R CA 1.255 57.357 56.100 0.003 0.000 0.983 130 R CB -0.514 29.790 30.300 0.005 0.000 0.874 130 R HN 0.318 nan 8.270 nan 0.000 0.451 131 A N 0.946 123.772 122.820 0.010 0.000 2.278 131 A HA 0.058 4.376 4.320 -0.003 0.000 0.212 131 A C 1.652 179.228 177.584 -0.013 0.000 1.213 131 A CA -0.067 51.976 52.037 0.011 0.000 0.840 131 A CB -0.091 18.925 19.000 0.027 0.000 0.866 131 A HN 0.424 nan 8.150 nan 0.000 0.489 132 Q N 0.267 120.058 119.800 -0.015 0.000 2.135 132 Q HA -0.182 4.156 4.340 -0.003 0.000 0.204 132 Q C 2.349 178.326 176.000 -0.039 0.000 0.981 132 Q CA 1.881 57.668 55.803 -0.026 0.000 0.856 132 Q CB -0.236 28.492 28.738 -0.017 0.000 0.902 132 Q HN 0.865 nan 8.270 nan 0.000 0.425 133 S N 0.683 116.363 115.700 -0.033 0.000 2.419 133 S HA -0.148 4.320 4.470 -0.003 0.000 0.233 133 S C 1.750 176.311 174.600 -0.065 0.000 1.016 133 S CA 1.332 59.507 58.200 -0.041 0.000 0.974 133 S CB -0.264 62.919 63.200 -0.028 0.000 0.786 133 S HN 0.535 nan 8.310 nan 0.000 0.492 134 M N 0.119 119.680 119.600 -0.064 0.000 2.589 134 M HA 0.469 4.947 4.480 -0.003 0.000 0.344 134 M C -0.724 175.476 176.300 -0.168 0.000 1.168 134 M CA -0.393 54.849 55.300 -0.098 0.000 0.956 134 M CB 0.056 32.659 32.600 0.005 0.000 1.370 134 M HN -0.058 nan 8.290 nan 0.000 0.518 135 D N 2.473 122.783 120.400 -0.150 0.000 2.412 135 D HA 0.279 4.917 4.640 -0.003 0.000 0.224 135 D C 1.144 177.323 176.300 -0.203 0.000 1.093 135 D CA -0.474 53.429 54.000 -0.162 0.000 0.850 135 D CB 0.875 41.618 40.800 -0.095 0.000 1.046 135 D HN 0.539 nan 8.370 nan 0.000 0.507 136 I N 1.141 121.536 120.570 -0.292 0.000 2.676 136 I HA -0.096 4.072 4.170 -0.003 0.000 0.259 136 I C 1.457 177.476 176.117 -0.163 0.000 1.194 136 I CA 0.531 61.644 61.300 -0.311 0.000 1.473 136 I CB -0.143 37.560 38.000 -0.494 0.000 1.096 136 I HN 0.302 nan 8.210 nan 0.000 0.443 137 L N 0.636 121.766 121.223 -0.155 0.000 2.027 137 L HA -0.115 4.223 4.340 -0.003 0.000 0.206 137 L C 2.763 179.602 176.870 -0.052 0.000 1.074 137 L CA 1.379 56.158 54.840 -0.102 0.000 0.745 137 L CB -0.640 41.363 42.059 -0.093 0.000 0.898 137 L HN 0.246 nan 8.230 nan 0.000 0.433 138 S N -0.288 115.381 115.700 -0.052 0.000 2.355 138 S HA -0.162 4.306 4.470 -0.003 0.000 0.222 138 S C 2.225 176.815 174.600 -0.018 0.000 1.031 138 S CA 1.451 59.636 58.200 -0.026 0.000 0.993 138 S CB -0.215 62.968 63.200 -0.027 0.000 0.859 138 S HN 0.607 nan 8.310 nan 0.000 0.453 139 S N 1.587 117.267 115.700 -0.034 0.000 2.368 139 S HA -0.146 4.322 4.470 -0.003 0.000 0.225 139 S C 1.822 176.431 174.600 0.015 0.000 1.030 139 S CA 0.887 59.076 58.200 -0.017 0.000 0.999 139 S CB -0.422 62.757 63.200 -0.036 0.000 0.844 139 S HN 0.338 nan 8.310 nan 0.000 0.459 140 Q N 1.542 121.359 119.800 0.028 0.000 2.123 140 Q HA 0.057 4.395 4.340 -0.003 0.000 0.196 140 Q C 2.757 178.783 176.000 0.044 0.000 0.958 140 Q CA 1.614 57.449 55.803 0.054 0.000 0.841 140 Q CB -0.881 27.907 28.738 0.083 0.000 0.915 140 Q HN 0.835 nan 8.270 nan 0.000 0.455 141 S N 0.878 116.596 115.700 0.031 0.000 2.423 141 S HA -0.142 4.326 4.470 -0.003 0.000 0.231 141 S C 1.740 176.370 174.600 0.050 0.000 1.014 141 S CA 1.237 59.460 58.200 0.039 0.000 0.965 141 S CB -0.284 62.934 63.200 0.029 0.000 0.785 141 S HN 0.329 nan 8.310 nan 0.000 0.495 142 N N 1.945 120.671 118.700 0.042 0.000 2.084 142 N HA -0.012 4.726 4.740 -0.003 0.000 0.190 142 N C 1.633 177.189 175.510 0.077 0.000 1.030 142 N CA 1.792 54.873 53.050 0.051 0.000 0.849 142 N CB -0.611 37.893 38.487 0.028 0.000 1.012 142 N HN 0.488 nan 8.380 nan 0.000 0.423 143 L N -0.429 120.835 121.223 0.068 0.000 2.201 143 L HA -0.002 4.336 4.340 -0.003 0.000 0.212 143 L C 2.370 179.329 176.870 0.147 0.000 1.105 143 L CA 0.954 55.854 54.840 0.100 0.000 0.775 143 L CB -0.548 41.545 42.059 0.057 0.000 0.913 143 L HN 0.254 nan 8.230 nan 0.000 0.440 144 A N 0.374 123.254 122.820 0.099 0.000 1.969 144 A HA -0.065 4.253 4.320 -0.003 0.000 0.218 144 A C 2.404 180.039 177.584 0.085 0.000 1.169 144 A CA 1.509 53.596 52.037 0.083 0.000 0.635 144 A CB -0.998 18.040 19.000 0.063 0.000 0.810 144 A HN 0.417 nan 8.150 nan 0.000 0.445 145 G N -1.322 107.536 108.800 0.097 0.000 2.404 145 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.215 145 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.215 145 G C 1.530 176.493 174.900 0.105 0.000 1.174 145 G CA 1.236 46.393 45.100 0.094 0.000 0.780 145 G HN 0.612 nan 8.290 nan 0.000 0.537 146 Y N 1.678 121.994 120.300 0.026 0.000 2.097 146 Y HA -0.204 4.345 4.550 -0.003 0.000 0.282 146 Y C 2.883 178.789 175.900 0.010 0.000 1.152 146 Y CA 2.460 60.570 58.100 0.017 0.000 1.136 146 Y CB -0.273 38.191 38.460 0.007 0.000 0.975 146 Y HN 0.155 nan 8.280 nan 0.000 0.498 147 R N 1.062 121.522 120.500 -0.066 0.000 2.120 147 R HA -0.075 4.263 4.340 -0.003 0.000 0.234 147 R C 2.290 178.502 176.300 -0.146 0.000 1.123 147 R CA 1.378 57.377 56.100 -0.168 0.000 0.975 147 R CB -1.078 29.237 30.300 0.026 0.000 0.866 147 R HN 0.497 nan 8.270 nan 0.000 0.446 148 A N -0.320 122.466 122.820 -0.056 0.000 1.917 148 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 148 A C 2.250 179.818 177.584 -0.027 0.000 1.182 148 A CA 1.957 53.989 52.037 -0.008 0.000 0.633 148 A CB -0.706 18.314 19.000 0.033 0.000 0.819 148 A HN 0.193 nan 8.150 nan 0.000 0.448 149 V N 0.386 120.247 119.914 -0.089 0.000 2.453 149 V HA -0.188 3.930 4.120 -0.003 0.000 0.247 149 V C 2.401 178.371 176.094 -0.207 0.000 1.048 149 V CA 1.467 63.716 62.300 -0.084 0.000 1.049 149 V CB -0.608 31.165 31.823 -0.083 0.000 0.672 149 V HN 0.503 nan 8.190 nan 0.000 0.457 150 I N 0.371 120.747 120.570 -0.324 0.000 2.179 150 I HA -0.178 3.990 4.170 -0.003 0.000 0.242 150 I C 2.303 178.357 176.117 -0.106 0.000 1.088 150 I CA 1.565 62.693 61.300 -0.286 0.000 1.357 150 I CB -1.334 36.437 38.000 -0.381 0.000 1.051 150 I HN 0.322 nan 8.210 nan 0.000 0.409 151 D N 1.056 121.413 120.400 -0.071 0.000 2.123 151 D HA -0.136 4.502 4.640 -0.003 0.000 0.196 151 D C 2.277 178.659 176.300 0.137 0.000 0.992 151 D CA 1.619 55.648 54.000 0.049 0.000 0.833 151 D CB -0.512 40.334 40.800 0.077 0.000 0.954 151 D HN 0.377 nan 8.370 nan 0.000 0.455 152 G N 0.788 109.647 108.800 0.098 0.000 2.433 152 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.216 152 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.216 152 G C 1.749 176.787 174.900 0.230 0.000 1.186 152 G CA 1.436 46.626 45.100 0.152 0.000 0.779 152 G HN 0.399 nan 8.290 nan 0.000 0.543 153 A N -0.142 122.747 122.820 0.116 0.000 1.948 153 A HA -0.122 4.196 4.320 -0.003 0.000 0.220 153 A C 2.250 179.940 177.584 0.177 0.000 1.177 153 A CA 1.865 53.943 52.037 0.068 0.000 0.636 153 A CB -0.704 18.060 19.000 -0.394 0.000 0.815 153 A HN 0.510 nan 8.150 nan 0.000 0.449 154 Y N 0.365 120.685 120.300 0.034 0.000 2.293 154 Y HA -0.100 4.448 4.550 -0.003 0.000 0.291 154 Y C 2.062 178.018 175.900 0.094 0.000 1.137 154 Y CA 1.872 59.999 58.100 0.045 0.000 1.202 154 Y CB 0.173 38.642 38.460 0.015 0.000 0.990 154 Y HN 0.310 nan 8.280 nan 0.000 0.537 155 E N -0.616 119.720 120.200 0.228 0.000 2.442 155 E HA -0.045 4.303 4.350 -0.003 0.000 0.195 155 E C -0.345 176.374 176.600 0.198 0.000 1.030 155 E CA 0.076 56.576 56.400 0.165 0.000 0.869 155 E CB -0.217 29.603 29.700 0.201 0.000 0.857 155 E HN 0.201 nan 8.360 nan 0.000 0.505 156 F N 1.238 121.220 119.950 0.054 0.000 2.396 156 F HA 0.357 4.882 4.527 -0.003 0.000 0.343 156 F C 0.997 176.810 175.800 0.022 0.000 1.104 156 F CA -1.256 56.784 58.000 0.066 0.000 1.161 156 F CB 1.195 40.293 39.000 0.163 0.000 1.146 156 F HN -0.165 nan 8.300 nan 0.000 0.522 157 A N 6.779 129.455 122.820 -0.240 0.000 2.302 157 A HA 0.292 4.610 4.320 -0.003 0.000 0.219 157 A C 0.774 178.055 177.584 -0.506 0.000 1.243 157 A CA -0.019 51.835 52.037 -0.305 0.000 0.856 157 A CB -0.357 18.537 19.000 -0.177 0.000 0.893 157 A HN 0.728 nan 8.150 nan 0.000 0.491 158 R N -1.634 118.271 120.500 -0.993 0.000 2.912 158 R HA 0.704 5.042 4.340 -0.003 0.000 0.262 158 R C -0.367 175.736 176.300 -0.328 0.000 1.057 158 R CA -0.440 55.227 56.100 -0.721 0.000 0.981 158 R CB 1.598 31.361 30.300 -0.894 0.000 1.201 158 R HN 0.205 nan 8.270 nan 0.000 0.484 159 A N 0.569 123.349 122.820 -0.067 0.000 2.302 159 A HA 0.348 4.666 4.320 -0.003 0.000 0.285 159 A C 0.065 177.848 177.584 0.333 0.000 1.105 159 A CA -0.316 51.807 52.037 0.142 0.000 0.816 159 A CB 0.166 19.214 19.000 0.080 0.000 1.067 159 A HN 0.652 nan 8.150 nan 0.000 0.489 160 F N 1.191 121.220 119.950 0.132 0.000 2.098 160 F HA 0.074 4.599 4.527 -0.004 0.000 0.294 160 F C -1.121 174.732 175.800 0.089 0.000 1.107 160 F CA 0.674 58.757 58.000 0.138 0.000 1.234 160 F CB -0.786 38.277 39.000 0.106 0.000 1.002 160 F HN 0.314 nan 8.300 nan 0.000 0.472 161 P HA 0.060 nan 4.420 nan 0.000 0.277 161 P C -0.329 177.024 177.300 0.088 0.000 1.240 161 P CA -0.380 62.804 63.100 0.140 0.000 0.798 161 P CB 0.785 32.557 31.700 0.120 0.000 0.979 162 M N 3.009 122.646 119.600 0.061 0.000 2.238 162 M HA 0.233 4.711 4.480 -0.003 0.000 0.350 162 M C -0.752 175.571 176.300 0.038 0.000 1.321 162 M CA 0.843 56.168 55.300 0.041 0.000 1.097 162 M CB -0.276 32.342 32.600 0.030 0.000 1.713 162 M HN 0.258 nan 8.290 nan 0.000 0.455 163 M N 5.826 125.444 119.600 0.030 0.000 2.149 163 M HA 0.338 4.816 4.480 -0.003 0.000 0.273 163 M C -1.360 174.950 176.300 0.017 0.000 0.972 163 M CA -0.556 54.759 55.300 0.024 0.000 0.984 163 M CB 2.065 34.680 32.600 0.025 0.000 1.699 163 M HN 0.641 nan 8.290 nan 0.000 0.462 164 M N 2.974 122.583 119.600 0.015 0.000 2.184 164 M HA 0.305 4.783 4.480 -0.003 0.000 0.351 164 M C 0.378 176.684 176.300 0.009 0.000 1.395 164 M CA 0.424 55.731 55.300 0.011 0.000 1.117 164 M CB 0.693 33.299 32.600 0.010 0.000 1.708 164 M HN 0.697 nan 8.290 nan 0.000 0.468 165 T N 0.240 114.798 114.554 0.007 0.000 2.887 165 T HA 0.786 5.134 4.350 -0.003 0.000 0.292 165 T C 0.820 175.522 174.700 0.003 0.000 1.087 165 T CA -0.497 61.606 62.100 0.005 0.000 1.009 165 T CB 1.415 70.286 68.868 0.004 0.000 1.203 165 T HN 0.542 nan 8.240 nan 0.000 0.518 166 A N 0.737 123.559 122.820 0.003 0.000 1.972 166 A HA 0.298 4.616 4.320 -0.003 0.000 0.219 166 A C 2.362 179.946 177.584 0.000 0.000 1.169 166 A CA 1.732 53.770 52.037 0.002 0.000 0.635 166 A CB -1.327 17.674 19.000 0.001 0.000 0.810 166 A HN 1.395 nan 8.150 nan 0.000 0.446 167 A N -1.568 121.252 122.820 -0.001 0.000 2.238 167 A HA 0.477 4.795 4.320 -0.003 0.000 0.208 167 A C 1.231 178.813 177.584 -0.002 0.000 1.177 167 A CA 1.235 53.271 52.037 -0.002 0.000 0.804 167 A CB -0.878 18.119 19.000 -0.004 0.000 0.823 167 A HN 2.029 nan 8.150 nan 0.000 0.482 168 G N -2.309 106.490 108.800 -0.001 0.000 2.381 168 G HA2 0.164 4.122 3.960 -0.003 0.000 0.672 168 G HA3 0.164 4.122 3.960 -0.003 0.000 0.672 168 G C -0.518 174.383 174.900 0.001 0.000 1.324 168 G CA -0.466 44.633 45.100 -0.000 0.000 0.975 168 G HN 0.403 nan 8.290 nan 0.000 0.593 169 T N 0.426 114.982 114.554 0.002 0.000 2.780 169 T HA 0.479 4.827 4.350 -0.003 0.000 0.294 169 T C 0.728 175.431 174.700 0.004 0.000 0.949 169 T CA 0.417 62.520 62.100 0.005 0.000 1.074 169 T CB 1.340 70.212 68.868 0.006 0.000 0.910 169 T HN 1.778 nan 8.240 nan 0.000 0.501 170 V N 6.603 126.521 119.914 0.007 0.000 2.408 170 V HA 0.469 4.587 4.120 -0.003 0.000 0.267 170 V C -2.304 173.799 176.094 0.015 0.000 1.047 170 V CA -2.110 60.194 62.300 0.007 0.000 0.937 170 V CB 0.620 32.447 31.823 0.006 0.000 0.999 170 V HN 0.612 nan 8.190 nan 0.000 0.472 171 P HA 0.404 nan 4.420 nan 0.000 0.276 171 P C -2.845 174.471 177.300 0.026 0.000 1.252 171 P CA -1.858 61.252 63.100 0.017 0.000 0.802 171 P CB 0.267 31.975 31.700 0.013 0.000 1.035 172 P HA 0.138 nan 4.420 nan 0.000 0.275 172 P C -0.395 176.896 177.300 -0.015 0.000 1.228 172 P CA -0.135 62.973 63.100 0.013 0.000 0.786 172 P CB 0.325 32.026 31.700 0.003 0.000 0.927 173 A N 4.122 126.904 122.820 -0.062 0.000 2.462 173 A HA 0.191 4.509 4.320 -0.003 0.000 0.243 173 A C 0.431 177.873 177.584 -0.237 0.000 1.076 173 A CA -0.222 51.712 52.037 -0.173 0.000 0.773 173 A CB -0.166 18.540 19.000 -0.490 0.000 1.010 173 A HN 0.460 nan 8.150 nan 0.000 0.493 174 R N 1.393 121.769 120.500 -0.206 0.000 2.255 174 R HA 0.488 4.826 4.340 -0.003 0.000 0.326 174 R C -1.223 174.940 176.300 -0.229 0.000 0.986 174 R CA -0.468 55.527 56.100 -0.175 0.000 0.847 174 R CB 1.500 31.736 30.300 -0.106 0.000 1.111 174 R HN 0.472 nan 8.270 nan 0.000 0.452 175 V N 4.999 124.795 119.914 -0.196 0.000 2.581 175 V HA 0.433 4.551 4.120 -0.003 0.000 0.303 175 V C -0.205 175.831 176.094 -0.097 0.000 1.041 175 V CA -0.843 61.362 62.300 -0.157 0.000 0.907 175 V CB 2.030 33.780 31.823 -0.121 0.000 0.994 175 V HN 0.603 nan 8.190 nan 0.000 0.442 176 L N 4.868 126.053 121.223 -0.063 0.000 2.349 176 L HA 0.715 5.053 4.340 -0.003 0.000 0.278 176 L C -0.832 176.026 176.870 -0.021 0.000 0.996 176 L CA -0.683 54.101 54.840 -0.093 0.000 0.825 176 L CB 1.913 43.912 42.059 -0.099 0.000 1.243 176 L HN 0.574 nan 8.230 nan 0.000 0.412 177 V N 4.462 124.325 119.914 -0.085 0.000 2.357 177 V HA 0.486 4.604 4.120 -0.003 0.000 0.284 177 V C -1.038 175.027 176.094 -0.047 0.000 1.018 177 V CA -0.221 62.095 62.300 0.026 0.000 0.841 177 V CB 1.232 33.083 31.823 0.046 0.000 0.991 177 V HN 0.530 nan 8.190 nan 0.000 0.437 178 F N 5.406 125.352 119.950 -0.007 0.000 2.404 178 F HA 0.771 5.296 4.527 -0.003 0.000 0.358 178 F C 1.052 176.868 175.800 0.026 0.000 1.120 178 F CA 0.384 58.383 58.000 -0.002 0.000 1.144 178 F CB 1.159 40.157 39.000 -0.004 0.000 1.133 178 F HN 1.056 nan 8.300 nan 0.000 0.495 179 G N 2.410 111.309 108.800 0.165 0.000 3.439 179 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.684 179 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.684 179 G C -1.134 173.836 174.900 0.117 0.000 1.005 179 G CA -1.017 44.169 45.100 0.142 0.000 0.837 179 G HN 0.636 nan 8.290 nan 0.000 0.470 180 V N 4.047 124.032 119.914 0.118 0.000 2.205 180 V HA 0.646 4.764 4.120 -0.003 0.000 0.263 180 V C 1.368 177.516 176.094 0.090 0.000 1.138 180 V CA 0.477 62.841 62.300 0.107 0.000 1.059 180 V CB 0.226 32.131 31.823 0.137 0.000 1.232 180 V HN 1.239 nan 8.190 nan 0.000 0.469 181 G N 1.073 109.921 108.800 0.080 0.000 2.829 181 G HA2 0.353 4.311 3.960 -0.003 0.000 0.173 181 G HA3 0.353 4.311 3.960 -0.003 0.000 0.173 181 G C 1.090 176.024 174.900 0.057 0.000 1.476 181 G CA 0.134 45.273 45.100 0.066 0.000 1.072 181 G HN 0.152 nan 8.290 nan 0.000 0.577 182 V N 1.053 120.996 119.914 0.049 0.000 2.358 182 V HA -0.083 4.035 4.120 -0.003 0.000 0.246 182 V C 3.274 179.399 176.094 0.052 0.000 1.047 182 V CA 2.419 64.745 62.300 0.043 0.000 1.035 182 V CB -0.912 30.930 31.823 0.031 0.000 0.658 182 V HN 0.703 nan 8.190 nan 0.000 0.452 183 A N 0.581 123.435 122.820 0.057 0.000 1.873 183 A HA -0.033 4.285 4.320 -0.003 0.000 0.215 183 A C 2.418 180.046 177.584 0.074 0.000 1.186 183 A CA 1.794 53.871 52.037 0.067 0.000 0.616 183 A CB -1.225 17.814 19.000 0.064 0.000 0.823 183 A HN 0.511 nan 8.150 nan 0.000 0.442 184 G N -0.215 108.630 108.800 0.075 0.000 2.422 184 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.218 184 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.218 184 G C 1.547 176.492 174.900 0.076 0.000 1.146 184 G CA 1.027 46.175 45.100 0.080 0.000 0.769 184 G HN 0.422 nan 8.290 nan 0.000 0.547 185 L N -0.373 120.892 121.223 0.070 0.000 2.056 185 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 185 L C 2.910 179.822 176.870 0.069 0.000 1.078 185 L CA 1.274 56.153 54.840 0.065 0.000 0.749 185 L CB -0.268 41.823 42.059 0.053 0.000 0.901 185 L HN 0.221 nan 8.230 nan 0.000 0.433 186 Q N 0.098 119.944 119.800 0.075 0.000 2.172 186 Q HA -0.093 4.245 4.340 -0.003 0.000 0.200 186 Q C 2.137 178.202 176.000 0.107 0.000 0.964 186 Q CA 1.621 57.480 55.803 0.094 0.000 0.855 186 Q CB -0.154 28.647 28.738 0.105 0.000 0.918 186 Q HN 0.425 nan 8.270 nan 0.000 0.444 187 A N -0.079 122.797 122.820 0.093 0.000 1.969 187 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 187 A C 2.035 179.672 177.584 0.088 0.000 1.169 187 A CA 1.265 53.353 52.037 0.086 0.000 0.635 187 A CB -0.578 18.470 19.000 0.079 0.000 0.810 187 A HN 0.451 nan 8.150 nan 0.000 0.445 188 I N -0.369 120.249 120.570 0.080 0.000 2.163 188 I HA -0.241 3.927 4.170 -0.003 0.000 0.240 188 I C 2.996 179.161 176.117 0.081 0.000 1.081 188 I CA 1.040 62.384 61.300 0.073 0.000 1.353 188 I CB -0.363 37.675 38.000 0.063 0.000 1.054 188 I HN 0.333 nan 8.210 nan 0.000 0.407 189 A N 0.381 123.250 122.820 0.082 0.000 1.883 189 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 189 A C 2.386 180.031 177.584 0.102 0.000 1.186 189 A CA 2.610 54.697 52.037 0.083 0.000 0.624 189 A CB -1.175 17.871 19.000 0.077 0.000 0.822 189 A HN 0.414 nan 8.150 nan 0.000 0.444 190 T N 0.104 114.730 114.554 0.121 0.000 2.857 190 T HA 0.088 4.436 4.350 -0.003 0.000 0.266 190 T C 2.200 176.972 174.700 0.119 0.000 1.048 190 T CA 1.339 63.517 62.100 0.129 0.000 1.139 190 T CB -0.380 68.570 68.868 0.136 0.000 0.874 190 T HN 0.582 nan 8.240 nan 0.000 0.455 191 A N 1.917 124.828 122.820 0.152 0.000 1.898 191 A HA -0.073 4.245 4.320 -0.003 0.000 0.216 191 A C 2.303 180.016 177.584 0.215 0.000 1.181 191 A CA 1.169 53.361 52.037 0.259 0.000 0.620 191 A CB -0.319 18.812 19.000 0.220 0.000 0.819 191 A HN 0.317 nan 8.150 nan 0.000 0.442 192 K N -0.554 119.925 120.400 0.133 0.000 2.097 192 K HA -0.079 4.239 4.320 -0.003 0.000 0.205 192 K C 2.227 178.889 176.600 0.105 0.000 1.050 192 K CA 1.019 57.367 56.287 0.103 0.000 0.938 192 K CB -0.215 32.329 32.500 0.073 0.000 0.718 192 K HN 0.395 nan 8.250 nan 0.000 0.442 193 R N 0.759 121.322 120.500 0.104 0.000 2.103 193 R HA -0.087 4.251 4.340 -0.003 0.000 0.242 193 R C 2.121 178.481 176.300 0.101 0.000 1.142 193 R CA 1.164 57.319 56.100 0.092 0.000 0.960 193 R CB -0.275 30.079 30.300 0.091 0.000 0.858 193 R HN 0.147 nan 8.270 nan 0.000 0.439 194 L N -0.502 120.802 121.223 0.136 0.000 2.599 194 L HA 0.085 4.423 4.340 -0.003 0.000 0.230 194 L C 1.028 178.036 176.870 0.228 0.000 1.141 194 L CA 0.501 55.439 54.840 0.163 0.000 0.877 194 L CB 0.290 42.421 42.059 0.120 0.000 1.009 194 L HN 0.555 nan 8.230 nan 0.000 0.447 195 G N -0.401 108.506 108.800 0.177 0.000 2.141 195 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.231 195 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.231 195 G C 0.342 175.305 174.900 0.106 0.000 0.984 195 G CA -0.040 45.137 45.100 0.130 0.000 0.660 195 G HN 0.475 nan 8.290 nan 0.000 0.525 196 A N -0.292 122.599 122.820 0.118 0.000 2.351 196 A HA 0.717 5.035 4.320 -0.003 0.000 0.257 196 A C 0.671 178.246 177.584 -0.015 0.000 1.087 196 A CA 0.190 52.215 52.037 -0.021 0.000 0.798 196 A CB 0.980 19.889 19.000 -0.151 0.000 1.033 196 A HN 1.173 nan 8.150 nan 0.000 0.488 197 V N 2.390 122.273 119.914 -0.051 0.000 2.488 197 V HA 0.300 4.418 4.120 -0.003 0.000 0.277 197 V C -0.082 175.980 176.094 -0.053 0.000 1.046 197 V CA -0.170 62.107 62.300 -0.037 0.000 0.986 197 V CB 0.913 32.713 31.823 -0.039 0.000 0.989 197 V HN 0.541 nan 8.190 nan 0.000 0.475 198 V N 6.711 126.607 119.914 -0.030 0.000 2.409 198 V HA 0.487 4.605 4.120 -0.003 0.000 0.291 198 V C 0.019 176.089 176.094 -0.041 0.000 1.020 198 V CA -0.523 61.757 62.300 -0.032 0.000 0.848 198 V CB 1.485 33.310 31.823 0.003 0.000 0.990 198 V HN 0.781 nan 8.190 nan 0.000 0.430 199 M N 3.687 123.241 119.600 -0.077 0.000 2.528 199 M HA 0.886 5.364 4.480 -0.003 0.000 0.318 199 M C -0.030 176.180 176.300 -0.150 0.000 1.195 199 M CA -0.105 55.127 55.300 -0.115 0.000 1.000 199 M CB 1.855 34.361 32.600 -0.157 0.000 1.615 199 M HN 0.846 nan 8.290 nan 0.000 0.469 200 A N 0.296 122.993 122.820 -0.205 0.000 2.612 200 A HA 0.818 5.136 4.320 -0.003 0.000 0.293 200 A C -1.079 176.216 177.584 -0.482 0.000 1.075 200 A CA -0.586 51.301 52.037 -0.249 0.000 0.680 200 A CB 1.674 20.642 19.000 -0.054 0.000 1.279 200 A HN 0.657 nan 8.150 nan 0.000 0.411 201 T N -0.149 114.126 114.554 -0.465 0.000 2.868 201 T HA 0.677 5.025 4.350 -0.003 0.000 0.306 201 T C -2.184 172.435 174.700 -0.135 0.000 1.224 201 T CA -0.267 61.483 62.100 -0.583 0.000 1.012 201 T CB 1.818 70.356 68.868 -0.550 0.000 1.221 201 T HN 0.882 nan 8.240 nan 0.000 0.499 202 D N 0.237 120.669 120.400 0.054 0.000 2.653 202 D HA 0.225 4.863 4.640 -0.003 0.000 0.258 202 D C 1.181 177.648 176.300 0.278 0.000 1.252 202 D CA -0.167 53.963 54.000 0.217 0.000 0.777 202 D CB 1.948 42.912 40.800 0.273 0.000 1.339 202 D HN 0.436 nan 8.370 nan 0.000 0.422 203 V N -0.024 120.006 119.914 0.194 0.000 2.788 203 V HA 0.283 4.401 4.120 -0.003 0.000 0.251 203 V C 0.983 177.119 176.094 0.071 0.000 1.068 203 V CA 0.617 62.977 62.300 0.100 0.000 1.090 203 V CB -0.361 31.421 31.823 -0.069 0.000 0.710 203 V HN 0.283 nan 8.190 nan 0.000 0.467 204 R N 0.383 120.932 120.500 0.082 0.000 2.490 204 R HA 0.583 4.921 4.340 -0.003 0.000 0.280 204 R C 1.358 177.671 176.300 0.022 0.000 1.077 204 R CA 0.357 56.477 56.100 0.033 0.000 1.065 204 R CB 1.252 31.565 30.300 0.022 0.000 1.003 204 R HN 0.402 nan 8.270 nan 0.000 0.470 205 A N 2.560 125.365 122.820 -0.025 0.000 1.930 205 A HA -0.060 4.258 4.320 -0.003 0.000 0.215 205 A C 2.026 179.526 177.584 -0.140 0.000 1.176 205 A CA 1.403 53.395 52.037 -0.075 0.000 0.632 205 A CB -0.345 18.624 19.000 -0.053 0.000 0.819 205 A HN 0.805 nan 8.150 nan 0.000 0.445 206 A N -1.409 121.353 122.820 -0.096 0.000 2.067 206 A HA -0.052 4.266 4.320 -0.003 0.000 0.219 206 A C 2.155 179.669 177.584 -0.118 0.000 1.158 206 A CA 2.001 53.979 52.037 -0.097 0.000 0.661 206 A CB -0.968 17.996 19.000 -0.061 0.000 0.801 206 A HN 0.390 nan 8.150 nan 0.000 0.452 207 T N -1.080 113.401 114.554 -0.120 0.000 3.085 207 T HA -0.028 4.320 4.350 -0.003 0.000 0.263 207 T C 1.808 176.365 174.700 -0.238 0.000 1.127 207 T CA 1.385 63.427 62.100 -0.097 0.000 1.103 207 T CB -0.325 68.555 68.868 0.021 0.000 0.921 207 T HN 0.634 nan 8.240 nan 0.000 0.510 208 K N 0.528 120.591 120.400 -0.562 0.000 2.057 208 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 208 K C 1.967 178.363 176.600 -0.339 0.000 1.049 208 K CA 1.640 57.399 56.287 -0.880 0.000 0.931 208 K CB 0.026 31.889 32.500 -1.061 0.000 0.714 208 K HN 0.240 nan 8.250 nan 0.000 0.440 209 E N 0.658 120.724 120.200 -0.223 0.000 2.110 209 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 209 E C 2.079 178.639 176.600 -0.067 0.000 0.988 209 E CA 1.384 57.715 56.400 -0.114 0.000 0.804 209 E CB 0.049 29.696 29.700 -0.089 0.000 0.745 209 E HN 0.381 nan 8.360 nan 0.000 0.458 210 Q N -0.122 119.641 119.800 -0.063 0.000 2.079 210 Q HA -0.112 4.226 4.340 -0.003 0.000 0.200 210 Q C 2.257 178.263 176.000 0.010 0.000 0.974 210 Q CA 1.301 57.093 55.803 -0.019 0.000 0.840 210 Q CB -0.043 28.690 28.738 -0.008 0.000 0.898 210 Q HN 0.178 nan 8.270 nan 0.000 0.430 211 V N 1.397 121.326 119.914 0.025 0.000 2.343 211 V HA -0.257 3.861 4.120 -0.003 0.000 0.247 211 V C 1.854 177.982 176.094 0.057 0.000 1.051 211 V CA 1.986 64.334 62.300 0.080 0.000 1.036 211 V CB -0.421 31.526 31.823 0.205 0.000 0.654 211 V HN 0.360 nan 8.190 nan 0.000 0.451 212 E N 0.471 120.689 120.200 0.031 0.000 2.152 212 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 212 E C 2.324 178.932 176.600 0.014 0.000 0.983 212 E CA 1.334 57.748 56.400 0.023 0.000 0.818 212 E CB -0.200 29.503 29.700 0.004 0.000 0.758 212 E HN 0.754 nan 8.360 nan 0.000 0.467 213 S N 0.854 116.558 115.700 0.007 0.000 2.402 213 S HA -0.088 4.380 4.470 -0.003 0.000 0.229 213 S C 1.867 176.478 174.600 0.018 0.000 1.021 213 S CA 0.686 58.891 58.200 0.008 0.000 0.974 213 S CB -0.270 62.931 63.200 0.002 0.000 0.800 213 S HN 0.184 nan 8.310 nan 0.000 0.484 214 L N 1.026 122.265 121.223 0.026 0.000 2.591 214 L HA 0.329 4.667 4.340 -0.003 0.000 0.228 214 L C 1.879 178.771 176.870 0.035 0.000 1.133 214 L CA 0.352 55.212 54.840 0.033 0.000 0.880 214 L CB -0.575 41.509 42.059 0.042 0.000 1.033 214 L HN 0.614 nan 8.230 nan 0.000 0.450 215 G N -0.220 108.599 108.800 0.032 0.000 2.176 215 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.253 215 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.253 215 G C 0.566 175.485 174.900 0.032 0.000 0.979 215 G CA -0.132 44.986 45.100 0.030 0.000 0.641 215 G HN 0.512 nan 8.290 nan 0.000 0.530 216 G N -0.465 108.359 108.800 0.040 0.000 2.537 216 G HA2 0.551 4.509 3.960 -0.003 0.000 0.273 216 G HA3 0.551 4.509 3.960 -0.003 0.000 0.273 216 G C -0.186 174.744 174.900 0.051 0.000 1.189 216 G CA -0.392 44.733 45.100 0.040 0.000 0.881 216 G HN 0.381 nan 8.290 nan 0.000 0.535 217 K N -0.021 120.403 120.400 0.039 0.000 2.274 217 K HA 0.324 4.642 4.320 -0.003 0.000 0.262 217 K C -1.137 175.506 176.600 0.072 0.000 0.961 217 K CA -0.491 55.829 56.287 0.054 0.000 0.833 217 K CB 1.907 34.417 32.500 0.017 0.000 1.102 217 K HN 0.363 nan 8.250 nan 0.000 0.436 218 F N 3.409 123.338 119.950 -0.035 0.000 2.389 218 F HA 0.351 4.877 4.527 -0.001 0.000 0.337 218 F C -0.071 175.700 175.800 -0.048 0.000 1.112 218 F CA -0.557 57.418 58.000 -0.040 0.000 1.192 218 F CB 0.597 39.583 39.000 -0.024 0.000 1.185 218 F HN 0.369 nan 8.300 nan 0.000 0.552 219 I N 5.128 125.258 120.570 -0.733 0.000 2.307 219 I HA 0.163 4.331 4.170 -0.003 0.000 0.287 219 I C -0.217 175.612 176.117 -0.479 0.000 1.054 219 I CA -0.307 60.704 61.300 -0.481 0.000 1.218 219 I CB 0.645 38.377 38.000 -0.446 0.000 1.398 219 I HN 0.531 nan 8.210 nan 0.000 0.475 220 T N 4.853 119.392 114.554 -0.024 0.000 2.913 220 T HA 0.182 4.530 4.350 -0.003 0.000 0.297 220 T C 0.652 175.373 174.700 0.035 0.000 1.029 220 T CA -0.339 61.856 62.100 0.159 0.000 1.104 220 T CB 2.608 71.597 68.868 0.203 0.000 0.964 220 T HN 0.473 nan 8.240 nan 0.000 0.532 221 V N 0.026 119.991 119.914 0.086 0.000 3.442 221 V HA 0.351 4.469 4.120 -0.003 0.000 0.205 221 V C -0.577 175.566 176.094 0.081 0.000 1.320 221 V CA 0.140 62.449 62.300 0.014 0.000 1.306 221 V CB 0.968 32.723 31.823 -0.113 0.000 1.267 221 V HN 0.816 nan 8.190 nan 0.000 0.538 222 D N 0.457 120.987 120.400 0.216 0.000 2.656 222 D HA 0.199 4.837 4.640 -0.003 0.000 0.303 222 D C 0.384 176.795 176.300 0.185 0.000 1.199 222 D CA 0.084 54.218 54.000 0.224 0.000 0.797 222 D CB 0.955 41.978 40.800 0.372 0.000 1.170 222 D HN 0.435 nan 8.370 nan 0.000 0.509 223 D N 0.806 121.286 120.400 0.134 0.000 2.203 223 D HA -0.206 4.432 4.640 -0.003 0.000 0.199 223 D C 1.561 177.899 176.300 0.063 0.000 0.997 223 D CA 1.396 55.453 54.000 0.095 0.000 0.863 223 D CB 0.583 41.426 40.800 0.072 0.000 0.928 223 D HN 0.334 nan 8.370 nan 0.000 0.458 224 E N -0.150 120.087 120.200 0.061 0.000 2.038 224 E HA -0.158 4.190 4.350 -0.003 0.000 0.195 224 E C 2.050 178.671 176.600 0.035 0.000 1.000 224 E CA 1.315 57.740 56.400 0.042 0.000 0.803 224 E CB -0.399 29.326 29.700 0.043 0.000 0.750 224 E HN 0.409 nan 8.360 nan 0.000 0.448 225 A N 0.527 123.380 122.820 0.054 0.000 2.169 225 A HA 0.012 4.330 4.320 -0.003 0.000 0.212 225 A C 2.075 179.641 177.584 -0.030 0.000 1.153 225 A CA 0.433 52.479 52.037 0.015 0.000 0.756 225 A CB -0.305 18.716 19.000 0.036 0.000 0.813 225 A HN 0.125 nan 8.150 nan 0.000 0.471 226 M N -1.130 118.478 119.600 0.013 0.000 2.394 226 M HA -0.063 4.415 4.480 -0.003 0.000 0.264 226 M C 1.656 177.944 176.300 -0.020 0.000 1.073 226 M CA 1.056 56.355 55.300 -0.001 0.000 1.111 226 M CB -0.141 32.500 32.600 0.069 0.000 1.401 226 M HN 0.115 nan 8.290 nan 0.000 0.448 227 K N 0.152 120.543 120.400 -0.016 0.000 2.288 227 K HA -0.005 4.313 4.320 -0.003 0.000 0.201 227 K C 1.011 177.590 176.600 -0.036 0.000 1.048 227 K CA 0.941 57.213 56.287 -0.025 0.000 0.956 227 K CB -0.205 32.284 32.500 -0.018 0.000 0.746 227 K HN 0.178 nan 8.250 nan 0.000 0.461 228 T N -0.617 113.911 114.554 -0.042 0.000 3.260 228 T HA 0.388 4.736 4.350 -0.003 0.000 0.254 228 T C 0.827 175.484 174.700 -0.072 0.000 0.951 228 T CA 0.158 62.227 62.100 -0.051 0.000 0.918 228 T CB 0.693 69.536 68.868 -0.041 0.000 1.098 228 T HN 0.111 nan 8.240 nan 0.000 0.563 229 A N 0.980 123.754 122.820 -0.077 0.000 1.984 229 A HA 0.347 4.665 4.320 -0.003 0.000 0.203 229 A C 0.841 178.380 177.584 -0.074 0.000 1.292 229 A CA -0.116 51.865 52.037 -0.094 0.000 0.782 229 A CB 0.179 19.117 19.000 -0.104 0.000 0.924 229 A HN 0.476 nan 8.150 nan 0.000 0.475 230 E N 1.311 121.469 120.200 -0.070 0.000 2.354 230 E HA 0.352 4.700 4.350 -0.003 0.000 0.269 230 E C 0.120 176.642 176.600 -0.129 0.000 1.036 230 E CA 0.067 56.414 56.400 -0.088 0.000 0.876 230 E CB 0.724 30.379 29.700 -0.076 0.000 1.009 230 E HN 0.514 nan 8.360 nan 0.000 0.416 231 T N 0.667 115.090 114.554 -0.218 0.000 2.810 231 T HA 0.397 4.745 4.350 -0.003 0.000 0.277 231 T C 1.208 175.738 174.700 -0.283 0.000 0.973 231 T CA -0.183 61.738 62.100 -0.297 0.000 0.949 231 T CB 1.305 69.829 68.868 -0.573 0.000 1.075 231 T HN 0.490 nan 8.240 nan 0.000 0.537 232 A N 0.285 122.957 122.820 -0.246 0.000 1.933 232 A HA 0.172 4.490 4.320 -0.003 0.000 0.218 232 A C 2.394 179.856 177.584 -0.203 0.000 1.175 232 A CA 1.603 53.536 52.037 -0.173 0.000 0.628 232 A CB -1.609 17.327 19.000 -0.107 0.000 0.814 232 A HN 1.065 nan 8.150 nan 0.000 0.444 233 G N -2.141 106.445 108.800 -0.358 0.000 2.650 233 G HA2 0.323 4.281 3.960 -0.003 0.000 0.214 233 G HA3 0.323 4.281 3.960 -0.003 0.000 0.214 233 G C 1.167 175.915 174.900 -0.253 0.000 1.136 233 G CA 0.726 45.663 45.100 -0.272 0.000 0.789 233 G HN 1.707 nan 8.290 nan 0.000 0.536 234 G N -1.570 107.004 108.800 -0.376 0.000 2.179 234 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.220 234 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.220 234 G C 0.208 175.053 174.900 -0.092 0.000 0.990 234 G CA 0.247 45.246 45.100 -0.168 0.000 0.646 234 G HN 0.926 nan 8.290 nan 0.000 0.517 235 Y N -0.531 119.769 120.300 -0.001 0.000 2.488 235 Y HA 0.866 5.414 4.550 -0.004 0.000 0.325 235 Y C 0.609 176.507 175.900 -0.002 0.000 1.204 235 Y CA -1.370 56.731 58.100 0.002 0.000 1.229 235 Y CB 0.598 39.060 38.460 0.004 0.000 1.274 235 Y HN 0.550 nan 8.280 nan 0.000 0.493 236 A N 1.880 124.815 122.820 0.192 0.000 2.287 236 A HA 0.586 4.904 4.320 -0.003 0.000 0.273 236 A C -0.314 177.342 177.584 0.119 0.000 1.091 236 A CA -0.820 51.275 52.037 0.097 0.000 0.817 236 A CB 0.338 19.382 19.000 0.073 0.000 1.069 236 A HN 0.860 nan 8.150 nan 0.000 0.492 237 K N 0.459 120.886 120.400 0.045 0.000 2.352 237 K HA 0.534 4.852 4.320 -0.003 0.000 0.240 237 K C -0.932 175.673 176.600 0.008 0.000 1.017 237 K CA -0.715 55.596 56.287 0.039 0.000 0.851 237 K CB 1.387 33.895 32.500 0.013 0.000 1.261 237 K HN 0.595 nan 8.250 nan 0.000 0.451 238 E N 1.422 121.631 120.200 0.015 0.000 2.351 238 E HA 0.005 4.353 4.350 -0.003 0.000 0.266 238 E C 0.433 177.023 176.600 -0.016 0.000 1.031 238 E CA -0.124 56.282 56.400 0.011 0.000 0.911 238 E CB 0.536 30.249 29.700 0.022 0.000 0.986 238 E HN 0.443 nan 8.360 nan 0.000 0.446 239 M N 1.660 121.243 119.600 -0.029 0.000 2.476 239 M HA 0.112 4.590 4.480 -0.003 0.000 0.262 239 M C 0.951 177.263 176.300 0.019 0.000 1.111 239 M CA 0.669 55.914 55.300 -0.092 0.000 1.127 239 M CB -0.559 31.876 32.600 -0.274 0.000 1.376 239 M HN 0.735 nan 8.290 nan 0.000 0.465 240 G N 0.792 109.633 108.800 0.068 0.000 2.603 240 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.686 240 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.686 240 G C 0.075 175.045 174.900 0.117 0.000 1.286 240 G CA -0.037 45.112 45.100 0.081 0.000 0.871 240 G HN 0.249 nan 8.290 nan 0.000 0.568 241 E N -0.293 119.957 120.200 0.083 0.000 2.152 241 E HA -0.027 4.321 4.350 -0.003 0.000 0.192 241 E C 2.145 178.789 176.600 0.074 0.000 0.983 241 E CA 2.142 58.584 56.400 0.070 0.000 0.818 241 E CB -0.089 29.637 29.700 0.043 0.000 0.758 241 E HN 0.651 nan 8.360 nan 0.000 0.467 242 E N -0.976 119.276 120.200 0.086 0.000 2.047 242 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 242 E C 1.820 178.478 176.600 0.097 0.000 0.987 242 E CA 1.073 57.518 56.400 0.076 0.000 0.799 242 E CB -0.389 29.355 29.700 0.074 0.000 0.752 242 E HN 0.375 nan 8.360 nan 0.000 0.449 243 F N 1.442 121.402 119.950 0.016 0.000 2.171 243 F HA -0.103 4.421 4.527 -0.004 0.000 0.300 243 F C 2.410 178.223 175.800 0.021 0.000 1.090 243 F CA 1.479 59.490 58.000 0.020 0.000 1.293 243 F CB -0.027 38.988 39.000 0.025 0.000 1.013 243 F HN -0.094 nan 8.300 nan 0.000 0.486 244 R N 0.702 121.269 120.500 0.111 0.000 2.091 244 R HA -0.176 4.162 4.340 -0.003 0.000 0.238 244 R C 2.219 178.471 176.300 -0.079 0.000 1.136 244 R CA 1.810 57.925 56.100 0.026 0.000 0.959 244 R CB -0.184 30.162 30.300 0.077 0.000 0.856 244 R HN 0.293 nan 8.270 nan 0.000 0.437 245 K N 0.179 120.543 120.400 -0.060 0.000 2.057 245 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 245 K C 2.150 178.677 176.600 -0.122 0.000 1.050 245 K CA 1.265 57.510 56.287 -0.070 0.000 0.935 245 K CB -0.028 32.450 32.500 -0.036 0.000 0.715 245 K HN 0.156 nan 8.250 nan 0.000 0.439 246 K N 1.075 121.370 120.400 -0.175 0.000 2.032 246 K HA -0.234 4.084 4.320 -0.003 0.000 0.209 246 K C 2.353 178.766 176.600 -0.312 0.000 1.048 246 K CA 1.517 57.668 56.287 -0.226 0.000 0.927 246 K CB -0.059 32.291 32.500 -0.250 0.000 0.712 246 K HN 0.210 nan 8.250 nan 0.000 0.441 247 Q N 0.425 119.928 119.800 -0.496 0.000 2.016 247 Q HA -0.146 4.192 4.340 -0.003 0.000 0.200 247 Q C 2.107 177.998 176.000 -0.182 0.000 0.978 247 Q CA 1.500 57.048 55.803 -0.424 0.000 0.833 247 Q CB -0.144 28.281 28.738 -0.521 0.000 0.895 247 Q HN 0.324 nan 8.270 nan 0.000 0.427 248 A N 0.648 123.394 122.820 -0.124 0.000 1.948 248 A HA -0.276 4.042 4.320 -0.003 0.000 0.220 248 A C 1.849 179.401 177.584 -0.054 0.000 1.177 248 A CA 1.978 53.985 52.037 -0.050 0.000 0.636 248 A CB -0.698 18.276 19.000 -0.043 0.000 0.815 248 A HN 0.564 nan 8.150 nan 0.000 0.449 249 E N 0.011 120.163 120.200 -0.079 0.000 2.047 249 E HA -0.005 4.343 4.350 -0.003 0.000 0.191 249 E C 2.039 178.597 176.600 -0.070 0.000 0.987 249 E CA 1.544 57.904 56.400 -0.067 0.000 0.799 249 E CB -0.454 29.205 29.700 -0.068 0.000 0.752 249 E HN 0.459 nan 8.360 nan 0.000 0.449 250 A N 0.207 122.969 122.820 -0.096 0.000 1.898 250 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 250 A C 2.463 179.988 177.584 -0.098 0.000 1.181 250 A CA 1.510 53.488 52.037 -0.099 0.000 0.620 250 A CB -0.824 18.101 19.000 -0.125 0.000 0.819 250 A HN 0.262 nan 8.150 nan 0.000 0.442 251 V N -0.590 119.267 119.914 -0.095 0.000 3.041 251 V HA -0.087 4.031 4.120 -0.003 0.000 0.260 251 V C 2.213 178.286 176.094 -0.034 0.000 1.105 251 V CA 1.498 63.746 62.300 -0.087 0.000 1.125 251 V CB -0.285 31.508 31.823 -0.051 0.000 0.730 251 V HN 0.525 nan 8.190 nan 0.000 0.479 252 L N 0.343 121.551 121.223 -0.025 0.000 2.083 252 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 252 L C 2.377 179.232 176.870 -0.024 0.000 1.083 252 L CA 2.058 56.889 54.840 -0.015 0.000 0.752 252 L CB -0.509 41.537 42.059 -0.023 0.000 0.899 252 L HN 0.241 nan 8.230 nan 0.000 0.433 253 K N -0.517 119.861 120.400 -0.037 0.000 2.063 253 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 253 K C 2.043 178.621 176.600 -0.038 0.000 1.048 253 K CA 1.611 57.877 56.287 -0.036 0.000 0.928 253 K CB -0.167 32.309 32.500 -0.041 0.000 0.713 253 K HN 0.257 nan 8.250 nan 0.000 0.442 254 E N -0.004 120.165 120.200 -0.051 0.000 2.250 254 E HA -0.039 4.309 4.350 -0.003 0.000 0.192 254 E C 1.877 178.453 176.600 -0.039 0.000 0.986 254 E CA 0.378 56.743 56.400 -0.058 0.000 0.849 254 E CB 0.004 29.648 29.700 -0.093 0.000 0.797 254 E HN 0.127 nan 8.360 nan 0.000 0.482 255 L N 1.206 122.421 121.223 -0.014 0.000 2.156 255 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 255 L C 2.326 179.200 176.870 0.007 0.000 1.095 255 L CA 1.004 55.859 54.840 0.026 0.000 0.770 255 L CB -0.338 41.773 42.059 0.086 0.000 0.914 255 L HN 0.011 nan 8.230 nan 0.000 0.439 256 V N -1.654 118.257 119.914 -0.005 0.000 2.759 256 V HA -0.167 3.951 4.120 -0.003 0.000 0.256 256 V C 1.930 178.018 176.094 -0.009 0.000 1.080 256 V CA 1.763 64.058 62.300 -0.008 0.000 1.101 256 V CB -1.257 30.559 31.823 -0.011 0.000 0.698 256 V HN 0.712 nan 8.190 nan 0.000 0.477 257 K N 0.189 120.579 120.400 -0.016 0.000 2.373 257 K HA 0.250 4.568 4.320 -0.003 0.000 0.202 257 K C 0.293 176.874 176.600 -0.031 0.000 1.025 257 K CA -0.050 56.226 56.287 -0.019 0.000 1.115 257 K CB 0.179 32.666 32.500 -0.022 0.000 0.858 257 K HN 0.386 nan 8.250 nan 0.000 0.525 258 T N 1.850 116.383 114.554 -0.036 0.000 2.889 258 T HA 0.102 4.450 4.350 -0.003 0.000 0.291 258 T C 0.157 174.804 174.700 -0.089 0.000 0.995 258 T CA -0.503 61.559 62.100 -0.064 0.000 1.092 258 T CB 1.536 70.382 68.868 -0.038 0.000 0.954 258 T HN 0.121 nan 8.240 nan 0.000 0.506 259 D N 1.098 121.391 120.400 -0.177 0.000 2.338 259 D HA 0.104 4.742 4.640 -0.003 0.000 0.224 259 D C 0.370 176.406 176.300 -0.440 0.000 0.967 259 D CA 0.677 54.487 54.000 -0.317 0.000 0.896 259 D CB 0.540 41.068 40.800 -0.455 0.000 1.028 259 D HN 0.302 nan 8.370 nan 0.000 0.493 260 I N 1.295 121.638 120.570 -0.379 0.000 2.418 260 I HA 0.416 4.584 4.170 -0.003 0.000 0.287 260 I C -0.354 175.710 176.117 -0.089 0.000 1.008 260 I CA -1.105 60.044 61.300 -0.251 0.000 1.104 260 I CB 1.306 39.169 38.000 -0.228 0.000 1.264 260 I HN -0.234 nan 8.210 nan 0.000 0.438 261 A N 8.072 130.880 122.820 -0.019 0.000 2.258 261 A HA 0.782 5.100 4.320 -0.003 0.000 0.316 261 A C -0.376 177.258 177.584 0.083 0.000 1.279 261 A CA -0.422 51.667 52.037 0.088 0.000 0.876 261 A CB 0.437 19.495 19.000 0.095 0.000 1.170 261 A HN 0.649 nan 8.150 nan 0.000 0.520 262 I N 3.010 123.661 120.570 0.135 0.000 2.339 262 I HA 0.351 4.519 4.170 -0.003 0.000 0.290 262 I C 0.344 176.563 176.117 0.170 0.000 0.994 262 I CA -0.222 61.146 61.300 0.114 0.000 1.191 262 I CB 2.073 40.130 38.000 0.096 0.000 1.343 262 I HN 0.691 nan 8.210 nan 0.000 0.458 263 T N 0.542 115.151 114.554 0.092 0.000 2.792 263 T HA 0.400 4.748 4.350 -0.003 0.000 0.280 263 T C 0.382 175.125 174.700 0.072 0.000 0.990 263 T CA -0.501 61.648 62.100 0.082 0.000 0.960 263 T CB 1.521 70.338 68.868 -0.084 0.000 0.939 263 T HN 0.716 nan 8.240 nan 0.000 0.439 264 T N -0.631 113.985 114.554 0.102 0.000 3.111 264 T HA 0.527 4.875 4.350 -0.003 0.000 0.284 264 T C 0.704 175.450 174.700 0.078 0.000 0.983 264 T CA -0.032 62.118 62.100 0.082 0.000 0.900 264 T CB -0.043 68.878 68.868 0.089 0.000 1.132 264 T HN 0.979 nan 8.240 nan 0.000 0.531 265 A N 1.650 124.520 122.820 0.084 0.000 2.409 265 A HA 0.701 5.019 4.320 -0.003 0.000 0.262 265 A C -0.610 177.010 177.584 0.060 0.000 1.113 265 A CA -0.266 51.823 52.037 0.085 0.000 0.790 265 A CB 0.104 19.168 19.000 0.106 0.000 1.046 265 A HN 0.458 nan 8.150 nan 0.000 0.496 266 L N 2.168 123.426 121.223 0.059 0.000 2.371 266 L HA 0.653 4.991 4.340 -0.003 0.000 0.262 266 L C -0.575 176.321 176.870 0.045 0.000 1.006 266 L CA -0.015 54.850 54.840 0.042 0.000 0.818 266 L CB 2.094 44.172 42.059 0.032 0.000 1.354 266 L HN 0.641 nan 8.230 nan 0.000 0.415 267 I N 2.892 123.479 120.570 0.029 0.000 2.497 267 I HA 0.337 4.505 4.170 -0.003 0.000 0.284 267 I C -2.325 173.784 176.117 -0.012 0.000 1.060 267 I CA -1.705 59.612 61.300 0.029 0.000 1.071 267 I CB 2.054 40.077 38.000 0.039 0.000 1.216 267 I HN 0.342 nan 8.210 nan 0.000 0.442 268 P HA 0.073 nan 4.420 nan 0.000 0.264 268 P C 0.927 178.178 177.300 -0.080 0.000 1.183 268 P CA 0.700 63.717 63.100 -0.138 0.000 0.763 268 P CB 0.576 32.057 31.700 -0.364 0.000 0.807 269 G N 1.010 109.774 108.800 -0.060 0.000 2.155 269 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.257 269 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.257 269 G C 0.093 174.985 174.900 -0.013 0.000 0.983 269 G CA 0.157 45.238 45.100 -0.031 0.000 0.676 269 G HN 0.535 nan 8.290 nan 0.000 0.528 270 K N -0.302 120.092 120.400 -0.009 0.000 2.482 270 K HA 0.551 4.869 4.320 -0.003 0.000 0.257 270 K C -2.687 173.915 176.600 0.003 0.000 0.969 270 K CA -1.911 54.377 56.287 0.002 0.000 0.842 270 K CB 1.589 34.096 32.500 0.010 0.000 1.359 270 K HN -0.040 nan 8.250 nan 0.000 0.441 271 P HA 0.109 nan 4.420 nan 0.000 0.269 271 P C -0.826 176.481 177.300 0.011 0.000 1.215 271 P CA -0.246 62.858 63.100 0.006 0.000 0.780 271 P CB 0.393 32.097 31.700 0.006 0.000 0.898 272 A N 4.199 127.025 122.820 0.010 0.000 2.462 272 A HA 0.368 4.686 4.320 -0.003 0.000 0.243 272 A C -1.947 175.647 177.584 0.017 0.000 1.076 272 A CA -0.943 51.103 52.037 0.015 0.000 0.773 272 A CB -1.020 17.987 19.000 0.012 0.000 1.010 272 A HN 0.429 nan 8.150 nan 0.000 0.493 273 P HA 0.193 nan 4.420 nan 0.000 0.276 273 P C -0.537 176.774 177.300 0.017 0.000 1.230 273 P CA -0.135 62.987 63.100 0.036 0.000 0.776 273 P CB 0.853 32.592 31.700 0.065 0.000 0.888 274 V N 5.370 125.289 119.914 0.008 0.000 2.415 274 V HA 0.004 4.122 4.120 -0.003 0.000 0.267 274 V C 1.662 177.739 176.094 -0.029 0.000 1.042 274 V CA 0.496 62.783 62.300 -0.021 0.000 1.000 274 V CB -0.182 31.630 31.823 -0.018 0.000 1.015 274 V HN 0.483 nan 8.190 nan 0.000 0.478 275 L N 5.458 126.627 121.223 -0.090 0.000 2.575 275 L HA 0.428 4.766 4.340 -0.003 0.000 0.228 275 L C 0.335 177.052 176.870 -0.255 0.000 1.075 275 L CA 0.521 55.282 54.840 -0.131 0.000 0.867 275 L CB 0.319 42.278 42.059 -0.167 0.000 1.097 275 L HN 0.443 nan 8.230 nan 0.000 0.485 276 I N 0.731 121.136 120.570 -0.275 0.000 2.493 276 I HA 0.166 4.334 4.170 -0.003 0.000 0.279 276 I C 0.385 176.420 176.117 -0.137 0.000 1.045 276 I CA -0.366 60.790 61.300 -0.239 0.000 1.106 276 I CB 1.703 39.507 38.000 -0.327 0.000 1.216 276 I HN 0.007 nan 8.210 nan 0.000 0.459 277 T N -0.074 114.422 114.554 -0.095 0.000 2.754 277 T HA 0.168 4.516 4.350 -0.003 0.000 0.286 277 T C 1.015 175.670 174.700 -0.075 0.000 0.997 277 T CA -0.300 61.758 62.100 -0.070 0.000 0.982 277 T CB 1.625 70.461 68.868 -0.054 0.000 1.027 277 T HN 0.675 nan 8.240 nan 0.000 0.529 278 E N -0.233 119.929 120.200 -0.063 0.000 2.153 278 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 278 E C 2.015 178.513 176.600 -0.169 0.000 0.988 278 E CA 1.152 57.500 56.400 -0.086 0.000 0.811 278 E CB -0.069 29.612 29.700 -0.032 0.000 0.746 278 E HN 0.848 nan 8.360 nan 0.000 0.466 279 E N -0.052 120.075 120.200 -0.120 0.000 2.110 279 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 279 E C 1.971 178.502 176.600 -0.115 0.000 0.988 279 E CA 1.240 57.568 56.400 -0.120 0.000 0.804 279 E CB 0.005 29.660 29.700 -0.076 0.000 0.745 279 E HN 0.374 nan 8.360 nan 0.000 0.458 280 M N 0.274 119.817 119.600 -0.095 0.000 2.200 280 M HA -0.105 4.373 4.480 -0.003 0.000 0.265 280 M C 2.536 178.788 176.300 -0.080 0.000 1.066 280 M CA 0.954 56.209 55.300 -0.075 0.000 1.127 280 M CB -0.096 32.465 32.600 -0.064 0.000 1.379 280 M HN 0.173 nan 8.290 nan 0.000 0.420 281 V N 0.043 119.896 119.914 -0.102 0.000 2.719 281 V HA -0.148 3.970 4.120 -0.003 0.000 0.252 281 V C 2.236 178.271 176.094 -0.098 0.000 1.065 281 V CA 2.260 64.516 62.300 -0.073 0.000 1.086 281 V CB -1.021 30.790 31.823 -0.020 0.000 0.700 281 V HN 0.609 nan 8.190 nan 0.000 0.467 282 T N -1.919 112.494 114.554 -0.234 0.000 2.881 282 T HA -0.147 4.201 4.350 -0.003 0.000 0.270 282 T C 1.817 176.466 174.700 -0.085 0.000 1.068 282 T CA 1.426 63.396 62.100 -0.216 0.000 1.131 282 T CB -0.514 68.167 68.868 -0.311 0.000 0.871 282 T HN 0.525 nan 8.240 nan 0.000 0.479 283 K N 0.473 120.830 120.400 -0.072 0.000 2.366 283 K HA 0.233 4.551 4.320 -0.003 0.000 0.198 283 K C 0.985 177.574 176.600 -0.019 0.000 1.044 283 K CA 0.239 56.503 56.287 -0.039 0.000 0.973 283 K CB -0.213 32.264 32.500 -0.038 0.000 0.767 283 K HN 0.498 nan 8.250 nan 0.000 0.475 284 M N 1.156 120.748 119.600 -0.014 0.000 2.202 284 M HA 0.082 4.560 4.480 -0.003 0.000 0.316 284 M C 0.200 176.509 176.300 0.015 0.000 1.138 284 M CA 0.066 55.367 55.300 0.001 0.000 1.151 284 M CB 0.509 33.111 32.600 0.002 0.000 1.422 284 M HN -0.223 nan 8.290 nan 0.000 0.471 285 K N 1.972 122.384 120.400 0.021 0.000 2.295 285 K HA 0.219 4.537 4.320 -0.003 0.000 0.270 285 K C -2.283 174.347 176.600 0.050 0.000 1.011 285 K CA -1.162 55.146 56.287 0.034 0.000 0.953 285 K CB -0.006 32.519 32.500 0.041 0.000 0.956 285 K HN 0.299 nan 8.250 nan 0.000 0.477 286 P HA 0.046 nan 4.420 nan 0.000 0.275 286 P C 0.357 177.707 177.300 0.084 0.000 1.227 286 P CA 0.125 63.260 63.100 0.059 0.000 0.781 286 P CB 1.113 32.839 31.700 0.043 0.000 0.906 287 G N 1.474 110.332 108.800 0.097 0.000 2.195 287 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.246 287 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.246 287 G C 0.363 175.408 174.900 0.242 0.000 0.984 287 G CA 0.040 45.233 45.100 0.155 0.000 0.633 287 G HN 0.609 nan 8.290 nan 0.000 0.525 288 S N -0.661 115.123 115.700 0.140 0.000 2.593 288 S HA 0.593 5.061 4.470 -0.003 0.000 0.269 288 S C 0.379 174.994 174.600 0.025 0.000 1.334 288 S CA 0.108 58.337 58.200 0.048 0.000 1.015 288 S CB 2.062 65.265 63.200 0.005 0.000 0.912 288 S HN 0.853 nan 8.310 nan 0.000 0.541 289 V N 2.484 122.365 119.914 -0.056 0.000 2.735 289 V HA 0.521 4.639 4.120 -0.003 0.000 0.310 289 V C -0.534 175.541 176.094 -0.032 0.000 1.061 289 V CA -0.610 61.678 62.300 -0.020 0.000 0.913 289 V CB 1.608 33.428 31.823 -0.005 0.000 1.005 289 V HN 0.719 nan 8.190 nan 0.000 0.428 290 I N 4.868 125.430 120.570 -0.013 0.000 2.406 290 I HA 0.450 4.618 4.170 -0.003 0.000 0.290 290 I C -0.915 175.198 176.117 -0.008 0.000 0.999 290 I CA -0.533 60.755 61.300 -0.021 0.000 1.124 290 I CB 1.856 39.830 38.000 -0.042 0.000 1.289 290 I HN 0.336 nan 8.210 nan 0.000 0.441 291 I N 5.127 125.701 120.570 0.007 0.000 2.330 291 I HA 0.193 4.361 4.170 -0.003 0.000 0.286 291 I C -0.199 175.925 176.117 0.012 0.000 1.025 291 I CA -0.170 61.144 61.300 0.023 0.000 1.197 291 I CB 0.872 38.903 38.000 0.051 0.000 1.358 291 I HN 0.510 nan 8.210 nan 0.000 0.467 292 D N 7.107 127.504 120.400 -0.005 0.000 2.479 292 D HA 0.225 4.863 4.640 -0.003 0.000 0.218 292 D C 1.104 177.410 176.300 0.011 0.000 1.131 292 D CA -0.198 53.795 54.000 -0.012 0.000 0.916 292 D CB 0.930 41.710 40.800 -0.033 0.000 1.022 292 D HN 0.419 nan 8.370 nan 0.000 0.515 293 L N 2.044 123.284 121.223 0.028 0.000 2.291 293 L HA -0.003 4.335 4.340 -0.003 0.000 0.214 293 L C 1.973 178.863 176.870 0.033 0.000 1.120 293 L CA 0.539 55.404 54.840 0.040 0.000 0.799 293 L CB -0.050 42.039 42.059 0.051 0.000 0.925 293 L HN 0.339 nan 8.230 nan 0.000 0.446 294 A N -0.714 122.119 122.820 0.023 0.000 2.327 294 A HA 0.056 4.374 4.320 -0.003 0.000 0.228 294 A C 2.020 179.609 177.584 0.008 0.000 1.275 294 A CA 0.166 52.214 52.037 0.018 0.000 0.875 294 A CB -0.338 18.672 19.000 0.017 0.000 0.925 294 A HN 0.160 nan 8.150 nan 0.000 0.493 295 V N 0.027 119.944 119.914 0.006 0.000 2.490 295 V HA -0.226 3.892 4.120 -0.003 0.000 0.250 295 V C 2.025 178.119 176.094 0.001 0.000 1.061 295 V CA 2.566 64.865 62.300 -0.003 0.000 1.064 295 V CB -0.357 31.461 31.823 -0.008 0.000 0.670 295 V HN 0.751 nan 8.190 nan 0.000 0.461 296 E N 0.061 120.267 120.200 0.010 0.000 2.358 296 E HA 0.086 4.434 4.350 -0.003 0.000 0.195 296 E C 1.423 178.027 176.600 0.007 0.000 1.010 296 E CA 0.717 57.123 56.400 0.009 0.000 0.856 296 E CB -0.074 29.637 29.700 0.017 0.000 0.795 296 E HN 0.615 nan 8.360 nan 0.000 0.504 297 A N 0.221 123.046 122.820 0.009 0.000 2.842 297 A HA 0.527 4.845 4.320 -0.003 0.000 0.298 297 A C 1.104 178.689 177.584 0.002 0.000 1.293 297 A CA 0.386 52.426 52.037 0.006 0.000 0.959 297 A CB -0.225 18.782 19.000 0.011 0.000 1.119 297 A HN 0.256 nan 8.150 nan 0.000 0.564 298 G N -0.728 108.071 108.800 -0.001 0.000 2.956 298 G HA2 0.298 4.256 3.960 -0.003 0.000 0.210 298 G HA3 0.298 4.256 3.960 -0.003 0.000 0.210 298 G C 1.266 176.160 174.900 -0.009 0.000 1.316 298 G CA 0.452 45.550 45.100 -0.005 0.000 0.819 298 G HN 2.643 nan 8.290 nan 0.000 0.544 299 G N -0.663 108.132 108.800 -0.009 0.000 2.885 299 G HA2 0.231 4.189 3.960 -0.003 0.000 0.685 299 G HA3 0.231 4.189 3.960 -0.003 0.000 0.685 299 G C -0.008 174.875 174.900 -0.028 0.000 1.216 299 G CA 0.497 45.586 45.100 -0.019 0.000 0.790 299 G HN 1.086 nan 8.290 nan 0.000 0.631 300 N N -0.854 117.821 118.700 -0.042 0.000 2.457 300 N HA 0.128 4.866 4.740 -0.003 0.000 0.180 300 N C 0.707 176.153 175.510 -0.107 0.000 1.050 300 N CA 1.077 54.084 53.050 -0.071 0.000 0.906 300 N CB 0.491 38.922 38.487 -0.093 0.000 0.968 300 N HN 0.622 nan 8.380 nan 0.000 0.445 301 C N 0.831 120.076 119.300 -0.092 0.000 2.322 301 C HA 0.376 4.834 4.460 -0.003 0.000 0.324 301 C C -1.530 173.428 174.990 -0.052 0.000 1.249 301 C CA -2.127 56.838 59.018 -0.089 0.000 1.453 301 C CB 0.970 28.650 27.740 -0.100 0.000 2.145 301 C HN 0.216 nan 8.230 nan 0.000 0.466 302 P HA -0.104 nan 4.420 nan 0.000 0.218 302 P C 1.371 178.661 177.300 -0.016 0.000 1.148 302 P CA 1.422 64.507 63.100 -0.024 0.000 0.822 302 P CB 0.071 31.760 31.700 -0.018 0.000 0.784 303 L N -0.995 120.221 121.223 -0.012 0.000 2.275 303 L HA -0.050 4.288 4.340 -0.003 0.000 0.215 303 L C 1.254 178.114 176.870 -0.018 0.000 1.119 303 L CA 0.358 55.196 54.840 -0.004 0.000 0.790 303 L CB -0.907 41.164 42.059 0.019 0.000 0.919 303 L HN 0.042 nan 8.230 nan 0.000 0.443 304 S N 0.258 115.941 115.700 -0.028 0.000 2.562 304 S HA 0.199 4.667 4.470 -0.003 0.000 0.281 304 S C -0.177 174.403 174.600 -0.032 0.000 1.333 304 S CA -0.477 57.702 58.200 -0.036 0.000 1.052 304 S CB 1.045 64.221 63.200 -0.041 0.000 0.884 304 S HN 0.205 nan 8.310 nan 0.000 0.506 305 E N 2.229 122.406 120.200 -0.039 0.000 2.246 305 E HA 0.365 4.713 4.350 -0.003 0.000 0.266 305 E C -2.852 173.725 176.600 -0.038 0.000 0.880 305 E CA -2.474 53.907 56.400 -0.033 0.000 0.762 305 E CB 1.767 31.449 29.700 -0.030 0.000 1.180 305 E HN 0.421 nan 8.360 nan 0.000 0.416 306 P HA -0.067 nan 4.420 nan 0.000 0.260 306 P C 0.651 177.939 177.300 -0.019 0.000 1.172 306 P CA 1.175 64.264 63.100 -0.018 0.000 0.760 306 P CB 0.331 32.026 31.700 -0.009 0.000 0.773 307 G N 1.805 110.595 108.800 -0.016 0.000 2.148 307 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.254 307 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.254 307 G C -0.011 174.874 174.900 -0.025 0.000 0.981 307 G CA 0.089 45.192 45.100 0.005 0.000 0.670 307 G HN 0.568 nan 8.290 nan 0.000 0.528 308 K N -1.022 119.327 120.400 -0.085 0.000 2.477 308 K HA 0.679 4.997 4.320 -0.003 0.000 0.255 308 K C -0.803 175.706 176.600 -0.152 0.000 0.952 308 K CA -1.117 55.117 56.287 -0.088 0.000 0.826 308 K CB 1.796 34.267 32.500 -0.048 0.000 1.331 308 K HN 0.040 nan 8.250 nan 0.000 0.437 309 I N 1.833 122.333 120.570 -0.117 0.000 2.331 309 I HA 0.190 4.358 4.170 -0.003 0.000 0.292 309 I C -0.589 175.498 176.117 -0.051 0.000 0.998 309 I CA -0.556 60.687 61.300 -0.094 0.000 1.267 309 I CB 1.535 39.506 38.000 -0.048 0.000 1.386 309 I HN 0.152 nan 8.210 nan 0.000 0.476 310 V N 7.240 127.126 119.914 -0.047 0.000 2.398 310 V HA 0.402 4.520 4.120 -0.003 0.000 0.286 310 V C -0.138 175.940 176.094 -0.027 0.000 1.026 310 V CA -0.769 61.510 62.300 -0.035 0.000 0.868 310 V CB 1.776 33.577 31.823 -0.036 0.000 0.982 310 V HN 0.377 nan 8.190 nan 0.000 0.443 311 V N 5.671 125.568 119.914 -0.029 0.000 2.350 311 V HA 0.561 4.679 4.120 -0.003 0.000 0.276 311 V C -0.052 176.004 176.094 -0.063 0.000 1.028 311 V CA -0.548 61.736 62.300 -0.028 0.000 0.860 311 V CB 1.161 32.972 31.823 -0.019 0.000 0.990 311 V HN 0.870 nan 8.190 nan 0.000 0.453 312 K N 2.790 123.148 120.400 -0.071 0.000 2.543 312 K HA 0.476 4.794 4.320 -0.003 0.000 0.255 312 K C -0.442 176.078 176.600 -0.133 0.000 0.934 312 K CA -0.900 55.264 56.287 -0.204 0.000 0.810 312 K CB 1.350 33.711 32.500 -0.232 0.000 1.315 312 K HN 0.823 nan 8.250 nan 0.000 0.433 313 H N 0.377 119.444 119.070 -0.005 0.000 2.820 313 H HA -0.207 4.347 4.556 -0.003 0.000 0.295 313 H C 0.744 176.073 175.328 0.001 0.000 1.187 313 H CA 1.306 57.352 56.048 -0.004 0.000 1.144 313 H CB -1.389 28.368 29.762 -0.008 0.000 1.354 313 H HN 1.181 nan 8.280 nan 0.000 0.395 314 G N -1.379 107.455 108.800 0.056 0.000 2.179 314 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 314 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 314 G C 0.229 175.161 174.900 0.054 0.000 0.977 314 G CA 0.311 45.440 45.100 0.049 0.000 0.641 314 G HN 0.518 nan 8.290 nan 0.000 0.533 315 V N 1.008 120.957 119.914 0.058 0.000 2.555 315 V HA 0.486 4.604 4.120 -0.003 0.000 0.302 315 V C 0.343 176.458 176.094 0.036 0.000 1.038 315 V CA -1.069 61.263 62.300 0.053 0.000 0.887 315 V CB 1.889 33.746 31.823 0.057 0.000 0.991 315 V HN 0.243 nan 8.190 nan 0.000 0.434 316 K N 4.351 124.773 120.400 0.038 0.000 2.258 316 K HA 0.541 4.859 4.320 -0.003 0.000 0.284 316 K C -1.149 175.458 176.600 0.011 0.000 1.051 316 K CA -0.352 55.950 56.287 0.026 0.000 0.923 316 K CB 1.199 33.727 32.500 0.046 0.000 1.046 316 K HN 0.435 nan 8.250 nan 0.000 0.474 317 I N 3.309 123.876 120.570 -0.006 0.000 2.354 317 I HA 0.128 4.296 4.170 -0.003 0.000 0.286 317 I C -0.331 175.759 176.117 -0.045 0.000 1.007 317 I CA -0.715 60.571 61.300 -0.022 0.000 1.167 317 I CB 1.482 39.468 38.000 -0.023 0.000 1.320 317 I HN 0.160 nan 8.210 nan 0.000 0.458 318 V N 4.946 124.829 119.914 -0.051 0.000 2.481 318 V HA 0.755 4.873 4.120 -0.003 0.000 0.286 318 V C 0.756 176.776 176.094 -0.124 0.000 1.042 318 V CA -0.410 61.823 62.300 -0.112 0.000 0.928 318 V CB 1.461 33.252 31.823 -0.053 0.000 0.986 318 V HN 0.912 nan 8.190 nan 0.000 0.462 319 G N 2.719 111.390 108.800 -0.216 0.000 4.412 319 G HA2 0.256 4.214 3.960 -0.003 0.000 0.262 319 G HA3 0.256 4.214 3.960 -0.003 0.000 0.262 319 G C -0.264 174.554 174.900 -0.137 0.000 1.142 319 G CA -0.475 44.550 45.100 -0.125 0.000 0.783 319 G HN 0.661 nan 8.290 nan 0.000 0.533 320 H N 1.227 120.299 119.070 0.004 0.000 2.790 320 H HA 0.228 4.782 4.556 -0.003 0.000 0.358 320 H C 0.846 176.173 175.328 -0.000 0.000 1.103 320 H CA 0.803 56.851 56.048 -0.000 0.000 1.426 320 H CB 1.303 31.063 29.762 -0.005 0.000 1.424 320 H HN 0.432 nan 8.280 nan 0.000 0.599 321 T N -0.254 114.379 114.554 0.132 0.000 2.907 321 T HA 0.103 4.451 4.350 -0.003 0.000 0.284 321 T C 0.609 175.344 174.700 0.059 0.000 1.004 321 T CA -1.032 61.110 62.100 0.070 0.000 1.063 321 T CB 0.950 69.843 68.868 0.041 0.000 0.992 321 T HN 0.648 nan 8.240 nan 0.000 0.483 322 N N 1.088 119.812 118.700 0.040 0.000 2.671 322 N HA -0.153 4.585 4.740 -0.003 0.000 0.261 322 N C 0.627 176.148 175.510 0.018 0.000 1.053 322 N CA 0.695 53.760 53.050 0.024 0.000 0.732 322 N CB -1.499 36.990 38.487 0.004 0.000 0.887 322 N HN 0.569 nan 8.380 nan 0.000 0.546 323 V N 0.816 120.750 119.914 0.034 0.000 2.407 323 V HA -0.125 3.993 4.120 -0.003 0.000 0.248 323 V C -0.516 175.587 176.094 0.016 0.000 1.055 323 V CA 2.098 64.413 62.300 0.024 0.000 1.049 323 V CB -0.833 31.018 31.823 0.048 0.000 0.662 323 V HN 0.400 nan 8.190 nan 0.000 0.455 324 P HA -0.151 nan 4.420 nan 0.000 0.218 324 P C 1.990 179.290 177.300 -0.001 0.000 1.148 324 P CA 1.797 64.912 63.100 0.024 0.000 0.822 324 P CB -0.085 31.635 31.700 0.033 0.000 0.784 325 S N -0.950 114.739 115.700 -0.018 0.000 2.474 325 S HA -0.080 4.388 4.470 -0.003 0.000 0.235 325 S C 1.703 176.280 174.600 -0.040 0.000 0.997 325 S CA 0.666 58.845 58.200 -0.036 0.000 0.949 325 S CB -0.600 62.575 63.200 -0.043 0.000 0.766 325 S HN 0.062 nan 8.310 nan 0.000 0.517 326 R N 0.127 120.600 120.500 -0.044 0.000 2.280 326 R HA 0.078 4.416 4.340 -0.003 0.000 0.207 326 R C 0.326 176.609 176.300 -0.028 0.000 1.043 326 R CA 0.687 56.748 56.100 -0.065 0.000 1.006 326 R CB 0.121 30.353 30.300 -0.113 0.000 0.885 326 R HN 0.291 nan 8.270 nan 0.000 0.467 327 V N -0.311 119.602 119.914 -0.000 0.000 2.727 327 V HA 0.277 4.395 4.120 -0.003 0.000 0.336 327 V C 0.992 177.086 176.094 -0.001 0.000 1.228 327 V CA -0.060 62.251 62.300 0.019 0.000 1.270 327 V CB 0.634 32.492 31.823 0.058 0.000 1.486 327 V HN 0.164 nan 8.190 nan 0.000 0.638 328 A N 1.133 123.944 122.820 -0.015 0.000 1.972 328 A HA 0.007 4.325 4.320 -0.003 0.000 0.219 328 A C 2.287 179.861 177.584 -0.016 0.000 1.169 328 A CA 2.006 54.029 52.037 -0.023 0.000 0.635 328 A CB -0.108 18.872 19.000 -0.033 0.000 0.810 328 A HN 0.797 nan 8.150 nan 0.000 0.446 329 A N -0.693 122.119 122.820 -0.013 0.000 2.066 329 A HA -0.052 4.266 4.320 -0.003 0.000 0.218 329 A C 1.679 179.257 177.584 -0.009 0.000 1.157 329 A CA 1.664 53.695 52.037 -0.010 0.000 0.670 329 A CB -0.254 18.739 19.000 -0.011 0.000 0.804 329 A HN 0.416 nan 8.150 nan 0.000 0.453 330 D N -0.496 119.895 120.400 -0.015 0.000 2.262 330 D HA 0.171 4.809 4.640 -0.003 0.000 0.212 330 D C 2.224 178.524 176.300 -0.000 0.000 0.964 330 D CA 1.131 55.119 54.000 -0.020 0.000 0.875 330 D CB -0.249 40.522 40.800 -0.049 0.000 0.996 330 D HN 0.329 nan 8.370 nan 0.000 0.497 331 A N 0.417 123.242 122.820 0.008 0.000 1.933 331 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 331 A C 2.364 179.985 177.584 0.061 0.000 1.175 331 A CA 1.705 53.762 52.037 0.033 0.000 0.628 331 A CB -0.428 18.584 19.000 0.019 0.000 0.814 331 A HN 0.131 nan 8.150 nan 0.000 0.444 332 S N 0.031 115.751 115.700 0.034 0.000 2.345 332 S HA -0.044 4.424 4.470 -0.003 0.000 0.219 332 S C -0.319 174.332 174.600 0.085 0.000 1.031 332 S CA 1.477 59.706 58.200 0.049 0.000 0.984 332 S CB -1.049 62.158 63.200 0.012 0.000 0.874 332 S HN 0.448 nan 8.310 nan 0.000 0.451 333 P HA -0.044 nan 4.420 nan 0.000 0.218 333 P C 1.162 178.489 177.300 0.045 0.000 1.148 333 P CA 0.944 64.074 63.100 0.051 0.000 0.822 333 P CB -0.121 31.596 31.700 0.029 0.000 0.784 334 L N -3.095 118.154 121.223 0.044 0.000 2.109 334 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 334 L C 2.361 179.238 176.870 0.012 0.000 1.086 334 L CA 1.006 55.857 54.840 0.019 0.000 0.760 334 L CB -0.807 41.261 42.059 0.014 0.000 0.910 334 L HN -0.092 nan 8.230 nan 0.000 0.437 335 F N 0.995 120.900 119.950 -0.075 0.000 2.146 335 F HA -0.183 4.342 4.527 -0.002 0.000 0.298 335 F C 2.493 178.193 175.800 -0.167 0.000 1.096 335 F CA 1.197 59.130 58.000 -0.111 0.000 1.275 335 F CB -0.152 38.797 39.000 -0.085 0.000 1.008 335 F HN -0.009 nan 8.300 nan 0.000 0.480 336 A N -0.230 122.655 122.820 0.109 0.000 1.908 336 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 336 A C 2.253 179.753 177.584 -0.140 0.000 1.181 336 A CA 1.917 53.950 52.037 -0.006 0.000 0.627 336 A CB -0.715 18.358 19.000 0.122 0.000 0.818 336 A HN 0.409 nan 8.150 nan 0.000 0.445 337 K N -0.595 119.758 120.400 -0.078 0.000 2.217 337 K HA -0.073 4.245 4.320 -0.003 0.000 0.202 337 K C 1.641 178.150 176.600 -0.151 0.000 1.051 337 K CA 0.854 57.095 56.287 -0.075 0.000 0.952 337 K CB -0.104 32.377 32.500 -0.032 0.000 0.736 337 K HN 0.415 nan 8.250 nan 0.000 0.453 338 N N 1.002 119.558 118.700 -0.241 0.000 2.104 338 N HA -0.166 4.572 4.740 -0.003 0.000 0.190 338 N C 1.765 177.064 175.510 -0.351 0.000 1.024 338 N CA 1.144 54.008 53.050 -0.310 0.000 0.853 338 N CB -0.134 38.074 38.487 -0.465 0.000 1.008 338 N HN 0.159 nan 8.380 nan 0.000 0.424 339 L N 0.187 121.080 121.223 -0.549 0.000 2.072 339 L HA -0.097 4.241 4.340 -0.003 0.000 0.205 339 L C 2.292 178.928 176.870 -0.390 0.000 1.079 339 L CA 0.421 54.834 54.840 -0.712 0.000 0.752 339 L CB -0.402 40.687 42.059 -1.617 0.000 0.906 339 L HN 0.098 nan 8.230 nan 0.000 0.436 340 L N 0.260 121.326 121.223 -0.261 0.000 2.017 340 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 340 L C 2.232 179.142 176.870 0.067 0.000 1.073 340 L CA 1.814 56.734 54.840 0.133 0.000 0.745 340 L CB -0.752 41.406 42.059 0.165 0.000 0.894 340 L HN 0.261 nan 8.230 nan 0.000 0.432 341 N N -1.052 117.648 118.700 -0.000 0.000 2.309 341 N HA -0.199 4.539 4.740 -0.003 0.000 0.182 341 N C 1.725 177.245 175.510 0.015 0.000 1.018 341 N CA 1.323 54.369 53.050 -0.006 0.000 0.876 341 N CB -0.440 38.034 38.487 -0.023 0.000 0.972 341 N HN 0.448 nan 8.380 nan 0.000 0.434 342 F N 1.203 121.085 119.950 -0.113 0.000 2.163 342 F HA 0.075 4.599 4.527 -0.005 0.000 0.297 342 F C 2.083 177.865 175.800 -0.030 0.000 1.094 342 F CA 0.598 58.547 58.000 -0.084 0.000 1.290 342 F CB -0.332 38.594 39.000 -0.123 0.000 1.017 342 F HN -0.054 nan 8.300 nan 0.000 0.483 343 L N -0.639 120.548 121.223 -0.061 0.000 2.095 343 L HA -0.097 4.241 4.340 -0.003 0.000 0.204 343 L C 2.229 179.043 176.870 -0.094 0.000 1.080 343 L CA 1.717 56.533 54.840 -0.041 0.000 0.759 343 L CB -0.849 41.374 42.059 0.273 0.000 0.914 343 L HN 0.093 nan 8.230 nan 0.000 0.439 344 T N 0.803 115.323 114.554 -0.057 0.000 2.685 344 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 344 T C -0.707 173.898 174.700 -0.159 0.000 1.034 344 T CA 1.875 63.945 62.100 -0.050 0.000 1.149 344 T CB -1.232 67.627 68.868 -0.014 0.000 0.860 344 T HN 0.353 nan 8.240 nan 0.000 0.449 345 P HA -0.005 nan 4.420 nan 0.000 0.231 345 P C 0.350 177.402 177.300 -0.413 0.000 1.158 345 P CA 1.037 63.892 63.100 -0.408 0.000 0.763 345 P CB -0.171 31.217 31.700 -0.520 0.000 0.805 346 H N -3.034 115.987 119.070 -0.081 0.000 2.755 346 H HA 0.185 4.739 4.556 -0.002 0.000 0.273 346 H C 0.251 175.564 175.328 -0.026 0.000 1.055 346 H CA -0.475 55.529 56.048 -0.074 0.000 1.191 346 H CB 0.462 30.141 29.762 -0.139 0.000 1.536 346 H HN -0.136 nan 8.280 nan 0.000 0.529 347 V N 2.386 122.345 119.914 0.075 0.000 2.530 347 V HA 0.008 4.126 4.120 -0.003 0.000 0.282 347 V C 0.065 176.171 176.094 0.020 0.000 1.048 347 V CA -0.452 61.887 62.300 0.066 0.000 0.997 347 V CB 1.025 32.913 31.823 0.107 0.000 0.987 347 V HN 0.273 nan 8.190 nan 0.000 0.477 348 D N 2.713 123.112 120.400 -0.002 0.000 2.358 348 D HA 0.171 4.809 4.640 -0.003 0.000 0.244 348 D C 0.952 177.238 176.300 -0.024 0.000 1.163 348 D CA -0.349 53.643 54.000 -0.013 0.000 0.945 348 D CB 0.798 41.586 40.800 -0.020 0.000 1.152 348 D HN 0.508 nan 8.370 nan 0.000 0.451 349 K N -0.095 120.293 120.400 -0.021 0.000 1.967 349 K HA -0.088 4.230 4.320 -0.003 0.000 0.212 349 K C -0.059 176.522 176.600 -0.032 0.000 1.044 349 K CA 1.179 57.453 56.287 -0.022 0.000 0.942 349 K CB 0.206 32.696 32.500 -0.016 0.000 0.726 349 K HN 0.359 nan 8.250 nan 0.000 0.440 350 D N -0.557 119.824 120.400 -0.033 0.000 2.673 350 D HA 0.093 4.731 4.640 -0.003 0.000 0.278 350 D C 0.208 176.483 176.300 -0.042 0.000 1.393 350 D CA 0.032 54.009 54.000 -0.038 0.000 0.805 350 D CB 1.294 42.077 40.800 -0.029 0.000 1.110 350 D HN 0.202 nan 8.370 nan 0.000 0.476 351 T N 0.105 114.632 114.554 -0.046 0.000 3.014 351 T HA -0.051 4.298 4.350 -0.003 0.000 0.263 351 T C 1.116 175.776 174.700 -0.067 0.000 1.078 351 T CA 0.168 62.240 62.100 -0.046 0.000 1.135 351 T CB 0.443 69.288 68.868 -0.037 0.000 0.895 351 T HN 0.146 nan 8.240 nan 0.000 0.480 352 K N 1.356 121.698 120.400 -0.096 0.000 3.162 352 K HA -0.162 4.156 4.320 -0.003 0.000 0.268 352 K C -0.529 175.981 176.600 -0.149 0.000 1.062 352 K CA 0.657 56.856 56.287 -0.147 0.000 0.769 352 K CB -1.344 31.081 32.500 -0.127 0.000 1.274 352 K HN 0.410 nan 8.250 nan 0.000 0.478 353 T N -0.140 114.337 114.554 -0.128 0.000 2.816 353 T HA 0.599 4.947 4.350 -0.003 0.000 0.299 353 T C -1.781 172.885 174.700 -0.056 0.000 1.230 353 T CA -0.800 61.246 62.100 -0.089 0.000 1.007 353 T CB 1.152 69.994 68.868 -0.044 0.000 1.289 353 T HN 0.233 nan 8.240 nan 0.000 0.508 354 L N 2.853 124.075 121.223 -0.001 0.000 2.343 354 L HA 0.754 5.092 4.340 -0.003 0.000 0.278 354 L C -1.269 175.629 176.870 0.046 0.000 0.996 354 L CA -0.716 54.158 54.840 0.057 0.000 0.831 354 L CB 1.502 43.641 42.059 0.133 0.000 1.232 354 L HN 0.447 nan 8.230 nan 0.000 0.413 355 V N 5.725 125.663 119.914 0.041 0.000 2.266 355 V HA 0.287 4.405 4.120 -0.003 0.000 0.271 355 V C 0.329 176.408 176.094 -0.025 0.000 1.032 355 V CA -0.563 61.747 62.300 0.017 0.000 0.806 355 V CB 1.227 33.059 31.823 0.016 0.000 1.052 355 V HN 0.708 nan 8.190 nan 0.000 0.449 356 M N 3.925 123.465 119.600 -0.100 0.000 2.364 356 M HA 0.158 4.636 4.480 -0.003 0.000 0.342 356 M C 0.516 176.637 176.300 -0.299 0.000 1.601 356 M CA 0.358 55.435 55.300 -0.371 0.000 1.156 356 M CB -0.312 32.120 32.600 -0.280 0.000 1.912 356 M HN 0.464 nan 8.290 nan 0.000 0.460 357 K N 4.374 124.547 120.400 -0.378 0.000 2.361 357 K HA 0.026 4.344 4.320 -0.003 0.000 0.283 357 K C 1.043 177.583 176.600 -0.100 0.000 1.078 357 K CA -0.063 56.148 56.287 -0.126 0.000 1.041 357 K CB 0.284 32.794 32.500 0.016 0.000 0.932 357 K HN 0.628 nan 8.250 nan 0.000 0.462 358 L N 2.382 123.581 121.223 -0.040 0.000 2.275 358 L HA -0.180 4.158 4.340 -0.003 0.000 0.215 358 L C 1.435 178.312 176.870 0.012 0.000 1.119 358 L CA 1.079 55.917 54.840 -0.002 0.000 0.790 358 L CB -0.285 41.781 42.059 0.011 0.000 0.919 358 L HN 0.569 nan 8.230 nan 0.000 0.443 359 E N -0.278 119.928 120.200 0.011 0.000 2.150 359 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 359 E C 0.660 177.279 176.600 0.031 0.000 0.985 359 E CA 0.466 56.878 56.400 0.020 0.000 0.814 359 E CB -0.158 29.554 29.700 0.020 0.000 0.752 359 E HN 0.233 nan 8.360 nan 0.000 0.466 360 D N 0.713 121.135 120.400 0.038 0.000 2.383 360 D HA -0.063 4.575 4.640 -0.003 0.000 0.252 360 D C 0.974 177.319 176.300 0.074 0.000 1.166 360 D CA 0.040 54.078 54.000 0.063 0.000 0.879 360 D CB 0.718 41.578 40.800 0.101 0.000 1.164 360 D HN 0.228 nan 8.370 nan 0.000 0.462 361 E N 1.570 121.814 120.200 0.073 0.000 2.153 361 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 361 E C 1.183 177.850 176.600 0.111 0.000 0.988 361 E CA 0.970 57.415 56.400 0.076 0.000 0.811 361 E CB -0.264 29.471 29.700 0.058 0.000 0.746 361 E HN 0.387 nan 8.360 nan 0.000 0.466 362 T N 1.111 115.749 114.554 0.140 0.000 2.720 362 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 362 T C 1.993 176.890 174.700 0.329 0.000 1.037 362 T CA 1.626 63.858 62.100 0.220 0.000 1.144 362 T CB -0.158 68.855 68.868 0.242 0.000 0.864 362 T HN 0.073 nan 8.240 nan 0.000 0.444 363 V N 1.832 121.893 119.914 0.245 0.000 2.379 363 V HA -0.127 3.991 4.120 -0.003 0.000 0.245 363 V C 2.777 179.028 176.094 0.262 0.000 1.044 363 V CA 1.839 64.280 62.300 0.235 0.000 1.036 363 V CB -0.768 31.040 31.823 -0.026 0.000 0.664 363 V HN 0.635 nan 8.190 nan 0.000 0.453 364 S N 1.172 116.970 115.700 0.165 0.000 2.368 364 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 364 S C 2.113 176.791 174.600 0.130 0.000 1.029 364 S CA 1.351 59.627 58.200 0.127 0.000 0.988 364 S CB -0.962 62.279 63.200 0.068 0.000 0.838 364 S HN 0.515 nan 8.310 nan 0.000 0.462 365 G N 1.090 109.968 108.800 0.129 0.000 2.443 365 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.219 365 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.219 365 G C 1.378 176.393 174.900 0.192 0.000 1.131 365 G CA 1.303 46.478 45.100 0.125 0.000 0.775 365 G HN 0.580 nan 8.290 nan 0.000 0.547 366 T N -0.548 114.134 114.554 0.213 0.000 2.937 366 T HA 0.003 4.351 4.350 -0.003 0.000 0.260 366 T C 1.402 176.259 174.700 0.262 0.000 1.051 366 T CA 0.197 62.415 62.100 0.197 0.000 1.141 366 T CB -0.165 68.799 68.868 0.160 0.000 0.879 366 T HN 0.241 nan 8.240 nan 0.000 0.459 367 C N 2.071 121.555 119.300 0.306 0.000 2.644 367 C HA 0.378 4.836 4.460 -0.003 0.000 0.417 367 C C 1.888 176.922 174.990 0.073 0.000 1.304 367 C CA -0.390 58.687 59.018 0.098 0.000 2.035 367 C CB -0.301 27.489 27.740 0.084 0.000 2.673 367 C HN 0.290 nan 8.230 nan 0.000 0.602 368 V N 3.485 123.363 119.914 -0.060 0.000 2.870 368 V HA 0.254 4.372 4.120 -0.003 0.000 0.232 368 V C 0.986 177.062 176.094 -0.030 0.000 1.161 368 V CA 1.079 63.365 62.300 -0.025 0.000 1.204 368 V CB 0.034 31.808 31.823 -0.080 0.000 1.003 368 V HN 0.889 nan 8.190 nan 0.000 0.499 369 T N 1.657 116.156 114.554 -0.092 0.000 2.916 369 T HA 0.658 5.006 4.350 -0.003 0.000 0.292 369 T C -1.354 173.280 174.700 -0.110 0.000 1.055 369 T CA -0.790 61.268 62.100 -0.070 0.000 1.009 369 T CB 1.577 70.416 68.868 -0.050 0.000 1.118 369 T HN 0.542 nan 8.240 nan 0.000 0.497 370 R N 2.361 122.823 120.500 -0.063 0.000 2.542 370 R HA 0.354 4.692 4.340 -0.003 0.000 0.284 370 R C -1.391 174.899 176.300 -0.017 0.000 1.167 370 R CA -0.623 55.446 56.100 -0.052 0.000 1.000 370 R CB 0.476 30.749 30.300 -0.045 0.000 1.229 370 R HN 0.680 nan 8.270 nan 0.000 0.416 371 D N 2.224 122.620 120.400 -0.007 0.000 2.837 371 D HA -0.174 4.464 4.640 -0.003 0.000 0.230 371 D C 0.594 176.894 176.300 0.000 0.000 1.152 371 D CA 2.054 56.056 54.000 0.003 0.000 0.736 371 D CB -1.221 39.584 40.800 0.009 0.000 1.084 371 D HN 1.282 nan 8.370 nan 0.000 0.429 372 G N -0.829 107.968 108.800 -0.004 0.000 2.291 372 G HA2 0.214 4.172 3.960 -0.003 0.000 0.271 372 G HA3 0.214 4.172 3.960 -0.003 0.000 0.271 372 G C 0.088 174.986 174.900 -0.003 0.000 1.099 372 G CA 0.277 45.375 45.100 -0.003 0.000 0.919 372 G HN 1.459 nan 8.290 nan 0.000 0.496 373 A N 0.084 122.901 122.820 -0.006 0.000 2.513 373 A HA 0.635 4.953 4.320 -0.003 0.000 0.285 373 A C -0.112 177.470 177.584 -0.003 0.000 1.047 373 A CA -0.552 51.484 52.037 -0.002 0.000 0.864 373 A CB 0.735 19.735 19.000 0.001 0.000 1.373 373 A HN 0.910 nan 8.150 nan 0.000 0.403 374 I N 3.490 124.062 120.570 0.003 0.000 2.471 374 I HA 0.016 4.184 4.170 -0.003 0.000 0.294 374 I C 1.400 177.534 176.117 0.028 0.000 1.123 374 I CA 0.143 61.450 61.300 0.012 0.000 1.336 374 I CB 1.150 39.159 38.000 0.015 0.000 1.430 374 I HN 0.529 nan 8.210 nan 0.000 0.533 375 V N 6.306 126.238 119.914 0.031 0.000 2.719 375 V HA -0.166 3.952 4.120 -0.003 0.000 0.252 375 V C 1.180 177.304 176.094 0.050 0.000 1.065 375 V CA 0.882 63.200 62.300 0.031 0.000 1.086 375 V CB -0.419 31.416 31.823 0.020 0.000 0.700 375 V HN 0.775 nan 8.190 nan 0.000 0.467 376 H N 2.271 121.336 119.070 -0.007 0.000 2.964 376 H HA 0.182 4.736 4.556 -0.004 0.000 0.328 376 H C -2.251 173.079 175.328 0.002 0.000 1.030 376 H CA -1.355 54.694 56.048 0.001 0.000 1.445 376 H CB 1.096 30.856 29.762 -0.003 0.000 1.449 376 H HN 0.244 nan 8.280 nan 0.000 0.581 377 P HA 0.189 nan 4.420 nan 0.000 0.252 377 P C -1.124 176.231 177.300 0.091 0.000 1.727 377 P CA -0.093 62.972 63.100 -0.059 0.000 1.134 377 P CB 0.243 31.872 31.700 -0.118 0.000 1.876 378 A N 0.000 122.942 122.820 0.203 0.000 2.254 378 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 378 A CA 0.000 52.147 52.037 0.183 0.000 0.836 378 A CB 0.000 19.090 19.000 0.150 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486