REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1u2g_1_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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.076 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 K N 4.454 124.913 120.400 0.099 0.000 2.182 2 K HA 0.722 5.038 4.320 -0.007 0.000 0.262 2 K C -1.202 175.482 176.600 0.140 0.000 0.957 2 K CA -0.757 55.604 56.287 0.124 0.000 0.842 2 K CB 2.879 35.411 32.500 0.052 0.000 1.099 2 K HN 0.719 nan 8.250 nan 0.000 0.438 3 I N 1.645 122.250 120.570 0.058 0.000 2.433 3 I HA 0.522 4.688 4.170 -0.007 0.000 0.292 3 I C -1.285 174.730 176.117 -0.171 0.000 1.001 3 I CA -0.462 60.720 61.300 -0.196 0.000 1.119 3 I CB 1.349 38.930 38.000 -0.699 0.000 1.289 3 I HN 0.784 nan 8.210 nan 0.000 0.438 4 A N 7.390 130.132 122.820 -0.131 0.000 2.401 4 A HA 0.861 5.177 4.320 -0.007 0.000 0.310 4 A C -1.355 176.220 177.584 -0.015 0.000 1.075 4 A CA -0.484 51.519 52.037 -0.057 0.000 0.746 4 A CB 1.383 20.376 19.000 -0.011 0.000 1.277 4 A HN 0.582 nan 8.150 nan 0.000 0.425 5 I N 2.876 123.456 120.570 0.017 0.000 2.468 5 I HA 0.403 4.568 4.170 -0.007 0.000 0.284 5 I C -2.381 173.766 176.117 0.051 0.000 1.038 5 I CA -1.460 59.883 61.300 0.072 0.000 1.083 5 I CB 2.300 40.362 38.000 0.104 0.000 1.223 5 I HN 0.440 nan 8.210 nan 0.000 0.443 6 P HA 0.245 nan 4.420 nan 0.000 0.280 6 P C -0.830 176.484 177.300 0.023 0.000 1.272 6 P CA -0.837 62.282 63.100 0.031 0.000 0.819 6 P CB 1.113 32.831 31.700 0.030 0.000 1.122 7 K N 0.773 121.180 120.400 0.012 0.000 2.295 7 K HA 0.076 4.392 4.320 -0.007 0.000 0.270 7 K C 0.183 176.779 176.600 -0.006 0.000 1.011 7 K CA -0.237 56.051 56.287 0.001 0.000 0.953 7 K CB 0.271 32.771 32.500 -0.001 0.000 0.956 7 K HN 0.310 nan 8.250 nan 0.000 0.477 8 E N 3.619 123.807 120.200 -0.020 0.000 2.324 8 E HA 0.021 4.367 4.350 -0.007 0.000 0.271 8 E C 0.312 176.898 176.600 -0.023 0.000 1.028 8 E CA 0.161 56.544 56.400 -0.030 0.000 0.890 8 E CB 1.047 30.716 29.700 -0.052 0.000 1.004 8 E HN 0.563 nan 8.360 nan 0.000 0.431 9 R N 2.156 122.645 120.500 -0.019 0.000 2.282 9 R HA 0.139 4.475 4.340 -0.007 0.000 0.195 9 R C 0.400 176.690 176.300 -0.017 0.000 0.909 9 R CA -0.169 55.922 56.100 -0.015 0.000 1.039 9 R CB 0.500 30.794 30.300 -0.010 0.000 1.015 9 R HN 0.225 nan 8.270 nan 0.000 0.513 10 R N 2.444 122.931 120.500 -0.023 0.000 2.537 10 R HA 0.101 4.436 4.340 -0.007 0.000 0.280 10 R C -2.291 173.997 176.300 -0.020 0.000 1.058 10 R CA -1.589 54.498 56.100 -0.022 0.000 1.057 10 R CB -0.154 30.128 30.300 -0.029 0.000 0.973 10 R HN -0.129 nan 8.270 nan 0.000 0.438 11 P HA -0.061 nan 4.420 nan 0.000 0.261 11 P C 0.590 177.881 177.300 -0.014 0.000 1.183 11 P CA 0.999 64.091 63.100 -0.012 0.000 0.761 11 P CB 0.547 32.242 31.700 -0.008 0.000 0.785 12 G N 1.930 110.720 108.800 -0.017 0.000 2.179 12 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.260 12 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.260 12 G C 0.213 175.096 174.900 -0.027 0.000 0.977 12 G CA 0.004 45.092 45.100 -0.021 0.000 0.641 12 G HN 0.610 nan 8.290 nan 0.000 0.533 13 E N 1.191 121.373 120.200 -0.029 0.000 2.105 13 E HA 0.514 4.859 4.350 -0.007 0.000 0.285 13 E C 0.445 177.020 176.600 -0.042 0.000 1.055 13 E CA -0.389 55.988 56.400 -0.040 0.000 0.843 13 E CB 0.485 30.157 29.700 -0.046 0.000 1.067 13 E HN 0.173 nan 8.360 nan 0.000 0.398 14 D N 3.540 123.913 120.400 -0.045 0.000 2.398 14 D HA 0.099 4.735 4.640 -0.007 0.000 0.210 14 D C 0.061 176.333 176.300 -0.048 0.000 1.094 14 D CA 0.020 53.996 54.000 -0.041 0.000 0.839 14 D CB 0.321 41.099 40.800 -0.036 0.000 0.963 14 D HN 0.306 nan 8.370 nan 0.000 0.506 15 R N 0.125 120.583 120.500 -0.070 0.000 2.649 15 R HA 0.546 4.882 4.340 -0.007 0.000 0.270 15 R C -0.423 175.819 176.300 -0.097 0.000 1.105 15 R CA -0.417 55.627 56.100 -0.092 0.000 1.193 15 R CB 1.580 31.787 30.300 -0.154 0.000 1.120 15 R HN -0.154 nan 8.270 nan 0.000 0.561 16 V N -0.173 119.687 119.914 -0.089 0.000 2.932 16 V HA 0.457 4.573 4.120 -0.007 0.000 0.307 16 V C -0.960 175.119 176.094 -0.025 0.000 1.147 16 V CA -0.481 61.788 62.300 -0.052 0.000 0.951 16 V CB 2.120 33.940 31.823 -0.005 0.000 1.031 16 V HN 0.879 nan 8.190 nan 0.000 0.426 17 A N 5.916 128.752 122.820 0.027 0.000 3.019 17 A HA 0.685 5.001 4.320 -0.007 0.000 0.262 17 A C -0.256 177.491 177.584 0.272 0.000 1.509 17 A CA 0.202 52.334 52.037 0.158 0.000 1.159 17 A CB -0.845 18.280 19.000 0.208 0.000 1.042 17 A HN 0.951 nan 8.150 nan 0.000 0.641 18 I N -0.931 119.752 120.570 0.189 0.000 2.947 18 I HA 0.507 4.673 4.170 -0.007 0.000 0.301 18 I C -0.644 175.546 176.117 0.122 0.000 1.453 18 I CA 0.161 61.577 61.300 0.194 0.000 0.984 18 I CB 2.296 40.387 38.000 0.152 0.000 1.333 18 I HN 0.204 nan 8.210 nan 0.000 0.475 19 S N 4.208 119.975 115.700 0.113 0.000 2.579 19 S HA 0.677 5.143 4.470 -0.007 0.000 0.272 19 S C -2.686 171.951 174.600 0.061 0.000 1.141 19 S CA -1.148 57.096 58.200 0.074 0.000 0.843 19 S CB 1.934 65.175 63.200 0.068 0.000 1.122 19 S HN 0.370 nan 8.310 nan 0.000 0.468 20 P HA -0.155 nan 4.420 nan 0.000 0.216 20 P C 1.405 178.727 177.300 0.037 0.000 1.153 20 P CA 1.573 64.693 63.100 0.034 0.000 0.858 20 P CB 0.080 31.795 31.700 0.025 0.000 0.789 21 E N -0.392 119.832 120.200 0.040 0.000 2.058 21 E HA -0.159 4.187 4.350 -0.007 0.000 0.194 21 E C 1.791 178.423 176.600 0.054 0.000 0.997 21 E CA 1.309 57.733 56.400 0.041 0.000 0.801 21 E CB -0.370 29.353 29.700 0.037 0.000 0.746 21 E HN -0.049 nan 8.360 nan 0.000 0.450 22 V N 0.487 120.447 119.914 0.076 0.000 2.515 22 V HA -0.202 3.913 4.120 -0.007 0.000 0.250 22 V C 2.375 178.515 176.094 0.077 0.000 1.058 22 V CA 1.129 63.495 62.300 0.109 0.000 1.064 22 V CB -0.023 31.911 31.823 0.185 0.000 0.675 22 V HN 0.209 nan 8.190 nan 0.000 0.461 23 V N -0.054 119.891 119.914 0.052 0.000 2.287 23 V HA -0.317 3.799 4.120 -0.007 0.000 0.248 23 V C 2.453 178.560 176.094 0.022 0.000 1.053 23 V CA 2.185 64.496 62.300 0.017 0.000 1.027 23 V CB -0.699 31.134 31.823 0.017 0.000 0.646 23 V HN 0.540 nan 8.190 nan 0.000 0.447 24 K N -0.205 120.214 120.400 0.031 0.000 2.044 24 K HA -0.215 4.101 4.320 -0.007 0.000 0.210 24 K C 2.304 178.928 176.600 0.040 0.000 1.049 24 K CA 1.456 57.762 56.287 0.031 0.000 0.927 24 K CB -0.252 32.265 32.500 0.029 0.000 0.713 24 K HN 0.319 nan 8.250 nan 0.000 0.443 25 K N 0.867 121.296 120.400 0.047 0.000 2.057 25 K HA -0.096 4.219 4.320 -0.007 0.000 0.207 25 K C 2.192 178.837 176.600 0.075 0.000 1.049 25 K CA 1.090 57.413 56.287 0.059 0.000 0.931 25 K CB -0.233 32.308 32.500 0.069 0.000 0.714 25 K HN 0.180 nan 8.250 nan 0.000 0.440 26 L N 0.593 121.850 121.223 0.056 0.000 2.056 26 L HA -0.156 4.179 4.340 -0.007 0.000 0.207 26 L C 2.425 179.403 176.870 0.180 0.000 1.078 26 L CA 0.662 55.545 54.840 0.072 0.000 0.749 26 L CB -0.464 41.503 42.059 -0.154 0.000 0.901 26 L HN -0.107 nan 8.230 nan 0.000 0.433 27 V N 0.213 120.185 119.914 0.096 0.000 2.343 27 V HA -0.223 3.893 4.120 -0.007 0.000 0.247 27 V C 2.591 178.722 176.094 0.063 0.000 1.051 27 V CA 2.022 64.370 62.300 0.081 0.000 1.036 27 V CB -1.218 30.631 31.823 0.044 0.000 0.654 27 V HN 0.583 nan 8.190 nan 0.000 0.451 28 G N -0.466 108.368 108.800 0.058 0.000 2.448 28 G HA2 -0.174 3.781 3.960 -0.007 0.000 0.219 28 G HA3 -0.174 3.781 3.960 -0.007 0.000 0.219 28 G C 1.510 176.433 174.900 0.039 0.000 1.127 28 G CA 0.599 45.722 45.100 0.039 0.000 0.766 28 G HN 0.503 nan 8.290 nan 0.000 0.552 29 L N -0.144 121.129 121.223 0.083 0.000 2.395 29 L HA 0.253 4.588 4.340 -0.007 0.000 0.218 29 L C 1.849 178.688 176.870 -0.052 0.000 1.130 29 L CA 0.651 55.534 54.840 0.071 0.000 0.826 29 L CB 0.092 42.277 42.059 0.211 0.000 0.941 29 L HN 0.375 nan 8.230 nan 0.000 0.451 30 G N -0.708 108.061 108.800 -0.050 0.000 2.181 30 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.152 30 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.152 30 G C -0.249 174.480 174.900 -0.285 0.000 1.026 30 G CA -0.801 44.199 45.100 -0.166 0.000 0.699 30 G HN 0.072 nan 8.290 nan 0.000 0.497 31 F N 0.694 120.610 119.950 -0.057 0.000 2.450 31 F HA 0.559 5.081 4.527 -0.008 0.000 0.332 31 F C 0.821 176.582 175.800 -0.066 0.000 1.093 31 F CA -0.730 57.224 58.000 -0.076 0.000 1.003 31 F CB 1.460 40.387 39.000 -0.122 0.000 1.151 31 F HN 0.026 nan 8.300 nan 0.000 0.474 32 E N 2.122 122.402 120.200 0.134 0.000 2.105 32 E HA 0.305 4.650 4.350 -0.007 0.000 0.285 32 E C -1.076 175.560 176.600 0.059 0.000 1.055 32 E CA -0.428 56.014 56.400 0.070 0.000 0.843 32 E CB 1.168 30.890 29.700 0.036 0.000 1.067 32 E HN 0.245 nan 8.360 nan 0.000 0.398 33 V N 5.960 125.886 119.914 0.021 0.000 2.364 33 V HA 0.281 4.397 4.120 -0.007 0.000 0.272 33 V C 0.030 176.110 176.094 -0.024 0.000 1.036 33 V CA -0.416 61.862 62.300 -0.036 0.000 0.880 33 V CB 0.498 32.286 31.823 -0.059 0.000 0.991 33 V HN 0.543 nan 8.190 nan 0.000 0.460 34 I N 5.651 126.202 120.570 -0.032 0.000 2.382 34 I HA 0.475 4.640 4.170 -0.007 0.000 0.286 34 I C -0.396 175.713 176.117 -0.012 0.000 1.002 34 I CA -0.519 60.773 61.300 -0.014 0.000 1.135 34 I CB 1.860 39.856 38.000 -0.006 0.000 1.288 34 I HN 0.290 nan 8.210 nan 0.000 0.448 35 V N 5.145 125.058 119.914 -0.002 0.000 2.547 35 V HA 0.306 4.421 4.120 -0.007 0.000 0.299 35 V C 0.241 176.341 176.094 0.010 0.000 1.040 35 V CA -0.837 61.467 62.300 0.008 0.000 0.913 35 V CB 1.813 33.644 31.823 0.013 0.000 0.992 35 V HN 0.720 nan 8.190 nan 0.000 0.449 36 E N 3.003 123.211 120.200 0.013 0.000 2.360 36 E HA 0.064 4.409 4.350 -0.007 0.000 0.269 36 E C 0.141 176.747 176.600 0.009 0.000 1.022 36 E CA -0.361 56.045 56.400 0.011 0.000 0.887 36 E CB 0.679 30.387 29.700 0.012 0.000 0.990 36 E HN 0.727 nan 8.360 nan 0.000 0.426 37 Q N 3.190 122.995 119.800 0.007 0.000 2.283 37 Q HA -0.081 4.254 4.340 -0.007 0.000 0.301 37 Q C 0.520 176.523 176.000 0.005 0.000 1.063 37 Q CA 1.241 57.047 55.803 0.006 0.000 0.952 37 Q CB 0.169 28.910 28.738 0.005 0.000 1.166 37 Q HN 0.922 nan 8.270 nan 0.000 0.381 38 G N 2.898 111.701 108.800 0.005 0.000 2.155 38 G HA2 -0.361 3.595 3.960 -0.007 0.000 0.257 38 G HA3 -0.361 3.595 3.960 -0.007 0.000 0.257 38 G C 0.700 175.601 174.900 0.002 0.000 0.983 38 G CA 0.614 45.716 45.100 0.003 0.000 0.676 38 G HN 0.971 nan 8.290 nan 0.000 0.528 39 A N -0.173 122.650 122.820 0.005 0.000 2.014 39 A HA 0.432 4.748 4.320 -0.007 0.000 0.218 39 A C 2.416 180.001 177.584 0.002 0.000 1.163 39 A CA 2.130 54.170 52.037 0.004 0.000 0.652 39 A CB -0.297 18.710 19.000 0.012 0.000 0.808 39 A HN 1.559 nan 8.150 nan 0.000 0.449 40 G N -1.150 107.653 108.800 0.005 0.000 3.284 40 G HA2 0.287 4.243 3.960 -0.007 0.000 0.236 40 G HA3 0.287 4.243 3.960 -0.007 0.000 0.236 40 G C 1.051 175.951 174.900 -0.000 0.000 1.158 40 G CA 0.627 45.730 45.100 0.005 0.000 0.774 40 G HN 0.191 nan 8.290 nan 0.000 0.545 41 V N 1.506 121.418 119.914 -0.002 0.000 2.287 41 V HA -0.130 3.986 4.120 -0.007 0.000 0.248 41 V C 3.033 179.123 176.094 -0.008 0.000 1.053 41 V CA 2.387 64.685 62.300 -0.004 0.000 1.027 41 V CB -0.727 31.093 31.823 -0.005 0.000 0.646 41 V HN 0.404 nan 8.190 nan 0.000 0.447 42 G N -0.894 107.899 108.800 -0.012 0.000 2.443 42 G HA2 -0.050 3.905 3.960 -0.007 0.000 0.219 42 G HA3 -0.050 3.905 3.960 -0.007 0.000 0.219 42 G C 1.346 176.237 174.900 -0.016 0.000 1.131 42 G CA 0.794 45.884 45.100 -0.017 0.000 0.775 42 G HN 0.647 nan 8.290 nan 0.000 0.547 43 A N -0.262 122.550 122.820 -0.012 0.000 2.345 43 A HA 0.519 4.834 4.320 -0.007 0.000 0.225 43 A C 1.469 179.052 177.584 -0.003 0.000 1.243 43 A CA 0.954 52.986 52.037 -0.008 0.000 0.875 43 A CB -0.088 18.909 19.000 -0.006 0.000 0.929 43 A HN 0.641 nan 8.150 nan 0.000 0.502 44 S N -1.160 114.538 115.700 -0.003 0.000 3.587 44 S HA -0.166 4.299 4.470 -0.007 0.000 0.337 44 S C -0.018 174.584 174.600 0.003 0.000 1.119 44 S CA 1.081 59.280 58.200 -0.001 0.000 0.976 44 S CB -2.075 61.124 63.200 -0.002 0.000 0.922 44 S HN 0.596 nan 8.310 nan 0.000 0.503 45 I N 2.369 122.942 120.570 0.005 0.000 2.328 45 I HA 0.269 4.434 4.170 -0.007 0.000 0.287 45 I C 0.953 177.075 176.117 0.009 0.000 1.012 45 I CA -0.334 60.972 61.300 0.010 0.000 1.195 45 I CB 1.467 39.477 38.000 0.016 0.000 1.350 45 I HN 0.294 nan 8.210 nan 0.000 0.464 46 T N 0.246 114.805 114.554 0.009 0.000 2.882 46 T HA 0.174 4.520 4.350 -0.007 0.000 0.287 46 T C 0.801 175.506 174.700 0.009 0.000 1.014 46 T CA -0.674 61.430 62.100 0.007 0.000 1.049 46 T CB 1.466 70.337 68.868 0.006 0.000 1.001 46 T HN 0.413 nan 8.240 nan 0.000 0.525 47 D N 0.640 121.045 120.400 0.008 0.000 2.117 47 D HA -0.109 4.527 4.640 -0.007 0.000 0.197 47 D C 1.738 178.043 176.300 0.008 0.000 0.987 47 D CA 1.210 55.215 54.000 0.008 0.000 0.829 47 D CB -0.215 40.589 40.800 0.006 0.000 0.961 47 D HN 0.630 nan 8.370 nan 0.000 0.460 48 D N 0.511 120.915 120.400 0.007 0.000 2.123 48 D HA -0.131 4.504 4.640 -0.007 0.000 0.196 48 D C 1.972 178.277 176.300 0.008 0.000 0.992 48 D CA 1.276 55.280 54.000 0.007 0.000 0.833 48 D CB -0.077 40.727 40.800 0.006 0.000 0.954 48 D HN 0.155 nan 8.370 nan 0.000 0.455 49 A N 0.735 123.561 122.820 0.009 0.000 1.930 49 A HA -0.114 4.202 4.320 -0.007 0.000 0.217 49 A C 2.141 179.733 177.584 0.013 0.000 1.175 49 A CA 0.717 52.761 52.037 0.011 0.000 0.627 49 A CB -0.432 18.575 19.000 0.011 0.000 0.815 49 A HN 0.094 nan 8.150 nan 0.000 0.443 50 L N -0.123 121.108 121.223 0.014 0.000 2.046 50 L HA -0.120 4.216 4.340 -0.007 0.000 0.208 50 L C 2.692 179.569 176.870 0.012 0.000 1.077 50 L CA 2.375 57.225 54.840 0.015 0.000 0.747 50 L CB -1.584 40.485 42.059 0.016 0.000 0.896 50 L HN 0.358 nan 8.230 nan 0.000 0.432 51 T N -0.389 114.171 114.554 0.010 0.000 2.708 51 T HA -0.179 4.167 4.350 -0.007 0.000 0.266 51 T C 1.917 176.623 174.700 0.009 0.000 1.037 51 T CA 1.370 63.475 62.100 0.008 0.000 1.146 51 T CB -0.315 68.557 68.868 0.007 0.000 0.865 51 T HN 0.419 nan 8.240 nan 0.000 0.435 52 A N 1.241 124.066 122.820 0.009 0.000 1.972 52 A HA 0.178 4.493 4.320 -0.007 0.000 0.219 52 A C 2.490 180.080 177.584 0.011 0.000 1.169 52 A CA 1.672 53.715 52.037 0.009 0.000 0.635 52 A CB -0.826 18.180 19.000 0.009 0.000 0.810 52 A HN 0.509 nan 8.150 nan 0.000 0.446 53 A N -1.935 120.893 122.820 0.013 0.000 2.167 53 A HA 0.392 4.708 4.320 -0.007 0.000 0.214 53 A C 1.656 179.249 177.584 0.015 0.000 1.151 53 A CA 1.374 53.421 52.037 0.015 0.000 0.735 53 A CB -0.665 18.346 19.000 0.019 0.000 0.802 53 A HN 1.858 nan 8.150 nan 0.000 0.467 54 G N -2.667 106.140 108.800 0.012 0.000 2.145 54 G HA2 0.280 4.236 3.960 -0.007 0.000 0.145 54 G HA3 0.280 4.236 3.960 -0.007 0.000 0.145 54 G C 0.119 175.025 174.900 0.010 0.000 1.017 54 G CA 0.033 45.140 45.100 0.012 0.000 0.682 54 G HN 1.377 nan 8.290 nan 0.000 0.504 55 A N -0.215 122.610 122.820 0.008 0.000 2.294 55 A HA 0.921 5.237 4.320 -0.007 0.000 0.330 55 A C 0.418 178.005 177.584 0.005 0.000 1.133 55 A CA 0.263 52.302 52.037 0.004 0.000 0.836 55 A CB 1.078 20.080 19.000 0.002 0.000 1.190 55 A HN 0.676 nan 8.150 nan 0.000 0.492 56 T N 2.073 116.629 114.554 0.004 0.000 2.867 56 T HA 0.501 4.846 4.350 -0.007 0.000 0.282 56 T C -0.129 174.573 174.700 0.004 0.000 1.000 56 T CA -0.219 61.884 62.100 0.004 0.000 1.042 56 T CB 0.688 69.558 68.868 0.004 0.000 0.973 56 T HN 0.376 nan 8.240 nan 0.000 0.465 57 I N 2.467 123.040 120.570 0.005 0.000 2.336 57 I HA 0.545 4.711 4.170 -0.007 0.000 0.292 57 I C 0.443 176.563 176.117 0.005 0.000 0.991 57 I CA -0.914 60.389 61.300 0.005 0.000 1.227 57 I CB 0.770 38.773 38.000 0.006 0.000 1.366 57 I HN 0.688 nan 8.210 nan 0.000 0.466 58 A N 4.254 127.077 122.820 0.006 0.000 2.324 58 A HA 0.530 4.845 4.320 -0.007 0.000 0.330 58 A C 0.945 178.532 177.584 0.006 0.000 1.165 58 A CA -0.293 51.747 52.037 0.006 0.000 0.813 58 A CB 1.010 20.014 19.000 0.007 0.000 1.197 58 A HN 0.799 nan 8.150 nan 0.000 0.484 59 S N 0.915 116.618 115.700 0.005 0.000 2.406 59 S HA 0.022 4.487 4.470 -0.007 0.000 0.228 59 S C 0.942 175.545 174.600 0.005 0.000 1.020 59 S CA 1.332 59.535 58.200 0.005 0.000 0.965 59 S CB -0.626 62.576 63.200 0.004 0.000 0.798 59 S HN 1.448 nan 8.310 nan 0.000 0.488 60 T N -3.269 111.288 114.554 0.006 0.000 2.864 60 T HA 0.832 5.178 4.350 -0.007 0.000 0.289 60 T C 0.983 175.687 174.700 0.008 0.000 1.082 60 T CA -0.412 61.692 62.100 0.006 0.000 1.009 60 T CB 1.372 70.244 68.868 0.006 0.000 1.234 60 T HN 0.116 nan 8.240 nan 0.000 0.526 61 A N 0.571 123.396 122.820 0.009 0.000 1.898 61 A HA 0.328 4.644 4.320 -0.007 0.000 0.216 61 A C 2.546 180.138 177.584 0.013 0.000 1.181 61 A CA 1.767 53.811 52.037 0.011 0.000 0.620 61 A CB -1.511 17.495 19.000 0.010 0.000 0.819 61 A HN 1.309 nan 8.150 nan 0.000 0.442 62 A N -0.874 121.952 122.820 0.011 0.000 1.902 62 A HA -0.224 4.092 4.320 -0.007 0.000 0.217 62 A C 2.160 179.751 177.584 0.012 0.000 1.181 62 A CA 1.899 53.943 52.037 0.012 0.000 0.623 62 A CB -0.551 18.455 19.000 0.009 0.000 0.818 62 A HN 0.615 nan 8.150 nan 0.000 0.443 63 Q N -0.868 118.938 119.800 0.010 0.000 2.167 63 Q HA -0.010 4.325 4.340 -0.007 0.000 0.202 63 Q C 2.095 178.101 176.000 0.010 0.000 0.970 63 Q CA 1.317 57.125 55.803 0.009 0.000 0.855 63 Q CB -0.304 28.438 28.738 0.007 0.000 0.911 63 Q HN 0.643 nan 8.270 nan 0.000 0.438 64 A N -0.359 122.467 122.820 0.011 0.000 1.968 64 A HA -0.086 4.230 4.320 -0.007 0.000 0.217 64 A C 1.602 179.194 177.584 0.014 0.000 1.169 64 A CA 0.909 52.952 52.037 0.011 0.000 0.638 64 A CB -0.110 18.897 19.000 0.012 0.000 0.812 64 A HN 0.365 nan 8.150 nan 0.000 0.446 65 L N 0.444 121.678 121.223 0.017 0.000 2.529 65 L HA 0.024 4.360 4.340 -0.007 0.000 0.223 65 L C 2.594 179.477 176.870 0.022 0.000 1.113 65 L CA 1.451 56.305 54.840 0.022 0.000 0.861 65 L CB -0.328 41.747 42.059 0.027 0.000 1.012 65 L HN 0.522 nan 8.230 nan 0.000 0.461 66 S N -0.569 115.142 115.700 0.018 0.000 2.359 66 S HA -0.257 4.208 4.470 -0.007 0.000 0.224 66 S C 1.655 176.266 174.600 0.018 0.000 1.035 66 S CA 1.213 59.422 58.200 0.016 0.000 1.018 66 S CB -0.372 62.836 63.200 0.013 0.000 0.876 66 S HN 0.577 nan 8.310 nan 0.000 0.448 67 Q N 0.772 120.583 119.800 0.017 0.000 2.219 67 Q HA 0.515 4.851 4.340 -0.007 0.000 0.209 67 Q C 0.027 176.042 176.000 0.025 0.000 0.854 67 Q CA -0.017 55.797 55.803 0.019 0.000 0.960 67 Q CB 0.712 29.458 28.738 0.014 0.000 1.116 67 Q HN 0.655 nan 8.270 nan 0.000 0.500 68 A N 1.740 124.576 122.820 0.027 0.000 2.396 68 A HA 0.124 4.440 4.320 -0.007 0.000 0.279 68 A C 0.019 177.630 177.584 0.045 0.000 1.165 68 A CA -0.386 51.670 52.037 0.032 0.000 0.824 68 A CB 0.061 19.074 19.000 0.021 0.000 1.100 68 A HN 0.303 nan 8.150 nan 0.000 0.516 69 D N 1.431 121.867 120.400 0.060 0.000 2.339 69 D HA 0.222 4.858 4.640 -0.007 0.000 0.217 69 D C 0.125 176.485 176.300 0.099 0.000 1.050 69 D CA 0.262 54.306 54.000 0.074 0.000 0.856 69 D CB 0.317 41.157 40.800 0.067 0.000 0.922 69 D HN 0.352 nan 8.370 nan 0.000 0.518 70 V N -0.178 119.785 119.914 0.083 0.000 2.932 70 V HA 0.556 4.672 4.120 -0.007 0.000 0.307 70 V C -1.741 174.361 176.094 0.013 0.000 1.147 70 V CA -0.852 61.491 62.300 0.072 0.000 0.951 70 V CB 2.312 34.168 31.823 0.055 0.000 1.031 70 V HN -0.081 nan 8.190 nan 0.000 0.426 71 V N 5.777 125.754 119.914 0.104 0.000 2.656 71 V HA 0.621 4.737 4.120 -0.007 0.000 0.307 71 V C -1.269 175.032 176.094 0.345 0.000 1.051 71 V CA -0.574 61.805 62.300 0.132 0.000 0.893 71 V CB 2.130 34.030 31.823 0.129 0.000 0.999 71 V HN 0.883 nan 8.190 nan 0.000 0.426 72 W N 3.563 124.891 121.300 0.045 0.000 2.475 72 W HA 0.724 5.379 4.660 -0.008 0.000 0.317 72 W C 0.035 176.598 176.519 0.072 0.000 1.046 72 W CA -1.243 56.147 57.345 0.074 0.000 1.215 72 W CB 1.454 30.948 29.460 0.057 0.000 1.335 72 W HN 0.389 nan 8.180 nan 0.000 0.471 73 K N 1.324 121.886 120.400 0.270 0.000 2.480 73 K HA 0.509 4.825 4.320 -0.007 0.000 0.258 73 K C 0.267 176.901 176.600 0.057 0.000 0.990 73 K CA -0.730 55.636 56.287 0.131 0.000 0.857 73 K CB 3.120 35.677 32.500 0.094 0.000 1.384 73 K HN 0.087 nan 8.250 nan 0.000 0.446 74 V N 0.601 120.428 119.914 -0.144 0.000 2.300 74 V HA -0.065 4.051 4.120 -0.007 0.000 0.233 74 V C 0.769 176.784 176.094 -0.132 0.000 1.052 74 V CA 0.952 62.973 62.300 -0.466 0.000 1.026 74 V CB -0.185 31.291 31.823 -0.578 0.000 0.661 74 V HN 0.632 nan 8.190 nan 0.000 0.470 75 Q N 0.552 120.290 119.800 -0.104 0.000 2.256 75 Q HA 0.313 4.649 4.340 -0.007 0.000 0.232 75 Q C 0.099 176.063 176.000 -0.059 0.000 0.965 75 Q CA -0.605 55.147 55.803 -0.086 0.000 0.908 75 Q CB 0.836 29.516 28.738 -0.096 0.000 1.209 75 Q HN 0.533 nan 8.270 nan 0.000 0.489 76 R N 0.540 120.986 120.500 -0.090 0.000 2.734 76 R HA 0.214 4.550 4.340 -0.007 0.000 0.266 76 R C -2.433 173.851 176.300 -0.026 0.000 1.044 76 R CA -1.404 54.668 56.100 -0.046 0.000 1.128 76 R CB -0.678 29.583 30.300 -0.065 0.000 1.010 76 R HN 0.190 nan 8.270 nan 0.000 0.461 77 P HA -0.015 nan 4.420 nan 0.000 0.268 77 P C -0.443 176.852 177.300 -0.009 0.000 1.204 77 P CA 0.321 63.422 63.100 0.000 0.000 0.768 77 P CB 0.531 32.240 31.700 0.014 0.000 0.842 78 M N 1.874 121.468 119.600 -0.009 0.000 2.238 78 M HA 0.158 4.634 4.480 -0.007 0.000 0.347 78 M C 1.116 177.412 176.300 -0.006 0.000 1.173 78 M CA 0.347 55.641 55.300 -0.011 0.000 1.147 78 M CB 0.332 32.926 32.600 -0.010 0.000 1.547 78 M HN 0.394 nan 8.290 nan 0.000 0.455 79 T N -0.447 114.103 114.554 -0.007 0.000 2.912 79 T HA 0.582 4.928 4.350 -0.007 0.000 0.280 79 T C 1.083 175.780 174.700 -0.004 0.000 0.989 79 T CA -0.486 61.612 62.100 -0.004 0.000 0.995 79 T CB 1.346 70.210 68.868 -0.006 0.000 1.077 79 T HN 0.680 nan 8.240 nan 0.000 0.531 80 A N -0.019 122.800 122.820 -0.002 0.000 1.940 80 A HA -0.108 4.208 4.320 -0.007 0.000 0.219 80 A C 2.252 179.834 177.584 -0.003 0.000 1.176 80 A CA 1.668 53.704 52.037 -0.002 0.000 0.631 80 A CB -1.075 17.924 19.000 -0.001 0.000 0.814 80 A HN 0.962 nan 8.150 nan 0.000 0.446 81 E N 0.121 120.319 120.200 -0.004 0.000 2.153 81 E HA -0.193 4.153 4.350 -0.007 0.000 0.194 81 E C 1.581 178.177 176.600 -0.006 0.000 0.988 81 E CA 1.360 57.757 56.400 -0.005 0.000 0.811 81 E CB -0.131 29.566 29.700 -0.006 0.000 0.746 81 E HN 0.785 nan 8.360 nan 0.000 0.466 82 E N -1.499 118.697 120.200 -0.007 0.000 2.435 82 E HA 0.034 4.380 4.350 -0.007 0.000 0.195 82 E C 1.198 177.794 176.600 -0.006 0.000 1.029 82 E CA 0.407 56.802 56.400 -0.008 0.000 0.865 82 E CB 0.581 30.275 29.700 -0.010 0.000 0.833 82 E HN 0.419 nan 8.360 nan 0.000 0.510 83 G N 1.203 110.000 108.800 -0.005 0.000 3.465 83 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.196 83 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.196 83 G C 0.362 175.261 174.900 -0.003 0.000 1.170 83 G CA -0.045 45.052 45.100 -0.004 0.000 0.887 83 G HN 0.227 nan 8.290 nan 0.000 0.444 84 T N -0.362 114.190 114.554 -0.003 0.000 2.928 84 T HA 0.552 4.898 4.350 -0.007 0.000 0.296 84 T C -1.846 172.853 174.700 -0.001 0.000 1.000 84 T CA -0.356 61.743 62.100 -0.001 0.000 0.989 84 T CB 2.651 71.518 68.868 -0.001 0.000 1.005 84 T HN 0.072 nan 8.240 nan 0.000 0.442 85 D N 2.077 122.478 120.400 0.001 0.000 2.435 85 D HA 0.169 4.804 4.640 -0.007 0.000 0.230 85 D C 0.972 177.275 176.300 0.005 0.000 1.215 85 D CA -0.287 53.715 54.000 0.002 0.000 0.947 85 D CB 0.603 41.404 40.800 0.003 0.000 1.048 85 D HN 0.649 nan 8.370 nan 0.000 0.512 86 E N 1.480 121.684 120.200 0.006 0.000 2.216 86 E HA -0.065 4.280 4.350 -0.007 0.000 0.192 86 E C 1.983 178.592 176.600 0.015 0.000 0.988 86 E CA 0.351 56.757 56.400 0.010 0.000 0.834 86 E CB 0.494 30.200 29.700 0.010 0.000 0.772 86 E HN 0.312 nan 8.360 nan 0.000 0.479 87 V N 1.709 121.631 119.914 0.013 0.000 2.392 87 V HA -0.293 3.822 4.120 -0.007 0.000 0.249 87 V C 2.367 178.471 176.094 0.016 0.000 1.059 87 V CA 1.929 64.238 62.300 0.016 0.000 1.051 87 V CB -0.671 31.158 31.823 0.011 0.000 0.658 87 V HN 0.309 nan 8.190 nan 0.000 0.455 88 A N -0.392 122.435 122.820 0.012 0.000 2.015 88 A HA -0.074 4.241 4.320 -0.007 0.000 0.219 88 A C 2.154 179.746 177.584 0.014 0.000 1.163 88 A CA 1.378 53.422 52.037 0.012 0.000 0.646 88 A CB -0.419 18.586 19.000 0.009 0.000 0.806 88 A HN 0.545 nan 8.150 nan 0.000 0.448 89 L N -0.385 120.847 121.223 0.015 0.000 2.156 89 L HA 0.049 4.385 4.340 -0.007 0.000 0.208 89 L C 0.508 177.391 176.870 0.022 0.000 1.095 89 L CA 0.149 55.000 54.840 0.017 0.000 0.770 89 L CB -0.537 41.532 42.059 0.017 0.000 0.914 89 L HN 0.266 nan 8.230 nan 0.000 0.439 90 I N 1.167 121.753 120.570 0.026 0.000 2.618 90 I HA -0.051 4.115 4.170 -0.007 0.000 0.284 90 I C 0.864 176.999 176.117 0.030 0.000 1.146 90 I CA 0.172 61.492 61.300 0.034 0.000 1.425 90 I CB 0.432 38.457 38.000 0.042 0.000 1.383 90 I HN 0.086 nan 8.210 nan 0.000 0.562 91 K N 6.337 126.756 120.400 0.032 0.000 2.436 91 K HA 0.069 4.384 4.320 -0.007 0.000 0.275 91 K C -0.121 176.497 176.600 0.031 0.000 0.999 91 K CA -0.299 56.005 56.287 0.029 0.000 0.980 91 K CB 0.522 33.039 32.500 0.030 0.000 0.919 91 K HN 0.503 nan 8.250 nan 0.000 0.484 92 E N 1.198 121.414 120.200 0.025 0.000 2.414 92 E HA 0.021 4.367 4.350 -0.007 0.000 0.263 92 E C 0.776 177.394 176.600 0.029 0.000 1.000 92 E CA 0.859 57.273 56.400 0.024 0.000 0.914 92 E CB 0.484 30.195 29.700 0.019 0.000 0.948 92 E HN 0.920 nan 8.360 nan 0.000 0.444 93 G N 1.985 110.804 108.800 0.032 0.000 2.241 93 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.244 93 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.244 93 G C 0.507 175.439 174.900 0.054 0.000 0.998 93 G CA -0.036 45.086 45.100 0.038 0.000 0.621 93 G HN 0.823 nan 8.290 nan 0.000 0.519 94 A N -0.160 122.696 122.820 0.059 0.000 2.429 94 A HA 0.655 4.971 4.320 -0.007 0.000 0.242 94 A C 0.876 178.525 177.584 0.109 0.000 1.088 94 A CA 0.701 52.787 52.037 0.081 0.000 0.784 94 A CB 0.591 19.635 19.000 0.075 0.000 1.038 94 A HN 1.969 nan 8.150 nan 0.000 0.501 95 V N 0.689 120.695 119.914 0.153 0.000 2.435 95 V HA 0.687 4.802 4.120 -0.007 0.000 0.290 95 V C -0.370 175.876 176.094 0.253 0.000 1.030 95 V CA -0.815 61.624 62.300 0.231 0.000 0.881 95 V CB 1.183 33.205 31.823 0.332 0.000 0.983 95 V HN 0.841 nan 8.190 nan 0.000 0.445 96 L N 6.906 128.289 121.223 0.265 0.000 2.313 96 L HA 0.646 4.982 4.340 -0.007 0.000 0.283 96 L C -0.717 176.359 176.870 0.344 0.000 1.013 96 L CA -0.596 54.398 54.840 0.257 0.000 0.816 96 L CB 1.789 43.943 42.059 0.158 0.000 1.236 96 L HN 0.814 nan 8.230 nan 0.000 0.419 97 M N 6.616 126.435 119.600 0.366 0.000 2.134 97 M HA 0.452 4.928 4.480 -0.007 0.000 0.310 97 M C -0.690 175.709 176.300 0.164 0.000 0.966 97 M CA -0.535 54.934 55.300 0.282 0.000 0.922 97 M CB 1.490 34.257 32.600 0.278 0.000 1.537 97 M HN 0.740 nan 8.290 nan 0.000 0.424 98 C N -0.582 118.798 119.300 0.132 0.000 3.295 98 C HA 0.389 4.845 4.460 -0.007 0.000 0.341 98 C C -0.388 174.729 174.990 0.212 0.000 1.418 98 C CA -1.019 58.112 59.018 0.189 0.000 1.240 98 C CB 1.681 29.518 27.740 0.162 0.000 1.562 98 C HN 0.997 nan 8.230 nan 0.000 0.457 99 H N 1.257 120.453 119.070 0.210 0.000 3.291 99 H HA 0.279 4.831 4.556 -0.006 0.000 0.256 99 H C 0.384 175.753 175.328 0.069 0.000 1.315 99 H CA -0.119 56.017 56.048 0.147 0.000 1.521 99 H CB 0.592 30.495 29.762 0.235 0.000 1.621 99 H HN 0.653 nan 8.280 nan 0.000 0.498 100 L N 4.504 125.765 121.223 0.062 0.000 2.354 100 L HA 0.210 4.545 4.340 -0.007 0.000 0.212 100 L C 1.687 178.513 176.870 -0.074 0.000 1.091 100 L CA 1.398 56.227 54.840 -0.018 0.000 0.828 100 L CB 0.007 42.081 42.059 0.026 0.000 0.973 100 L HN 0.956 nan 8.230 nan 0.000 0.461 101 G N -0.487 108.282 108.800 -0.052 0.000 2.323 101 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.292 101 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.292 101 G C 1.156 176.051 174.900 -0.009 0.000 1.040 101 G CA 0.735 45.812 45.100 -0.038 0.000 0.942 101 G HN 0.737 nan 8.290 nan 0.000 0.506 102 A N -0.873 121.958 122.820 0.017 0.000 1.940 102 A HA 0.117 4.432 4.320 -0.007 0.000 0.219 102 A C 2.410 180.010 177.584 0.027 0.000 1.176 102 A CA 2.029 54.081 52.037 0.025 0.000 0.631 102 A CB -0.176 18.855 19.000 0.052 0.000 0.814 102 A HN 0.826 nan 8.150 nan 0.000 0.446 103 L N 0.027 121.273 121.223 0.038 0.000 2.141 103 L HA -0.081 4.255 4.340 -0.007 0.000 0.209 103 L C 2.488 179.362 176.870 0.006 0.000 1.094 103 L CA 2.315 57.172 54.840 0.029 0.000 0.763 103 L CB -0.735 41.349 42.059 0.041 0.000 0.908 103 L HN 0.644 nan 8.230 nan 0.000 0.437 104 T N -5.103 109.452 114.554 0.001 0.000 3.085 104 T HA 0.202 4.548 4.350 -0.007 0.000 0.264 104 T C 0.586 175.278 174.700 -0.013 0.000 1.019 104 T CA -0.281 61.815 62.100 -0.007 0.000 0.910 104 T CB -0.185 68.679 68.868 -0.006 0.000 1.059 104 T HN 0.119 nan 8.240 nan 0.000 0.542 105 N N 1.419 120.111 118.700 -0.014 0.000 2.752 105 N HA 0.288 5.024 4.740 -0.007 0.000 0.260 105 N C 0.454 175.956 175.510 -0.014 0.000 1.562 105 N CA -0.289 52.751 53.050 -0.018 0.000 0.788 105 N CB 1.467 39.938 38.487 -0.027 0.000 1.192 105 N HN 0.198 nan 8.380 nan 0.000 0.503 106 R N 1.100 121.592 120.500 -0.014 0.000 2.115 106 R HA 0.012 4.347 4.340 -0.007 0.000 0.230 106 R C -0.783 175.509 176.300 -0.013 0.000 1.111 106 R CA 1.067 57.158 56.100 -0.014 0.000 0.976 106 R CB -0.344 29.946 30.300 -0.018 0.000 0.870 106 R HN 0.205 nan 8.270 nan 0.000 0.445 107 P HA -0.190 nan 4.420 nan 0.000 0.216 107 P C 1.358 178.652 177.300 -0.010 0.000 1.153 107 P CA 0.998 64.091 63.100 -0.011 0.000 0.858 107 P CB -0.017 31.676 31.700 -0.011 0.000 0.789 108 V N -0.617 119.291 119.914 -0.011 0.000 2.626 108 V HA -0.156 3.960 4.120 -0.007 0.000 0.252 108 V C 2.096 178.186 176.094 -0.006 0.000 1.067 108 V CA 1.565 63.860 62.300 -0.009 0.000 1.081 108 V CB -0.747 31.068 31.823 -0.013 0.000 0.686 108 V HN -0.102 nan 8.190 nan 0.000 0.468 109 V N -0.292 119.617 119.914 -0.008 0.000 2.358 109 V HA -0.137 3.978 4.120 -0.007 0.000 0.246 109 V C 2.653 178.742 176.094 -0.009 0.000 1.047 109 V CA 2.087 64.382 62.300 -0.008 0.000 1.035 109 V CB -0.600 31.218 31.823 -0.008 0.000 0.658 109 V HN 0.530 nan 8.190 nan 0.000 0.452 110 E N 0.154 120.349 120.200 -0.010 0.000 2.107 110 E HA -0.116 4.230 4.350 -0.007 0.000 0.191 110 E C 2.346 178.943 176.600 -0.006 0.000 0.982 110 E CA 1.304 57.698 56.400 -0.009 0.000 0.809 110 E CB -0.220 29.474 29.700 -0.010 0.000 0.756 110 E HN 0.530 nan 8.360 nan 0.000 0.459 111 A N 1.052 123.869 122.820 -0.004 0.000 1.902 111 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 111 A C 2.356 179.941 177.584 0.001 0.000 1.181 111 A CA 1.117 53.153 52.037 -0.001 0.000 0.623 111 A CB -0.696 18.303 19.000 -0.001 0.000 0.818 111 A HN 0.209 nan 8.150 nan 0.000 0.443 112 L N -0.747 120.477 121.223 0.001 0.000 2.093 112 L HA -0.149 4.187 4.340 -0.007 0.000 0.208 112 L C 2.747 179.617 176.870 -0.000 0.000 1.085 112 L CA 1.693 56.535 54.840 0.004 0.000 0.755 112 L CB -0.841 41.221 42.059 0.004 0.000 0.904 112 L HN 0.343 nan 8.230 nan 0.000 0.435 113 T N -0.667 113.883 114.554 -0.005 0.000 2.788 113 T HA -0.183 4.162 4.350 -0.007 0.000 0.268 113 T C 1.880 176.578 174.700 -0.003 0.000 1.044 113 T CA 1.137 63.233 62.100 -0.007 0.000 1.139 113 T CB -0.099 68.763 68.868 -0.010 0.000 0.867 113 T HN 0.266 nan 8.240 nan 0.000 0.454 114 K N 0.670 121.069 120.400 -0.001 0.000 2.209 114 K HA 0.031 4.347 4.320 -0.007 0.000 0.204 114 K C 1.946 178.548 176.600 0.004 0.000 1.048 114 K CA 0.827 57.115 56.287 0.001 0.000 0.940 114 K CB 0.010 32.510 32.500 0.000 0.000 0.729 114 K HN 0.210 nan 8.250 nan 0.000 0.451 115 R N 0.575 121.079 120.500 0.006 0.000 2.466 115 R HA 0.120 4.455 4.340 -0.007 0.000 0.279 115 R C -0.324 175.983 176.300 0.012 0.000 0.976 115 R CA 0.023 56.129 56.100 0.010 0.000 1.081 115 R CB 0.274 30.582 30.300 0.013 0.000 1.215 115 R HN 0.072 nan 8.270 nan 0.000 0.546 116 K N 0.393 120.798 120.400 0.009 0.000 3.160 116 K HA -0.186 4.130 4.320 -0.007 0.000 0.280 116 K C -0.367 176.242 176.600 0.014 0.000 1.154 116 K CA 0.781 57.074 56.287 0.010 0.000 0.822 116 K CB -1.666 30.842 32.500 0.013 0.000 1.239 116 K HN 0.306 nan 8.250 nan 0.000 0.489 117 I N 1.709 122.287 120.570 0.013 0.000 2.371 117 I HA 0.031 4.197 4.170 -0.007 0.000 0.290 117 I C 0.776 176.893 176.117 -0.000 0.000 1.028 117 I CA -0.181 61.132 61.300 0.022 0.000 1.345 117 I CB 1.247 39.264 38.000 0.029 0.000 1.407 117 I HN -0.045 nan 8.210 nan 0.000 0.501 118 T N 6.543 121.101 114.554 0.006 0.000 2.738 118 T HA 0.412 4.758 4.350 -0.007 0.000 0.294 118 T C 0.214 174.841 174.700 -0.121 0.000 0.914 118 T CA -0.439 61.618 62.100 -0.072 0.000 1.052 118 T CB 0.408 69.269 68.868 -0.011 0.000 0.897 118 T HN 0.675 nan 8.240 nan 0.000 0.522 119 A N 4.134 126.828 122.820 -0.209 0.000 2.292 119 A HA 0.683 4.999 4.320 -0.007 0.000 0.319 119 A C -1.066 176.340 177.584 -0.296 0.000 1.206 119 A CA -0.686 51.273 52.037 -0.130 0.000 0.835 119 A CB 0.505 19.478 19.000 -0.045 0.000 1.164 119 A HN 0.826 nan 8.150 nan 0.000 0.505 120 Y N 1.418 121.764 120.300 0.077 0.000 2.356 120 Y HA 0.500 5.046 4.550 -0.007 0.000 0.334 120 Y C 0.639 176.514 175.900 -0.042 0.000 0.958 120 Y CA -0.323 57.801 58.100 0.040 0.000 1.196 120 Y CB 1.883 40.423 38.460 0.134 0.000 1.137 120 Y HN 0.784 nan 8.280 nan 0.000 0.485 121 A N 4.961 127.808 122.820 0.045 0.000 2.316 121 A HA 0.302 4.618 4.320 -0.007 0.000 0.311 121 A C 0.900 178.438 177.584 -0.078 0.000 1.339 121 A CA -0.530 51.509 52.037 0.004 0.000 0.960 121 A CB 0.220 19.227 19.000 0.011 0.000 1.152 121 A HN 0.855 nan 8.150 nan 0.000 0.547 122 M N 1.659 121.194 119.600 -0.108 0.000 2.296 122 M HA -0.101 4.375 4.480 -0.007 0.000 0.265 122 M C 2.080 178.273 176.300 -0.178 0.000 1.064 122 M CA 1.287 56.435 55.300 -0.254 0.000 1.109 122 M CB -0.838 31.572 32.600 -0.318 0.000 1.396 122 M HN 0.947 nan 8.290 nan 0.000 0.430 123 E N 0.891 121.059 120.200 -0.054 0.000 2.338 123 E HA -0.141 4.205 4.350 -0.007 0.000 0.197 123 E C 1.414 177.989 176.600 -0.042 0.000 1.007 123 E CA 0.918 57.298 56.400 -0.034 0.000 0.849 123 E CB -0.668 29.080 29.700 0.080 0.000 0.774 123 E HN 0.501 nan 8.360 nan 0.000 0.506 124 L N 0.891 122.076 121.223 -0.063 0.000 2.653 124 L HA 0.237 4.573 4.340 -0.007 0.000 0.232 124 L C 0.911 177.728 176.870 -0.089 0.000 1.169 124 L CA -0.603 54.191 54.840 -0.076 0.000 0.951 124 L CB -0.323 41.668 42.059 -0.114 0.000 1.181 124 L HN 0.053 nan 8.230 nan 0.000 0.460 125 M N 2.731 122.269 119.600 -0.103 0.000 2.269 125 M HA 0.150 4.626 4.480 -0.007 0.000 0.350 125 M C -1.963 174.317 176.300 -0.035 0.000 1.429 125 M CA -1.567 53.676 55.300 -0.095 0.000 1.063 125 M CB 0.073 32.595 32.600 -0.130 0.000 1.841 125 M HN -0.172 nan 8.290 nan 0.000 0.455 126 P HA 0.080 nan 4.420 nan 0.000 0.272 126 P C -0.945 176.362 177.300 0.012 0.000 1.223 126 P CA -0.086 63.020 63.100 0.009 0.000 0.784 126 P CB 0.405 32.114 31.700 0.016 0.000 0.923 127 R N 2.869 123.383 120.500 0.023 0.000 3.710 127 R HA 0.297 4.632 4.340 -0.007 0.000 0.201 127 R C 0.340 176.632 176.300 -0.015 0.000 1.641 127 R CA -0.133 55.966 56.100 -0.002 0.000 1.390 127 R CB -1.418 28.878 30.300 -0.006 0.000 1.341 127 R HN 0.561 nan 8.270 nan 0.000 0.728 128 I N -3.000 117.563 120.570 -0.012 0.000 2.785 128 I HA 0.389 4.554 4.170 -0.007 0.000 0.302 128 I C 1.025 177.131 176.117 -0.017 0.000 1.069 128 I CA -0.910 60.383 61.300 -0.012 0.000 1.045 128 I CB 2.184 40.185 38.000 0.002 0.000 1.236 128 I HN -0.131 nan 8.210 nan 0.000 0.429 129 S N 1.922 117.611 115.700 -0.019 0.000 2.370 129 S HA -0.170 4.296 4.470 -0.007 0.000 0.226 129 S C 1.770 176.360 174.600 -0.017 0.000 1.033 129 S CA 2.000 60.187 58.200 -0.022 0.000 1.011 129 S CB -0.456 62.732 63.200 -0.021 0.000 0.852 129 S HN 0.819 nan 8.310 nan 0.000 0.457 130 R N 1.315 121.810 120.500 -0.009 0.000 2.285 130 R HA 0.193 4.528 4.340 -0.007 0.000 0.213 130 R C 1.595 177.896 176.300 0.002 0.000 1.068 130 R CA 1.088 57.185 56.100 -0.005 0.000 1.004 130 R CB -0.272 30.028 30.300 -0.001 0.000 0.873 130 R HN 0.305 nan 8.270 nan 0.000 0.467 131 A N 0.858 123.679 122.820 0.002 0.000 2.345 131 A HA 0.103 4.419 4.320 -0.007 0.000 0.225 131 A C 1.618 179.189 177.584 -0.022 0.000 1.243 131 A CA -0.286 51.754 52.037 0.005 0.000 0.875 131 A CB 0.057 19.065 19.000 0.014 0.000 0.929 131 A HN 0.355 nan 8.150 nan 0.000 0.502 132 Q N 0.317 120.101 119.800 -0.028 0.000 2.124 132 Q HA -0.170 4.165 4.340 -0.007 0.000 0.202 132 Q C 2.274 178.245 176.000 -0.048 0.000 0.977 132 Q CA 1.844 57.622 55.803 -0.040 0.000 0.850 132 Q CB -0.225 28.491 28.738 -0.036 0.000 0.901 132 Q HN 0.831 nan 8.270 nan 0.000 0.429 133 S N -0.243 115.435 115.700 -0.037 0.000 2.474 133 S HA -0.071 4.394 4.470 -0.007 0.000 0.235 133 S C 1.686 176.250 174.600 -0.060 0.000 0.997 133 S CA 0.831 59.006 58.200 -0.041 0.000 0.949 133 S CB -0.078 63.108 63.200 -0.024 0.000 0.766 133 S HN 0.299 nan 8.310 nan 0.000 0.517 134 M N 1.011 120.575 119.600 -0.059 0.000 2.371 134 M HA 0.301 4.777 4.480 -0.007 0.000 0.246 134 M C -0.045 176.149 176.300 -0.178 0.000 1.103 134 M CA -0.094 55.151 55.300 -0.091 0.000 1.010 134 M CB 0.100 32.700 32.600 0.001 0.000 1.457 134 M HN 0.050 nan 8.290 nan 0.000 0.486 135 D N 2.075 122.387 120.400 -0.146 0.000 2.352 135 D HA 0.111 4.747 4.640 -0.007 0.000 0.245 135 D C 1.016 177.196 176.300 -0.201 0.000 1.224 135 D CA -0.086 53.820 54.000 -0.156 0.000 0.879 135 D CB 0.674 41.417 40.800 -0.095 0.000 1.057 135 D HN 0.423 nan 8.370 nan 0.000 0.491 136 I N 1.200 121.599 120.570 -0.285 0.000 2.676 136 I HA -0.094 4.072 4.170 -0.007 0.000 0.259 136 I C 1.677 177.684 176.117 -0.183 0.000 1.194 136 I CA 0.384 61.485 61.300 -0.332 0.000 1.473 136 I CB -0.109 37.565 38.000 -0.544 0.000 1.096 136 I HN 0.271 nan 8.210 nan 0.000 0.443 137 L N 1.500 122.635 121.223 -0.146 0.000 2.056 137 L HA -0.144 4.191 4.340 -0.007 0.000 0.207 137 L C 3.010 179.854 176.870 -0.043 0.000 1.078 137 L CA 1.807 56.596 54.840 -0.086 0.000 0.749 137 L CB -0.663 41.372 42.059 -0.039 0.000 0.901 137 L HN 0.511 nan 8.230 nan 0.000 0.433 138 S N -0.844 114.829 115.700 -0.045 0.000 2.387 138 S HA -0.151 4.315 4.470 -0.007 0.000 0.226 138 S C 2.193 176.777 174.600 -0.025 0.000 1.026 138 S CA 0.898 59.082 58.200 -0.027 0.000 0.972 138 S CB -0.517 62.662 63.200 -0.034 0.000 0.814 138 S HN 0.505 nan 8.310 nan 0.000 0.477 139 S N 1.695 117.367 115.700 -0.045 0.000 2.368 139 S HA -0.132 4.334 4.470 -0.007 0.000 0.225 139 S C 2.030 176.631 174.600 0.002 0.000 1.030 139 S CA 0.906 59.087 58.200 -0.031 0.000 0.999 139 S CB -0.586 62.580 63.200 -0.057 0.000 0.844 139 S HN 0.473 nan 8.310 nan 0.000 0.459 140 Q N 1.616 121.422 119.800 0.009 0.000 2.123 140 Q HA 0.050 4.386 4.340 -0.007 0.000 0.196 140 Q C 2.769 178.790 176.000 0.035 0.000 0.958 140 Q CA 1.662 57.487 55.803 0.037 0.000 0.841 140 Q CB -0.914 27.853 28.738 0.048 0.000 0.915 140 Q HN 0.824 nan 8.270 nan 0.000 0.455 141 S N 0.923 116.638 115.700 0.024 0.000 2.402 141 S HA -0.156 4.310 4.470 -0.007 0.000 0.229 141 S C 1.750 176.379 174.600 0.049 0.000 1.021 141 S CA 1.274 59.497 58.200 0.038 0.000 0.974 141 S CB -0.340 62.881 63.200 0.035 0.000 0.800 141 S HN 0.362 nan 8.310 nan 0.000 0.484 142 N N 1.829 120.552 118.700 0.038 0.000 2.069 142 N HA -0.039 4.697 4.740 -0.007 0.000 0.191 142 N C 1.640 177.193 175.510 0.072 0.000 1.031 142 N CA 1.822 54.899 53.050 0.045 0.000 0.852 142 N CB -0.584 37.916 38.487 0.022 0.000 1.018 142 N HN 0.499 nan 8.380 nan 0.000 0.423 143 L N -0.516 120.747 121.223 0.066 0.000 2.217 143 L HA 0.040 4.375 4.340 -0.007 0.000 0.211 143 L C 2.374 179.334 176.870 0.150 0.000 1.107 143 L CA 0.878 55.777 54.840 0.100 0.000 0.783 143 L CB -0.514 41.580 42.059 0.059 0.000 0.919 143 L HN 0.264 nan 8.230 nan 0.000 0.442 144 A N 0.330 123.211 122.820 0.102 0.000 1.969 144 A HA -0.070 4.246 4.320 -0.007 0.000 0.218 144 A C 2.383 180.022 177.584 0.092 0.000 1.169 144 A CA 1.488 53.579 52.037 0.091 0.000 0.635 144 A CB -0.966 18.076 19.000 0.069 0.000 0.810 144 A HN 0.423 nan 8.150 nan 0.000 0.445 145 G N -1.245 107.615 108.800 0.101 0.000 2.404 145 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.215 145 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.215 145 G C 1.530 176.494 174.900 0.107 0.000 1.174 145 G CA 1.239 46.397 45.100 0.096 0.000 0.780 145 G HN 0.615 nan 8.290 nan 0.000 0.537 146 Y N 1.643 121.959 120.300 0.026 0.000 2.097 146 Y HA -0.186 4.360 4.550 -0.007 0.000 0.282 146 Y C 2.898 178.806 175.900 0.015 0.000 1.152 146 Y CA 2.415 60.526 58.100 0.018 0.000 1.136 146 Y CB -0.280 38.185 38.460 0.008 0.000 0.975 146 Y HN 0.149 nan 8.280 nan 0.000 0.498 147 R N 1.075 121.556 120.500 -0.032 0.000 2.120 147 R HA -0.102 4.234 4.340 -0.007 0.000 0.234 147 R C 2.271 178.497 176.300 -0.123 0.000 1.123 147 R CA 1.415 57.436 56.100 -0.132 0.000 0.975 147 R CB -1.075 29.256 30.300 0.052 0.000 0.866 147 R HN 0.510 nan 8.270 nan 0.000 0.446 148 A N -0.419 122.375 122.820 -0.044 0.000 1.908 148 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 148 A C 2.259 179.827 177.584 -0.028 0.000 1.181 148 A CA 1.848 53.883 52.037 -0.003 0.000 0.627 148 A CB -0.654 18.366 19.000 0.033 0.000 0.818 148 A HN 0.185 nan 8.150 nan 0.000 0.445 149 V N 0.489 120.348 119.914 -0.091 0.000 2.358 149 V HA -0.202 3.914 4.120 -0.007 0.000 0.246 149 V C 2.405 178.374 176.094 -0.208 0.000 1.047 149 V CA 1.542 63.785 62.300 -0.096 0.000 1.035 149 V CB -0.625 31.134 31.823 -0.108 0.000 0.658 149 V HN 0.507 nan 8.190 nan 0.000 0.452 150 I N 0.317 120.690 120.570 -0.328 0.000 2.226 150 I HA -0.177 3.988 4.170 -0.007 0.000 0.245 150 I C 2.260 178.325 176.117 -0.087 0.000 1.100 150 I CA 1.576 62.707 61.300 -0.282 0.000 1.374 150 I CB -1.269 36.500 38.000 -0.385 0.000 1.057 150 I HN 0.330 nan 8.210 nan 0.000 0.413 151 D N 0.949 121.322 120.400 -0.045 0.000 2.144 151 D HA -0.100 4.536 4.640 -0.007 0.000 0.200 151 D C 2.285 178.673 176.300 0.146 0.000 0.978 151 D CA 1.473 55.519 54.000 0.076 0.000 0.833 151 D CB -0.394 40.475 40.800 0.114 0.000 0.961 151 D HN 0.355 nan 8.370 nan 0.000 0.470 152 G N 0.855 109.717 108.800 0.103 0.000 2.421 152 G HA2 -0.192 3.763 3.960 -0.007 0.000 0.216 152 G HA3 -0.192 3.763 3.960 -0.007 0.000 0.216 152 G C 1.734 176.784 174.900 0.250 0.000 1.171 152 G CA 1.295 46.486 45.100 0.151 0.000 0.775 152 G HN 0.384 nan 8.290 nan 0.000 0.543 153 A N -0.195 122.729 122.820 0.173 0.000 1.940 153 A HA -0.073 4.242 4.320 -0.007 0.000 0.219 153 A C 2.227 179.945 177.584 0.223 0.000 1.176 153 A CA 1.766 53.910 52.037 0.178 0.000 0.631 153 A CB -0.662 18.146 19.000 -0.319 0.000 0.814 153 A HN 0.499 nan 8.150 nan 0.000 0.446 154 Y N 0.517 120.856 120.300 0.065 0.000 2.242 154 Y HA -0.124 4.422 4.550 -0.008 0.000 0.291 154 Y C 2.125 178.090 175.900 0.108 0.000 1.137 154 Y CA 1.952 60.090 58.100 0.065 0.000 1.181 154 Y CB 0.137 38.618 38.460 0.036 0.000 0.989 154 Y HN 0.308 nan 8.280 nan 0.000 0.527 155 E N -0.466 119.890 120.200 0.261 0.000 2.371 155 E HA -0.073 4.273 4.350 -0.007 0.000 0.194 155 E C -0.247 176.478 176.600 0.208 0.000 1.012 155 E CA 0.139 56.653 56.400 0.190 0.000 0.860 155 E CB -0.301 29.525 29.700 0.209 0.000 0.811 155 E HN 0.214 nan 8.360 nan 0.000 0.502 156 F N 1.245 121.232 119.950 0.062 0.000 2.427 156 F HA 0.331 4.854 4.527 -0.007 0.000 0.352 156 F C 1.012 176.827 175.800 0.025 0.000 1.100 156 F CA -1.211 56.830 58.000 0.068 0.000 1.191 156 F CB 1.139 40.234 39.000 0.160 0.000 1.128 156 F HN -0.168 nan 8.300 nan 0.000 0.533 157 A N 6.851 129.506 122.820 -0.274 0.000 2.302 157 A HA 0.276 4.591 4.320 -0.007 0.000 0.219 157 A C 0.857 178.142 177.584 -0.497 0.000 1.243 157 A CA -0.008 51.843 52.037 -0.310 0.000 0.856 157 A CB -0.326 18.565 19.000 -0.182 0.000 0.893 157 A HN 0.725 nan 8.150 nan 0.000 0.491 158 R N -1.587 118.327 120.500 -0.976 0.000 2.939 158 R HA 0.710 5.046 4.340 -0.007 0.000 0.254 158 R C -0.345 175.759 176.300 -0.326 0.000 1.123 158 R CA -0.403 55.267 56.100 -0.716 0.000 1.020 158 R CB 1.580 31.326 30.300 -0.924 0.000 1.206 158 R HN 0.211 nan 8.270 nan 0.000 0.491 159 A N 0.523 123.298 122.820 -0.075 0.000 2.293 159 A HA 0.356 4.672 4.320 -0.007 0.000 0.302 159 A C 0.065 177.833 177.584 0.307 0.000 1.119 159 A CA -0.348 51.770 52.037 0.135 0.000 0.823 159 A CB 0.203 19.250 19.000 0.077 0.000 1.097 159 A HN 0.661 nan 8.150 nan 0.000 0.491 160 F N 1.114 121.140 119.950 0.127 0.000 2.098 160 F HA 0.073 4.595 4.527 -0.008 0.000 0.294 160 F C -1.142 174.711 175.800 0.088 0.000 1.107 160 F CA 0.727 58.809 58.000 0.136 0.000 1.234 160 F CB -0.696 38.367 39.000 0.105 0.000 1.002 160 F HN 0.312 nan 8.300 nan 0.000 0.472 161 P HA 0.057 nan 4.420 nan 0.000 0.281 161 P C -0.323 177.028 177.300 0.086 0.000 1.249 161 P CA -0.372 62.812 63.100 0.140 0.000 0.810 161 P CB 0.835 32.607 31.700 0.120 0.000 1.008 162 M N 3.122 122.757 119.600 0.060 0.000 2.219 162 M HA 0.228 4.704 4.480 -0.007 0.000 0.353 162 M C -0.773 175.549 176.300 0.037 0.000 1.304 162 M CA 0.716 56.040 55.300 0.039 0.000 1.115 162 M CB -0.256 32.361 32.600 0.029 0.000 1.664 162 M HN 0.287 nan 8.290 nan 0.000 0.459 163 M N 5.727 125.345 119.600 0.029 0.000 2.165 163 M HA 0.352 4.828 4.480 -0.007 0.000 0.283 163 M C -1.341 174.969 176.300 0.016 0.000 0.978 163 M CA -0.507 54.807 55.300 0.023 0.000 0.948 163 M CB 2.202 34.816 32.600 0.024 0.000 1.599 163 M HN 0.653 nan 8.290 nan 0.000 0.450 164 M N 2.857 122.465 119.600 0.014 0.000 2.188 164 M HA 0.364 4.839 4.480 -0.007 0.000 0.354 164 M C 0.304 176.609 176.300 0.009 0.000 1.342 164 M CA 0.351 55.657 55.300 0.010 0.000 1.117 164 M CB 0.973 33.578 32.600 0.009 0.000 1.670 164 M HN 0.710 nan 8.290 nan 0.000 0.466 165 T N 0.186 114.743 114.554 0.006 0.000 2.865 165 T HA 0.766 5.111 4.350 -0.007 0.000 0.294 165 T C 0.751 175.452 174.700 0.003 0.000 1.119 165 T CA -0.483 61.620 62.100 0.005 0.000 1.007 165 T CB 1.376 70.246 68.868 0.004 0.000 1.225 165 T HN 0.552 nan 8.240 nan 0.000 0.515 166 A N 0.735 123.556 122.820 0.002 0.000 1.972 166 A HA 0.303 4.618 4.320 -0.007 0.000 0.219 166 A C 2.359 179.943 177.584 -0.000 0.000 1.169 166 A CA 1.768 53.806 52.037 0.001 0.000 0.635 166 A CB -1.336 17.664 19.000 0.001 0.000 0.810 166 A HN 1.424 nan 8.150 nan 0.000 0.446 167 A N -1.576 121.243 122.820 -0.001 0.000 2.238 167 A HA 0.477 4.792 4.320 -0.007 0.000 0.208 167 A C 1.247 178.829 177.584 -0.003 0.000 1.177 167 A CA 1.253 53.288 52.037 -0.003 0.000 0.804 167 A CB -0.929 18.069 19.000 -0.005 0.000 0.823 167 A HN 2.041 nan 8.150 nan 0.000 0.482 168 G N -2.280 106.519 108.800 -0.001 0.000 2.408 168 G HA2 0.149 4.104 3.960 -0.007 0.000 0.682 168 G HA3 0.149 4.104 3.960 -0.007 0.000 0.682 168 G C -0.510 174.390 174.900 0.000 0.000 1.303 168 G CA -0.455 44.644 45.100 -0.001 0.000 0.966 168 G HN 0.435 nan 8.290 nan 0.000 0.560 169 T N 0.540 115.095 114.554 0.001 0.000 2.771 169 T HA 0.521 4.866 4.350 -0.007 0.000 0.291 169 T C 0.730 175.431 174.700 0.003 0.000 0.954 169 T CA 0.370 62.473 62.100 0.004 0.000 1.045 169 T CB 1.251 70.121 68.868 0.005 0.000 0.917 169 T HN 1.823 nan 8.240 nan 0.000 0.484 170 V N 4.924 124.841 119.914 0.005 0.000 2.432 170 V HA 0.550 4.666 4.120 -0.007 0.000 0.271 170 V C -2.410 173.691 176.094 0.012 0.000 1.046 170 V CA -2.210 60.092 62.300 0.004 0.000 0.945 170 V CB 0.664 32.488 31.823 0.003 0.000 0.992 170 V HN 0.584 nan 8.190 nan 0.000 0.471 171 P HA 0.406 nan 4.420 nan 0.000 0.276 171 P C -2.794 174.518 177.300 0.020 0.000 1.244 171 P CA -1.839 61.269 63.100 0.013 0.000 0.801 171 P CB 0.309 32.014 31.700 0.009 0.000 1.006 172 P HA 0.114 nan 4.420 nan 0.000 0.272 172 P C -0.342 176.945 177.300 -0.021 0.000 1.223 172 P CA -0.055 63.050 63.100 0.009 0.000 0.784 172 P CB 0.289 31.991 31.700 0.003 0.000 0.923 173 A N 3.795 126.568 122.820 -0.078 0.000 2.407 173 A HA 0.277 4.593 4.320 -0.007 0.000 0.248 173 A C 0.363 177.807 177.584 -0.233 0.000 1.082 173 A CA -0.371 51.555 52.037 -0.186 0.000 0.785 173 A CB -0.020 18.673 19.000 -0.513 0.000 1.020 173 A HN 0.468 nan 8.150 nan 0.000 0.489 174 R N 1.153 121.525 120.500 -0.214 0.000 2.295 174 R HA 0.511 4.847 4.340 -0.007 0.000 0.324 174 R C -1.365 174.802 176.300 -0.223 0.000 0.968 174 R CA -0.503 55.493 56.100 -0.174 0.000 0.837 174 R CB 1.589 31.824 30.300 -0.107 0.000 1.133 174 R HN 0.437 nan 8.270 nan 0.000 0.450 175 V N 4.869 124.672 119.914 -0.184 0.000 2.513 175 V HA 0.434 4.549 4.120 -0.007 0.000 0.299 175 V C -0.298 175.740 176.094 -0.094 0.000 1.035 175 V CA -0.853 61.359 62.300 -0.146 0.000 0.889 175 V CB 2.110 33.873 31.823 -0.099 0.000 0.988 175 V HN 0.611 nan 8.190 nan 0.000 0.440 176 L N 5.529 126.711 121.223 -0.068 0.000 2.372 176 L HA 0.653 4.989 4.340 -0.007 0.000 0.273 176 L C -0.651 176.186 176.870 -0.055 0.000 0.989 176 L CA -0.709 54.061 54.840 -0.115 0.000 0.841 176 L CB 1.808 43.786 42.059 -0.135 0.000 1.225 176 L HN 0.627 nan 8.230 nan 0.000 0.414 177 V N 2.357 122.215 119.914 -0.094 0.000 2.350 177 V HA 0.486 4.602 4.120 -0.007 0.000 0.276 177 V C -0.771 175.286 176.094 -0.063 0.000 1.028 177 V CA -0.197 62.112 62.300 0.015 0.000 0.860 177 V CB 0.988 32.838 31.823 0.045 0.000 0.990 177 V HN 0.507 nan 8.190 nan 0.000 0.453 178 F N 4.855 124.804 119.950 -0.001 0.000 2.421 178 F HA 0.765 5.287 4.527 -0.007 0.000 0.358 178 F C 1.139 176.959 175.800 0.033 0.000 1.115 178 F CA 0.550 58.553 58.000 0.005 0.000 1.160 178 F CB 1.011 40.009 39.000 -0.003 0.000 1.123 178 F HN 1.159 nan 8.300 nan 0.000 0.508 179 G N 2.390 111.297 108.800 0.177 0.000 3.439 179 G HA2 -0.009 3.947 3.960 -0.007 0.000 0.684 179 G HA3 -0.009 3.947 3.960 -0.007 0.000 0.684 179 G C -1.062 173.911 174.900 0.121 0.000 1.005 179 G CA -0.981 44.209 45.100 0.151 0.000 0.837 179 G HN 0.655 nan 8.290 nan 0.000 0.470 180 V N 3.917 123.902 119.914 0.119 0.000 2.435 180 V HA 0.628 4.744 4.120 -0.007 0.000 0.263 180 V C 1.424 177.563 176.094 0.075 0.000 1.087 180 V CA 0.447 62.807 62.300 0.101 0.000 1.253 180 V CB 0.147 32.045 31.823 0.125 0.000 1.462 180 V HN 1.244 nan 8.190 nan 0.000 0.547 181 G N 0.689 109.532 108.800 0.071 0.000 2.783 181 G HA2 0.326 4.282 3.960 -0.007 0.000 0.182 181 G HA3 0.326 4.282 3.960 -0.007 0.000 0.182 181 G C 1.134 176.059 174.900 0.041 0.000 1.516 181 G CA 0.261 45.391 45.100 0.050 0.000 1.079 181 G HN 0.132 nan 8.290 nan 0.000 0.573 182 V N 1.096 121.031 119.914 0.035 0.000 2.307 182 V HA -0.095 4.020 4.120 -0.007 0.000 0.245 182 V C 3.329 179.450 176.094 0.045 0.000 1.045 182 V CA 2.431 64.748 62.300 0.029 0.000 1.024 182 V CB -1.055 30.780 31.823 0.020 0.000 0.651 182 V HN 0.700 nan 8.190 nan 0.000 0.449 183 A N 0.574 123.428 122.820 0.056 0.000 1.930 183 A HA -0.055 4.261 4.320 -0.007 0.000 0.217 183 A C 2.392 180.019 177.584 0.072 0.000 1.175 183 A CA 1.873 53.949 52.037 0.066 0.000 0.627 183 A CB -1.167 17.873 19.000 0.068 0.000 0.815 183 A HN 0.530 nan 8.150 nan 0.000 0.443 184 G N -0.295 108.548 108.800 0.072 0.000 2.408 184 G HA2 -0.100 3.855 3.960 -0.007 0.000 0.217 184 G HA3 -0.100 3.855 3.960 -0.007 0.000 0.217 184 G C 1.534 176.475 174.900 0.069 0.000 1.150 184 G CA 0.941 46.087 45.100 0.076 0.000 0.776 184 G HN 0.425 nan 8.290 nan 0.000 0.542 185 L N -0.291 120.968 121.223 0.060 0.000 2.083 185 L HA -0.082 4.253 4.340 -0.007 0.000 0.209 185 L C 2.898 179.804 176.870 0.060 0.000 1.083 185 L CA 1.241 56.112 54.840 0.053 0.000 0.752 185 L CB -0.238 41.843 42.059 0.037 0.000 0.899 185 L HN 0.217 nan 8.230 nan 0.000 0.433 186 Q N -0.040 119.800 119.800 0.068 0.000 2.172 186 Q HA -0.077 4.259 4.340 -0.007 0.000 0.200 186 Q C 2.136 178.197 176.000 0.103 0.000 0.964 186 Q CA 1.568 57.423 55.803 0.087 0.000 0.855 186 Q CB -0.106 28.691 28.738 0.098 0.000 0.918 186 Q HN 0.427 nan 8.270 nan 0.000 0.444 187 A N 0.155 123.028 122.820 0.088 0.000 1.873 187 A HA -0.125 4.191 4.320 -0.007 0.000 0.215 187 A C 2.082 179.717 177.584 0.085 0.000 1.186 187 A CA 1.362 53.448 52.037 0.082 0.000 0.616 187 A CB -0.697 18.349 19.000 0.076 0.000 0.823 187 A HN 0.441 nan 8.150 nan 0.000 0.442 188 I N -0.118 120.498 120.570 0.076 0.000 2.163 188 I HA -0.324 3.842 4.170 -0.007 0.000 0.243 188 I C 2.983 179.146 176.117 0.077 0.000 1.085 188 I CA 1.241 62.583 61.300 0.070 0.000 1.347 188 I CB -0.349 37.687 38.000 0.059 0.000 1.044 188 I HN 0.364 nan 8.210 nan 0.000 0.408 189 A N 0.044 122.910 122.820 0.076 0.000 1.933 189 A HA -0.192 4.124 4.320 -0.007 0.000 0.218 189 A C 2.363 180.004 177.584 0.094 0.000 1.175 189 A CA 2.430 54.513 52.037 0.076 0.000 0.628 189 A CB -0.984 18.057 19.000 0.069 0.000 0.814 189 A HN 0.413 nan 8.150 nan 0.000 0.444 190 T N -0.128 114.493 114.554 0.111 0.000 2.896 190 T HA 0.147 4.493 4.350 -0.007 0.000 0.263 190 T C 2.235 176.997 174.700 0.102 0.000 1.050 190 T CA 1.157 63.327 62.100 0.117 0.000 1.140 190 T CB -0.312 68.632 68.868 0.127 0.000 0.877 190 T HN 0.559 nan 8.240 nan 0.000 0.457 191 A N 2.111 125.015 122.820 0.140 0.000 1.877 191 A HA -0.095 4.220 4.320 -0.007 0.000 0.216 191 A C 2.303 180.018 177.584 0.218 0.000 1.186 191 A CA 1.209 53.400 52.037 0.257 0.000 0.620 191 A CB -0.354 18.790 19.000 0.240 0.000 0.822 191 A HN 0.264 nan 8.150 nan 0.000 0.443 192 K N -0.393 120.088 120.400 0.134 0.000 2.032 192 K HA -0.164 4.152 4.320 -0.007 0.000 0.209 192 K C 2.224 178.887 176.600 0.104 0.000 1.048 192 K CA 1.531 57.880 56.287 0.103 0.000 0.927 192 K CB -0.328 32.217 32.500 0.073 0.000 0.712 192 K HN 0.430 nan 8.250 nan 0.000 0.441 193 R N 0.618 121.177 120.500 0.098 0.000 2.119 193 R HA -0.108 4.227 4.340 -0.007 0.000 0.246 193 R C 2.274 178.631 176.300 0.095 0.000 1.146 193 R CA 1.250 57.401 56.100 0.085 0.000 0.962 193 R CB -0.337 30.012 30.300 0.082 0.000 0.863 193 R HN 0.164 nan 8.270 nan 0.000 0.442 194 L N -0.645 120.652 121.223 0.124 0.000 2.610 194 L HA 0.063 4.399 4.340 -0.007 0.000 0.232 194 L C 1.083 178.090 176.870 0.228 0.000 1.149 194 L CA 0.573 55.501 54.840 0.147 0.000 0.872 194 L CB 0.286 42.382 42.059 0.061 0.000 0.992 194 L HN 0.587 nan 8.230 nan 0.000 0.447 195 G N -0.592 108.319 108.800 0.185 0.000 2.159 195 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.227 195 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.227 195 G C 0.360 175.331 174.900 0.119 0.000 0.986 195 G CA -0.083 45.100 45.100 0.139 0.000 0.651 195 G HN 0.465 nan 8.290 nan 0.000 0.523 196 A N -0.159 122.749 122.820 0.147 0.000 2.386 196 A HA 0.681 4.996 4.320 -0.007 0.000 0.248 196 A C 0.729 178.314 177.584 0.002 0.000 1.082 196 A CA 0.298 52.341 52.037 0.009 0.000 0.789 196 A CB 0.857 19.814 19.000 -0.071 0.000 1.025 196 A HN 1.180 nan 8.150 nan 0.000 0.490 197 V N 2.570 122.460 119.914 -0.040 0.000 2.488 197 V HA 0.292 4.407 4.120 -0.007 0.000 0.277 197 V C -0.032 176.035 176.094 -0.045 0.000 1.046 197 V CA -0.158 62.124 62.300 -0.030 0.000 0.986 197 V CB 0.882 32.684 31.823 -0.035 0.000 0.989 197 V HN 0.544 nan 8.190 nan 0.000 0.475 198 V N 6.668 126.569 119.914 -0.022 0.000 2.409 198 V HA 0.501 4.617 4.120 -0.007 0.000 0.291 198 V C 0.011 176.084 176.094 -0.035 0.000 1.020 198 V CA -0.525 61.760 62.300 -0.025 0.000 0.848 198 V CB 1.505 33.334 31.823 0.010 0.000 0.990 198 V HN 0.790 nan 8.190 nan 0.000 0.430 199 M N 3.663 123.220 119.600 -0.072 0.000 2.528 199 M HA 0.895 5.370 4.480 -0.007 0.000 0.318 199 M C -0.102 176.113 176.300 -0.141 0.000 1.195 199 M CA -0.083 55.153 55.300 -0.108 0.000 1.000 199 M CB 1.944 34.453 32.600 -0.151 0.000 1.615 199 M HN 0.872 nan 8.290 nan 0.000 0.469 200 A N 0.429 123.140 122.820 -0.182 0.000 2.612 200 A HA 0.828 5.143 4.320 -0.007 0.000 0.293 200 A C -1.093 176.248 177.584 -0.405 0.000 1.075 200 A CA -0.574 51.334 52.037 -0.214 0.000 0.680 200 A CB 1.660 20.649 19.000 -0.019 0.000 1.279 200 A HN 0.659 nan 8.150 nan 0.000 0.411 201 T N -0.264 114.048 114.554 -0.403 0.000 2.843 201 T HA 0.686 5.031 4.350 -0.007 0.000 0.302 201 T C -2.294 172.358 174.700 -0.080 0.000 1.232 201 T CA -0.231 61.551 62.100 -0.530 0.000 1.009 201 T CB 1.849 70.402 68.868 -0.525 0.000 1.254 201 T HN 0.930 nan 8.240 nan 0.000 0.504 202 D N 0.163 120.620 120.400 0.095 0.000 2.683 202 D HA 0.178 4.814 4.640 -0.007 0.000 0.246 202 D C 1.102 177.579 176.300 0.294 0.000 1.238 202 D CA -0.154 53.991 54.000 0.242 0.000 0.759 202 D CB 1.800 42.771 40.800 0.285 0.000 1.349 202 D HN 0.444 nan 8.370 nan 0.000 0.426 203 V N 0.323 120.359 119.914 0.204 0.000 2.788 203 V HA 0.269 4.385 4.120 -0.007 0.000 0.251 203 V C 0.941 177.085 176.094 0.084 0.000 1.068 203 V CA 0.617 62.989 62.300 0.121 0.000 1.090 203 V CB -0.406 31.389 31.823 -0.047 0.000 0.710 203 V HN 0.294 nan 8.190 nan 0.000 0.467 204 R N 0.663 121.216 120.500 0.089 0.000 2.298 204 R HA 0.582 4.918 4.340 -0.007 0.000 0.310 204 R C 1.364 177.679 176.300 0.025 0.000 1.068 204 R CA 0.378 56.501 56.100 0.038 0.000 0.957 204 R CB 1.307 31.619 30.300 0.020 0.000 1.003 204 R HN 0.397 nan 8.270 nan 0.000 0.454 205 A N 3.239 126.052 122.820 -0.012 0.000 1.930 205 A HA -0.122 4.194 4.320 -0.007 0.000 0.217 205 A C 2.118 179.618 177.584 -0.140 0.000 1.175 205 A CA 1.556 53.557 52.037 -0.061 0.000 0.627 205 A CB -0.372 18.607 19.000 -0.035 0.000 0.815 205 A HN 0.830 nan 8.150 nan 0.000 0.443 206 A N -1.380 121.380 122.820 -0.101 0.000 2.131 206 A HA -0.108 4.207 4.320 -0.007 0.000 0.220 206 A C 2.179 179.675 177.584 -0.148 0.000 1.158 206 A CA 2.149 54.121 52.037 -0.109 0.000 0.665 206 A CB -1.001 17.955 19.000 -0.074 0.000 0.795 206 A HN 0.401 nan 8.150 nan 0.000 0.460 207 T N -1.133 113.317 114.554 -0.174 0.000 3.023 207 T HA -0.038 4.308 4.350 -0.007 0.000 0.266 207 T C 1.898 176.373 174.700 -0.374 0.000 1.093 207 T CA 1.387 63.383 62.100 -0.173 0.000 1.129 207 T CB -0.208 68.639 68.868 -0.035 0.000 0.899 207 T HN 0.647 nan 8.240 nan 0.000 0.491 208 K N 0.884 120.836 120.400 -0.748 0.000 2.063 208 K HA -0.172 4.144 4.320 -0.007 0.000 0.208 208 K C 2.134 178.489 176.600 -0.409 0.000 1.048 208 K CA 1.813 57.466 56.287 -1.057 0.000 0.928 208 K CB -0.095 31.798 32.500 -1.013 0.000 0.713 208 K HN 0.352 nan 8.250 nan 0.000 0.442 209 E N 0.121 120.162 120.200 -0.264 0.000 2.106 209 E HA -0.187 4.158 4.350 -0.007 0.000 0.192 209 E C 2.086 178.629 176.600 -0.095 0.000 0.984 209 E CA 1.199 57.514 56.400 -0.140 0.000 0.806 209 E CB 0.180 29.815 29.700 -0.109 0.000 0.750 209 E HN 0.394 nan 8.360 nan 0.000 0.458 210 Q N -0.332 119.409 119.800 -0.098 0.000 2.079 210 Q HA -0.136 4.199 4.340 -0.007 0.000 0.200 210 Q C 2.310 178.297 176.000 -0.021 0.000 0.974 210 Q CA 1.472 57.245 55.803 -0.050 0.000 0.840 210 Q CB 0.063 28.775 28.738 -0.042 0.000 0.898 210 Q HN 0.197 nan 8.270 nan 0.000 0.430 211 V N 1.444 121.348 119.914 -0.017 0.000 2.287 211 V HA -0.274 3.842 4.120 -0.007 0.000 0.248 211 V C 1.885 177.999 176.094 0.034 0.000 1.053 211 V CA 2.058 64.385 62.300 0.045 0.000 1.027 211 V CB -0.468 31.445 31.823 0.149 0.000 0.646 211 V HN 0.363 nan 8.190 nan 0.000 0.447 212 E N 0.512 120.716 120.200 0.007 0.000 2.150 212 E HA -0.154 4.192 4.350 -0.007 0.000 0.193 212 E C 2.294 178.897 176.600 0.005 0.000 0.985 212 E CA 1.405 57.810 56.400 0.010 0.000 0.814 212 E CB -0.202 29.493 29.700 -0.008 0.000 0.752 212 E HN 0.760 nan 8.360 nan 0.000 0.466 213 S N 0.522 116.219 115.700 -0.005 0.000 2.453 213 S HA -0.036 4.429 4.470 -0.007 0.000 0.231 213 S C 1.805 176.410 174.600 0.008 0.000 1.005 213 S CA 0.510 58.709 58.200 -0.002 0.000 0.949 213 S CB -0.148 63.046 63.200 -0.011 0.000 0.774 213 S HN 0.167 nan 8.310 nan 0.000 0.510 214 L N 0.975 122.207 121.223 0.015 0.000 2.591 214 L HA 0.337 4.673 4.340 -0.007 0.000 0.228 214 L C 1.692 178.580 176.870 0.029 0.000 1.133 214 L CA 0.347 55.202 54.840 0.024 0.000 0.880 214 L CB -0.430 41.648 42.059 0.032 0.000 1.033 214 L HN 0.588 nan 8.230 nan 0.000 0.450 215 G N 0.036 108.851 108.800 0.025 0.000 2.132 215 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.228 215 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.228 215 G C 0.383 175.300 174.900 0.029 0.000 1.000 215 G CA -0.145 44.970 45.100 0.026 0.000 0.693 215 G HN 0.501 nan 8.290 nan 0.000 0.515 216 G N -0.758 108.063 108.800 0.036 0.000 2.461 216 G HA2 0.626 4.582 3.960 -0.007 0.000 0.329 216 G HA3 0.626 4.582 3.960 -0.007 0.000 0.329 216 G C -0.385 174.545 174.900 0.050 0.000 1.170 216 G CA -0.722 44.401 45.100 0.039 0.000 0.935 216 G HN 0.260 nan 8.290 nan 0.000 0.492 217 K N 0.249 120.674 120.400 0.041 0.000 2.274 217 K HA 0.286 4.601 4.320 -0.007 0.000 0.262 217 K C -1.468 175.179 176.600 0.079 0.000 0.961 217 K CA -0.536 55.784 56.287 0.055 0.000 0.833 217 K CB 2.157 34.666 32.500 0.015 0.000 1.102 217 K HN 0.354 nan 8.250 nan 0.000 0.436 218 F N 3.638 123.566 119.950 -0.038 0.000 2.396 218 F HA 0.313 4.837 4.527 -0.005 0.000 0.343 218 F C 0.089 175.860 175.800 -0.048 0.000 1.104 218 F CA -0.638 57.337 58.000 -0.043 0.000 1.161 218 F CB 0.558 39.543 39.000 -0.026 0.000 1.146 218 F HN 0.364 nan 8.300 nan 0.000 0.522 219 I N 5.677 125.826 120.570 -0.703 0.000 2.287 219 I HA 0.148 4.313 4.170 -0.007 0.000 0.290 219 I C -0.127 175.665 176.117 -0.542 0.000 1.069 219 I CA -0.233 60.771 61.300 -0.492 0.000 1.237 219 I CB 0.507 38.242 38.000 -0.442 0.000 1.418 219 I HN 0.525 nan 8.210 nan 0.000 0.481 220 T N 5.354 119.818 114.554 -0.150 0.000 2.907 220 T HA 0.162 4.508 4.350 -0.007 0.000 0.298 220 T C 0.690 175.377 174.700 -0.022 0.000 1.017 220 T CA -0.379 61.742 62.100 0.035 0.000 1.118 220 T CB 2.564 71.517 68.868 0.142 0.000 0.948 220 T HN 0.487 nan 8.240 nan 0.000 0.531 221 V N 0.477 120.410 119.914 0.033 0.000 3.054 221 V HA 0.367 4.483 4.120 -0.007 0.000 0.227 221 V C -0.622 175.506 176.094 0.055 0.000 1.252 221 V CA 0.275 62.566 62.300 -0.015 0.000 1.279 221 V CB 0.899 32.652 31.823 -0.118 0.000 1.118 221 V HN 0.788 nan 8.190 nan 0.000 0.504 222 D N 0.250 120.759 120.400 0.182 0.000 2.330 222 D HA 0.250 4.886 4.640 -0.007 0.000 0.249 222 D C 0.192 176.596 176.300 0.174 0.000 1.306 222 D CA -0.191 53.928 54.000 0.199 0.000 0.956 222 D CB 1.239 42.245 40.800 0.342 0.000 1.261 222 D HN 0.296 nan 8.370 nan 0.000 0.544 223 D N 1.541 122.012 120.400 0.117 0.000 2.123 223 D HA -0.182 4.454 4.640 -0.007 0.000 0.196 223 D C 1.386 177.729 176.300 0.072 0.000 0.992 223 D CA 0.952 55.007 54.000 0.093 0.000 0.833 223 D CB 0.500 41.340 40.800 0.067 0.000 0.954 223 D HN 0.613 nan 8.370 nan 0.000 0.455 224 E N 0.235 120.475 120.200 0.066 0.000 2.046 224 E HA -0.072 4.274 4.350 -0.007 0.000 0.190 224 E C 1.925 178.550 176.600 0.041 0.000 0.982 224 E CA 0.714 57.142 56.400 0.047 0.000 0.800 224 E CB 0.074 29.799 29.700 0.042 0.000 0.756 224 E HN 0.123 nan 8.360 nan 0.000 0.449 225 A N 0.408 123.266 122.820 0.063 0.000 2.119 225 A HA -0.045 4.271 4.320 -0.007 0.000 0.217 225 A C 1.968 179.530 177.584 -0.037 0.000 1.153 225 A CA 0.679 52.729 52.037 0.021 0.000 0.692 225 A CB -0.259 18.781 19.000 0.068 0.000 0.799 225 A HN 0.259 nan 8.150 nan 0.000 0.458 226 M N -0.866 118.747 119.600 0.023 0.000 2.506 226 M HA -0.019 4.456 4.480 -0.007 0.000 0.260 226 M C 1.592 177.891 176.300 -0.003 0.000 1.104 226 M CA 0.629 55.937 55.300 0.013 0.000 1.112 226 M CB -0.024 32.638 32.600 0.103 0.000 1.401 226 M HN 0.237 nan 8.290 nan 0.000 0.473 227 K N 0.147 120.546 120.400 -0.001 0.000 2.025 227 K HA -0.044 4.272 4.320 -0.007 0.000 0.207 227 K C 1.358 177.947 176.600 -0.018 0.000 1.049 227 K CA 1.484 57.767 56.287 -0.007 0.000 0.933 227 K CB -0.721 31.778 32.500 -0.001 0.000 0.714 227 K HN 0.335 nan 8.250 nan 0.000 0.438 228 T N -1.307 113.233 114.554 -0.024 0.000 3.389 228 T HA 0.537 4.882 4.350 -0.007 0.000 0.238 228 T C 0.812 175.485 174.700 -0.045 0.000 1.178 228 T CA -0.083 62.000 62.100 -0.028 0.000 1.117 228 T CB 0.584 69.438 68.868 -0.024 0.000 1.177 228 T HN 0.082 nan 8.240 nan 0.000 0.653 229 A N 0.784 123.578 122.820 -0.045 0.000 2.070 229 A HA 0.358 4.674 4.320 -0.007 0.000 0.202 229 A C 0.985 178.554 177.584 -0.024 0.000 1.277 229 A CA -0.153 51.850 52.037 -0.057 0.000 0.872 229 A CB 0.183 19.143 19.000 -0.067 0.000 0.933 229 A HN 0.591 nan 8.150 nan 0.000 0.475 230 E N 0.586 120.777 120.200 -0.015 0.000 2.371 230 E HA 0.378 4.724 4.350 -0.007 0.000 0.257 230 E C 0.160 176.763 176.600 0.006 0.000 1.134 230 E CA 0.431 56.828 56.400 -0.005 0.000 0.919 230 E CB 0.753 30.440 29.700 -0.022 0.000 1.025 230 E HN 0.546 nan 8.360 nan 0.000 0.438 231 T N -2.487 112.081 114.554 0.022 0.000 2.762 231 T HA 0.512 4.858 4.350 -0.007 0.000 0.272 231 T C 0.982 175.696 174.700 0.023 0.000 0.982 231 T CA -0.223 61.899 62.100 0.038 0.000 1.013 231 T CB 1.026 69.947 68.868 0.088 0.000 1.309 231 T HN 0.375 nan 8.240 nan 0.000 0.572 232 A N -0.099 122.743 122.820 0.037 0.000 1.972 232 A HA 0.248 4.564 4.320 -0.007 0.000 0.219 232 A C 2.059 179.650 177.584 0.010 0.000 1.169 232 A CA 1.575 53.625 52.037 0.023 0.000 0.635 232 A CB -1.391 17.629 19.000 0.033 0.000 0.810 232 A HN 1.152 nan 8.150 nan 0.000 0.446 233 G N -2.334 106.487 108.800 0.036 0.000 3.434 233 G HA2 0.417 4.372 3.960 -0.007 0.000 0.258 233 G HA3 0.417 4.372 3.960 -0.007 0.000 0.258 233 G C 0.950 175.658 174.900 -0.319 0.000 1.128 233 G CA 0.413 45.490 45.100 -0.038 0.000 0.792 233 G HN 1.560 nan 8.290 nan 0.000 0.539 234 G N -0.722 107.945 108.800 -0.222 0.000 2.160 234 G HA2 -0.294 3.661 3.960 -0.007 0.000 0.244 234 G HA3 -0.294 3.661 3.960 -0.007 0.000 0.244 234 G C -0.028 174.660 174.900 -0.353 0.000 1.022 234 G CA 0.116 45.048 45.100 -0.280 0.000 0.741 234 G HN 0.492 nan 8.290 nan 0.000 0.508 235 Y N -0.222 120.075 120.300 -0.005 0.000 2.534 235 Y HA 0.695 5.242 4.550 -0.005 0.000 0.329 235 Y C 0.845 176.742 175.900 -0.005 0.000 1.154 235 Y CA -0.402 57.698 58.100 -0.001 0.000 1.192 235 Y CB 1.526 39.985 38.460 -0.001 0.000 1.275 235 Y HN 0.390 nan 8.280 nan 0.000 0.491 236 A N 1.855 124.791 122.820 0.193 0.000 2.257 236 A HA 0.628 4.943 4.320 -0.007 0.000 0.289 236 A C -0.559 177.064 177.584 0.065 0.000 1.095 236 A CA -0.626 51.465 52.037 0.089 0.000 0.836 236 A CB 0.566 19.609 19.000 0.072 0.000 1.111 236 A HN 0.758 nan 8.150 nan 0.000 0.497 237 K N -0.053 120.356 120.400 0.015 0.000 2.378 237 K HA 0.503 4.818 4.320 -0.007 0.000 0.244 237 K C -1.040 175.550 176.600 -0.017 0.000 1.039 237 K CA -0.726 55.560 56.287 -0.001 0.000 0.863 237 K CB 1.161 33.655 32.500 -0.009 0.000 1.326 237 K HN 0.581 nan 8.250 nan 0.000 0.460 238 E N 1.382 121.575 120.200 -0.012 0.000 2.292 238 E HA 0.010 4.356 4.350 -0.007 0.000 0.265 238 E C 0.538 177.125 176.600 -0.022 0.000 1.093 238 E CA -0.178 56.218 56.400 -0.006 0.000 0.922 238 E CB 0.429 30.129 29.700 0.001 0.000 1.001 238 E HN 0.406 nan 8.360 nan 0.000 0.444 239 M N 1.674 121.257 119.600 -0.029 0.000 2.349 239 M HA 0.066 4.541 4.480 -0.007 0.000 0.266 239 M C 1.048 177.362 176.300 0.023 0.000 1.076 239 M CA 0.856 56.108 55.300 -0.080 0.000 1.126 239 M CB -0.904 31.575 32.600 -0.202 0.000 1.392 239 M HN 0.722 nan 8.290 nan 0.000 0.440 240 G N 0.551 109.391 108.800 0.066 0.000 2.603 240 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.686 240 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.686 240 G C 0.100 175.066 174.900 0.110 0.000 1.286 240 G CA 0.008 45.154 45.100 0.076 0.000 0.871 240 G HN 0.266 nan 8.290 nan 0.000 0.568 241 E N -0.225 120.021 120.200 0.076 0.000 2.152 241 E HA -0.029 4.316 4.350 -0.007 0.000 0.192 241 E C 2.120 178.760 176.600 0.068 0.000 0.983 241 E CA 2.104 58.541 56.400 0.063 0.000 0.818 241 E CB -0.126 29.595 29.700 0.036 0.000 0.758 241 E HN 0.669 nan 8.360 nan 0.000 0.467 242 E N -0.824 119.425 120.200 0.081 0.000 2.051 242 E HA -0.201 4.145 4.350 -0.007 0.000 0.192 242 E C 1.802 178.460 176.600 0.097 0.000 0.991 242 E CA 1.350 57.795 56.400 0.075 0.000 0.799 242 E CB -0.443 29.304 29.700 0.078 0.000 0.748 242 E HN 0.389 nan 8.360 nan 0.000 0.449 243 F N 1.205 121.162 119.950 0.012 0.000 2.234 243 F HA -0.024 4.499 4.527 -0.008 0.000 0.299 243 F C 2.353 178.163 175.800 0.016 0.000 1.087 243 F CA 1.246 59.256 58.000 0.016 0.000 1.340 243 F CB -0.001 39.011 39.000 0.021 0.000 1.031 243 F HN -0.096 nan 8.300 nan 0.000 0.500 244 R N 0.580 121.129 120.500 0.082 0.000 2.096 244 R HA -0.138 4.198 4.340 -0.007 0.000 0.235 244 R C 2.184 178.428 176.300 -0.093 0.000 1.127 244 R CA 1.396 57.497 56.100 0.002 0.000 0.968 244 R CB -0.108 30.228 30.300 0.060 0.000 0.861 244 R HN 0.285 nan 8.270 nan 0.000 0.440 245 K N 0.072 120.427 120.400 -0.076 0.000 2.062 245 K HA -0.074 4.241 4.320 -0.007 0.000 0.205 245 K C 2.086 178.605 176.600 -0.134 0.000 1.051 245 K CA 0.873 57.111 56.287 -0.081 0.000 0.941 245 K CB 0.003 32.476 32.500 -0.044 0.000 0.719 245 K HN 0.039 nan 8.250 nan 0.000 0.440 246 K N 1.168 121.453 120.400 -0.191 0.000 2.074 246 K HA -0.235 4.080 4.320 -0.007 0.000 0.209 246 K C 2.189 178.592 176.600 -0.327 0.000 1.048 246 K CA 1.442 57.582 56.287 -0.245 0.000 0.926 246 K CB -0.118 32.215 32.500 -0.278 0.000 0.713 246 K HN 0.296 nan 8.250 nan 0.000 0.444 247 Q N 0.143 119.648 119.800 -0.491 0.000 2.046 247 Q HA -0.096 4.240 4.340 -0.007 0.000 0.200 247 Q C 2.026 177.924 176.000 -0.171 0.000 0.975 247 Q CA 1.377 56.937 55.803 -0.405 0.000 0.836 247 Q CB -0.070 28.396 28.738 -0.455 0.000 0.896 247 Q HN 0.293 nan 8.270 nan 0.000 0.428 248 A N 0.554 123.301 122.820 -0.123 0.000 1.940 248 A HA -0.253 4.063 4.320 -0.007 0.000 0.219 248 A C 1.846 179.398 177.584 -0.055 0.000 1.176 248 A CA 1.878 53.882 52.037 -0.055 0.000 0.631 248 A CB -0.605 18.363 19.000 -0.053 0.000 0.814 248 A HN 0.507 nan 8.150 nan 0.000 0.446 249 E N -0.035 120.118 120.200 -0.079 0.000 2.046 249 E HA 0.010 4.356 4.350 -0.007 0.000 0.190 249 E C 2.066 178.625 176.600 -0.067 0.000 0.982 249 E CA 1.444 57.805 56.400 -0.065 0.000 0.800 249 E CB -0.438 29.222 29.700 -0.067 0.000 0.756 249 E HN 0.455 nan 8.360 nan 0.000 0.449 250 A N -0.009 122.756 122.820 -0.092 0.000 1.972 250 A HA -0.114 4.202 4.320 -0.007 0.000 0.219 250 A C 2.417 179.944 177.584 -0.094 0.000 1.169 250 A CA 1.501 53.481 52.037 -0.095 0.000 0.635 250 A CB -0.564 18.363 19.000 -0.122 0.000 0.810 250 A HN 0.218 nan 8.150 nan 0.000 0.446 251 V N -0.557 119.309 119.914 -0.080 0.000 2.548 251 V HA -0.168 3.948 4.120 -0.007 0.000 0.249 251 V C 2.403 178.484 176.094 -0.022 0.000 1.055 251 V CA 1.567 63.834 62.300 -0.056 0.000 1.065 251 V CB -0.550 31.303 31.823 0.050 0.000 0.681 251 V HN 0.567 nan 8.190 nan 0.000 0.462 252 L N 0.368 121.579 121.223 -0.019 0.000 2.013 252 L HA -0.244 4.091 4.340 -0.007 0.000 0.212 252 L C 2.421 179.278 176.870 -0.021 0.000 1.073 252 L CA 2.097 56.929 54.840 -0.013 0.000 0.753 252 L CB -0.561 41.485 42.059 -0.021 0.000 0.890 252 L HN 0.218 nan 8.230 nan 0.000 0.432 253 K N -0.771 119.608 120.400 -0.034 0.000 2.074 253 K HA -0.197 4.118 4.320 -0.007 0.000 0.209 253 K C 2.042 178.620 176.600 -0.037 0.000 1.048 253 K CA 1.858 58.125 56.287 -0.035 0.000 0.926 253 K CB -0.126 32.349 32.500 -0.041 0.000 0.713 253 K HN 0.330 nan 8.250 nan 0.000 0.444 254 E N 0.076 120.247 120.200 -0.049 0.000 2.190 254 E HA -0.060 4.286 4.350 -0.007 0.000 0.191 254 E C 1.949 178.527 176.600 -0.037 0.000 0.978 254 E CA 0.407 56.773 56.400 -0.056 0.000 0.839 254 E CB -0.045 29.599 29.700 -0.093 0.000 0.787 254 E HN 0.128 nan 8.360 nan 0.000 0.473 255 L N 1.380 122.596 121.223 -0.010 0.000 2.141 255 L HA -0.122 4.213 4.340 -0.007 0.000 0.209 255 L C 2.345 179.218 176.870 0.005 0.000 1.094 255 L CA 1.056 55.911 54.840 0.026 0.000 0.763 255 L CB -0.338 41.769 42.059 0.081 0.000 0.908 255 L HN 0.026 nan 8.230 nan 0.000 0.437 256 V N -3.740 116.171 119.914 -0.005 0.000 2.809 256 V HA -0.134 3.981 4.120 -0.007 0.000 0.256 256 V C 1.952 178.041 176.094 -0.009 0.000 1.080 256 V CA 1.465 63.761 62.300 -0.006 0.000 1.102 256 V CB -0.932 30.886 31.823 -0.007 0.000 0.705 256 V HN 0.455 nan 8.190 nan 0.000 0.475 257 K N 0.361 120.751 120.400 -0.017 0.000 2.367 257 K HA 0.205 4.521 4.320 -0.007 0.000 0.194 257 K C 0.520 177.100 176.600 -0.034 0.000 1.027 257 K CA 0.128 56.403 56.287 -0.021 0.000 1.075 257 K CB 0.285 32.769 32.500 -0.026 0.000 0.845 257 K HN 0.454 nan 8.250 nan 0.000 0.529 258 T N 2.041 116.572 114.554 -0.039 0.000 2.884 258 T HA 0.052 4.397 4.350 -0.007 0.000 0.298 258 T C 0.516 175.160 174.700 -0.094 0.000 0.998 258 T CA -0.127 61.933 62.100 -0.067 0.000 1.124 258 T CB 1.197 70.042 68.868 -0.039 0.000 0.931 258 T HN 0.057 nan 8.240 nan 0.000 0.531 259 D N 1.261 121.551 120.400 -0.183 0.000 2.259 259 D HA 0.094 4.729 4.640 -0.007 0.000 0.216 259 D C 0.439 176.457 176.300 -0.471 0.000 0.961 259 D CA 0.736 54.539 54.000 -0.327 0.000 0.878 259 D CB 0.483 41.008 40.800 -0.458 0.000 1.009 259 D HN 0.322 nan 8.370 nan 0.000 0.490 260 I N 1.203 121.529 120.570 -0.407 0.000 2.418 260 I HA 0.430 4.596 4.170 -0.007 0.000 0.287 260 I C -0.390 175.666 176.117 -0.102 0.000 1.008 260 I CA -1.078 60.058 61.300 -0.274 0.000 1.104 260 I CB 1.341 39.188 38.000 -0.254 0.000 1.264 260 I HN -0.237 nan 8.210 nan 0.000 0.438 261 A N 8.041 130.844 122.820 -0.027 0.000 2.273 261 A HA 0.806 5.122 4.320 -0.007 0.000 0.315 261 A C -0.431 177.207 177.584 0.089 0.000 1.256 261 A CA -0.432 51.659 52.037 0.091 0.000 0.851 261 A CB 0.525 19.598 19.000 0.122 0.000 1.172 261 A HN 0.644 nan 8.150 nan 0.000 0.508 262 I N 2.983 123.639 120.570 0.144 0.000 2.330 262 I HA 0.346 4.511 4.170 -0.007 0.000 0.289 262 I C 0.370 176.595 176.117 0.180 0.000 1.001 262 I CA -0.267 61.103 61.300 0.117 0.000 1.193 262 I CB 2.080 40.136 38.000 0.094 0.000 1.345 262 I HN 0.682 nan 8.210 nan 0.000 0.461 263 T N 0.684 115.297 114.554 0.099 0.000 2.779 263 T HA 0.426 4.771 4.350 -0.007 0.000 0.280 263 T C 0.414 175.159 174.700 0.074 0.000 0.987 263 T CA -0.473 61.680 62.100 0.089 0.000 0.966 263 T CB 1.472 70.296 68.868 -0.072 0.000 0.933 263 T HN 0.719 nan 8.240 nan 0.000 0.442 264 T N -0.632 113.985 114.554 0.105 0.000 3.209 264 T HA 0.535 4.881 4.350 -0.007 0.000 0.295 264 T C 0.637 175.389 174.700 0.086 0.000 0.977 264 T CA -0.091 62.061 62.100 0.086 0.000 0.922 264 T CB -0.091 68.832 68.868 0.093 0.000 1.152 264 T HN 0.982 nan 8.240 nan 0.000 0.527 265 A N 1.765 124.638 122.820 0.089 0.000 2.409 265 A HA 0.695 5.011 4.320 -0.007 0.000 0.262 265 A C -0.589 177.034 177.584 0.065 0.000 1.113 265 A CA -0.278 51.814 52.037 0.091 0.000 0.790 265 A CB 0.131 19.194 19.000 0.106 0.000 1.046 265 A HN 0.441 nan 8.150 nan 0.000 0.496 266 L N 2.485 123.749 121.223 0.069 0.000 2.388 266 L HA 0.647 4.983 4.340 -0.007 0.000 0.264 266 L C -0.529 176.361 176.870 0.033 0.000 0.998 266 L CA -0.162 54.704 54.840 0.043 0.000 0.817 266 L CB 1.932 44.016 42.059 0.041 0.000 1.338 266 L HN 0.646 nan 8.230 nan 0.000 0.414 267 I N 4.216 124.783 120.570 -0.005 0.000 2.447 267 I HA 0.369 4.535 4.170 -0.007 0.000 0.287 267 I C -2.205 173.859 176.117 -0.088 0.000 1.023 267 I CA -1.771 59.511 61.300 -0.030 0.000 1.083 267 I CB 2.265 40.261 38.000 -0.007 0.000 1.245 267 I HN 0.404 nan 8.210 nan 0.000 0.434 268 P HA 0.062 nan 4.420 nan 0.000 0.267 268 P C 0.826 178.055 177.300 -0.118 0.000 1.205 268 P CA 0.568 63.534 63.100 -0.223 0.000 0.765 268 P CB 0.803 32.269 31.700 -0.390 0.000 0.828 269 G N 1.561 110.308 108.800 -0.087 0.000 2.168 269 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.263 269 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.263 269 G C 0.115 174.994 174.900 -0.035 0.000 0.977 269 G CA 0.252 45.322 45.100 -0.050 0.000 0.659 269 G HN 0.604 nan 8.290 nan 0.000 0.533 270 K N -0.202 120.177 120.400 -0.036 0.000 2.444 270 K HA 0.575 4.890 4.320 -0.007 0.000 0.252 270 K C -2.685 173.905 176.600 -0.017 0.000 0.993 270 K CA -1.958 54.315 56.287 -0.022 0.000 0.847 270 K CB 1.413 33.901 32.500 -0.020 0.000 1.340 270 K HN -0.037 nan 8.250 nan 0.000 0.446 271 P HA 0.097 nan 4.420 nan 0.000 0.269 271 P C -0.833 176.465 177.300 -0.004 0.000 1.215 271 P CA -0.243 62.853 63.100 -0.007 0.000 0.780 271 P CB 0.352 32.048 31.700 -0.006 0.000 0.898 272 A N 4.354 127.173 122.820 -0.002 0.000 2.477 272 A HA 0.348 4.663 4.320 -0.007 0.000 0.246 272 A C -1.905 175.681 177.584 0.003 0.000 1.078 272 A CA -0.920 51.119 52.037 0.003 0.000 0.770 272 A CB -1.060 17.941 19.000 0.002 0.000 1.011 272 A HN 0.428 nan 8.150 nan 0.000 0.494 273 P HA 0.189 nan 4.420 nan 0.000 0.275 273 P C -0.507 176.794 177.300 0.001 0.000 1.227 273 P CA -0.123 62.989 63.100 0.021 0.000 0.781 273 P CB 0.771 32.501 31.700 0.050 0.000 0.906 274 V N 5.027 124.937 119.914 -0.007 0.000 2.439 274 V HA 0.023 4.138 4.120 -0.007 0.000 0.271 274 V C 1.634 177.699 176.094 -0.049 0.000 1.040 274 V CA 0.442 62.718 62.300 -0.039 0.000 1.002 274 V CB 0.031 31.831 31.823 -0.037 0.000 1.000 274 V HN 0.482 nan 8.190 nan 0.000 0.477 275 L N 5.278 126.430 121.223 -0.118 0.000 2.609 275 L HA 0.446 4.781 4.340 -0.007 0.000 0.230 275 L C 0.312 177.005 176.870 -0.296 0.000 1.064 275 L CA 0.467 55.204 54.840 -0.171 0.000 0.873 275 L CB 0.374 42.292 42.059 -0.234 0.000 1.139 275 L HN 0.434 nan 8.230 nan 0.000 0.490 276 I N 0.910 121.289 120.570 -0.318 0.000 2.493 276 I HA 0.170 4.335 4.170 -0.007 0.000 0.279 276 I C 0.313 176.322 176.117 -0.180 0.000 1.045 276 I CA -0.376 60.756 61.300 -0.281 0.000 1.106 276 I CB 1.725 39.504 38.000 -0.368 0.000 1.216 276 I HN 0.029 nan 8.210 nan 0.000 0.459 277 T N -0.054 114.420 114.554 -0.133 0.000 2.788 277 T HA 0.141 4.486 4.350 -0.007 0.000 0.287 277 T C 1.064 175.686 174.700 -0.130 0.000 1.007 277 T CA -0.330 61.705 62.100 -0.109 0.000 1.005 277 T CB 1.607 70.426 68.868 -0.081 0.000 1.012 277 T HN 0.691 nan 8.240 nan 0.000 0.530 278 E N -0.149 119.974 120.200 -0.128 0.000 2.118 278 E HA -0.219 4.127 4.350 -0.007 0.000 0.195 278 E C 2.007 178.474 176.600 -0.221 0.000 0.992 278 E CA 1.243 57.529 56.400 -0.190 0.000 0.804 278 E CB -0.071 29.544 29.700 -0.142 0.000 0.741 278 E HN 0.814 nan 8.360 nan 0.000 0.458 279 E N -0.027 120.095 120.200 -0.131 0.000 2.110 279 E HA -0.202 4.144 4.350 -0.007 0.000 0.193 279 E C 1.981 178.523 176.600 -0.098 0.000 0.988 279 E CA 1.184 57.526 56.400 -0.097 0.000 0.804 279 E CB -0.023 29.643 29.700 -0.057 0.000 0.745 279 E HN 0.409 nan 8.360 nan 0.000 0.458 280 M N 0.178 119.717 119.600 -0.101 0.000 2.319 280 M HA -0.109 4.367 4.480 -0.007 0.000 0.265 280 M C 2.424 178.668 176.300 -0.094 0.000 1.068 280 M CA 0.777 56.027 55.300 -0.083 0.000 1.118 280 M CB 0.008 32.560 32.600 -0.081 0.000 1.395 280 M HN 0.092 nan 8.290 nan 0.000 0.435 281 V N -0.257 119.570 119.914 -0.146 0.000 2.871 281 V HA -0.136 3.979 4.120 -0.007 0.000 0.256 281 V C 2.197 178.214 176.094 -0.128 0.000 1.082 281 V CA 2.140 64.353 62.300 -0.145 0.000 1.105 281 V CB -1.013 30.703 31.823 -0.178 0.000 0.713 281 V HN 0.619 nan 8.190 nan 0.000 0.473 282 T N -1.949 112.510 114.554 -0.158 0.000 2.881 282 T HA -0.132 4.213 4.350 -0.007 0.000 0.270 282 T C 1.731 176.439 174.700 0.013 0.000 1.068 282 T CA 1.334 63.423 62.100 -0.018 0.000 1.131 282 T CB -0.446 68.434 68.868 0.020 0.000 0.871 282 T HN 0.472 nan 8.240 nan 0.000 0.479 283 K N 0.462 120.853 120.400 -0.015 0.000 2.426 283 K HA 0.352 4.667 4.320 -0.007 0.000 0.193 283 K C 0.771 177.370 176.600 -0.001 0.000 1.028 283 K CA 0.032 56.316 56.287 -0.004 0.000 1.047 283 K CB -0.125 32.367 32.500 -0.013 0.000 0.821 283 K HN 0.510 nan 8.250 nan 0.000 0.513 284 M N 1.104 120.702 119.600 -0.003 0.000 2.255 284 M HA 0.119 4.595 4.480 -0.007 0.000 0.336 284 M C 0.231 176.542 176.300 0.019 0.000 1.135 284 M CA -0.125 55.176 55.300 0.002 0.000 1.145 284 M CB 0.676 33.271 32.600 -0.008 0.000 1.473 284 M HN -0.242 nan 8.290 nan 0.000 0.462 285 K N 2.317 122.730 120.400 0.022 0.000 2.380 285 K HA 0.143 4.459 4.320 -0.007 0.000 0.267 285 K C -2.265 174.365 176.600 0.050 0.000 0.990 285 K CA -0.921 55.387 56.287 0.036 0.000 0.946 285 K CB -0.090 32.436 32.500 0.043 0.000 0.937 285 K HN 0.296 nan 8.250 nan 0.000 0.491 286 P HA 0.028 nan 4.420 nan 0.000 0.271 286 P C 0.370 177.719 177.300 0.081 0.000 1.216 286 P CA 0.220 63.354 63.100 0.057 0.000 0.771 286 P CB 1.024 32.748 31.700 0.040 0.000 0.864 287 G N 1.617 110.474 108.800 0.095 0.000 2.175 287 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.244 287 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.244 287 G C 0.359 175.404 174.900 0.241 0.000 0.982 287 G CA 0.018 45.209 45.100 0.151 0.000 0.641 287 G HN 0.603 nan 8.290 nan 0.000 0.527 288 S N -0.626 115.159 115.700 0.142 0.000 2.579 288 S HA 0.555 5.021 4.470 -0.007 0.000 0.275 288 S C 0.354 174.968 174.600 0.023 0.000 1.345 288 S CA 0.150 58.381 58.200 0.051 0.000 1.031 288 S CB 2.052 65.255 63.200 0.005 0.000 0.892 288 S HN 0.861 nan 8.310 nan 0.000 0.529 289 V N 2.923 122.799 119.914 -0.063 0.000 2.588 289 V HA 0.484 4.599 4.120 -0.007 0.000 0.304 289 V C -0.523 175.542 176.094 -0.049 0.000 1.042 289 V CA -0.578 61.702 62.300 -0.032 0.000 0.877 289 V CB 1.574 33.389 31.823 -0.014 0.000 0.996 289 V HN 0.722 nan 8.190 nan 0.000 0.425 290 I N 5.202 125.753 120.570 -0.032 0.000 2.362 290 I HA 0.439 4.605 4.170 -0.007 0.000 0.289 290 I C -0.744 175.355 176.117 -0.030 0.000 0.994 290 I CA -0.500 60.776 61.300 -0.039 0.000 1.158 290 I CB 1.679 39.640 38.000 -0.065 0.000 1.315 290 I HN 0.345 nan 8.210 nan 0.000 0.451 291 I N 5.185 125.748 120.570 -0.011 0.000 2.307 291 I HA 0.171 4.337 4.170 -0.007 0.000 0.287 291 I C -0.154 175.959 176.117 -0.006 0.000 1.054 291 I CA -0.158 61.140 61.300 -0.003 0.000 1.218 291 I CB 0.779 38.795 38.000 0.027 0.000 1.398 291 I HN 0.514 nan 8.210 nan 0.000 0.475 292 D N 7.094 127.478 120.400 -0.027 0.000 2.468 292 D HA 0.204 4.839 4.640 -0.007 0.000 0.218 292 D C 1.092 177.392 176.300 -0.001 0.000 1.155 292 D CA -0.186 53.798 54.000 -0.026 0.000 0.924 292 D CB 0.786 41.557 40.800 -0.048 0.000 1.029 292 D HN 0.422 nan 8.370 nan 0.000 0.515 293 L N 1.940 123.176 121.223 0.020 0.000 2.465 293 L HA 0.021 4.357 4.340 -0.007 0.000 0.224 293 L C 1.736 178.626 176.870 0.033 0.000 1.145 293 L CA 0.425 55.286 54.840 0.037 0.000 0.834 293 L CB -0.040 42.050 42.059 0.051 0.000 0.944 293 L HN 0.341 nan 8.230 nan 0.000 0.451 294 A N -0.865 121.967 122.820 0.020 0.000 2.462 294 A HA 0.128 4.444 4.320 -0.007 0.000 0.261 294 A C 1.845 179.433 177.584 0.007 0.000 1.323 294 A CA 0.031 52.078 52.037 0.017 0.000 0.913 294 A CB -0.056 18.953 19.000 0.015 0.000 1.028 294 A HN 0.126 nan 8.150 nan 0.000 0.511 295 V N 0.020 119.937 119.914 0.005 0.000 2.427 295 V HA -0.210 3.905 4.120 -0.007 0.000 0.248 295 V C 2.033 178.130 176.094 0.005 0.000 1.051 295 V CA 2.597 64.896 62.300 -0.002 0.000 1.048 295 V CB -0.329 31.490 31.823 -0.007 0.000 0.666 295 V HN 0.744 nan 8.190 nan 0.000 0.456 296 E N 0.206 120.415 120.200 0.016 0.000 2.338 296 E HA -0.032 4.314 4.350 -0.007 0.000 0.197 296 E C 1.750 178.358 176.600 0.013 0.000 1.007 296 E CA 0.956 57.367 56.400 0.018 0.000 0.849 296 E CB -0.197 29.521 29.700 0.030 0.000 0.774 296 E HN 0.656 nan 8.360 nan 0.000 0.506 297 A N -0.171 122.656 122.820 0.011 0.000 2.415 297 A HA 0.447 4.763 4.320 -0.007 0.000 0.248 297 A C 1.391 178.975 177.584 -0.000 0.000 1.299 297 A CA 0.579 52.620 52.037 0.006 0.000 0.899 297 A CB 0.120 19.125 19.000 0.008 0.000 0.997 297 A HN 0.302 nan 8.150 nan 0.000 0.506 298 G N -1.752 107.047 108.800 -0.003 0.000 2.436 298 G HA2 0.343 4.298 3.960 -0.007 0.000 0.204 298 G HA3 0.343 4.298 3.960 -0.007 0.000 0.204 298 G C 1.174 176.065 174.900 -0.015 0.000 1.026 298 G CA 0.398 45.493 45.100 -0.009 0.000 0.658 298 G HN 2.430 nan 8.290 nan 0.000 0.499 299 G N -0.476 108.314 108.800 -0.016 0.000 2.911 299 G HA2 0.120 4.075 3.960 -0.007 0.000 0.686 299 G HA3 0.120 4.075 3.960 -0.007 0.000 0.686 299 G C 0.071 174.947 174.900 -0.039 0.000 1.136 299 G CA 0.459 45.542 45.100 -0.028 0.000 0.764 299 G HN 0.985 nan 8.290 nan 0.000 0.626 300 N N -0.788 117.880 118.700 -0.054 0.000 2.457 300 N HA 0.143 4.879 4.740 -0.007 0.000 0.180 300 N C 0.801 176.235 175.510 -0.127 0.000 1.050 300 N CA 1.095 54.094 53.050 -0.085 0.000 0.906 300 N CB 0.485 38.910 38.487 -0.104 0.000 0.968 300 N HN 0.688 nan 8.380 nan 0.000 0.445 301 C N 1.312 120.544 119.300 -0.114 0.000 2.340 301 C HA 0.394 4.850 4.460 -0.007 0.000 0.323 301 C C -1.555 173.387 174.990 -0.081 0.000 1.260 301 C CA -2.082 56.865 59.018 -0.119 0.000 1.464 301 C CB 1.195 28.855 27.740 -0.134 0.000 2.156 301 C HN 0.236 nan 8.230 nan 0.000 0.476 302 P HA -0.029 nan 4.420 nan 0.000 0.233 302 P C 1.143 178.417 177.300 -0.043 0.000 1.167 302 P CA 1.102 64.171 63.100 -0.051 0.000 0.770 302 P CB 0.115 31.787 31.700 -0.047 0.000 0.837 303 L N -0.863 120.329 121.223 -0.052 0.000 2.478 303 L HA 0.041 4.377 4.340 -0.007 0.000 0.223 303 L C 0.946 177.796 176.870 -0.034 0.000 1.140 303 L CA 0.183 55.001 54.840 -0.037 0.000 0.842 303 L CB -0.559 41.475 42.059 -0.041 0.000 0.953 303 L HN -0.127 nan 8.230 nan 0.000 0.452 304 S N 0.739 116.413 115.700 -0.044 0.000 2.560 304 S HA 0.115 4.581 4.470 -0.007 0.000 0.284 304 S C 0.055 174.637 174.600 -0.030 0.000 1.327 304 S CA 0.085 58.260 58.200 -0.042 0.000 1.055 304 S CB 0.522 63.694 63.200 -0.046 0.000 0.868 304 S HN 0.207 nan 8.310 nan 0.000 0.506 305 E N 2.543 122.725 120.200 -0.030 0.000 2.241 305 E HA 0.283 4.629 4.350 -0.007 0.000 0.263 305 E C -2.725 173.864 176.600 -0.018 0.000 0.882 305 E CA -2.368 54.021 56.400 -0.019 0.000 0.769 305 E CB 1.666 31.358 29.700 -0.013 0.000 1.185 305 E HN 0.313 nan 8.360 nan 0.000 0.415 306 P HA -0.033 nan 4.420 nan 0.000 0.263 306 P C 0.723 178.032 177.300 0.015 0.000 1.195 306 P CA 0.784 63.886 63.100 0.004 0.000 0.762 306 P CB 0.599 32.304 31.700 0.009 0.000 0.799 307 G N 2.021 110.841 108.800 0.034 0.000 2.159 307 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.256 307 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.256 307 G C 0.009 174.942 174.900 0.056 0.000 0.977 307 G CA 0.012 45.151 45.100 0.066 0.000 0.652 307 G HN 0.597 nan 8.290 nan 0.000 0.531 308 K N -0.581 119.820 120.400 0.002 0.000 2.435 308 K HA 0.675 4.990 4.320 -0.007 0.000 0.251 308 K C -0.638 175.916 176.600 -0.078 0.000 0.954 308 K CA -1.047 55.233 56.287 -0.013 0.000 0.820 308 K CB 2.275 34.772 32.500 -0.005 0.000 1.292 308 K HN 0.099 nan 8.250 nan 0.000 0.436 309 I N 2.325 122.864 120.570 -0.053 0.000 2.307 309 I HA 0.142 4.308 4.170 -0.007 0.000 0.289 309 I C -0.321 175.784 176.117 -0.020 0.000 1.021 309 I CA -0.865 60.397 61.300 -0.062 0.000 1.224 309 I CB 1.414 39.398 38.000 -0.026 0.000 1.376 309 I HN 0.117 nan 8.210 nan 0.000 0.470 310 V N 7.569 127.469 119.914 -0.024 0.000 2.546 310 V HA 0.290 4.405 4.120 -0.007 0.000 0.284 310 V C 0.134 176.234 176.094 0.009 0.000 1.050 310 V CA -0.525 61.773 62.300 -0.004 0.000 0.981 310 V CB 1.790 33.609 31.823 -0.006 0.000 0.990 310 V HN 0.353 nan 8.190 nan 0.000 0.474 311 V N 5.479 125.405 119.914 0.021 0.000 2.409 311 V HA 0.594 4.709 4.120 -0.007 0.000 0.291 311 V C -0.150 175.971 176.094 0.045 0.000 1.020 311 V CA -0.639 61.680 62.300 0.032 0.000 0.848 311 V CB 1.411 33.251 31.823 0.027 0.000 0.990 311 V HN 0.887 nan 8.190 nan 0.000 0.430 312 K N 2.508 122.955 120.400 0.078 0.000 2.561 312 K HA 0.440 4.756 4.320 -0.007 0.000 0.254 312 K C -0.259 176.494 176.600 0.255 0.000 0.942 312 K CA -0.784 55.591 56.287 0.148 0.000 0.818 312 K CB 1.057 33.688 32.500 0.219 0.000 1.306 312 K HN 0.887 nan 8.250 nan 0.000 0.435 313 H N 0.721 119.789 119.070 -0.004 0.000 2.899 313 H HA -0.196 4.355 4.556 -0.007 0.000 0.282 313 H C 0.585 175.913 175.328 0.001 0.000 1.198 313 H CA 1.015 57.061 56.048 -0.003 0.000 1.140 313 H CB -1.048 28.710 29.762 -0.008 0.000 1.317 313 H HN 1.143 nan 8.280 nan 0.000 0.375 314 G N -0.672 108.177 108.800 0.081 0.000 2.153 314 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.252 314 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.252 314 G C 0.118 175.059 174.900 0.067 0.000 0.994 314 G CA 0.365 45.501 45.100 0.060 0.000 0.698 314 G HN 0.469 nan 8.290 nan 0.000 0.521 315 V N 0.258 120.217 119.914 0.074 0.000 2.531 315 V HA 0.418 4.534 4.120 -0.007 0.000 0.301 315 V C 0.353 176.473 176.094 0.044 0.000 1.034 315 V CA -1.164 61.169 62.300 0.055 0.000 0.865 315 V CB 1.912 33.756 31.823 0.035 0.000 0.995 315 V HN 0.267 nan 8.190 nan 0.000 0.424 316 K N 4.598 125.024 120.400 0.042 0.000 2.316 316 K HA 0.486 4.801 4.320 -0.007 0.000 0.289 316 K C -0.994 175.609 176.600 0.005 0.000 1.070 316 K CA -0.195 56.111 56.287 0.032 0.000 0.928 316 K CB 0.720 33.252 32.500 0.053 0.000 1.039 316 K HN 0.464 nan 8.250 nan 0.000 0.480 317 I N 3.698 124.261 120.570 -0.011 0.000 2.328 317 I HA 0.124 4.290 4.170 -0.007 0.000 0.287 317 I C -0.397 175.684 176.117 -0.061 0.000 1.012 317 I CA -0.688 60.589 61.300 -0.037 0.000 1.195 317 I CB 1.473 39.449 38.000 -0.041 0.000 1.350 317 I HN 0.150 nan 8.210 nan 0.000 0.464 318 V N 5.062 124.926 119.914 -0.083 0.000 2.394 318 V HA 0.705 4.821 4.120 -0.007 0.000 0.282 318 V C 0.775 176.762 176.094 -0.178 0.000 1.031 318 V CA -0.414 61.784 62.300 -0.170 0.000 0.881 318 V CB 1.409 33.134 31.823 -0.163 0.000 0.982 318 V HN 0.906 nan 8.190 nan 0.000 0.451 319 G N 2.875 111.535 108.800 -0.233 0.000 4.855 319 G HA2 0.240 4.196 3.960 -0.007 0.000 0.275 319 G HA3 0.240 4.196 3.960 -0.007 0.000 0.275 319 G C -0.149 174.693 174.900 -0.098 0.000 1.282 319 G CA -0.458 44.566 45.100 -0.127 0.000 0.930 319 G HN 0.666 nan 8.290 nan 0.000 0.575 320 H N 1.508 120.582 119.070 0.008 0.000 2.928 320 H HA 0.124 4.675 4.556 -0.008 0.000 0.338 320 H C 1.112 176.444 175.328 0.007 0.000 1.047 320 H CA 0.754 56.804 56.048 0.005 0.000 1.435 320 H CB 0.974 30.735 29.762 -0.000 0.000 1.428 320 H HN 0.422 nan 8.280 nan 0.000 0.590 321 T N 0.012 114.651 114.554 0.142 0.000 2.904 321 T HA 0.056 4.402 4.350 -0.007 0.000 0.290 321 T C 0.753 175.493 174.700 0.067 0.000 1.018 321 T CA -0.938 61.210 62.100 0.080 0.000 1.075 321 T CB 0.720 69.621 68.868 0.054 0.000 0.986 321 T HN 0.642 nan 8.240 nan 0.000 0.523 322 N N 0.765 119.498 118.700 0.055 0.000 2.696 322 N HA -0.155 4.580 4.740 -0.007 0.000 0.256 322 N C 0.698 176.228 175.510 0.034 0.000 1.031 322 N CA 0.670 53.745 53.050 0.042 0.000 0.730 322 N CB -1.469 37.032 38.487 0.023 0.000 0.894 322 N HN 0.571 nan 8.380 nan 0.000 0.544 323 V N 0.677 120.621 119.914 0.050 0.000 2.407 323 V HA -0.153 3.962 4.120 -0.007 0.000 0.248 323 V C -0.480 175.635 176.094 0.034 0.000 1.055 323 V CA 2.152 64.479 62.300 0.046 0.000 1.049 323 V CB -0.883 30.980 31.823 0.066 0.000 0.662 323 V HN 0.393 nan 8.190 nan 0.000 0.455 324 P HA -0.163 nan 4.420 nan 0.000 0.216 324 P C 2.003 179.312 177.300 0.015 0.000 1.150 324 P CA 1.908 65.029 63.100 0.036 0.000 0.843 324 P CB -0.103 31.621 31.700 0.040 0.000 0.787 325 S N -1.058 114.642 115.700 -0.001 0.000 2.507 325 S HA -0.074 4.392 4.470 -0.007 0.000 0.235 325 S C 1.649 176.233 174.600 -0.028 0.000 0.988 325 S CA 0.639 58.827 58.200 -0.021 0.000 0.944 325 S CB -0.624 62.559 63.200 -0.029 0.000 0.762 325 S HN 0.069 nan 8.310 nan 0.000 0.526 326 R N 0.104 120.588 120.500 -0.027 0.000 2.307 326 R HA 0.109 4.445 4.340 -0.007 0.000 0.199 326 R C 0.234 176.529 176.300 -0.008 0.000 1.000 326 R CA 0.536 56.608 56.100 -0.046 0.000 1.023 326 R CB 0.207 30.459 30.300 -0.079 0.000 0.908 326 R HN 0.286 nan 8.270 nan 0.000 0.473 327 V N -0.232 119.692 119.914 0.017 0.000 2.778 327 V HA 0.266 4.382 4.120 -0.007 0.000 0.356 327 V C 1.054 177.153 176.094 0.009 0.000 1.283 327 V CA -0.070 62.249 62.300 0.033 0.000 1.247 327 V CB 0.645 32.510 31.823 0.071 0.000 1.408 327 V HN 0.166 nan 8.190 nan 0.000 0.620 328 A N 1.141 123.958 122.820 -0.006 0.000 1.978 328 A HA -0.041 4.274 4.320 -0.007 0.000 0.220 328 A C 2.265 179.844 177.584 -0.009 0.000 1.170 328 A CA 2.121 54.150 52.037 -0.014 0.000 0.636 328 A CB -0.099 18.885 19.000 -0.025 0.000 0.810 328 A HN 0.820 nan 8.150 nan 0.000 0.448 329 A N -1.011 121.804 122.820 -0.007 0.000 2.067 329 A HA -0.006 4.309 4.320 -0.007 0.000 0.217 329 A C 1.664 179.245 177.584 -0.006 0.000 1.156 329 A CA 1.572 53.606 52.037 -0.006 0.000 0.683 329 A CB -0.212 18.783 19.000 -0.007 0.000 0.808 329 A HN 0.411 nan 8.150 nan 0.000 0.455 330 D N -0.575 119.819 120.400 -0.010 0.000 2.262 330 D HA 0.188 4.823 4.640 -0.007 0.000 0.212 330 D C 2.232 178.534 176.300 0.005 0.000 0.964 330 D CA 1.118 55.108 54.000 -0.016 0.000 0.875 330 D CB -0.190 40.582 40.800 -0.046 0.000 0.996 330 D HN 0.308 nan 8.370 nan 0.000 0.497 331 A N 0.457 123.286 122.820 0.014 0.000 1.933 331 A HA -0.136 4.180 4.320 -0.007 0.000 0.218 331 A C 2.344 179.970 177.584 0.070 0.000 1.175 331 A CA 1.752 53.814 52.037 0.041 0.000 0.628 331 A CB -0.457 18.562 19.000 0.031 0.000 0.814 331 A HN 0.141 nan 8.150 nan 0.000 0.444 332 S N 0.191 115.915 115.700 0.039 0.000 2.345 332 S HA -0.074 4.391 4.470 -0.007 0.000 0.220 332 S C -0.276 174.376 174.600 0.088 0.000 1.031 332 S CA 1.483 59.713 58.200 0.050 0.000 0.996 332 S CB -1.123 62.086 63.200 0.015 0.000 0.882 332 S HN 0.558 nan 8.310 nan 0.000 0.445 333 P HA -0.064 nan 4.420 nan 0.000 0.218 333 P C 1.263 178.597 177.300 0.056 0.000 1.148 333 P CA 1.023 64.158 63.100 0.058 0.000 0.822 333 P CB -0.198 31.522 31.700 0.034 0.000 0.784 334 L N -2.597 118.657 121.223 0.053 0.000 2.131 334 L HA -0.055 4.280 4.340 -0.007 0.000 0.206 334 L C 2.646 179.529 176.870 0.021 0.000 1.087 334 L CA 0.977 55.833 54.840 0.026 0.000 0.767 334 L CB -0.850 41.218 42.059 0.016 0.000 0.917 334 L HN -0.137 nan 8.230 nan 0.000 0.441 335 F N 0.900 120.809 119.950 -0.068 0.000 2.146 335 F HA -0.211 4.312 4.527 -0.006 0.000 0.298 335 F C 2.513 178.221 175.800 -0.154 0.000 1.096 335 F CA 1.308 59.244 58.000 -0.106 0.000 1.275 335 F CB -0.068 38.881 39.000 -0.085 0.000 1.008 335 F HN -0.002 nan 8.300 nan 0.000 0.480 336 A N -0.096 122.813 122.820 0.149 0.000 1.933 336 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 336 A C 2.149 179.702 177.584 -0.052 0.000 1.175 336 A CA 1.905 53.978 52.037 0.060 0.000 0.628 336 A CB -0.592 18.507 19.000 0.164 0.000 0.814 336 A HN 0.442 nan 8.150 nan 0.000 0.444 337 K N -0.372 120.007 120.400 -0.034 0.000 2.155 337 K HA -0.045 4.270 4.320 -0.007 0.000 0.203 337 K C 1.700 178.230 176.600 -0.116 0.000 1.052 337 K CA 0.956 57.219 56.287 -0.039 0.000 0.948 337 K CB -0.132 32.359 32.500 -0.015 0.000 0.728 337 K HN 0.381 nan 8.250 nan 0.000 0.448 338 N N 1.179 119.750 118.700 -0.215 0.000 2.104 338 N HA -0.160 4.576 4.740 -0.007 0.000 0.190 338 N C 1.812 177.137 175.510 -0.307 0.000 1.024 338 N CA 1.244 54.121 53.050 -0.287 0.000 0.853 338 N CB -0.222 37.984 38.487 -0.468 0.000 1.008 338 N HN 0.115 nan 8.380 nan 0.000 0.424 339 L N 0.258 121.178 121.223 -0.505 0.000 2.056 339 L HA -0.116 4.220 4.340 -0.007 0.000 0.207 339 L C 2.310 179.002 176.870 -0.296 0.000 1.078 339 L CA 0.514 54.949 54.840 -0.674 0.000 0.749 339 L CB -0.461 40.598 42.059 -1.666 0.000 0.901 339 L HN 0.107 nan 8.230 nan 0.000 0.433 340 L N 0.182 121.321 121.223 -0.140 0.000 2.042 340 L HA -0.206 4.129 4.340 -0.007 0.000 0.210 340 L C 2.270 179.221 176.870 0.135 0.000 1.076 340 L CA 1.811 56.792 54.840 0.235 0.000 0.749 340 L CB -0.779 41.419 42.059 0.232 0.000 0.893 340 L HN 0.271 nan 8.230 nan 0.000 0.432 341 N N -0.934 117.800 118.700 0.057 0.000 2.244 341 N HA -0.215 4.521 4.740 -0.007 0.000 0.183 341 N C 1.778 177.345 175.510 0.095 0.000 1.016 341 N CA 1.528 54.609 53.050 0.051 0.000 0.866 341 N CB -0.507 37.990 38.487 0.016 0.000 0.980 341 N HN 0.469 nan 8.380 nan 0.000 0.430 342 F N 1.283 121.211 119.950 -0.038 0.000 2.206 342 F HA 0.066 4.588 4.527 -0.009 0.000 0.298 342 F C 2.036 177.908 175.800 0.120 0.000 1.090 342 F CA 0.600 58.599 58.000 -0.002 0.000 1.323 342 F CB -0.231 38.705 39.000 -0.106 0.000 1.028 342 F HN -0.035 nan 8.300 nan 0.000 0.492 343 L N -0.920 120.301 121.223 -0.004 0.000 2.249 343 L HA -0.021 4.314 4.340 -0.007 0.000 0.207 343 L C 2.116 179.033 176.870 0.078 0.000 1.090 343 L CA 1.312 56.154 54.840 0.004 0.000 0.802 343 L CB -0.752 41.470 42.059 0.272 0.000 0.947 343 L HN 0.041 nan 8.230 nan 0.000 0.453 344 T N 1.125 115.720 114.554 0.067 0.000 2.684 344 T HA -0.096 4.249 4.350 -0.007 0.000 0.267 344 T C -0.630 174.032 174.700 -0.064 0.000 1.036 344 T CA 1.890 64.013 62.100 0.038 0.000 1.148 344 T CB -1.113 67.778 68.868 0.037 0.000 0.863 344 T HN 0.348 nan 8.240 nan 0.000 0.436 345 P HA -0.031 nan 4.420 nan 0.000 0.225 345 P C 0.379 177.398 177.300 -0.469 0.000 1.148 345 P CA 1.113 63.980 63.100 -0.388 0.000 0.779 345 P CB -0.129 31.226 31.700 -0.576 0.000 0.780 346 H N -2.678 116.332 119.070 -0.100 0.000 2.652 346 H HA 0.191 4.743 4.556 -0.007 0.000 0.274 346 H C 0.086 175.386 175.328 -0.048 0.000 1.021 346 H CA -0.313 55.678 56.048 -0.095 0.000 1.187 346 H CB -0.032 29.626 29.762 -0.172 0.000 1.505 346 H HN -0.140 nan 8.280 nan 0.000 0.530 347 V N 2.531 122.475 119.914 0.050 0.000 2.370 347 V HA -0.054 4.062 4.120 -0.007 0.000 0.257 347 V C 0.389 176.481 176.094 -0.003 0.000 1.064 347 V CA -0.451 61.875 62.300 0.043 0.000 0.975 347 V CB 0.316 32.184 31.823 0.075 0.000 1.067 347 V HN 0.397 nan 8.190 nan 0.000 0.485 348 D N 4.597 124.991 120.400 -0.011 0.000 2.349 348 D HA 0.042 4.677 4.640 -0.007 0.000 0.266 348 D C 0.957 177.230 176.300 -0.044 0.000 1.293 348 D CA -0.007 53.979 54.000 -0.024 0.000 0.926 348 D CB 1.056 41.845 40.800 -0.018 0.000 1.090 348 D HN 0.409 nan 8.370 nan 0.000 0.502 349 K N 2.041 122.417 120.400 -0.039 0.000 1.973 349 K HA -0.128 4.188 4.320 -0.007 0.000 0.212 349 K C 0.782 177.350 176.600 -0.053 0.000 1.047 349 K CA 1.198 57.457 56.287 -0.046 0.000 0.937 349 K CB 0.092 32.572 32.500 -0.033 0.000 0.721 349 K HN 0.326 nan 8.250 nan 0.000 0.440 350 D N -0.273 120.102 120.400 -0.041 0.000 2.519 350 D HA 0.041 4.677 4.640 -0.007 0.000 0.238 350 D C -0.165 176.111 176.300 -0.040 0.000 1.192 350 D CA 0.420 54.397 54.000 -0.039 0.000 0.835 350 D CB 0.097 40.880 40.800 -0.029 0.000 0.975 350 D HN 0.331 nan 8.370 nan 0.000 0.490 351 T N -3.565 110.959 114.554 -0.051 0.000 3.192 351 T HA 0.117 4.463 4.350 -0.007 0.000 0.295 351 T C 0.715 175.370 174.700 -0.075 0.000 0.947 351 T CA -0.597 61.472 62.100 -0.051 0.000 0.916 351 T CB 0.050 68.895 68.868 -0.038 0.000 1.169 351 T HN -0.106 nan 8.240 nan 0.000 0.540 352 K N 1.549 121.888 120.400 -0.103 0.000 3.540 352 K HA -0.169 4.146 4.320 -0.007 0.000 0.274 352 K C -0.221 176.275 176.600 -0.173 0.000 0.890 352 K CA 0.912 57.101 56.287 -0.164 0.000 0.701 352 K CB -1.420 30.986 32.500 -0.158 0.000 1.523 352 K HN 0.572 nan 8.250 nan 0.000 0.450 353 T N -0.235 114.234 114.554 -0.142 0.000 2.841 353 T HA 0.596 4.942 4.350 -0.007 0.000 0.296 353 T C -1.582 173.081 174.700 -0.061 0.000 1.166 353 T CA -0.863 61.179 62.100 -0.097 0.000 1.007 353 T CB 1.148 69.987 68.868 -0.048 0.000 1.253 353 T HN 0.214 nan 8.240 nan 0.000 0.511 354 L N 3.171 124.391 121.223 -0.005 0.000 2.318 354 L HA 0.645 4.981 4.340 -0.007 0.000 0.277 354 L C -1.128 175.768 176.870 0.045 0.000 1.008 354 L CA -0.720 54.148 54.840 0.047 0.000 0.846 354 L CB 1.334 43.460 42.059 0.111 0.000 1.220 354 L HN 0.435 nan 8.230 nan 0.000 0.423 355 V N 5.340 125.280 119.914 0.044 0.000 2.277 355 V HA 0.286 4.401 4.120 -0.007 0.000 0.269 355 V C 0.434 176.559 176.094 0.051 0.000 1.036 355 V CA -0.510 61.816 62.300 0.044 0.000 0.821 355 V CB 1.247 33.092 31.823 0.037 0.000 1.052 355 V HN 0.667 nan 8.190 nan 0.000 0.462 356 M N 4.639 124.240 119.600 0.001 0.000 2.341 356 M HA 0.219 4.694 4.480 -0.007 0.000 0.336 356 M C 0.472 176.755 176.300 -0.027 0.000 1.489 356 M CA 0.168 55.386 55.300 -0.136 0.000 1.278 356 M CB -0.291 32.199 32.600 -0.184 0.000 1.657 356 M HN 0.477 nan 8.290 nan 0.000 0.455 357 K N 3.877 124.328 120.400 0.085 0.000 2.437 357 K HA -0.017 4.298 4.320 -0.007 0.000 0.277 357 K C 0.995 177.638 176.600 0.072 0.000 1.073 357 K CA 0.069 56.422 56.287 0.110 0.000 1.105 357 K CB 0.602 33.206 32.500 0.174 0.000 0.881 357 K HN 0.644 nan 8.250 nan 0.000 0.475 358 L N 2.579 123.840 121.223 0.064 0.000 2.217 358 L HA -0.150 4.186 4.340 -0.007 0.000 0.211 358 L C 1.547 178.456 176.870 0.065 0.000 1.107 358 L CA 1.127 56.007 54.840 0.065 0.000 0.783 358 L CB -0.247 41.847 42.059 0.058 0.000 0.919 358 L HN 0.580 nan 8.230 nan 0.000 0.442 359 E N -0.372 119.864 120.200 0.060 0.000 2.208 359 E HA -0.125 4.220 4.350 -0.007 0.000 0.193 359 E C 0.629 177.266 176.600 0.063 0.000 0.988 359 E CA 0.327 56.760 56.400 0.054 0.000 0.828 359 E CB -0.114 29.613 29.700 0.044 0.000 0.763 359 E HN 0.214 nan 8.360 nan 0.000 0.478 360 D N 1.212 121.662 120.400 0.083 0.000 2.401 360 D HA -0.083 4.552 4.640 -0.007 0.000 0.254 360 D C 0.935 177.295 176.300 0.099 0.000 1.192 360 D CA 0.097 54.158 54.000 0.102 0.000 0.885 360 D CB 0.681 41.586 40.800 0.175 0.000 1.147 360 D HN 0.280 nan 8.370 nan 0.000 0.478 361 E N 1.695 121.944 120.200 0.082 0.000 2.338 361 E HA -0.146 4.199 4.350 -0.007 0.000 0.197 361 E C 1.109 177.764 176.600 0.091 0.000 1.007 361 E CA 0.660 57.103 56.400 0.072 0.000 0.849 361 E CB -0.126 29.605 29.700 0.052 0.000 0.774 361 E HN 0.331 nan 8.360 nan 0.000 0.506 362 T N 0.837 115.467 114.554 0.128 0.000 2.788 362 T HA -0.074 4.271 4.350 -0.007 0.000 0.268 362 T C 1.876 176.740 174.700 0.273 0.000 1.044 362 T CA 1.305 63.520 62.100 0.192 0.000 1.139 362 T CB 0.004 69.021 68.868 0.249 0.000 0.867 362 T HN 0.074 nan 8.240 nan 0.000 0.454 363 V N 1.673 121.715 119.914 0.214 0.000 2.488 363 V HA -0.091 4.024 4.120 -0.007 0.000 0.246 363 V C 2.725 178.948 176.094 0.214 0.000 1.046 363 V CA 1.741 64.165 62.300 0.207 0.000 1.053 363 V CB -0.574 31.263 31.823 0.024 0.000 0.679 363 V HN 0.611 nan 8.190 nan 0.000 0.458 364 S N 1.192 116.971 115.700 0.131 0.000 2.371 364 S HA -0.057 4.409 4.470 -0.007 0.000 0.224 364 S C 2.082 176.704 174.600 0.037 0.000 1.029 364 S CA 1.344 59.598 58.200 0.090 0.000 0.978 364 S CB -0.805 62.436 63.200 0.069 0.000 0.833 364 S HN 0.498 nan 8.310 nan 0.000 0.466 365 G N 0.527 109.337 108.800 0.016 0.000 2.471 365 G HA2 -0.007 3.948 3.960 -0.007 0.000 0.219 365 G HA3 -0.007 3.948 3.960 -0.007 0.000 0.219 365 G C 1.365 176.185 174.900 -0.133 0.000 1.125 365 G CA 1.204 46.257 45.100 -0.078 0.000 0.775 365 G HN 0.560 nan 8.290 nan 0.000 0.548 366 T N -0.634 113.913 114.554 -0.011 0.000 3.010 366 T HA 0.029 4.375 4.350 -0.007 0.000 0.252 366 T C 1.292 176.022 174.700 0.050 0.000 1.047 366 T CA 0.012 62.112 62.100 -0.000 0.000 1.140 366 T CB -0.085 68.789 68.868 0.011 0.000 0.885 366 T HN 0.218 nan 8.240 nan 0.000 0.464 367 C N 3.069 122.433 119.300 0.106 0.000 2.648 367 C HA 0.300 4.756 4.460 -0.007 0.000 0.415 367 C C 1.938 176.895 174.990 -0.055 0.000 1.366 367 C CA -0.409 58.565 59.018 -0.073 0.000 1.756 367 C CB -0.817 26.889 27.740 -0.056 0.000 2.549 367 C HN 0.329 nan 8.230 nan 0.000 0.597 368 V N 4.413 124.276 119.914 -0.085 0.000 2.922 368 V HA 0.230 4.345 4.120 -0.007 0.000 0.242 368 V C 1.088 177.174 176.094 -0.013 0.000 1.094 368 V CA 1.196 63.511 62.300 0.026 0.000 1.106 368 V CB -0.241 31.600 31.823 0.030 0.000 0.799 368 V HN 0.911 nan 8.190 nan 0.000 0.474 369 T N 1.071 115.572 114.554 -0.088 0.000 2.894 369 T HA 0.687 5.032 4.350 -0.007 0.000 0.309 369 T C -1.603 173.028 174.700 -0.116 0.000 1.208 369 T CA -0.758 61.299 62.100 -0.073 0.000 1.016 369 T CB 1.954 70.794 68.868 -0.047 0.000 1.192 369 T HN 0.574 nan 8.240 nan 0.000 0.491 370 R N 1.852 122.311 120.500 -0.067 0.000 2.535 370 R HA 0.563 4.899 4.340 -0.007 0.000 0.274 370 R C -1.339 174.950 176.300 -0.017 0.000 1.090 370 R CA -0.795 55.272 56.100 -0.054 0.000 0.930 370 R CB 0.678 30.948 30.300 -0.051 0.000 1.223 370 R HN 0.529 nan 8.270 nan 0.000 0.441 371 D N 1.904 122.301 120.400 -0.005 0.000 2.772 371 D HA -0.172 4.464 4.640 -0.007 0.000 0.233 371 D C 0.717 177.018 176.300 0.002 0.000 1.143 371 D CA 2.206 56.210 54.000 0.006 0.000 0.700 371 D CB -1.216 39.591 40.800 0.012 0.000 1.076 371 D HN 1.281 nan 8.370 nan 0.000 0.430 372 G N -1.330 107.468 108.800 -0.003 0.000 2.171 372 G HA2 0.152 4.108 3.960 -0.007 0.000 0.238 372 G HA3 0.152 4.108 3.960 -0.007 0.000 0.238 372 G C 0.148 175.045 174.900 -0.005 0.000 1.039 372 G CA 0.321 45.419 45.100 -0.003 0.000 0.759 372 G HN 1.446 nan 8.290 nan 0.000 0.501 373 A N -0.269 122.545 122.820 -0.009 0.000 2.456 373 A HA 0.701 5.017 4.320 -0.007 0.000 0.288 373 A C -0.110 177.466 177.584 -0.013 0.000 1.042 373 A CA -0.596 51.436 52.037 -0.009 0.000 0.738 373 A CB 0.948 19.946 19.000 -0.004 0.000 1.266 373 A HN 0.814 nan 8.150 nan 0.000 0.407 374 I N 3.329 123.890 120.570 -0.015 0.000 2.494 374 I HA 0.039 4.205 4.170 -0.007 0.000 0.289 374 I C 1.227 177.338 176.117 -0.009 0.000 1.106 374 I CA 0.229 61.519 61.300 -0.016 0.000 1.369 374 I CB 1.212 39.197 38.000 -0.025 0.000 1.410 374 I HN 0.529 nan 8.210 nan 0.000 0.523 375 V N 6.561 126.479 119.914 0.008 0.000 2.672 375 V HA -0.050 4.065 4.120 -0.007 0.000 0.242 375 V C 1.144 177.277 176.094 0.065 0.000 1.059 375 V CA 0.534 62.851 62.300 0.028 0.000 1.081 375 V CB -0.107 31.733 31.823 0.027 0.000 0.752 375 V HN 0.765 nan 8.190 nan 0.000 0.472 376 H N 2.688 121.750 119.070 -0.014 0.000 2.819 376 H HA 0.233 4.785 4.556 -0.007 0.000 0.303 376 H C -2.398 172.927 175.328 -0.005 0.000 1.058 376 H CA -1.968 54.077 56.048 -0.005 0.000 1.471 376 H CB 1.233 30.992 29.762 -0.006 0.000 1.480 376 H HN 0.241 nan 8.280 nan 0.000 0.517 377 P HA 0.084 nan 4.420 nan 0.000 0.257 377 P C -1.042 175.936 177.300 -0.537 0.000 1.189 377 P CA 0.441 63.388 63.100 -0.255 0.000 0.780 377 P CB 0.334 31.995 31.700 -0.066 0.000 0.772 378 A N 0.000 122.595 122.820 -0.376 0.000 2.254 378 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 378 A CA 0.000 51.858 52.037 -0.298 0.000 0.836 378 A CB 0.000 18.769 19.000 -0.384 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486