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 2frd_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 AQSMDILASQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VXXXXXXXXX XAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR 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 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.214 0.000 0.988 1 M CB 0.000 32.303 32.600 -0.495 0.000 1.302 2 K N 1.787 122.222 120.400 0.057 0.000 2.640 2 K HA 0.657 4.975 4.320 -0.002 0.000 0.245 2 K C -2.060 174.610 176.600 0.116 0.000 0.962 2 K CA -0.286 56.051 56.287 0.083 0.000 0.896 2 K CB 1.831 34.351 32.500 0.033 0.000 1.147 2 K HN 0.668 nan 8.250 nan 0.000 0.445 3 I N 2.790 123.425 120.570 0.108 0.000 2.498 3 I HA 0.650 4.819 4.170 -0.002 0.000 0.301 3 I C -1.018 175.034 176.117 -0.109 0.000 0.984 3 I CA -0.387 60.866 61.300 -0.078 0.000 1.204 3 I CB 1.499 39.251 38.000 -0.413 0.000 1.362 3 I HN 0.761 nan 8.210 nan 0.000 0.471 4 A N 7.400 130.157 122.820 -0.105 0.000 2.414 4 A HA 0.829 5.148 4.320 -0.002 0.000 0.306 4 A C -1.400 176.174 177.584 -0.017 0.000 1.054 4 A CA -0.438 51.572 52.037 -0.046 0.000 0.724 4 A CB 1.272 20.272 19.000 -0.001 0.000 1.267 4 A HN 0.541 nan 8.150 nan 0.000 0.418 5 I N 3.207 123.784 120.570 0.011 0.000 2.468 5 I HA 0.459 4.628 4.170 -0.002 0.000 0.285 5 I C -2.377 173.773 176.117 0.055 0.000 1.039 5 I CA -1.471 59.869 61.300 0.067 0.000 1.074 5 I CB 2.469 40.520 38.000 0.086 0.000 1.228 5 I HN 0.458 nan 8.210 nan 0.000 0.436 6 P HA 0.328 nan 4.420 nan 0.000 0.283 6 P C -0.960 176.361 177.300 0.035 0.000 1.278 6 P CA -0.860 62.265 63.100 0.042 0.000 0.834 6 P CB 1.060 32.785 31.700 0.042 0.000 1.150 7 K N 0.743 121.156 120.400 0.022 0.000 2.355 7 K HA 0.068 4.386 4.320 -0.002 0.000 0.270 7 K C 0.093 176.697 176.600 0.007 0.000 1.003 7 K CA 0.374 56.668 56.287 0.011 0.000 0.957 7 K CB -0.002 32.502 32.500 0.006 0.000 0.939 7 K HN 0.248 nan 8.250 nan 0.000 0.482 8 E N 4.053 124.249 120.200 -0.006 0.000 2.089 8 E HA 0.100 4.448 4.350 -0.002 0.000 0.284 8 E C 0.006 176.597 176.600 -0.015 0.000 1.023 8 E CA -0.287 56.103 56.400 -0.015 0.000 0.819 8 E CB 1.054 30.731 29.700 -0.038 0.000 1.076 8 E HN 0.471 nan 8.360 nan 0.000 0.396 9 R N 1.781 122.276 120.500 -0.009 0.000 2.334 9 R HA 0.060 4.399 4.340 -0.002 0.000 0.220 9 R C 0.556 176.849 176.300 -0.012 0.000 0.917 9 R CA -0.301 55.794 56.100 -0.008 0.000 1.073 9 R CB -0.189 30.110 30.300 -0.002 0.000 1.056 9 R HN 0.168 nan 8.270 nan 0.000 0.506 10 R N 2.956 123.446 120.500 -0.017 0.000 2.370 10 R HA 0.108 4.447 4.340 -0.002 0.000 0.309 10 R C -2.192 174.092 176.300 -0.026 0.000 1.059 10 R CA -1.672 54.416 56.100 -0.020 0.000 0.981 10 R CB 0.208 30.492 30.300 -0.026 0.000 0.972 10 R HN -0.070 nan 8.270 nan 0.000 0.437 11 P HA 0.109 nan 4.420 nan 0.000 0.267 11 P C 0.314 177.594 177.300 -0.033 0.000 1.209 11 P CA 0.712 63.797 63.100 -0.024 0.000 0.763 11 P CB 1.123 32.812 31.700 -0.019 0.000 0.816 12 G N 2.736 111.513 108.800 -0.039 0.000 2.397 12 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.211 12 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.211 12 G C 0.147 175.013 174.900 -0.057 0.000 1.077 12 G CA -0.437 44.633 45.100 -0.049 0.000 0.649 12 G HN 0.533 nan 8.290 nan 0.000 0.511 13 E N 2.182 122.348 120.200 -0.057 0.000 2.341 13 E HA 0.213 4.562 4.350 -0.002 0.000 0.256 13 E C 0.119 176.682 176.600 -0.062 0.000 1.125 13 E CA 0.167 56.525 56.400 -0.070 0.000 0.939 13 E CB 0.617 30.272 29.700 -0.076 0.000 0.991 13 E HN 0.474 nan 8.360 nan 0.000 0.458 14 D N 2.676 123.037 120.400 -0.065 0.000 2.369 14 D HA 0.027 4.666 4.640 -0.002 0.000 0.211 14 D C 0.408 176.673 176.300 -0.057 0.000 1.077 14 D CA 0.067 54.035 54.000 -0.053 0.000 0.842 14 D CB 0.589 41.361 40.800 -0.047 0.000 0.947 14 D HN 0.190 nan 8.370 nan 0.000 0.509 15 R N 0.349 120.798 120.500 -0.085 0.000 2.577 15 R HA 0.572 4.910 4.340 -0.002 0.000 0.269 15 R C -0.208 176.037 176.300 -0.092 0.000 1.084 15 R CA -0.438 55.600 56.100 -0.103 0.000 1.163 15 R CB 1.516 31.706 30.300 -0.184 0.000 1.100 15 R HN -0.236 nan 8.270 nan 0.000 0.547 16 V N -0.230 119.645 119.914 -0.065 0.000 3.012 16 V HA 0.388 4.506 4.120 -0.002 0.000 0.307 16 V C -0.422 175.704 176.094 0.053 0.000 1.166 16 V CA -1.095 61.200 62.300 -0.008 0.000 0.974 16 V CB 2.021 33.861 31.823 0.029 0.000 1.040 16 V HN 0.907 nan 8.190 nan 0.000 0.428 17 A N 3.208 126.110 122.820 0.138 0.000 3.202 17 A HA 0.752 5.071 4.320 -0.002 0.000 0.258 17 A C -0.431 177.351 177.584 0.330 0.000 1.572 17 A CA 0.215 52.436 52.037 0.308 0.000 1.241 17 A CB -0.803 18.431 19.000 0.391 0.000 1.127 17 A HN 0.765 nan 8.150 nan 0.000 0.648 18 I N -0.555 120.150 120.570 0.224 0.000 2.882 18 I HA 0.538 4.706 4.170 -0.002 0.000 0.298 18 I C -0.609 175.584 176.117 0.127 0.000 1.462 18 I CA 0.236 61.653 61.300 0.195 0.000 1.000 18 I CB 2.317 40.400 38.000 0.138 0.000 1.340 18 I HN 0.279 nan 8.210 nan 0.000 0.462 19 S N 4.804 120.569 115.700 0.109 0.000 2.570 19 S HA 0.678 5.146 4.470 -0.002 0.000 0.270 19 S C -2.695 171.938 174.600 0.055 0.000 1.149 19 S CA -1.094 57.150 58.200 0.072 0.000 0.837 19 S CB 2.019 65.260 63.200 0.069 0.000 1.124 19 S HN 0.362 nan 8.310 nan 0.000 0.465 20 P HA -0.144 nan 4.420 nan 0.000 0.216 20 P C 1.369 178.687 177.300 0.030 0.000 1.150 20 P CA 1.579 64.696 63.100 0.029 0.000 0.843 20 P CB 0.072 31.785 31.700 0.022 0.000 0.787 21 E N -0.292 119.929 120.200 0.034 0.000 2.077 21 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 21 E C 1.703 178.330 176.600 0.045 0.000 0.989 21 E CA 1.292 57.712 56.400 0.035 0.000 0.800 21 E CB -0.354 29.366 29.700 0.034 0.000 0.746 21 E HN -0.026 nan 8.360 nan 0.000 0.452 22 V N 0.542 120.494 119.914 0.063 0.000 2.548 22 V HA -0.182 3.937 4.120 -0.002 0.000 0.249 22 V C 2.366 178.488 176.094 0.046 0.000 1.055 22 V CA 1.058 63.410 62.300 0.086 0.000 1.065 22 V CB 0.074 31.991 31.823 0.157 0.000 0.681 22 V HN 0.208 nan 8.190 nan 0.000 0.462 23 V N 0.017 119.948 119.914 0.029 0.000 2.295 23 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 23 V C 2.452 178.551 176.094 0.008 0.000 1.049 23 V CA 2.064 64.364 62.300 0.000 0.000 1.024 23 V CB -0.679 31.147 31.823 0.005 0.000 0.648 23 V HN 0.544 nan 8.190 nan 0.000 0.447 24 K N -0.169 120.242 120.400 0.019 0.000 2.032 24 K HA -0.247 4.071 4.320 -0.002 0.000 0.209 24 K C 2.294 178.912 176.600 0.029 0.000 1.048 24 K CA 1.633 57.933 56.287 0.022 0.000 0.927 24 K CB -0.241 32.272 32.500 0.021 0.000 0.712 24 K HN 0.231 nan 8.250 nan 0.000 0.441 25 K N 1.070 121.491 120.400 0.035 0.000 2.025 25 K HA -0.040 4.278 4.320 -0.002 0.000 0.207 25 K C 1.958 178.595 176.600 0.062 0.000 1.049 25 K CA 1.113 57.428 56.287 0.046 0.000 0.933 25 K CB -0.331 32.202 32.500 0.055 0.000 0.714 25 K HN 0.035 nan 8.250 nan 0.000 0.438 26 L N -0.054 121.193 121.223 0.040 0.000 2.042 26 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 26 L C 2.154 179.126 176.870 0.171 0.000 1.076 26 L CA 0.919 55.798 54.840 0.065 0.000 0.749 26 L CB -0.565 41.399 42.059 -0.159 0.000 0.893 26 L HN -0.020 nan 8.230 nan 0.000 0.432 27 V N 0.345 120.309 119.914 0.084 0.000 2.255 27 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 27 V C 2.660 178.786 176.094 0.055 0.000 1.051 27 V CA 2.168 64.507 62.300 0.065 0.000 1.018 27 V CB -1.394 30.449 31.823 0.032 0.000 0.641 27 V HN 0.599 nan 8.190 nan 0.000 0.445 28 G N -0.357 108.473 108.800 0.050 0.000 2.469 28 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 28 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 28 G C 1.543 176.470 174.900 0.044 0.000 1.136 28 G CA 1.176 46.299 45.100 0.039 0.000 0.759 28 G HN 0.490 nan 8.290 nan 0.000 0.562 29 L N -0.245 121.033 121.223 0.091 0.000 2.109 29 L HA 0.242 4.581 4.340 -0.002 0.000 0.207 29 L C 1.717 178.586 176.870 -0.002 0.000 1.086 29 L CA 0.847 55.746 54.840 0.098 0.000 0.760 29 L CB -0.281 41.929 42.059 0.251 0.000 0.910 29 L HN 0.435 nan 8.230 nan 0.000 0.437 30 G N -0.219 108.574 108.800 -0.012 0.000 2.678 30 G HA2 -0.108 3.850 3.960 -0.002 0.000 0.175 30 G HA3 -0.108 3.850 3.960 -0.002 0.000 0.175 30 G C -0.737 173.933 174.900 -0.383 0.000 1.078 30 G CA -0.869 44.128 45.100 -0.171 0.000 0.864 30 G HN 0.029 nan 8.290 nan 0.000 0.521 31 F N 0.306 120.219 119.950 -0.062 0.000 2.539 31 F HA 0.485 5.011 4.527 -0.003 0.000 0.318 31 F C 0.459 176.211 175.800 -0.080 0.000 1.135 31 F CA -0.833 57.115 58.000 -0.086 0.000 0.915 31 F CB 2.010 40.927 39.000 -0.138 0.000 1.176 31 F HN 0.110 nan 8.300 nan 0.000 0.440 32 E N 2.774 123.028 120.200 0.090 0.000 2.104 32 E HA 0.262 4.611 4.350 -0.002 0.000 0.278 32 E C -0.864 175.758 176.600 0.037 0.000 1.127 32 E CA -0.268 56.158 56.400 0.044 0.000 0.897 32 E CB 0.894 30.603 29.700 0.016 0.000 1.043 32 E HN 0.244 nan 8.360 nan 0.000 0.410 33 V N 6.095 126.014 119.914 0.008 0.000 2.353 33 V HA 0.195 4.314 4.120 -0.002 0.000 0.264 33 V C -0.015 176.062 176.094 -0.029 0.000 1.049 33 V CA -0.410 61.865 62.300 -0.041 0.000 0.896 33 V CB -0.026 31.759 31.823 -0.063 0.000 1.025 33 V HN 0.494 nan 8.190 nan 0.000 0.475 34 I N 5.585 126.136 120.570 -0.031 0.000 2.392 34 I HA 0.597 4.766 4.170 -0.002 0.000 0.295 34 I C 0.002 176.111 176.117 -0.013 0.000 0.985 34 I CA -0.165 61.126 61.300 -0.015 0.000 1.221 34 I CB 1.828 39.825 38.000 -0.005 0.000 1.366 34 I HN 0.288 nan 8.210 nan 0.000 0.467 35 V N 3.943 123.855 119.914 -0.002 0.000 3.102 35 V HA 0.433 4.551 4.120 -0.002 0.000 0.312 35 V C -0.230 175.870 176.094 0.010 0.000 1.135 35 V CA -0.930 61.374 62.300 0.007 0.000 1.022 35 V CB 2.108 33.937 31.823 0.009 0.000 1.056 35 V HN 0.700 nan 8.190 nan 0.000 0.436 36 E N 0.373 120.581 120.200 0.014 0.000 2.318 36 E HA 0.249 4.598 4.350 -0.002 0.000 0.265 36 E C -0.331 176.274 176.600 0.009 0.000 1.069 36 E CA -0.530 55.877 56.400 0.012 0.000 0.893 36 E CB 1.072 30.780 29.700 0.014 0.000 1.076 36 E HN 0.649 nan 8.360 nan 0.000 0.414 37 Q N 1.454 121.258 119.800 0.007 0.000 2.962 37 Q HA 0.136 4.474 4.340 -0.002 0.000 0.251 37 Q C 0.052 176.055 176.000 0.005 0.000 1.380 37 Q CA 0.755 56.561 55.803 0.006 0.000 0.926 37 Q CB -0.721 28.020 28.738 0.005 0.000 1.704 37 Q HN 0.818 nan 8.270 nan 0.000 0.563 38 G N 1.188 109.991 108.800 0.005 0.000 2.183 38 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.168 38 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.168 38 G C 0.012 174.915 174.900 0.004 0.000 1.008 38 G CA -0.357 44.745 45.100 0.004 0.000 0.677 38 G HN 0.716 nan 8.290 nan 0.000 0.498 39 A N 0.587 123.411 122.820 0.008 0.000 2.489 39 A HA 0.649 4.967 4.320 -0.002 0.000 0.289 39 A C 1.693 179.283 177.584 0.011 0.000 1.216 39 A CA 1.431 53.474 52.037 0.010 0.000 0.883 39 A CB -0.574 18.437 19.000 0.018 0.000 1.110 39 A HN 2.302 nan 8.150 nan 0.000 0.523 40 G N 1.426 110.228 108.800 0.004 0.000 2.151 40 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.156 40 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.156 40 G C 0.574 175.474 174.900 0.000 0.000 1.017 40 G CA 0.032 45.134 45.100 0.003 0.000 0.686 40 G HN 0.947 nan 8.290 nan 0.000 0.503 41 V N 0.560 120.472 119.914 -0.003 0.000 2.515 41 V HA 0.044 4.163 4.120 -0.002 0.000 0.250 41 V C 2.917 179.005 176.094 -0.009 0.000 1.058 41 V CA 3.078 65.375 62.300 -0.005 0.000 1.064 41 V CB -0.600 31.220 31.823 -0.005 0.000 0.675 41 V HN 0.659 nan 8.190 nan 0.000 0.461 42 G N -0.385 108.407 108.800 -0.014 0.000 2.403 42 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.216 42 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.216 42 G C 1.646 176.535 174.900 -0.018 0.000 1.154 42 G CA 0.760 45.849 45.100 -0.020 0.000 0.784 42 G HN 0.589 nan 8.290 nan 0.000 0.538 43 A N -0.053 122.758 122.820 -0.014 0.000 2.172 43 A HA 0.341 4.660 4.320 -0.002 0.000 0.216 43 A C 1.628 179.210 177.584 -0.004 0.000 1.154 43 A CA 1.389 53.421 52.037 -0.009 0.000 0.701 43 A CB -0.312 18.686 19.000 -0.002 0.000 0.789 43 A HN 0.876 nan 8.150 nan 0.000 0.465 44 S N -1.796 113.901 115.700 -0.004 0.000 3.812 44 S HA -0.141 4.328 4.470 -0.002 0.000 0.341 44 S C -0.211 174.391 174.600 0.003 0.000 1.057 44 S CA 0.926 59.125 58.200 -0.002 0.000 1.015 44 S CB -2.209 60.989 63.200 -0.003 0.000 0.893 44 S HN 0.586 nan 8.310 nan 0.000 0.476 45 I N 2.139 122.713 120.570 0.006 0.000 2.411 45 I HA 0.285 4.453 4.170 -0.002 0.000 0.284 45 I C 0.871 176.993 176.117 0.009 0.000 1.012 45 I CA -0.473 60.833 61.300 0.010 0.000 1.119 45 I CB 1.739 39.749 38.000 0.017 0.000 1.261 45 I HN 0.326 nan 8.210 nan 0.000 0.448 46 T N 0.020 114.579 114.554 0.007 0.000 2.860 46 T HA 0.113 4.462 4.350 -0.002 0.000 0.299 46 T C 0.730 175.435 174.700 0.008 0.000 1.045 46 T CA -0.519 61.585 62.100 0.006 0.000 1.071 46 T CB 1.196 70.067 68.868 0.005 0.000 0.985 46 T HN 0.421 nan 8.240 nan 0.000 0.537 47 D N 0.228 120.632 120.400 0.007 0.000 2.178 47 D HA -0.058 4.581 4.640 -0.002 0.000 0.202 47 D C 1.622 177.926 176.300 0.007 0.000 0.974 47 D CA 0.893 54.897 54.000 0.007 0.000 0.841 47 D CB -0.274 40.529 40.800 0.006 0.000 0.953 47 D HN 0.658 nan 8.370 nan 0.000 0.478 48 D N 0.041 120.444 120.400 0.006 0.000 2.183 48 D HA 0.006 4.644 4.640 -0.002 0.000 0.203 48 D C 1.920 178.223 176.300 0.006 0.000 0.969 48 D CA 0.840 54.843 54.000 0.005 0.000 0.842 48 D CB 0.008 40.811 40.800 0.004 0.000 0.957 48 D HN 0.085 nan 8.370 nan 0.000 0.484 49 A N 0.106 122.930 122.820 0.007 0.000 1.969 49 A HA -0.071 4.247 4.320 -0.002 0.000 0.218 49 A C 2.370 179.960 177.584 0.011 0.000 1.169 49 A CA 0.739 52.781 52.037 0.009 0.000 0.635 49 A CB -0.565 18.441 19.000 0.010 0.000 0.810 49 A HN 0.300 nan 8.150 nan 0.000 0.445 50 L N -0.767 120.463 121.223 0.011 0.000 2.109 50 L HA -0.117 4.221 4.340 -0.002 0.000 0.207 50 L C 2.642 179.517 176.870 0.008 0.000 1.086 50 L CA 1.641 56.488 54.840 0.012 0.000 0.760 50 L CB -0.917 41.149 42.059 0.012 0.000 0.910 50 L HN 0.322 nan 8.230 nan 0.000 0.437 51 T N -0.020 114.538 114.554 0.007 0.000 2.867 51 T HA -0.079 4.270 4.350 -0.002 0.000 0.268 51 T C 2.078 176.781 174.700 0.005 0.000 1.057 51 T CA 1.059 63.161 62.100 0.005 0.000 1.136 51 T CB -0.184 68.686 68.868 0.004 0.000 0.874 51 T HN 0.407 nan 8.240 nan 0.000 0.466 52 A N 1.642 124.465 122.820 0.006 0.000 1.940 52 A HA 0.130 4.449 4.320 -0.002 0.000 0.219 52 A C 2.629 180.217 177.584 0.007 0.000 1.176 52 A CA 1.758 53.798 52.037 0.006 0.000 0.631 52 A CB -1.035 17.969 19.000 0.007 0.000 0.814 52 A HN 0.519 nan 8.150 nan 0.000 0.446 53 A N -1.884 120.941 122.820 0.009 0.000 2.014 53 A HA 0.368 4.686 4.320 -0.002 0.000 0.218 53 A C 1.685 179.274 177.584 0.008 0.000 1.163 53 A CA 1.630 53.672 52.037 0.010 0.000 0.652 53 A CB -0.660 18.347 19.000 0.013 0.000 0.808 53 A HN 1.948 nan 8.150 nan 0.000 0.449 54 G N -2.461 106.343 108.800 0.006 0.000 2.330 54 G HA2 0.386 4.345 3.960 -0.002 0.000 0.125 54 G HA3 0.386 4.345 3.960 -0.002 0.000 0.125 54 G C -0.111 174.791 174.900 0.003 0.000 1.060 54 G CA -0.037 45.066 45.100 0.005 0.000 0.743 54 G HN 1.365 nan 8.290 nan 0.000 0.480 55 A N 0.143 122.964 122.820 0.001 0.000 2.337 55 A HA 0.922 5.241 4.320 -0.002 0.000 0.329 55 A C 0.518 178.101 177.584 -0.001 0.000 1.146 55 A CA 0.054 52.090 52.037 -0.003 0.000 0.800 55 A CB 1.107 20.104 19.000 -0.005 0.000 1.220 55 A HN 0.709 nan 8.150 nan 0.000 0.472 56 T N 2.431 116.983 114.554 -0.002 0.000 2.904 56 T HA 0.417 4.766 4.350 -0.002 0.000 0.290 56 T C 0.069 174.770 174.700 0.001 0.000 1.018 56 T CA -0.000 62.099 62.100 -0.000 0.000 1.075 56 T CB 0.351 69.219 68.868 0.000 0.000 0.986 56 T HN 0.363 nan 8.240 nan 0.000 0.523 57 I N 2.353 122.924 120.570 0.002 0.000 2.328 57 I HA 0.437 4.605 4.170 -0.002 0.000 0.287 57 I C 0.704 176.824 176.117 0.004 0.000 1.012 57 I CA -1.121 60.182 61.300 0.004 0.000 1.195 57 I CB 0.175 38.178 38.000 0.004 0.000 1.350 57 I HN 0.702 nan 8.210 nan 0.000 0.464 58 A N 4.838 127.661 122.820 0.005 0.000 2.332 58 A HA 0.482 4.801 4.320 -0.002 0.000 0.258 58 A C 1.206 178.793 177.584 0.006 0.000 1.087 58 A CA -0.160 51.880 52.037 0.006 0.000 0.802 58 A CB 0.484 19.489 19.000 0.007 0.000 1.042 58 A HN 0.746 nan 8.150 nan 0.000 0.489 59 S N -0.543 115.160 115.700 0.006 0.000 2.345 59 S HA 0.022 4.491 4.470 -0.002 0.000 0.219 59 S C 1.158 175.762 174.600 0.006 0.000 1.031 59 S CA 1.444 59.648 58.200 0.005 0.000 0.984 59 S CB -0.324 62.879 63.200 0.005 0.000 0.874 59 S HN 1.146 nan 8.310 nan 0.000 0.451 60 T N -2.009 112.549 114.554 0.007 0.000 2.888 60 T HA 0.784 5.133 4.350 -0.002 0.000 0.288 60 T C 1.001 175.708 174.700 0.011 0.000 1.063 60 T CA -0.284 61.821 62.100 0.008 0.000 1.010 60 T CB 1.536 70.409 68.868 0.008 0.000 1.214 60 T HN 0.026 nan 8.240 nan 0.000 0.533 61 A N 0.410 123.237 122.820 0.012 0.000 1.933 61 A HA 0.237 4.556 4.320 -0.002 0.000 0.218 61 A C 2.499 180.094 177.584 0.017 0.000 1.175 61 A CA 2.017 54.064 52.037 0.016 0.000 0.628 61 A CB -1.509 17.500 19.000 0.016 0.000 0.814 61 A HN 1.257 nan 8.150 nan 0.000 0.444 62 A N -0.757 122.072 122.820 0.014 0.000 1.872 62 A HA -0.145 4.174 4.320 -0.002 0.000 0.214 62 A C 2.088 179.681 177.584 0.014 0.000 1.187 62 A CA 1.430 53.476 52.037 0.015 0.000 0.614 62 A CB -0.554 18.454 19.000 0.012 0.000 0.826 62 A HN 0.613 nan 8.150 nan 0.000 0.442 63 Q N -0.492 119.315 119.800 0.012 0.000 2.226 63 Q HA -0.069 4.270 4.340 -0.002 0.000 0.204 63 Q C 2.291 178.298 176.000 0.011 0.000 0.975 63 Q CA 1.097 56.906 55.803 0.010 0.000 0.866 63 Q CB -0.344 28.399 28.738 0.008 0.000 0.915 63 Q HN 0.693 nan 8.270 nan 0.000 0.440 64 A N 0.764 123.591 122.820 0.013 0.000 1.872 64 A HA -0.096 4.222 4.320 -0.002 0.000 0.214 64 A C 1.943 179.537 177.584 0.017 0.000 1.187 64 A CA 0.964 53.009 52.037 0.014 0.000 0.614 64 A CB -0.396 18.613 19.000 0.016 0.000 0.826 64 A HN 0.279 nan 8.150 nan 0.000 0.442 65 L N 0.583 121.819 121.223 0.022 0.000 2.418 65 L HA -0.062 4.277 4.340 -0.002 0.000 0.218 65 L C 2.782 179.668 176.870 0.027 0.000 1.125 65 L CA 0.919 55.776 54.840 0.028 0.000 0.835 65 L CB -0.251 41.828 42.059 0.034 0.000 0.953 65 L HN 0.570 nan 8.230 nan 0.000 0.454 66 S N -0.154 115.559 115.700 0.021 0.000 2.368 66 S HA -0.227 4.241 4.470 -0.002 0.000 0.225 66 S C 1.485 176.097 174.600 0.020 0.000 1.030 66 S CA 0.897 59.109 58.200 0.019 0.000 0.999 66 S CB -0.259 62.950 63.200 0.015 0.000 0.844 66 S HN 0.541 nan 8.310 nan 0.000 0.459 67 Q N 1.142 120.954 119.800 0.019 0.000 2.241 67 Q HA 0.542 4.881 4.340 -0.002 0.000 0.296 67 Q C -0.580 175.434 176.000 0.024 0.000 0.889 67 Q CA -0.201 55.613 55.803 0.019 0.000 1.089 67 Q CB 0.863 29.609 28.738 0.013 0.000 1.195 67 Q HN 0.617 nan 8.270 nan 0.000 0.451 68 A N 0.747 123.585 122.820 0.031 0.000 2.294 68 A HA 0.233 4.552 4.320 -0.002 0.000 0.316 68 A C 0.010 177.627 177.584 0.055 0.000 1.359 68 A CA -0.509 51.551 52.037 0.039 0.000 0.956 68 A CB 0.414 19.436 19.000 0.036 0.000 1.155 68 A HN 0.080 nan 8.150 nan 0.000 0.544 69 D N 1.053 121.493 120.400 0.067 0.000 2.178 69 D HA 0.026 4.664 4.640 -0.002 0.000 0.202 69 D C 0.388 176.761 176.300 0.122 0.000 0.974 69 D CA 1.510 55.562 54.000 0.087 0.000 0.841 69 D CB 0.156 41.007 40.800 0.084 0.000 0.953 69 D HN 0.294 nan 8.370 nan 0.000 0.478 70 V N 0.253 120.236 119.914 0.116 0.000 2.789 70 V HA 0.456 4.575 4.120 -0.002 0.000 0.311 70 V C -0.404 175.723 176.094 0.055 0.000 1.073 70 V CA -0.879 61.487 62.300 0.111 0.000 0.921 70 V CB 2.959 34.827 31.823 0.075 0.000 1.009 70 V HN -0.317 nan 8.190 nan 0.000 0.426 71 V N 2.517 122.522 119.914 0.151 0.000 2.525 71 V HA 0.481 4.599 4.120 -0.002 0.000 0.299 71 V C -1.447 174.876 176.094 0.382 0.000 1.034 71 V CA -0.562 61.840 62.300 0.170 0.000 0.863 71 V CB 2.013 33.923 31.823 0.145 0.000 0.999 71 V HN 0.839 nan 8.190 nan 0.000 0.423 72 W N 4.386 125.718 121.300 0.053 0.000 2.376 72 W HA 0.701 5.359 4.660 -0.003 0.000 0.312 72 W C 0.151 176.724 176.519 0.089 0.000 1.060 72 W CA -1.231 56.160 57.345 0.076 0.000 1.221 72 W CB 1.292 30.783 29.460 0.053 0.000 1.281 72 W HN 0.400 nan 8.180 nan 0.000 0.456 73 K N 1.189 121.764 120.400 0.291 0.000 2.395 73 K HA 0.566 4.884 4.320 -0.002 0.000 0.245 73 K C 0.271 176.978 176.600 0.178 0.000 1.017 73 K CA -0.799 55.600 56.287 0.187 0.000 0.852 73 K CB 2.779 35.355 32.500 0.127 0.000 1.311 73 K HN 0.071 nan 8.250 nan 0.000 0.452 74 V N 0.115 120.030 119.914 0.002 0.000 2.490 74 V HA -0.014 4.104 4.120 -0.002 0.000 0.238 74 V C 0.657 176.668 176.094 -0.139 0.000 1.056 74 V CA 0.834 62.953 62.300 -0.301 0.000 1.075 74 V CB 0.010 31.510 31.823 -0.539 0.000 0.746 74 V HN 0.568 nan 8.190 nan 0.000 0.479 75 Q N 1.149 120.899 119.800 -0.085 0.000 2.317 75 Q HA 0.272 4.611 4.340 -0.002 0.000 0.229 75 Q C 0.110 176.143 176.000 0.055 0.000 0.984 75 Q CA -0.353 55.445 55.803 -0.009 0.000 0.911 75 Q CB 0.718 29.438 28.738 -0.031 0.000 1.217 75 Q HN 0.616 nan 8.270 nan 0.000 0.501 76 R N 0.372 120.920 120.500 0.081 0.000 2.698 76 R HA 0.224 4.562 4.340 -0.002 0.000 0.266 76 R C -2.244 174.081 176.300 0.042 0.000 1.026 76 R CA -1.178 54.960 56.100 0.063 0.000 1.102 76 R CB -0.988 29.346 30.300 0.057 0.000 0.978 76 R HN 0.189 nan 8.270 nan 0.000 0.436 77 P HA -0.018 nan 4.420 nan 0.000 0.269 77 P C -0.412 176.902 177.300 0.023 0.000 1.215 77 P CA 0.027 63.147 63.100 0.032 0.000 0.780 77 P CB 0.560 32.281 31.700 0.035 0.000 0.898 78 M N 1.373 120.983 119.600 0.018 0.000 2.217 78 M HA 0.131 4.610 4.480 -0.002 0.000 0.354 78 M C 0.994 177.302 176.300 0.012 0.000 1.225 78 M CA 0.048 55.355 55.300 0.013 0.000 1.137 78 M CB 0.333 32.939 32.600 0.009 0.000 1.576 78 M HN 0.411 nan 8.290 nan 0.000 0.461 79 T N 0.185 114.745 114.554 0.009 0.000 2.766 79 T HA 0.370 4.719 4.350 -0.002 0.000 0.295 79 T C 1.200 175.904 174.700 0.007 0.000 1.024 79 T CA -0.371 61.733 62.100 0.008 0.000 1.018 79 T CB 0.995 69.867 68.868 0.005 0.000 1.002 79 T HN 0.714 nan 8.240 nan 0.000 0.532 80 A N 0.006 122.829 122.820 0.006 0.000 1.908 80 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 80 A C 2.297 179.884 177.584 0.004 0.000 1.181 80 A CA 1.841 53.881 52.037 0.005 0.000 0.627 80 A CB -1.160 17.843 19.000 0.005 0.000 0.818 80 A HN 1.040 nan 8.150 nan 0.000 0.445 81 E N -0.260 119.942 120.200 0.003 0.000 2.130 81 E HA -0.273 4.075 4.350 -0.002 0.000 0.196 81 E C 1.897 178.498 176.600 0.003 0.000 0.998 81 E CA 1.533 57.934 56.400 0.003 0.000 0.806 81 E CB -0.161 29.540 29.700 0.002 0.000 0.738 81 E HN 0.767 nan 8.360 nan 0.000 0.459 82 E N -1.553 118.649 120.200 0.003 0.000 2.338 82 E HA -0.093 4.256 4.350 -0.002 0.000 0.197 82 E C 1.074 177.676 176.600 0.003 0.000 1.007 82 E CA 0.784 57.186 56.400 0.003 0.000 0.849 82 E CB 0.228 29.930 29.700 0.004 0.000 0.774 82 E HN 0.430 nan 8.360 nan 0.000 0.506 83 G N -0.346 108.456 108.800 0.003 0.000 4.455 83 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.182 83 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.182 83 G C 0.069 174.971 174.900 0.004 0.000 1.631 83 G CA -0.031 45.070 45.100 0.003 0.000 0.878 83 G HN 0.286 nan 8.290 nan 0.000 0.295 84 T N -0.469 114.088 114.554 0.005 0.000 2.841 84 T HA 0.557 4.906 4.350 -0.002 0.000 0.285 84 T C -1.492 173.212 174.700 0.008 0.000 0.991 84 T CA -0.294 61.809 62.100 0.006 0.000 0.966 84 T CB 2.501 71.372 68.868 0.006 0.000 0.962 84 T HN 0.070 nan 8.240 nan 0.000 0.438 85 D N 2.194 122.599 120.400 0.008 0.000 2.545 85 D HA 0.091 4.730 4.640 -0.002 0.000 0.227 85 D C 1.055 177.363 176.300 0.013 0.000 1.150 85 D CA -0.031 53.974 54.000 0.010 0.000 1.046 85 D CB 0.235 41.040 40.800 0.009 0.000 1.098 85 D HN 0.682 nan 8.370 nan 0.000 0.502 86 E N 0.783 120.992 120.200 0.015 0.000 2.150 86 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 86 E C 1.998 178.612 176.600 0.023 0.000 0.985 86 E CA 0.579 56.990 56.400 0.019 0.000 0.814 86 E CB 0.465 30.178 29.700 0.021 0.000 0.752 86 E HN 0.326 nan 8.360 nan 0.000 0.466 87 V N 1.365 121.291 119.914 0.021 0.000 2.407 87 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 87 V C 2.319 178.425 176.094 0.021 0.000 1.055 87 V CA 1.849 64.162 62.300 0.022 0.000 1.049 87 V CB -0.658 31.174 31.823 0.016 0.000 0.662 87 V HN 0.300 nan 8.190 nan 0.000 0.455 88 A N -0.322 122.508 122.820 0.017 0.000 2.014 88 A HA -0.042 4.276 4.320 -0.002 0.000 0.218 88 A C 2.187 179.782 177.584 0.018 0.000 1.163 88 A CA 1.231 53.277 52.037 0.016 0.000 0.652 88 A CB -0.417 18.590 19.000 0.012 0.000 0.808 88 A HN 0.515 nan 8.150 nan 0.000 0.449 89 L N -0.276 120.958 121.223 0.020 0.000 2.046 89 L HA -0.067 4.271 4.340 -0.002 0.000 0.208 89 L C 0.612 177.497 176.870 0.026 0.000 1.077 89 L CA 0.431 55.284 54.840 0.022 0.000 0.747 89 L CB -0.662 41.411 42.059 0.022 0.000 0.896 89 L HN 0.276 nan 8.230 nan 0.000 0.432 90 I N 1.188 121.777 120.570 0.032 0.000 2.683 90 I HA -0.099 4.070 4.170 -0.002 0.000 0.286 90 I C 0.859 176.997 176.117 0.034 0.000 1.175 90 I CA 0.237 61.560 61.300 0.039 0.000 1.429 90 I CB 0.303 38.333 38.000 0.049 0.000 1.371 90 I HN 0.073 nan 8.210 nan 0.000 0.569 91 K N 7.562 127.983 120.400 0.036 0.000 2.448 91 K HA 0.002 4.320 4.320 -0.002 0.000 0.278 91 K C 0.165 176.785 176.600 0.032 0.000 1.009 91 K CA -0.318 55.988 56.287 0.031 0.000 0.995 91 K CB 0.476 32.995 32.500 0.032 0.000 0.917 91 K HN 0.613 nan 8.250 nan 0.000 0.481 92 E N 3.659 123.874 120.200 0.025 0.000 2.292 92 E HA 0.137 4.486 4.350 -0.002 0.000 0.265 92 E C 0.431 177.046 176.600 0.026 0.000 1.093 92 E CA 0.113 56.526 56.400 0.023 0.000 0.922 92 E CB 0.429 30.139 29.700 0.016 0.000 1.001 92 E HN 0.896 nan 8.360 nan 0.000 0.444 93 G N 2.134 110.953 108.800 0.031 0.000 2.229 93 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.189 93 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.189 93 G C 0.345 175.278 174.900 0.054 0.000 1.000 93 G CA -0.235 44.887 45.100 0.036 0.000 0.663 93 G HN 0.920 nan 8.290 nan 0.000 0.493 94 A N -0.288 122.568 122.820 0.060 0.000 2.296 94 A HA 0.738 5.057 4.320 -0.002 0.000 0.264 94 A C 0.291 177.943 177.584 0.112 0.000 1.097 94 A CA 0.350 52.438 52.037 0.085 0.000 0.811 94 A CB 1.013 20.061 19.000 0.080 0.000 1.072 94 A HN 1.096 nan 8.150 nan 0.000 0.495 95 V N 1.548 121.558 119.914 0.160 0.000 2.334 95 V HA 0.318 4.437 4.120 -0.002 0.000 0.281 95 V C -0.422 175.832 176.094 0.266 0.000 1.016 95 V CA -0.339 62.103 62.300 0.236 0.000 0.832 95 V CB 0.764 32.768 31.823 0.301 0.000 0.999 95 V HN 0.738 nan 8.190 nan 0.000 0.439 96 L N 6.482 127.847 121.223 0.237 0.000 2.334 96 L HA 0.690 5.029 4.340 -0.002 0.000 0.277 96 L C -0.252 176.796 176.870 0.296 0.000 1.075 96 L CA 0.254 55.233 54.840 0.231 0.000 0.804 96 L CB 1.269 43.410 42.059 0.136 0.000 1.174 96 L HN 0.622 nan 8.230 nan 0.000 0.438 97 M N 6.479 126.243 119.600 0.273 0.000 2.149 97 M HA 0.475 4.954 4.480 -0.002 0.000 0.273 97 M C -1.223 175.129 176.300 0.085 0.000 0.972 97 M CA -0.485 54.914 55.300 0.165 0.000 0.984 97 M CB 1.532 34.175 32.600 0.072 0.000 1.699 97 M HN 0.854 nan 8.290 nan 0.000 0.462 98 C N -1.084 118.262 119.300 0.078 0.000 3.259 98 C HA 0.412 4.870 4.460 -0.002 0.000 0.344 98 C C -0.213 174.867 174.990 0.151 0.000 1.401 98 C CA -0.973 58.144 59.018 0.164 0.000 1.219 98 C CB 1.731 29.572 27.740 0.168 0.000 1.521 98 C HN 0.940 nan 8.230 nan 0.000 0.455 99 H N 1.538 120.716 119.070 0.181 0.000 3.432 99 H HA 0.191 4.745 4.556 -0.003 0.000 0.252 99 H C 0.763 176.116 175.328 0.041 0.000 1.397 99 H CA 0.691 56.800 56.048 0.102 0.000 1.549 99 H CB 0.222 30.059 29.762 0.124 0.000 1.699 99 H HN 0.679 nan 8.280 nan 0.000 0.523 100 L N 3.510 124.671 121.223 -0.103 0.000 2.201 100 L HA -0.059 4.280 4.340 -0.002 0.000 0.212 100 L C 1.777 178.590 176.870 -0.095 0.000 1.105 100 L CA 0.952 55.753 54.840 -0.066 0.000 0.775 100 L CB -0.163 41.850 42.059 -0.075 0.000 0.913 100 L HN 0.887 nan 8.230 nan 0.000 0.440 101 G N -0.410 108.191 108.800 -0.331 0.000 2.338 101 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.296 101 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.296 101 G C 1.041 175.878 174.900 -0.105 0.000 1.040 101 G CA 0.471 45.451 45.100 -0.199 0.000 1.004 101 G HN 0.478 nan 8.290 nan 0.000 0.509 102 A N -0.459 122.279 122.820 -0.136 0.000 1.859 102 A HA 0.028 4.346 4.320 -0.002 0.000 0.217 102 A C 2.457 180.006 177.584 -0.059 0.000 1.198 102 A CA 2.139 54.124 52.037 -0.086 0.000 0.629 102 A CB -0.293 18.651 19.000 -0.094 0.000 0.830 102 A HN 0.994 nan 8.150 nan 0.000 0.446 103 L N -0.117 121.069 121.223 -0.061 0.000 2.187 103 L HA -0.133 4.205 4.340 -0.002 0.000 0.213 103 L C 2.661 179.514 176.870 -0.028 0.000 1.100 103 L CA 2.242 57.056 54.840 -0.043 0.000 0.765 103 L CB -0.962 41.069 42.059 -0.046 0.000 0.904 103 L HN 0.432 nan 8.230 nan 0.000 0.437 104 T N -0.985 113.556 114.554 -0.022 0.000 2.735 104 T HA -0.005 4.344 4.350 -0.002 0.000 0.256 104 T C 0.927 175.622 174.700 -0.008 0.000 1.042 104 T CA 0.850 62.945 62.100 -0.009 0.000 1.147 104 T CB -0.152 68.720 68.868 0.006 0.000 0.865 104 T HN 0.241 nan 8.240 nan 0.000 0.421 105 N N 2.188 120.882 118.700 -0.009 0.000 3.229 105 N HA 0.222 4.960 4.740 -0.002 0.000 0.275 105 N C 0.884 176.387 175.510 -0.012 0.000 1.225 105 N CA -0.101 52.946 53.050 -0.005 0.000 1.119 105 N CB 0.923 39.412 38.487 0.003 0.000 1.392 105 N HN 0.250 nan 8.380 nan 0.000 0.520 106 R N 1.450 121.942 120.500 -0.013 0.000 2.092 106 R HA -0.026 4.313 4.340 -0.002 0.000 0.231 106 R C -0.794 175.498 176.300 -0.012 0.000 1.119 106 R CA 1.019 57.110 56.100 -0.015 0.000 0.970 106 R CB -0.490 29.801 30.300 -0.015 0.000 0.864 106 R HN 0.200 nan 8.270 nan 0.000 0.440 107 P HA -0.115 nan 4.420 nan 0.000 0.219 107 P C 1.233 178.531 177.300 -0.004 0.000 1.146 107 P CA 0.935 64.031 63.100 -0.005 0.000 0.808 107 P CB 0.080 31.779 31.700 -0.002 0.000 0.779 108 V N -0.656 119.256 119.914 -0.004 0.000 2.358 108 V HA -0.171 3.948 4.120 -0.002 0.000 0.246 108 V C 2.409 178.499 176.094 -0.008 0.000 1.047 108 V CA 1.654 63.952 62.300 -0.002 0.000 1.035 108 V CB -1.108 30.716 31.823 0.001 0.000 0.658 108 V HN -0.027 nan 8.190 nan 0.000 0.452 109 V N -0.051 119.854 119.914 -0.016 0.000 2.515 109 V HA -0.237 3.882 4.120 -0.002 0.000 0.250 109 V C 2.409 178.490 176.094 -0.021 0.000 1.058 109 V CA 1.983 64.268 62.300 -0.024 0.000 1.064 109 V CB -0.576 31.227 31.823 -0.033 0.000 0.675 109 V HN 0.657 nan 8.190 nan 0.000 0.461 110 E N 0.731 120.921 120.200 -0.016 0.000 2.070 110 E HA -0.283 4.066 4.350 -0.002 0.000 0.197 110 E C 2.257 178.851 176.600 -0.010 0.000 1.004 110 E CA 1.686 58.078 56.400 -0.013 0.000 0.805 110 E CB -0.213 29.481 29.700 -0.009 0.000 0.744 110 E HN 0.566 nan 8.360 nan 0.000 0.451 111 A N 0.794 123.610 122.820 -0.006 0.000 1.933 111 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 111 A C 2.207 179.790 177.584 -0.003 0.000 1.175 111 A CA 1.147 53.183 52.037 -0.002 0.000 0.628 111 A CB -0.588 18.413 19.000 0.001 0.000 0.814 111 A HN 0.302 nan 8.150 nan 0.000 0.444 112 L N -0.653 120.567 121.223 -0.006 0.000 2.141 112 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 112 L C 2.683 179.544 176.870 -0.015 0.000 1.094 112 L CA 1.630 56.465 54.840 -0.009 0.000 0.763 112 L CB -0.756 41.294 42.059 -0.016 0.000 0.908 112 L HN 0.337 nan 8.230 nan 0.000 0.437 113 T N -0.839 113.703 114.554 -0.019 0.000 2.821 113 T HA -0.212 4.137 4.350 -0.002 0.000 0.267 113 T C 1.886 176.579 174.700 -0.012 0.000 1.046 113 T CA 1.245 63.333 62.100 -0.020 0.000 1.139 113 T CB -0.092 68.763 68.868 -0.022 0.000 0.871 113 T HN 0.231 nan 8.240 nan 0.000 0.454 114 K N 1.746 122.141 120.400 -0.008 0.000 2.147 114 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 114 K C 1.554 178.154 176.600 -0.001 0.000 1.049 114 K CA 0.933 57.217 56.287 -0.004 0.000 0.936 114 K CB 0.103 32.602 32.500 -0.002 0.000 0.722 114 K HN 0.368 nan 8.250 nan 0.000 0.446 115 R N 0.097 120.597 120.500 0.001 0.000 2.834 115 R HA 0.201 4.539 4.340 -0.002 0.000 0.362 115 R C -0.789 175.515 176.300 0.006 0.000 1.147 115 R CA -0.499 55.604 56.100 0.005 0.000 1.125 115 R CB 0.366 30.671 30.300 0.008 0.000 1.361 115 R HN -0.087 nan 8.270 nan 0.000 0.598 116 K N 0.809 121.210 120.400 0.002 0.000 3.035 116 K HA -0.183 4.136 4.320 -0.002 0.000 0.262 116 K C -0.407 176.197 176.600 0.007 0.000 1.024 116 K CA 0.828 57.117 56.287 0.003 0.000 0.748 116 K CB -1.591 30.914 32.500 0.008 0.000 1.247 116 K HN 0.549 nan 8.250 nan 0.000 0.482 117 I N 1.345 121.917 120.570 0.003 0.000 2.315 117 I HA 0.039 4.208 4.170 -0.002 0.000 0.291 117 I C 0.711 176.818 176.117 -0.018 0.000 1.006 117 I CA -0.292 61.015 61.300 0.011 0.000 1.265 117 I CB 1.485 39.496 38.000 0.019 0.000 1.387 117 I HN -0.073 nan 8.210 nan 0.000 0.475 118 T N 6.695 121.244 114.554 -0.008 0.000 2.992 118 T HA 0.402 4.751 4.350 -0.002 0.000 0.299 118 T C 0.248 174.843 174.700 -0.175 0.000 1.027 118 T CA -0.441 61.605 62.100 -0.091 0.000 1.001 118 T CB 0.029 68.898 68.868 0.001 0.000 1.005 118 T HN 0.626 nan 8.240 nan 0.000 0.599 119 A N 3.663 126.335 122.820 -0.246 0.000 2.290 119 A HA 0.666 4.984 4.320 -0.002 0.000 0.310 119 A C -0.912 176.469 177.584 -0.338 0.000 1.202 119 A CA -0.623 51.313 52.037 -0.168 0.000 0.837 119 A CB 0.420 19.373 19.000 -0.079 0.000 1.139 119 A HN 0.780 nan 8.150 nan 0.000 0.509 120 Y N 1.477 121.795 120.300 0.030 0.000 2.345 120 Y HA 0.486 5.035 4.550 -0.001 0.000 0.331 120 Y C 0.652 176.482 175.900 -0.117 0.000 0.959 120 Y CA -0.297 57.793 58.100 -0.016 0.000 1.204 120 Y CB 1.809 40.315 38.460 0.077 0.000 1.135 120 Y HN 0.793 nan 8.280 nan 0.000 0.477 121 A N 4.953 127.754 122.820 -0.033 0.000 2.310 121 A HA 0.287 4.605 4.320 -0.002 0.000 0.300 121 A C 0.853 178.323 177.584 -0.189 0.000 1.269 121 A CA -0.476 51.492 52.037 -0.115 0.000 0.909 121 A CB 0.241 19.165 19.000 -0.127 0.000 1.144 121 A HN 0.853 nan 8.150 nan 0.000 0.540 122 M N 1.700 121.172 119.600 -0.213 0.000 2.419 122 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 122 M C 2.012 178.194 176.300 -0.196 0.000 1.082 122 M CA 1.073 56.204 55.300 -0.281 0.000 1.119 122 M CB -0.747 31.679 32.600 -0.291 0.000 1.398 122 M HN 0.953 nan 8.290 nan 0.000 0.453 123 E N 1.044 121.136 120.200 -0.179 0.000 2.274 123 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 123 E C 1.052 177.582 176.600 -0.117 0.000 0.996 123 E CA 0.790 57.116 56.400 -0.124 0.000 0.840 123 E CB -0.518 29.040 29.700 -0.237 0.000 0.772 123 E HN 0.482 nan 8.360 nan 0.000 0.491 124 L N 1.548 122.688 121.223 -0.140 0.000 2.888 124 L HA 0.294 4.632 4.340 -0.002 0.000 0.237 124 L C 0.602 177.418 176.870 -0.091 0.000 1.288 124 L CA -0.622 54.155 54.840 -0.106 0.000 1.110 124 L CB -0.369 41.630 42.059 -0.098 0.000 1.441 124 L HN 0.046 nan 8.230 nan 0.000 0.474 125 M N 1.800 121.342 119.600 -0.097 0.000 2.217 125 M HA 0.321 4.799 4.480 -0.002 0.000 0.354 125 M C -2.196 174.085 176.300 -0.032 0.000 1.225 125 M CA -1.609 53.644 55.300 -0.077 0.000 1.137 125 M CB 0.344 32.889 32.600 -0.092 0.000 1.576 125 M HN -0.157 nan 8.290 nan 0.000 0.461 126 P HA 0.172 nan 4.420 nan 0.000 0.271 126 P C -1.153 176.159 177.300 0.021 0.000 1.216 126 P CA 0.003 63.111 63.100 0.015 0.000 0.771 126 P CB 0.316 32.034 31.700 0.030 0.000 0.864 127 R N 3.235 123.756 120.500 0.035 0.000 3.247 127 R HA 0.236 4.574 4.340 -0.002 0.000 0.212 127 R C 0.323 176.646 176.300 0.039 0.000 1.604 127 R CA -0.018 56.109 56.100 0.045 0.000 1.279 127 R CB -0.961 29.387 30.300 0.080 0.000 1.277 127 R HN 0.551 nan 8.270 nan 0.000 0.669 128 I N -2.613 117.974 120.570 0.028 0.000 2.689 128 I HA 0.354 4.523 4.170 -0.002 0.000 0.299 128 I C 0.987 177.114 176.117 0.018 0.000 1.059 128 I CA -0.941 60.374 61.300 0.024 0.000 1.055 128 I CB 2.355 40.371 38.000 0.026 0.000 1.243 128 I HN 0.033 nan 8.210 nan 0.000 0.425 129 S N 3.134 118.842 115.700 0.013 0.000 2.380 129 S HA -0.254 4.215 4.470 -0.002 0.000 0.229 129 S C 1.758 176.362 174.600 0.007 0.000 1.043 129 S CA 2.209 60.414 58.200 0.009 0.000 1.038 129 S CB -0.629 62.575 63.200 0.006 0.000 0.872 129 S HN 0.864 nan 8.310 nan 0.000 0.456 130 R N 1.653 122.158 120.500 0.008 0.000 2.235 130 R HA 0.244 4.582 4.340 -0.002 0.000 0.213 130 R C 2.059 178.363 176.300 0.007 0.000 1.059 130 R CA 0.991 57.094 56.100 0.005 0.000 0.997 130 R CB -0.431 29.872 30.300 0.005 0.000 0.884 130 R HN 0.357 nan 8.270 nan 0.000 0.462 131 A N 1.427 124.254 122.820 0.012 0.000 2.167 131 A HA -0.066 4.253 4.320 -0.002 0.000 0.214 131 A C 1.877 179.459 177.584 -0.004 0.000 1.151 131 A CA 0.516 52.560 52.037 0.012 0.000 0.735 131 A CB -0.198 18.811 19.000 0.016 0.000 0.802 131 A HN 0.445 nan 8.150 nan 0.000 0.467 132 Q N 0.121 119.919 119.800 -0.004 0.000 2.197 132 Q HA -0.173 4.165 4.340 -0.002 0.000 0.207 132 Q C 2.265 178.254 176.000 -0.020 0.000 0.984 132 Q CA 1.799 57.596 55.803 -0.009 0.000 0.869 132 Q CB -0.302 28.434 28.738 -0.003 0.000 0.906 132 Q HN 0.699 nan 8.270 nan 0.000 0.426 133 S N 0.673 116.363 115.700 -0.018 0.000 2.372 133 S HA -0.206 4.263 4.470 -0.002 0.000 0.227 133 S C 1.734 176.306 174.600 -0.047 0.000 1.044 133 S CA 1.774 59.959 58.200 -0.025 0.000 1.050 133 S CB -0.156 63.035 63.200 -0.016 0.000 0.901 133 S HN 0.384 nan 8.310 nan 0.000 0.447 134 M N 0.503 120.075 119.600 -0.046 0.000 2.414 134 M HA 0.221 4.700 4.480 -0.002 0.000 0.251 134 M C 0.062 176.275 176.300 -0.145 0.000 1.116 134 M CA 0.022 55.272 55.300 -0.084 0.000 1.056 134 M CB 0.143 32.737 32.600 -0.010 0.000 1.388 134 M HN -0.057 nan 8.290 nan 0.000 0.487 135 D N 1.837 122.178 120.400 -0.099 0.000 2.358 135 D HA 0.052 4.691 4.640 -0.002 0.000 0.258 135 D C 1.040 177.278 176.300 -0.102 0.000 1.223 135 D CA 0.078 54.022 54.000 -0.093 0.000 0.886 135 D CB 0.704 41.478 40.800 -0.043 0.000 1.120 135 D HN 0.413 nan 8.370 nan 0.000 0.482 136 I N 1.338 121.830 120.570 -0.131 0.000 2.500 136 I HA -0.094 4.075 4.170 -0.002 0.000 0.252 136 I C 1.795 177.943 176.117 0.052 0.000 1.142 136 I CA 0.267 61.521 61.300 -0.076 0.000 1.451 136 I CB -0.116 37.818 38.000 -0.110 0.000 1.093 136 I HN 0.284 nan 8.210 nan 0.000 0.430 137 L N 1.590 122.840 121.223 0.045 0.000 2.046 137 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 137 L C 3.081 179.979 176.870 0.046 0.000 1.077 137 L CA 1.534 56.411 54.840 0.061 0.000 0.747 137 L CB -0.794 41.294 42.059 0.050 0.000 0.896 137 L HN 0.405 nan 8.230 nan 0.000 0.432 138 A N 0.333 123.170 122.820 0.028 0.000 1.854 138 A HA -0.202 4.116 4.320 -0.002 0.000 0.214 138 A C 2.551 180.154 177.584 0.032 0.000 1.192 138 A CA 1.855 53.908 52.037 0.028 0.000 0.611 138 A CB -0.829 18.181 19.000 0.016 0.000 0.832 138 A HN 0.493 nan 8.150 nan 0.000 0.442 139 S N -0.543 115.172 115.700 0.025 0.000 2.365 139 S HA -0.277 4.192 4.470 -0.002 0.000 0.225 139 S C 1.921 176.554 174.600 0.055 0.000 1.039 139 S CA 1.731 59.950 58.200 0.032 0.000 1.033 139 S CB -0.549 62.664 63.200 0.022 0.000 0.887 139 S HN 0.532 nan 8.310 nan 0.000 0.447 140 Q N 1.644 121.490 119.800 0.077 0.000 2.123 140 Q HA 0.015 4.354 4.340 -0.002 0.000 0.199 140 Q C 2.761 178.794 176.000 0.055 0.000 0.966 140 Q CA 1.743 57.590 55.803 0.075 0.000 0.845 140 Q CB -1.034 27.757 28.738 0.089 0.000 0.907 140 Q HN 0.868 nan 8.270 nan 0.000 0.439 141 S N 0.587 116.319 115.700 0.053 0.000 2.453 141 S HA -0.082 4.386 4.470 -0.002 0.000 0.231 141 S C 1.671 176.307 174.600 0.060 0.000 1.005 141 S CA 0.915 59.147 58.200 0.052 0.000 0.949 141 S CB -0.268 62.962 63.200 0.050 0.000 0.774 141 S HN 0.348 nan 8.310 nan 0.000 0.510 142 N N 1.626 120.360 118.700 0.057 0.000 2.120 142 N HA -0.032 4.707 4.740 -0.002 0.000 0.188 142 N C 1.715 177.275 175.510 0.084 0.000 1.024 142 N CA 1.476 54.563 53.050 0.061 0.000 0.852 142 N CB -0.260 38.253 38.487 0.043 0.000 1.003 142 N HN 0.450 nan 8.380 nan 0.000 0.424 143 L N 0.684 121.952 121.223 0.075 0.000 2.201 143 L HA -0.051 4.288 4.340 -0.002 0.000 0.212 143 L C 2.518 179.476 176.870 0.147 0.000 1.105 143 L CA 0.840 55.742 54.840 0.104 0.000 0.775 143 L CB -0.272 41.825 42.059 0.062 0.000 0.913 143 L HN 0.172 nan 8.230 nan 0.000 0.440 144 A N 0.017 122.896 122.820 0.099 0.000 2.014 144 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 144 A C 2.372 180.008 177.584 0.085 0.000 1.163 144 A CA 1.353 53.440 52.037 0.083 0.000 0.652 144 A CB -0.853 18.182 19.000 0.057 0.000 0.808 144 A HN 0.410 nan 8.150 nan 0.000 0.449 145 G N -1.457 107.402 108.800 0.099 0.000 2.396 145 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.214 145 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.214 145 G C 1.489 176.451 174.900 0.103 0.000 1.166 145 G CA 1.091 46.246 45.100 0.091 0.000 0.793 145 G HN 0.592 nan 8.290 nan 0.000 0.533 146 Y N 1.409 121.723 120.300 0.024 0.000 2.070 146 Y HA -0.142 4.407 4.550 -0.002 0.000 0.280 146 Y C 2.799 178.707 175.900 0.013 0.000 1.148 146 Y CA 2.308 60.418 58.100 0.016 0.000 1.125 146 Y CB -0.296 38.170 38.460 0.009 0.000 0.975 146 Y HN 0.132 nan 8.280 nan 0.000 0.492 147 R N 0.474 120.899 120.500 -0.125 0.000 2.189 147 R HA -0.034 4.304 4.340 -0.002 0.000 0.218 147 R C 2.330 178.540 176.300 -0.149 0.000 1.074 147 R CA 0.887 56.837 56.100 -0.250 0.000 0.991 147 R CB -0.491 29.816 30.300 0.012 0.000 0.883 147 R HN 0.513 nan 8.270 nan 0.000 0.457 148 A N 0.223 123.005 122.820 -0.062 0.000 1.903 148 A HA -0.199 4.119 4.320 -0.002 0.000 0.219 148 A C 2.156 179.713 177.584 -0.045 0.000 1.191 148 A CA 2.077 54.101 52.037 -0.022 0.000 0.638 148 A CB -0.771 18.236 19.000 0.012 0.000 0.823 148 A HN 0.221 nan 8.150 nan 0.000 0.451 149 V N 0.365 120.218 119.914 -0.102 0.000 2.427 149 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 149 V C 2.417 178.390 176.094 -0.201 0.000 1.051 149 V CA 1.619 63.857 62.300 -0.104 0.000 1.048 149 V CB -0.660 31.086 31.823 -0.128 0.000 0.666 149 V HN 0.519 nan 8.190 nan 0.000 0.456 150 I N 0.341 120.726 120.570 -0.307 0.000 2.252 150 I HA -0.160 4.008 4.170 -0.002 0.000 0.245 150 I C 2.276 178.360 176.117 -0.055 0.000 1.102 150 I CA 1.518 62.670 61.300 -0.245 0.000 1.385 150 I CB -1.319 36.482 38.000 -0.332 0.000 1.064 150 I HN 0.325 nan 8.210 nan 0.000 0.414 151 D N 1.057 121.442 120.400 -0.025 0.000 2.117 151 D HA -0.120 4.518 4.640 -0.002 0.000 0.197 151 D C 2.288 178.670 176.300 0.137 0.000 0.987 151 D CA 1.514 55.564 54.000 0.084 0.000 0.829 151 D CB -0.518 40.335 40.800 0.088 0.000 0.961 151 D HN 0.357 nan 8.370 nan 0.000 0.460 152 G N 0.943 109.798 108.800 0.092 0.000 2.459 152 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.217 152 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.217 152 G C 1.745 176.799 174.900 0.256 0.000 1.183 152 G CA 1.568 46.758 45.100 0.149 0.000 0.776 152 G HN 0.405 nan 8.290 nan 0.000 0.552 153 A N -0.315 122.612 122.820 0.178 0.000 1.940 153 A HA -0.079 4.239 4.320 -0.002 0.000 0.219 153 A C 2.250 179.968 177.584 0.223 0.000 1.176 153 A CA 1.810 53.958 52.037 0.185 0.000 0.631 153 A CB -0.665 18.195 19.000 -0.232 0.000 0.814 153 A HN 0.501 nan 8.150 nan 0.000 0.446 154 Y N 0.395 120.738 120.300 0.071 0.000 2.242 154 Y HA -0.123 4.426 4.550 -0.002 0.000 0.291 154 Y C 2.187 178.147 175.900 0.101 0.000 1.137 154 Y CA 1.962 60.102 58.100 0.066 0.000 1.181 154 Y CB 0.167 38.654 38.460 0.045 0.000 0.989 154 Y HN 0.312 nan 8.280 nan 0.000 0.527 155 E N -0.660 119.686 120.200 0.242 0.000 2.318 155 E HA -0.063 4.286 4.350 -0.002 0.000 0.193 155 E C -0.149 176.565 176.600 0.190 0.000 0.998 155 E CA 0.082 56.585 56.400 0.173 0.000 0.859 155 E CB -0.360 29.456 29.700 0.193 0.000 0.812 155 E HN 0.220 nan 8.360 nan 0.000 0.492 156 F N 1.616 121.606 119.950 0.067 0.000 2.504 156 F HA 0.239 4.765 4.527 -0.002 0.000 0.369 156 F C 1.084 176.901 175.800 0.029 0.000 1.082 156 F CA -0.877 57.164 58.000 0.068 0.000 1.216 156 F CB 0.916 40.006 39.000 0.151 0.000 1.108 156 F HN -0.146 nan 8.300 nan 0.000 0.554 157 A N 7.012 129.645 122.820 -0.312 0.000 2.278 157 A HA 0.219 4.538 4.320 -0.002 0.000 0.212 157 A C 1.027 178.301 177.584 -0.516 0.000 1.213 157 A CA 0.060 51.897 52.037 -0.333 0.000 0.840 157 A CB -0.322 18.560 19.000 -0.198 0.000 0.866 157 A HN 0.728 nan 8.150 nan 0.000 0.489 158 R N -1.527 118.353 120.500 -1.033 0.000 2.923 158 R HA 0.698 5.037 4.340 -0.002 0.000 0.252 158 R C -0.311 175.802 176.300 -0.312 0.000 1.130 158 R CA -0.335 55.344 56.100 -0.700 0.000 1.043 158 R CB 1.591 31.426 30.300 -0.775 0.000 1.205 158 R HN 0.229 nan 8.270 nan 0.000 0.495 159 A N 0.607 123.396 122.820 -0.051 0.000 2.293 159 A HA 0.337 4.655 4.320 -0.002 0.000 0.302 159 A C 0.130 177.904 177.584 0.316 0.000 1.119 159 A CA -0.368 51.762 52.037 0.155 0.000 0.823 159 A CB 0.240 19.293 19.000 0.088 0.000 1.097 159 A HN 0.668 nan 8.150 nan 0.000 0.491 160 F N 1.277 121.312 119.950 0.141 0.000 2.098 160 F HA 0.058 4.583 4.527 -0.003 0.000 0.294 160 F C -1.128 174.727 175.800 0.092 0.000 1.107 160 F CA 0.947 59.033 58.000 0.143 0.000 1.234 160 F CB -0.681 38.380 39.000 0.101 0.000 1.002 160 F HN 0.313 nan 8.300 nan 0.000 0.472 161 P HA 0.095 nan 4.420 nan 0.000 0.281 161 P C -0.435 176.920 177.300 0.092 0.000 1.249 161 P CA -0.483 62.706 63.100 0.148 0.000 0.810 161 P CB 0.859 32.635 31.700 0.127 0.000 1.008 162 M N 3.552 123.191 119.600 0.064 0.000 2.269 162 M HA 0.193 4.671 4.480 -0.002 0.000 0.350 162 M C -0.948 175.376 176.300 0.039 0.000 1.429 162 M CA 1.073 56.399 55.300 0.043 0.000 1.063 162 M CB -0.395 32.224 32.600 0.032 0.000 1.841 162 M HN 0.247 nan 8.290 nan 0.000 0.455 163 M N 6.465 126.084 119.600 0.032 0.000 2.151 163 M HA 0.392 4.871 4.480 -0.002 0.000 0.290 163 M C -1.210 175.101 176.300 0.018 0.000 0.965 163 M CA -0.594 54.721 55.300 0.026 0.000 0.930 163 M CB 2.117 34.733 32.600 0.027 0.000 1.560 163 M HN 0.622 nan 8.290 nan 0.000 0.438 164 M N 3.159 122.768 119.600 0.016 0.000 2.156 164 M HA 0.313 4.792 4.480 -0.002 0.000 0.345 164 M C -0.350 175.955 176.300 0.010 0.000 1.398 164 M CA 0.389 55.696 55.300 0.011 0.000 1.148 164 M CB -0.140 32.467 32.600 0.011 0.000 1.663 164 M HN 0.587 nan 8.290 nan 0.000 0.464 165 T N 1.542 116.100 114.554 0.007 0.000 2.924 165 T HA 0.561 4.910 4.350 -0.002 0.000 0.291 165 T C 1.191 175.893 174.700 0.004 0.000 1.045 165 T CA -0.471 61.633 62.100 0.006 0.000 1.015 165 T CB 2.072 70.943 68.868 0.004 0.000 1.103 165 T HN 0.649 nan 8.240 nan 0.000 0.496 166 A N 1.207 124.029 122.820 0.003 0.000 1.978 166 A HA 0.098 4.417 4.320 -0.002 0.000 0.220 166 A C 2.180 179.764 177.584 0.000 0.000 1.170 166 A CA 1.823 53.861 52.037 0.002 0.000 0.636 166 A CB -0.894 18.107 19.000 0.002 0.000 0.810 166 A HN 0.927 nan 8.150 nan 0.000 0.448 167 A N -1.678 121.141 122.820 -0.000 0.000 2.251 167 A HA 0.489 4.808 4.320 -0.002 0.000 0.209 167 A C 1.183 178.765 177.584 -0.002 0.000 1.187 167 A CA 1.185 53.221 52.037 -0.002 0.000 0.823 167 A CB -0.857 18.141 19.000 -0.004 0.000 0.846 167 A HN 2.035 nan 8.150 nan 0.000 0.486 168 G N -2.182 106.618 108.800 -0.000 0.000 2.381 168 G HA2 0.174 4.133 3.960 -0.002 0.000 0.672 168 G HA3 0.174 4.133 3.960 -0.002 0.000 0.672 168 G C -0.543 174.357 174.900 0.001 0.000 1.324 168 G CA -0.458 44.642 45.100 -0.000 0.000 0.975 168 G HN 0.394 nan 8.290 nan 0.000 0.593 169 T N 0.787 115.342 114.554 0.002 0.000 2.729 169 T HA 0.495 4.843 4.350 -0.002 0.000 0.296 169 T C 0.892 175.595 174.700 0.005 0.000 0.928 169 T CA 0.376 62.479 62.100 0.005 0.000 1.045 169 T CB 1.038 69.909 68.868 0.006 0.000 0.902 169 T HN 1.814 nan 8.240 nan 0.000 0.500 170 V N 4.531 124.449 119.914 0.007 0.000 2.530 170 V HA 0.549 4.668 4.120 -0.002 0.000 0.282 170 V C -2.373 173.731 176.094 0.015 0.000 1.048 170 V CA -2.034 60.271 62.300 0.008 0.000 0.997 170 V CB 0.612 32.440 31.823 0.008 0.000 0.987 170 V HN 0.569 nan 8.190 nan 0.000 0.477 171 P HA 0.487 nan 4.420 nan 0.000 0.279 171 P C -2.906 174.408 177.300 0.024 0.000 1.252 171 P CA -2.123 60.987 63.100 0.016 0.000 0.811 171 P CB 0.643 32.350 31.700 0.012 0.000 1.035 172 P HA 0.198 nan 4.420 nan 0.000 0.274 172 P C -0.403 176.885 177.300 -0.020 0.000 1.231 172 P CA -0.241 62.868 63.100 0.015 0.000 0.790 172 P CB 0.282 31.988 31.700 0.010 0.000 0.951 173 A N 3.676 126.451 122.820 -0.074 0.000 2.386 173 A HA 0.291 4.610 4.320 -0.002 0.000 0.248 173 A C 0.250 177.683 177.584 -0.251 0.000 1.082 173 A CA -0.354 51.557 52.037 -0.211 0.000 0.789 173 A CB -0.043 18.611 19.000 -0.576 0.000 1.025 173 A HN 0.465 nan 8.150 nan 0.000 0.490 174 R N 1.480 121.828 120.500 -0.252 0.000 2.288 174 R HA 0.461 4.800 4.340 -0.002 0.000 0.326 174 R C -1.338 174.811 176.300 -0.252 0.000 0.959 174 R CA -0.475 55.507 56.100 -0.197 0.000 0.834 174 R CB 1.410 31.635 30.300 -0.125 0.000 1.157 174 R HN 0.447 nan 8.270 nan 0.000 0.470 175 V N 4.792 124.575 119.914 -0.218 0.000 2.532 175 V HA 0.415 4.533 4.120 -0.002 0.000 0.295 175 V C -0.010 175.999 176.094 -0.142 0.000 1.041 175 V CA -0.796 61.393 62.300 -0.186 0.000 0.926 175 V CB 1.973 33.725 31.823 -0.119 0.000 0.992 175 V HN 0.607 nan 8.190 nan 0.000 0.457 176 L N 4.485 125.626 121.223 -0.137 0.000 2.349 176 L HA 0.611 4.949 4.340 -0.002 0.000 0.278 176 L C -1.041 175.692 176.870 -0.228 0.000 0.996 176 L CA -0.551 54.156 54.840 -0.221 0.000 0.825 176 L CB 1.983 43.893 42.059 -0.249 0.000 1.243 176 L HN 0.425 nan 8.230 nan 0.000 0.412 177 V N 5.124 124.870 119.914 -0.280 0.000 2.347 177 V HA 0.327 4.445 4.120 -0.002 0.000 0.280 177 V C -0.507 175.415 176.094 -0.287 0.000 1.021 177 V CA -0.220 61.983 62.300 -0.162 0.000 0.847 177 V CB 1.305 33.094 31.823 -0.057 0.000 0.990 177 V HN 0.433 nan 8.190 nan 0.000 0.444 178 F N 3.584 123.536 119.950 0.003 0.000 2.350 178 F HA 0.679 5.205 4.527 -0.002 0.000 0.365 178 F C 0.891 176.711 175.800 0.033 0.000 1.122 178 F CA 0.009 58.014 58.000 0.009 0.000 1.139 178 F CB 1.354 40.355 39.000 0.003 0.000 1.220 178 F HN 0.720 nan 8.300 nan 0.000 0.499 179 G N 2.040 110.942 108.800 0.171 0.000 3.338 179 G HA2 0.031 3.990 3.960 -0.002 0.000 0.686 179 G HA3 0.031 3.990 3.960 -0.002 0.000 0.686 179 G C -1.300 173.667 174.900 0.112 0.000 1.053 179 G CA -1.140 44.047 45.100 0.144 0.000 0.852 179 G HN 0.580 nan 8.290 nan 0.000 0.545 180 V N 3.539 123.522 119.914 0.115 0.000 2.320 180 V HA 0.709 4.827 4.120 -0.002 0.000 0.257 180 V C 1.160 177.304 176.094 0.083 0.000 0.996 180 V CA 0.472 62.834 62.300 0.102 0.000 0.928 180 V CB 0.301 32.206 31.823 0.137 0.000 1.169 180 V HN 1.404 nan 8.190 nan 0.000 0.475 181 G N 0.748 109.593 108.800 0.075 0.000 3.039 181 G HA2 0.450 4.409 3.960 -0.002 0.000 0.159 181 G HA3 0.450 4.409 3.960 -0.002 0.000 0.159 181 G C 0.981 175.915 174.900 0.057 0.000 1.284 181 G CA 0.111 45.249 45.100 0.064 0.000 0.996 181 G HN 0.077 nan 8.290 nan 0.000 0.592 182 V N 1.190 121.136 119.914 0.053 0.000 2.287 182 V HA -0.169 3.950 4.120 -0.002 0.000 0.248 182 V C 3.289 179.417 176.094 0.056 0.000 1.053 182 V CA 2.791 65.120 62.300 0.049 0.000 1.027 182 V CB -1.141 30.709 31.823 0.045 0.000 0.646 182 V HN 0.727 nan 8.190 nan 0.000 0.447 183 A N 0.436 123.293 122.820 0.061 0.000 1.872 183 A HA -0.005 4.314 4.320 -0.002 0.000 0.214 183 A C 2.452 180.077 177.584 0.069 0.000 1.187 183 A CA 1.742 53.819 52.037 0.067 0.000 0.614 183 A CB -1.338 17.701 19.000 0.064 0.000 0.826 183 A HN 0.519 nan 8.150 nan 0.000 0.442 184 G N -0.113 108.728 108.800 0.069 0.000 2.442 184 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 184 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 184 G C 1.556 176.494 174.900 0.064 0.000 1.141 184 G CA 1.132 46.273 45.100 0.069 0.000 0.763 184 G HN 0.420 nan 8.290 nan 0.000 0.554 185 L N -0.419 120.841 121.223 0.062 0.000 2.093 185 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 185 L C 2.933 179.839 176.870 0.060 0.000 1.085 185 L CA 1.273 56.147 54.840 0.056 0.000 0.755 185 L CB -0.266 41.821 42.059 0.047 0.000 0.904 185 L HN 0.239 nan 8.230 nan 0.000 0.435 186 Q N 0.147 119.988 119.800 0.069 0.000 2.079 186 Q HA -0.128 4.211 4.340 -0.002 0.000 0.200 186 Q C 2.207 178.264 176.000 0.095 0.000 0.974 186 Q CA 1.859 57.714 55.803 0.086 0.000 0.840 186 Q CB -0.222 28.577 28.738 0.102 0.000 0.898 186 Q HN 0.414 nan 8.270 nan 0.000 0.430 187 A N 0.322 123.191 122.820 0.081 0.000 1.883 187 A HA -0.191 4.128 4.320 -0.002 0.000 0.217 187 A C 2.133 179.759 177.584 0.069 0.000 1.186 187 A CA 1.664 53.741 52.037 0.068 0.000 0.624 187 A CB -0.856 18.179 19.000 0.058 0.000 0.822 187 A HN 0.479 nan 8.150 nan 0.000 0.444 188 I N -0.270 120.337 120.570 0.062 0.000 2.127 188 I HA -0.318 3.850 4.170 -0.002 0.000 0.241 188 I C 3.005 179.162 176.117 0.067 0.000 1.075 188 I CA 1.232 62.566 61.300 0.057 0.000 1.334 188 I CB -0.399 37.630 38.000 0.049 0.000 1.040 188 I HN 0.364 nan 8.210 nan 0.000 0.405 189 A N 0.131 122.992 122.820 0.068 0.000 1.908 189 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 189 A C 2.380 180.014 177.584 0.084 0.000 1.181 189 A CA 2.576 54.655 52.037 0.070 0.000 0.627 189 A CB -1.084 17.955 19.000 0.066 0.000 0.818 189 A HN 0.426 nan 8.150 nan 0.000 0.445 190 T N -0.040 114.574 114.554 0.099 0.000 2.812 190 T HA 0.114 4.462 4.350 -0.002 0.000 0.264 190 T C 2.273 177.019 174.700 0.076 0.000 1.042 190 T CA 1.303 63.466 62.100 0.104 0.000 1.140 190 T CB -0.422 68.515 68.868 0.115 0.000 0.870 190 T HN 0.579 nan 8.240 nan 0.000 0.445 191 A N 2.086 124.970 122.820 0.107 0.000 1.902 191 A HA -0.135 4.183 4.320 -0.002 0.000 0.217 191 A C 2.299 180.002 177.584 0.198 0.000 1.181 191 A CA 1.347 53.514 52.037 0.217 0.000 0.623 191 A CB -0.421 18.717 19.000 0.230 0.000 0.818 191 A HN 0.264 nan 8.150 nan 0.000 0.443 192 K N -0.471 120.003 120.400 0.123 0.000 2.044 192 K HA -0.173 4.145 4.320 -0.002 0.000 0.210 192 K C 2.226 178.883 176.600 0.095 0.000 1.049 192 K CA 1.654 57.999 56.287 0.096 0.000 0.927 192 K CB -0.304 32.237 32.500 0.068 0.000 0.713 192 K HN 0.455 nan 8.250 nan 0.000 0.443 193 R N 0.474 121.025 120.500 0.086 0.000 2.103 193 R HA -0.086 4.252 4.340 -0.002 0.000 0.242 193 R C 2.129 178.475 176.300 0.077 0.000 1.142 193 R CA 1.094 57.237 56.100 0.072 0.000 0.960 193 R CB -0.247 30.094 30.300 0.068 0.000 0.858 193 R HN 0.125 nan 8.270 nan 0.000 0.439 194 L N -0.309 120.970 121.223 0.093 0.000 2.627 194 L HA 0.123 4.462 4.340 -0.002 0.000 0.233 194 L C 0.898 177.891 176.870 0.206 0.000 1.144 194 L CA 0.390 55.294 54.840 0.107 0.000 0.892 194 L CB 0.393 42.431 42.059 -0.034 0.000 1.039 194 L HN 0.505 nan 8.230 nan 0.000 0.442 195 G N -0.446 108.454 108.800 0.167 0.000 2.136 195 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.242 195 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.242 195 G C 0.366 175.344 174.900 0.129 0.000 0.989 195 G CA 0.037 45.217 45.100 0.133 0.000 0.682 195 G HN 0.504 nan 8.290 nan 0.000 0.522 196 A N -0.911 122.007 122.820 0.163 0.000 2.272 196 A HA 0.768 5.087 4.320 -0.002 0.000 0.275 196 A C 0.507 178.099 177.584 0.015 0.000 1.096 196 A CA 0.221 52.285 52.037 0.046 0.000 0.822 196 A CB 1.077 20.079 19.000 0.004 0.000 1.088 196 A HN 1.161 nan 8.150 nan 0.000 0.495 197 V N 1.542 121.434 119.914 -0.038 0.000 2.311 197 V HA 0.322 4.440 4.120 -0.002 0.000 0.275 197 V C -0.367 175.698 176.094 -0.048 0.000 1.022 197 V CA -0.342 61.939 62.300 -0.031 0.000 0.830 197 V CB 0.723 32.524 31.823 -0.036 0.000 1.012 197 V HN 0.543 nan 8.190 nan 0.000 0.452 198 V N 6.767 126.666 119.914 -0.024 0.000 2.427 198 V HA 0.564 4.683 4.120 -0.002 0.000 0.286 198 V C 0.058 176.127 176.094 -0.041 0.000 1.034 198 V CA -0.300 61.981 62.300 -0.032 0.000 0.893 198 V CB 1.474 33.299 31.823 0.004 0.000 0.982 198 V HN 0.819 nan 8.190 nan 0.000 0.452 199 M N 3.414 122.967 119.600 -0.080 0.000 2.644 199 M HA 0.883 5.362 4.480 -0.002 0.000 0.304 199 M C -0.418 175.784 176.300 -0.163 0.000 1.215 199 M CA -0.326 54.914 55.300 -0.100 0.000 0.871 199 M CB 2.605 35.131 32.600 -0.122 0.000 1.740 199 M HN 0.772 nan 8.290 nan 0.000 0.464 200 A N 0.490 123.205 122.820 -0.174 0.000 2.609 200 A HA 0.925 5.244 4.320 -0.002 0.000 0.291 200 A C -1.223 176.131 177.584 -0.382 0.000 1.096 200 A CA -0.631 51.269 52.037 -0.228 0.000 0.684 200 A CB 2.137 21.111 19.000 -0.043 0.000 1.282 200 A HN 0.681 nan 8.150 nan 0.000 0.412 201 T N -0.401 113.930 114.554 -0.372 0.000 2.868 201 T HA 0.650 4.998 4.350 -0.002 0.000 0.306 201 T C -2.221 172.441 174.700 -0.064 0.000 1.224 201 T CA -0.310 61.519 62.100 -0.453 0.000 1.012 201 T CB 1.830 70.472 68.868 -0.376 0.000 1.221 201 T HN 0.838 nan 8.240 nan 0.000 0.499 202 D N 1.089 121.531 120.400 0.071 0.000 2.622 202 D HA 0.332 4.970 4.640 -0.002 0.000 0.255 202 D C 1.005 177.462 176.300 0.261 0.000 1.246 202 D CA -0.437 53.699 54.000 0.227 0.000 0.795 202 D CB 2.155 43.130 40.800 0.291 0.000 1.369 202 D HN 0.309 nan 8.370 nan 0.000 0.425 203 V N 1.345 121.361 119.914 0.171 0.000 2.358 203 V HA -0.055 4.064 4.120 -0.002 0.000 0.246 203 V C 1.177 177.319 176.094 0.079 0.000 1.047 203 V CA 1.321 63.654 62.300 0.056 0.000 1.035 203 V CB -0.281 31.474 31.823 -0.114 0.000 0.658 203 V HN 0.360 nan 8.190 nan 0.000 0.452 204 R N -0.185 120.367 120.500 0.086 0.000 2.491 204 R HA 0.317 4.655 4.340 -0.002 0.000 0.283 204 R C 1.159 177.506 176.300 0.077 0.000 1.072 204 R CA 0.409 56.539 56.100 0.050 0.000 1.048 204 R CB 0.595 30.909 30.300 0.024 0.000 0.983 204 R HN 0.369 nan 8.270 nan 0.000 0.450 205 A N 2.749 125.584 122.820 0.025 0.000 1.975 205 A HA -0.005 4.313 4.320 -0.002 0.000 0.215 205 A C 2.009 179.524 177.584 -0.114 0.000 1.170 205 A CA 1.135 53.171 52.037 -0.002 0.000 0.656 205 A CB -0.190 18.817 19.000 0.011 0.000 0.821 205 A HN 0.795 nan 8.150 nan 0.000 0.449 206 A N -0.543 122.220 122.820 -0.095 0.000 2.121 206 A HA -0.027 4.292 4.320 -0.002 0.000 0.218 206 A C 2.103 179.580 177.584 -0.178 0.000 1.154 206 A CA 1.976 53.941 52.037 -0.119 0.000 0.679 206 A CB -1.164 17.791 19.000 -0.074 0.000 0.795 206 A HN 0.401 nan 8.150 nan 0.000 0.458 207 T N 0.029 114.467 114.554 -0.194 0.000 2.721 207 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 207 T C 1.892 176.282 174.700 -0.517 0.000 1.038 207 T CA 1.808 63.767 62.100 -0.235 0.000 1.145 207 T CB -0.237 68.592 68.868 -0.066 0.000 0.858 207 T HN 0.685 nan 8.240 nan 0.000 0.459 208 K N 0.943 120.761 120.400 -0.970 0.000 2.074 208 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 208 K C 2.151 178.511 176.600 -0.400 0.000 1.048 208 K CA 1.789 57.439 56.287 -1.063 0.000 0.926 208 K CB -0.074 31.922 32.500 -0.840 0.000 0.713 208 K HN 0.444 nan 8.250 nan 0.000 0.444 209 E N 0.105 120.145 120.200 -0.268 0.000 2.106 209 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 209 E C 2.225 178.765 176.600 -0.100 0.000 0.984 209 E CA 1.242 57.558 56.400 -0.141 0.000 0.806 209 E CB 0.067 29.703 29.700 -0.107 0.000 0.750 209 E HN 0.398 nan 8.360 nan 0.000 0.458 210 Q N 0.226 119.962 119.800 -0.107 0.000 2.050 210 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 210 Q C 2.395 178.380 176.000 -0.025 0.000 0.980 210 Q CA 1.468 57.239 55.803 -0.053 0.000 0.840 210 Q CB -0.071 28.643 28.738 -0.039 0.000 0.898 210 Q HN 0.165 nan 8.270 nan 0.000 0.424 211 V N 1.323 121.222 119.914 -0.025 0.000 2.307 211 V HA -0.243 3.875 4.120 -0.002 0.000 0.245 211 V C 1.897 178.009 176.094 0.029 0.000 1.045 211 V CA 1.941 64.265 62.300 0.040 0.000 1.024 211 V CB -0.509 31.402 31.823 0.147 0.000 0.651 211 V HN 0.349 nan 8.190 nan 0.000 0.449 212 E N 0.638 120.841 120.200 0.004 0.000 2.153 212 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 212 E C 2.345 178.947 176.600 0.003 0.000 0.988 212 E CA 1.493 57.898 56.400 0.007 0.000 0.811 212 E CB -0.207 29.487 29.700 -0.009 0.000 0.746 212 E HN 0.759 nan 8.360 nan 0.000 0.466 213 S N 0.770 116.467 115.700 -0.006 0.000 2.383 213 S HA -0.095 4.373 4.470 -0.002 0.000 0.227 213 S C 2.002 176.607 174.600 0.009 0.000 1.026 213 S CA 0.620 58.819 58.200 -0.002 0.000 0.981 213 S CB -0.347 62.849 63.200 -0.008 0.000 0.818 213 S HN 0.191 nan 8.310 nan 0.000 0.472 214 L N 0.928 122.160 121.223 0.015 0.000 2.291 214 L HA 0.219 4.557 4.340 -0.002 0.000 0.214 214 L C 1.943 178.829 176.870 0.027 0.000 1.120 214 L CA 0.669 55.523 54.840 0.024 0.000 0.799 214 L CB -0.737 41.341 42.059 0.032 0.000 0.925 214 L HN 0.675 nan 8.230 nan 0.000 0.446 215 G N -0.492 108.322 108.800 0.024 0.000 2.135 215 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.183 215 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.183 215 G C 0.282 175.198 174.900 0.027 0.000 1.004 215 G CA -0.330 44.785 45.100 0.024 0.000 0.677 215 G HN 0.505 nan 8.290 nan 0.000 0.512 216 G N -0.711 108.109 108.800 0.032 0.000 2.552 216 G HA2 0.654 4.613 3.960 -0.002 0.000 0.318 216 G HA3 0.654 4.613 3.960 -0.002 0.000 0.318 216 G C -0.392 174.535 174.900 0.045 0.000 1.240 216 G CA -0.727 44.393 45.100 0.033 0.000 1.002 216 G HN 0.281 nan 8.290 nan 0.000 0.493 217 K N -0.441 119.983 120.400 0.040 0.000 2.164 217 K HA 0.387 4.706 4.320 -0.002 0.000 0.258 217 K C -1.436 175.226 176.600 0.103 0.000 0.951 217 K CA -0.527 55.796 56.287 0.061 0.000 0.844 217 K CB 2.086 34.599 32.500 0.021 0.000 1.099 217 K HN 0.310 nan 8.250 nan 0.000 0.435 218 F N 3.188 123.119 119.950 -0.033 0.000 2.379 218 F HA 0.422 4.949 4.527 0.000 0.000 0.332 218 F C -0.272 175.505 175.800 -0.038 0.000 1.096 218 F CA -0.656 57.324 58.000 -0.034 0.000 1.105 218 F CB 0.650 39.640 39.000 -0.018 0.000 1.189 218 F HN 0.303 nan 8.300 nan 0.000 0.515 219 I N 3.963 124.144 120.570 -0.648 0.000 2.418 219 I HA 0.220 4.389 4.170 -0.002 0.000 0.287 219 I C -0.426 175.321 176.117 -0.617 0.000 1.008 219 I CA -0.408 60.621 61.300 -0.452 0.000 1.104 219 I CB 1.876 39.674 38.000 -0.337 0.000 1.264 219 I HN 0.485 nan 8.210 nan 0.000 0.438 220 T N 5.337 119.741 114.554 -0.250 0.000 3.243 220 T HA 0.273 4.621 4.350 -0.002 0.000 0.245 220 T C 0.188 174.855 174.700 -0.055 0.000 1.263 220 T CA -0.240 61.816 62.100 -0.075 0.000 1.228 220 T CB -0.258 68.701 68.868 0.152 0.000 1.097 220 T HN 0.516 nan 8.240 nan 0.000 0.628 233 G N -0.719 107.780 108.800 -0.502 0.000 5.129 233 G HA2 0.566 4.524 3.960 -0.002 0.000 0.253 233 G HA3 0.566 4.524 3.960 -0.002 0.000 0.253 233 G C 0.881 175.794 174.900 0.021 0.000 0.912 233 G CA 0.788 45.831 45.100 -0.094 0.000 0.729 233 G HN 1.992 nan 8.290 nan 0.000 0.373 234 G N 0.019 108.762 108.800 -0.095 0.000 2.173 234 G HA2 0.115 4.074 3.960 -0.002 0.000 0.174 234 G HA3 0.115 4.074 3.960 -0.002 0.000 0.174 234 G C -0.190 174.802 174.900 0.154 0.000 1.025 234 G CA 0.304 45.428 45.100 0.040 0.000 0.706 234 G HN 1.858 nan 8.290 nan 0.000 0.499 235 Y N -3.417 116.882 120.300 -0.001 0.000 2.604 235 Y HA 0.756 5.304 4.550 -0.003 0.000 0.331 235 Y C -0.141 175.754 175.900 -0.008 0.000 1.158 235 Y CA -1.533 56.567 58.100 0.000 0.000 1.056 235 Y CB 0.481 38.941 38.460 0.000 0.000 1.330 235 Y HN 1.078 nan 8.280 nan 0.000 0.457 236 A N 3.478 126.379 122.820 0.135 0.000 2.451 236 A HA 0.391 4.710 4.320 -0.002 0.000 0.266 236 A C 0.066 177.691 177.584 0.067 0.000 1.119 236 A CA -0.650 51.407 52.037 0.034 0.000 0.786 236 A CB -0.127 18.895 19.000 0.036 0.000 1.061 236 A HN 0.742 nan 8.150 nan 0.000 0.503 237 K N 3.218 123.593 120.400 -0.041 0.000 2.326 237 K HA 0.187 4.506 4.320 -0.002 0.000 0.275 237 K C -0.122 176.453 176.600 -0.042 0.000 1.018 237 K CA -0.333 55.945 56.287 -0.016 0.000 0.962 237 K CB 1.051 33.511 32.500 -0.068 0.000 0.953 237 K HN 0.691 nan 8.250 nan 0.000 0.475 238 E N 3.072 123.265 120.200 -0.011 0.000 2.360 238 E HA -0.027 4.322 4.350 -0.002 0.000 0.269 238 E C 0.415 176.974 176.600 -0.068 0.000 1.022 238 E CA -0.412 55.969 56.400 -0.033 0.000 0.887 238 E CB 0.668 30.369 29.700 0.002 0.000 0.990 238 E HN 0.607 nan 8.360 nan 0.000 0.426 239 M N 2.251 121.785 119.600 -0.109 0.000 2.552 239 M HA 0.203 4.682 4.480 -0.002 0.000 0.264 239 M C 1.007 177.308 176.300 0.002 0.000 1.159 239 M CA 1.058 56.278 55.300 -0.132 0.000 1.176 239 M CB -0.741 31.621 32.600 -0.395 0.000 1.327 239 M HN 0.707 nan 8.290 nan 0.000 0.481 240 G N 0.808 109.632 108.800 0.039 0.000 2.603 240 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.686 240 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.686 240 G C -0.004 174.959 174.900 0.105 0.000 1.286 240 G CA -0.045 45.092 45.100 0.062 0.000 0.871 240 G HN 0.354 nan 8.290 nan 0.000 0.568 241 E N -0.562 119.683 120.200 0.075 0.000 2.427 241 E HA -0.012 4.336 4.350 -0.002 0.000 0.196 241 E C 2.006 178.648 176.600 0.070 0.000 1.028 241 E CA 1.247 57.688 56.400 0.068 0.000 0.864 241 E CB 0.027 29.750 29.700 0.038 0.000 0.813 241 E HN 0.490 nan 8.360 nan 0.000 0.514 242 E N 0.084 120.334 120.200 0.083 0.000 2.070 242 E HA -0.233 4.115 4.350 -0.002 0.000 0.197 242 E C 1.425 178.090 176.600 0.109 0.000 1.004 242 E CA 1.499 57.949 56.400 0.082 0.000 0.805 242 E CB -0.352 29.402 29.700 0.090 0.000 0.744 242 E HN 0.397 nan 8.360 nan 0.000 0.451 243 F N 0.481 120.435 119.950 0.007 0.000 2.187 243 F HA 0.110 4.635 4.527 -0.003 0.000 0.295 243 F C 2.488 178.292 175.800 0.007 0.000 1.091 243 F CA 1.395 59.401 58.000 0.010 0.000 1.308 243 F CB -0.190 38.819 39.000 0.015 0.000 1.030 243 F HN -0.070 nan 8.300 nan 0.000 0.487 244 R N 0.610 121.216 120.500 0.177 0.000 2.103 244 R HA -0.177 4.161 4.340 -0.002 0.000 0.242 244 R C 2.203 178.483 176.300 -0.034 0.000 1.142 244 R CA 1.490 57.634 56.100 0.074 0.000 0.960 244 R CB -0.147 30.200 30.300 0.079 0.000 0.858 244 R HN 0.132 nan 8.270 nan 0.000 0.439 245 K N 0.717 121.097 120.400 -0.033 0.000 2.025 245 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 245 K C 2.013 178.552 176.600 -0.102 0.000 1.049 245 K CA 1.411 57.666 56.287 -0.054 0.000 0.933 245 K CB -0.150 32.332 32.500 -0.030 0.000 0.714 245 K HN 0.259 nan 8.250 nan 0.000 0.438 246 K N 0.923 121.230 120.400 -0.155 0.000 2.209 246 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 246 K C 2.129 178.562 176.600 -0.279 0.000 1.048 246 K CA 0.881 57.041 56.287 -0.213 0.000 0.940 246 K CB -0.017 32.331 32.500 -0.255 0.000 0.729 246 K HN 0.223 nan 8.250 nan 0.000 0.451 247 Q N 0.319 119.909 119.800 -0.351 0.000 2.364 247 Q HA -0.080 4.259 4.340 -0.002 0.000 0.207 247 Q C 1.679 177.610 176.000 -0.115 0.000 0.970 247 Q CA 0.716 56.355 55.803 -0.273 0.000 0.888 247 Q CB 0.109 28.710 28.738 -0.228 0.000 0.951 247 Q HN 0.320 nan 8.270 nan 0.000 0.469 248 A N 0.899 123.659 122.820 -0.099 0.000 1.826 248 A HA -0.210 4.109 4.320 -0.002 0.000 0.214 248 A C 1.836 179.389 177.584 -0.052 0.000 1.212 248 A CA 1.513 53.513 52.037 -0.062 0.000 0.605 248 A CB -0.672 18.293 19.000 -0.059 0.000 0.861 248 A HN 0.507 nan 8.150 nan 0.000 0.447 249 E N -0.387 119.776 120.200 -0.062 0.000 2.152 249 E HA 0.005 4.354 4.350 -0.002 0.000 0.192 249 E C 1.995 178.563 176.600 -0.052 0.000 0.983 249 E CA 0.830 57.200 56.400 -0.051 0.000 0.818 249 E CB -0.223 29.448 29.700 -0.048 0.000 0.758 249 E HN 0.505 nan 8.360 nan 0.000 0.467 250 A N 0.304 123.082 122.820 -0.070 0.000 1.933 250 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 250 A C 2.262 179.807 177.584 -0.066 0.000 1.175 250 A CA 1.469 53.462 52.037 -0.074 0.000 0.628 250 A CB -0.348 18.592 19.000 -0.101 0.000 0.814 250 A HN 0.231 nan 8.150 nan 0.000 0.444 251 V N -0.898 118.988 119.914 -0.047 0.000 2.725 251 V HA -0.093 4.025 4.120 -0.002 0.000 0.247 251 V C 2.323 178.415 176.094 -0.003 0.000 1.058 251 V CA 1.231 63.520 62.300 -0.018 0.000 1.080 251 V CB -0.567 31.304 31.823 0.079 0.000 0.713 251 V HN 0.502 nan 8.190 nan 0.000 0.465 252 L N 0.749 121.967 121.223 -0.008 0.000 2.081 252 L HA -0.232 4.107 4.340 -0.002 0.000 0.212 252 L C 2.471 179.332 176.870 -0.016 0.000 1.080 252 L CA 2.165 57.000 54.840 -0.009 0.000 0.754 252 L CB -0.552 41.495 42.059 -0.021 0.000 0.893 252 L HN 0.266 nan 8.230 nan 0.000 0.433 253 K N -0.323 120.062 120.400 -0.025 0.000 2.034 253 K HA -0.228 4.090 4.320 -0.002 0.000 0.214 253 K C 2.010 178.592 176.600 -0.029 0.000 1.051 253 K CA 2.033 58.303 56.287 -0.028 0.000 0.931 253 K CB -0.208 32.272 32.500 -0.033 0.000 0.715 253 K HN 0.339 nan 8.250 nan 0.000 0.446 254 E N -0.017 120.161 120.200 -0.037 0.000 2.076 254 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 254 E C 2.006 178.587 176.600 -0.031 0.000 0.979 254 E CA 0.746 57.119 56.400 -0.046 0.000 0.807 254 E CB -0.456 29.199 29.700 -0.075 0.000 0.761 254 E HN 0.253 nan 8.360 nan 0.000 0.454 255 L N 1.054 122.275 121.223 -0.004 0.000 2.127 255 L HA -0.161 4.177 4.340 -0.002 0.000 0.211 255 L C 2.195 179.068 176.870 0.006 0.000 1.089 255 L CA 1.188 56.045 54.840 0.029 0.000 0.757 255 L CB -0.432 41.673 42.059 0.077 0.000 0.899 255 L HN -0.105 nan 8.230 nan 0.000 0.434 256 V N 0.781 120.692 119.914 -0.006 0.000 2.223 256 V HA -0.319 3.800 4.120 -0.002 0.000 0.244 256 V C 2.530 178.618 176.094 -0.011 0.000 1.045 256 V CA 2.375 64.670 62.300 -0.009 0.000 1.000 256 V CB -0.881 30.935 31.823 -0.012 0.000 0.635 256 V HN 0.662 nan 8.190 nan 0.000 0.445 257 K N -0.381 120.009 120.400 -0.017 0.000 2.486 257 K HA -0.020 4.298 4.320 -0.002 0.000 0.194 257 K C 0.771 177.351 176.600 -0.033 0.000 1.033 257 K CA 0.537 56.813 56.287 -0.019 0.000 1.004 257 K CB -0.429 32.058 32.500 -0.021 0.000 0.798 257 K HN 0.362 nan 8.250 nan 0.000 0.495 258 T N 2.463 116.991 114.554 -0.043 0.000 2.916 258 T HA 0.004 4.352 4.350 -0.002 0.000 0.303 258 T C 0.330 174.973 174.700 -0.095 0.000 1.025 258 T CA -0.184 61.872 62.100 -0.074 0.000 1.142 258 T CB 1.094 69.925 68.868 -0.062 0.000 0.947 258 T HN 0.172 nan 8.240 nan 0.000 0.544 259 D N 2.138 122.430 120.400 -0.181 0.000 2.259 259 D HA 0.204 4.843 4.640 -0.002 0.000 0.216 259 D C 0.556 176.595 176.300 -0.435 0.000 0.961 259 D CA 0.840 54.664 54.000 -0.294 0.000 0.878 259 D CB 0.506 41.042 40.800 -0.441 0.000 1.009 259 D HN 0.426 nan 8.370 nan 0.000 0.490 260 I N 0.135 120.458 120.570 -0.412 0.000 2.608 260 I HA 0.474 4.642 4.170 -0.002 0.000 0.295 260 I C -1.002 175.038 176.117 -0.128 0.000 1.049 260 I CA -0.921 60.193 61.300 -0.310 0.000 1.063 260 I CB 2.532 40.302 38.000 -0.382 0.000 1.248 260 I HN -0.218 nan 8.210 nan 0.000 0.424 261 A N 6.623 129.422 122.820 -0.034 0.000 2.410 261 A HA 0.723 5.041 4.320 -0.002 0.000 0.289 261 A C -0.982 176.662 177.584 0.101 0.000 1.200 261 A CA -0.322 51.762 52.037 0.079 0.000 0.751 261 A CB 0.394 19.485 19.000 0.152 0.000 1.161 261 A HN 0.519 nan 8.150 nan 0.000 0.459 262 I N 2.494 123.128 120.570 0.108 0.000 2.395 262 I HA 0.377 4.546 4.170 -0.002 0.000 0.289 262 I C 0.791 177.022 176.117 0.190 0.000 1.023 262 I CA 0.478 61.842 61.300 0.106 0.000 1.350 262 I CB 1.901 39.944 38.000 0.071 0.000 1.409 262 I HN 0.632 nan 8.210 nan 0.000 0.507 263 T N 0.487 115.126 114.554 0.142 0.000 2.809 263 T HA 0.389 4.738 4.350 -0.002 0.000 0.296 263 T C 0.469 175.230 174.700 0.101 0.000 1.015 263 T CA -0.647 61.544 62.100 0.151 0.000 0.954 263 T CB 1.084 69.976 68.868 0.041 0.000 0.950 263 T HN 0.574 nan 8.240 nan 0.000 0.450 264 T N 1.918 116.546 114.554 0.124 0.000 3.023 264 T HA 0.395 4.744 4.350 -0.002 0.000 0.249 264 T C 1.348 176.097 174.700 0.082 0.000 1.050 264 T CA 0.258 62.413 62.100 0.093 0.000 1.088 264 T CB -0.118 68.808 68.868 0.097 0.000 0.946 264 T HN 1.004 nan 8.240 nan 0.000 0.480 265 A N 1.818 124.695 122.820 0.095 0.000 2.587 265 A HA 0.412 4.731 4.320 -0.002 0.000 0.235 265 A C -0.280 177.339 177.584 0.058 0.000 1.044 265 A CA 0.545 52.633 52.037 0.084 0.000 0.754 265 A CB -0.386 18.668 19.000 0.090 0.000 0.968 265 A HN 0.552 nan 8.150 nan 0.000 0.509 266 L N 3.905 125.163 121.223 0.058 0.000 2.596 266 L HA 0.264 4.602 4.340 -0.002 0.000 0.265 266 L C -0.898 176.001 176.870 0.047 0.000 0.962 266 L CA -0.641 54.225 54.840 0.044 0.000 0.891 266 L CB 1.659 43.741 42.059 0.039 0.000 1.248 266 L HN 0.532 nan 8.230 nan 0.000 0.410 267 I N 4.385 124.977 120.570 0.036 0.000 2.322 267 I HA 0.166 4.334 4.170 -0.002 0.000 0.292 267 I C -1.278 174.835 176.117 -0.006 0.000 1.060 267 I CA -1.812 59.511 61.300 0.038 0.000 1.309 267 I CB 1.028 39.048 38.000 0.033 0.000 1.415 267 I HN 0.337 nan 8.210 nan 0.000 0.492 268 P HA -0.134 nan 4.420 nan 0.000 0.216 268 P C 1.555 178.791 177.300 -0.107 0.000 1.153 268 P CA 1.277 64.297 63.100 -0.133 0.000 0.858 268 P CB 0.401 31.895 31.700 -0.343 0.000 0.789 269 G N -1.146 107.597 108.800 -0.095 0.000 2.404 269 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.213 269 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.213 269 G C 0.634 175.516 174.900 -0.030 0.000 1.189 269 G CA 0.510 45.574 45.100 -0.060 0.000 0.796 269 G HN 0.228 nan 8.290 nan 0.000 0.532 270 K N 0.866 121.257 120.400 -0.016 0.000 2.117 270 K HA 0.398 4.716 4.320 -0.002 0.000 0.240 270 K C -2.014 174.584 176.600 -0.003 0.000 1.031 270 K CA -1.855 54.429 56.287 -0.005 0.000 0.909 270 K CB 0.437 32.940 32.500 0.004 0.000 1.097 270 K HN 0.037 nan 8.250 nan 0.000 0.492 271 P HA 0.055 nan 4.420 nan 0.000 0.271 271 P C -1.027 176.277 177.300 0.005 0.000 1.244 271 P CA -0.394 62.707 63.100 0.002 0.000 0.793 271 P CB 0.366 32.067 31.700 0.002 0.000 0.984 272 A N 1.887 124.710 122.820 0.006 0.000 2.440 272 A HA 0.402 4.720 4.320 -0.002 0.000 0.251 272 A C -1.935 175.653 177.584 0.006 0.000 1.089 272 A CA -1.177 50.865 52.037 0.009 0.000 0.779 272 A CB -1.088 17.916 19.000 0.007 0.000 1.022 272 A HN 0.412 nan 8.150 nan 0.000 0.492 273 P HA 0.179 nan 4.420 nan 0.000 0.276 273 P C -0.501 176.797 177.300 -0.004 0.000 1.235 273 P CA -0.109 63.000 63.100 0.014 0.000 0.772 273 P CB 0.948 32.668 31.700 0.033 0.000 0.871 274 V N 5.744 125.652 119.914 -0.011 0.000 2.381 274 V HA -0.013 4.106 4.120 -0.002 0.000 0.257 274 V C 1.767 177.825 176.094 -0.061 0.000 1.057 274 V CA 0.490 62.766 62.300 -0.040 0.000 1.013 274 V CB -0.468 31.335 31.823 -0.032 0.000 1.069 274 V HN 0.481 nan 8.190 nan 0.000 0.484 275 L N 4.968 126.117 121.223 -0.124 0.000 2.316 275 L HA 0.354 4.692 4.340 -0.002 0.000 0.207 275 L C 0.659 177.345 176.870 -0.306 0.000 1.070 275 L CA 0.694 55.410 54.840 -0.206 0.000 0.820 275 L CB 0.148 42.019 42.059 -0.314 0.000 0.992 275 L HN 0.393 nan 8.230 nan 0.000 0.466 276 I N 1.221 121.600 120.570 -0.318 0.000 2.371 276 I HA 0.137 4.305 4.170 -0.002 0.000 0.282 276 I C 0.463 176.489 176.117 -0.151 0.000 1.031 276 I CA -0.401 60.740 61.300 -0.266 0.000 1.180 276 I CB 1.446 39.266 38.000 -0.299 0.000 1.336 276 I HN 0.128 nan 8.210 nan 0.000 0.467 277 T N 0.442 114.925 114.554 -0.119 0.000 2.726 277 T HA 0.098 4.447 4.350 -0.002 0.000 0.294 277 T C 1.036 175.683 174.700 -0.088 0.000 1.013 277 T CA -0.455 61.593 62.100 -0.086 0.000 0.996 277 T CB 1.403 70.226 68.868 -0.074 0.000 1.016 277 T HN 0.663 nan 8.240 nan 0.000 0.529 278 E N 0.084 120.240 120.200 -0.074 0.000 2.150 278 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 278 E C 1.935 178.416 176.600 -0.198 0.000 0.985 278 E CA 1.114 57.451 56.400 -0.105 0.000 0.814 278 E CB -0.029 29.649 29.700 -0.036 0.000 0.752 278 E HN 0.793 nan 8.360 nan 0.000 0.466 279 E N -0.142 119.976 120.200 -0.135 0.000 2.106 279 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 279 E C 2.060 178.585 176.600 -0.125 0.000 0.984 279 E CA 1.066 57.388 56.400 -0.130 0.000 0.806 279 E CB -0.023 29.628 29.700 -0.083 0.000 0.750 279 E HN 0.366 nan 8.360 nan 0.000 0.458 280 M N 0.240 119.774 119.600 -0.109 0.000 2.200 280 M HA -0.125 4.353 4.480 -0.002 0.000 0.265 280 M C 2.360 178.603 176.300 -0.095 0.000 1.066 280 M CA 0.812 56.057 55.300 -0.091 0.000 1.127 280 M CB 0.024 32.571 32.600 -0.088 0.000 1.379 280 M HN -0.021 nan 8.290 nan 0.000 0.420 281 V N 0.795 120.638 119.914 -0.119 0.000 2.324 281 V HA -0.315 3.804 4.120 -0.002 0.000 0.250 281 V C 2.608 178.640 176.094 -0.104 0.000 1.060 281 V CA 2.469 64.709 62.300 -0.099 0.000 1.042 281 V CB -1.452 30.317 31.823 -0.090 0.000 0.650 281 V HN 0.673 nan 8.190 nan 0.000 0.450 282 T N -1.989 112.454 114.554 -0.185 0.000 2.833 282 T HA -0.227 4.122 4.350 -0.002 0.000 0.269 282 T C 1.733 176.398 174.700 -0.058 0.000 1.054 282 T CA 1.308 63.326 62.100 -0.136 0.000 1.135 282 T CB -0.335 68.428 68.868 -0.175 0.000 0.869 282 T HN 0.300 nan 8.240 nan 0.000 0.466 283 K N 0.522 120.889 120.400 -0.056 0.000 2.439 283 K HA 0.327 4.646 4.320 -0.002 0.000 0.197 283 K C 0.929 177.519 176.600 -0.017 0.000 1.041 283 K CA 0.274 56.542 56.287 -0.033 0.000 0.970 283 K CB -0.448 32.031 32.500 -0.034 0.000 0.773 283 K HN 0.546 nan 8.250 nan 0.000 0.479 284 M N 0.465 120.057 119.600 -0.012 0.000 2.197 284 M HA 0.120 4.599 4.480 -0.002 0.000 0.305 284 M C 0.223 176.530 176.300 0.013 0.000 1.162 284 M CA -0.204 55.096 55.300 0.001 0.000 1.099 284 M CB 0.549 33.152 32.600 0.004 0.000 1.430 284 M HN -0.205 nan 8.290 nan 0.000 0.481 285 K N 0.864 121.276 120.400 0.020 0.000 2.276 285 K HA 0.230 4.549 4.320 -0.002 0.000 0.259 285 K C -2.382 174.247 176.600 0.047 0.000 1.001 285 K CA -1.258 55.048 56.287 0.033 0.000 0.927 285 K CB -0.238 32.289 32.500 0.044 0.000 0.969 285 K HN 0.254 nan 8.250 nan 0.000 0.490 286 P HA 0.086 nan 4.420 nan 0.000 0.279 286 P C 0.176 177.521 177.300 0.074 0.000 1.239 286 P CA 0.005 63.136 63.100 0.053 0.000 0.789 286 P CB 0.917 32.639 31.700 0.037 0.000 0.933 287 G N 1.166 110.015 108.800 0.082 0.000 2.143 287 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.248 287 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.248 287 G C 0.287 175.316 174.900 0.214 0.000 0.991 287 G CA -0.013 45.158 45.100 0.119 0.000 0.689 287 G HN 0.576 nan 8.290 nan 0.000 0.522 288 S N -1.064 114.724 115.700 0.146 0.000 2.592 288 S HA 0.606 5.074 4.470 -0.002 0.000 0.271 288 S C 0.461 175.101 174.600 0.066 0.000 1.326 288 S CA -0.169 58.087 58.200 0.093 0.000 1.024 288 S CB 2.137 65.355 63.200 0.030 0.000 0.921 288 S HN 0.723 nan 8.310 nan 0.000 0.527 289 V N 2.978 122.885 119.914 -0.012 0.000 2.604 289 V HA 0.523 4.641 4.120 -0.002 0.000 0.305 289 V C -0.512 175.570 176.094 -0.020 0.000 1.043 289 V CA -0.593 61.712 62.300 0.007 0.000 0.888 289 V CB 1.507 33.351 31.823 0.034 0.000 0.995 289 V HN 0.717 nan 8.190 nan 0.000 0.429 290 I N 5.105 125.675 120.570 -0.000 0.000 2.418 290 I HA 0.453 4.621 4.170 -0.002 0.000 0.287 290 I C -0.898 175.214 176.117 -0.008 0.000 1.008 290 I CA -0.503 60.797 61.300 -0.000 0.000 1.104 290 I CB 1.851 39.847 38.000 -0.005 0.000 1.264 290 I HN 0.326 nan 8.210 nan 0.000 0.438 291 I N 4.823 125.393 120.570 0.001 0.000 2.307 291 I HA 0.238 4.406 4.170 -0.002 0.000 0.289 291 I C -0.331 175.783 176.117 -0.005 0.000 1.021 291 I CA -0.263 61.029 61.300 -0.014 0.000 1.224 291 I CB 0.949 38.950 38.000 0.002 0.000 1.376 291 I HN 0.500 nan 8.210 nan 0.000 0.470 292 D N 6.584 126.967 120.400 -0.028 0.000 2.412 292 D HA 0.325 4.964 4.640 -0.002 0.000 0.224 292 D C 0.923 177.218 176.300 -0.009 0.000 1.093 292 D CA -0.258 53.732 54.000 -0.016 0.000 0.850 292 D CB 1.132 41.915 40.800 -0.028 0.000 1.046 292 D HN 0.386 nan 8.370 nan 0.000 0.507 293 L N 2.500 123.730 121.223 0.012 0.000 2.209 293 L HA 0.108 4.447 4.340 -0.002 0.000 0.207 293 L C 2.012 178.893 176.870 0.019 0.000 1.094 293 L CA 0.499 55.352 54.840 0.021 0.000 0.790 293 L CB -0.083 41.997 42.059 0.036 0.000 0.932 293 L HN 0.389 nan 8.230 nan 0.000 0.447 294 A N -0.501 122.329 122.820 0.017 0.000 2.291 294 A HA 0.052 4.371 4.320 -0.002 0.000 0.220 294 A C 2.091 179.679 177.584 0.006 0.000 1.262 294 A CA 0.224 52.270 52.037 0.014 0.000 0.867 294 A CB -0.481 18.528 19.000 0.016 0.000 0.888 294 A HN 0.163 nan 8.150 nan 0.000 0.487 295 V N 0.175 120.090 119.914 0.002 0.000 2.392 295 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 295 V C 2.011 178.107 176.094 0.003 0.000 1.059 295 V CA 2.581 64.879 62.300 -0.002 0.000 1.051 295 V CB -0.390 31.429 31.823 -0.007 0.000 0.658 295 V HN 0.748 nan 8.190 nan 0.000 0.455 296 E N -0.082 120.122 120.200 0.006 0.000 2.478 296 E HA 0.076 4.425 4.350 -0.002 0.000 0.198 296 E C 1.224 177.828 176.600 0.008 0.000 1.046 296 E CA 0.691 57.094 56.400 0.006 0.000 0.870 296 E CB -0.036 29.666 29.700 0.004 0.000 0.818 296 E HN 0.627 nan 8.360 nan 0.000 0.527 297 A N -0.120 122.704 122.820 0.008 0.000 2.855 297 A HA 0.533 4.851 4.320 -0.002 0.000 0.301 297 A C 1.026 178.612 177.584 0.005 0.000 1.076 297 A CA 0.251 52.293 52.037 0.008 0.000 1.004 297 A CB 0.083 19.090 19.000 0.011 0.000 1.152 297 A HN 0.212 nan 8.150 nan 0.000 0.531 298 G N -0.671 108.130 108.800 0.002 0.000 2.358 298 G HA2 0.257 4.216 3.960 -0.002 0.000 0.224 298 G HA3 0.257 4.216 3.960 -0.002 0.000 0.224 298 G C 1.461 176.358 174.900 -0.005 0.000 1.073 298 G CA 0.566 45.665 45.100 -0.001 0.000 0.635 298 G HN 2.653 nan 8.290 nan 0.000 0.509 299 G N -0.592 108.205 108.800 -0.005 0.000 2.785 299 G HA2 0.076 4.035 3.960 -0.002 0.000 0.686 299 G HA3 0.076 4.035 3.960 -0.002 0.000 0.686 299 G C 0.150 175.038 174.900 -0.020 0.000 1.155 299 G CA 0.499 45.591 45.100 -0.012 0.000 0.760 299 G HN 1.142 nan 8.290 nan 0.000 0.624 300 N N -0.670 118.013 118.700 -0.029 0.000 2.409 300 N HA 0.111 4.849 4.740 -0.002 0.000 0.179 300 N C 1.020 176.477 175.510 -0.088 0.000 1.032 300 N CA 1.086 54.103 53.050 -0.054 0.000 0.898 300 N CB 0.452 38.903 38.487 -0.060 0.000 0.971 300 N HN 0.754 nan 8.380 nan 0.000 0.441 301 C N 1.979 121.235 119.300 -0.072 0.000 2.301 301 C HA 0.420 4.878 4.460 -0.002 0.000 0.323 301 C C -1.551 173.415 174.990 -0.040 0.000 1.265 301 C CA -2.088 56.887 59.018 -0.071 0.000 1.503 301 C CB 0.934 28.632 27.740 -0.070 0.000 2.195 301 C HN 0.249 nan 8.230 nan 0.000 0.477 302 P HA -0.008 nan 4.420 nan 0.000 0.236 302 P C 1.380 178.676 177.300 -0.007 0.000 1.177 302 P CA 0.877 63.967 63.100 -0.018 0.000 0.773 302 P CB 0.132 31.822 31.700 -0.017 0.000 0.878 303 L N -0.573 120.649 121.223 -0.002 0.000 2.291 303 L HA 0.004 4.343 4.340 -0.002 0.000 0.214 303 L C 1.415 178.286 176.870 0.002 0.000 1.120 303 L CA 0.442 55.290 54.840 0.013 0.000 0.799 303 L CB -0.379 41.704 42.059 0.040 0.000 0.925 303 L HN -0.011 nan 8.230 nan 0.000 0.446 304 S N 0.442 116.136 115.700 -0.009 0.000 2.531 304 S HA 0.036 4.504 4.470 -0.002 0.000 0.279 304 S C -0.081 174.513 174.600 -0.011 0.000 1.305 304 S CA -0.342 57.849 58.200 -0.015 0.000 1.058 304 S CB 0.417 63.602 63.200 -0.025 0.000 0.899 304 S HN 0.214 nan 8.310 nan 0.000 0.493 305 E N 4.797 124.991 120.200 -0.010 0.000 2.176 305 E HA 0.442 4.790 4.350 -0.002 0.000 0.267 305 E C -2.573 174.028 176.600 0.001 0.000 0.893 305 E CA -2.766 53.632 56.400 -0.003 0.000 0.761 305 E CB 1.165 30.865 29.700 0.000 0.000 1.133 305 E HN 0.380 nan 8.360 nan 0.000 0.409 306 P HA 0.057 nan 4.420 nan 0.000 0.267 306 P C 0.453 177.772 177.300 0.031 0.000 1.200 306 P CA 0.917 64.027 63.100 0.017 0.000 0.772 306 P CB 0.631 32.339 31.700 0.014 0.000 0.855 307 G N 0.749 109.583 108.800 0.058 0.000 2.205 307 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.261 307 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.261 307 G C -0.120 174.844 174.900 0.107 0.000 0.980 307 G CA 0.595 45.740 45.100 0.075 0.000 0.632 307 G HN 0.806 nan 8.290 nan 0.000 0.533 308 K N -0.767 119.688 120.400 0.092 0.000 2.575 308 K HA 0.678 4.997 4.320 -0.002 0.000 0.279 308 K C -0.988 175.628 176.600 0.027 0.000 0.969 308 K CA -1.268 55.066 56.287 0.077 0.000 0.868 308 K CB 1.373 33.901 32.500 0.046 0.000 1.457 308 K HN 0.179 nan 8.250 nan 0.000 0.426 309 I N 1.640 122.229 120.570 0.031 0.000 2.365 309 I HA 0.199 4.368 4.170 -0.002 0.000 0.291 309 I C -0.450 175.670 176.117 0.005 0.000 1.004 309 I CA -1.175 60.124 61.300 -0.002 0.000 1.311 309 I CB 1.734 39.751 38.000 0.028 0.000 1.401 309 I HN 0.248 nan 8.210 nan 0.000 0.491 310 V N 7.550 127.460 119.914 -0.007 0.000 2.294 310 V HA 0.186 4.304 4.120 -0.002 0.000 0.272 310 V C 0.119 176.209 176.094 -0.006 0.000 1.027 310 V CA -0.666 61.630 62.300 -0.007 0.000 0.823 310 V CB 1.305 33.122 31.823 -0.009 0.000 1.030 310 V HN 0.409 nan 8.190 nan 0.000 0.457 311 V N 5.868 125.777 119.914 -0.008 0.000 2.405 311 V HA 0.428 4.547 4.120 -0.002 0.000 0.264 311 V C 0.156 176.221 176.094 -0.049 0.000 1.048 311 V CA 0.007 62.300 62.300 -0.012 0.000 0.966 311 V CB 0.645 32.465 31.823 -0.005 0.000 1.015 311 V HN 0.869 nan 8.190 nan 0.000 0.477 312 K N 2.798 123.162 120.400 -0.060 0.000 2.562 312 K HA 0.423 4.741 4.320 -0.002 0.000 0.267 312 K C -0.291 176.229 176.600 -0.134 0.000 0.938 312 K CA -0.761 55.411 56.287 -0.192 0.000 0.840 312 K CB 1.019 33.343 32.500 -0.295 0.000 1.390 312 K HN 0.735 nan 8.250 nan 0.000 0.428 313 H N 0.706 119.777 119.070 0.000 0.000 2.936 313 H HA -0.164 4.391 4.556 -0.002 0.000 0.276 313 H C 0.543 175.874 175.328 0.005 0.000 1.216 313 H CA 1.336 57.384 56.048 0.000 0.000 1.132 313 H CB -1.611 28.148 29.762 -0.004 0.000 1.303 313 H HN 1.127 nan 8.280 nan 0.000 0.370 314 G N -0.835 108.001 108.800 0.059 0.000 2.179 314 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.257 314 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.257 314 G C 0.114 175.050 174.900 0.060 0.000 1.010 314 G CA 0.428 45.558 45.100 0.050 0.000 0.736 314 G HN 0.540 nan 8.290 nan 0.000 0.513 315 V N 0.060 120.013 119.914 0.065 0.000 2.638 315 V HA 0.419 4.537 4.120 -0.002 0.000 0.306 315 V C 0.341 176.465 176.094 0.050 0.000 1.052 315 V CA -1.206 61.134 62.300 0.066 0.000 0.885 315 V CB 1.951 33.820 31.823 0.077 0.000 0.999 315 V HN 0.304 nan 8.190 nan 0.000 0.424 316 K N 4.719 125.151 120.400 0.053 0.000 2.322 316 K HA 0.576 4.894 4.320 -0.002 0.000 0.283 316 K C -0.866 175.750 176.600 0.027 0.000 1.042 316 K CA -0.083 56.229 56.287 0.042 0.000 0.958 316 K CB 1.043 33.580 32.500 0.062 0.000 0.984 316 K HN 0.507 nan 8.250 nan 0.000 0.473 317 I N 3.649 124.224 120.570 0.009 0.000 2.495 317 I HA 0.117 4.285 4.170 -0.002 0.000 0.277 317 I C -0.531 175.561 176.117 -0.042 0.000 1.045 317 I CA -0.883 60.411 61.300 -0.010 0.000 1.135 317 I CB 1.496 39.494 38.000 -0.003 0.000 1.241 317 I HN 0.213 nan 8.210 nan 0.000 0.469 318 V N 4.336 124.206 119.914 -0.073 0.000 2.649 318 V HA 0.602 4.721 4.120 -0.002 0.000 0.292 318 V C 0.870 176.850 176.094 -0.190 0.000 1.055 318 V CA -0.210 61.981 62.300 -0.182 0.000 1.023 318 V CB 1.322 32.998 31.823 -0.244 0.000 0.992 318 V HN 0.915 nan 8.190 nan 0.000 0.480 319 G N 2.465 111.118 108.800 -0.246 0.000 3.846 319 G HA2 0.349 4.308 3.960 -0.002 0.000 0.281 319 G HA3 0.349 4.308 3.960 -0.002 0.000 0.281 319 G C -0.640 174.205 174.900 -0.092 0.000 1.384 319 G CA -0.559 44.458 45.100 -0.139 0.000 0.641 319 G HN 0.823 nan 8.290 nan 0.000 0.458 320 H N 0.992 120.062 119.070 -0.001 0.000 2.707 320 H HA 0.406 4.960 4.556 -0.003 0.000 0.359 320 H C 1.104 176.425 175.328 -0.013 0.000 1.113 320 H CA 0.344 56.386 56.048 -0.009 0.000 1.422 320 H CB 1.284 31.036 29.762 -0.016 0.000 1.443 320 H HN 0.388 nan 8.280 nan 0.000 0.591 321 T N 0.409 115.035 114.554 0.121 0.000 2.909 321 T HA 0.078 4.427 4.350 -0.002 0.000 0.289 321 T C 0.639 175.354 174.700 0.025 0.000 1.005 321 T CA -0.952 61.176 62.100 0.047 0.000 1.084 321 T CB 0.723 69.603 68.868 0.020 0.000 0.975 321 T HN 0.803 nan 8.240 nan 0.000 0.509 322 N N 1.033 119.730 118.700 -0.005 0.000 2.726 322 N HA -0.152 4.587 4.740 -0.002 0.000 0.253 322 N C 0.698 176.195 175.510 -0.023 0.000 1.059 322 N CA 0.715 53.743 53.050 -0.036 0.000 0.701 322 N CB -1.598 36.855 38.487 -0.057 0.000 0.899 322 N HN 0.581 nan 8.380 nan 0.000 0.548 323 V N 0.202 120.120 119.914 0.006 0.000 2.343 323 V HA -0.150 3.968 4.120 -0.002 0.000 0.247 323 V C -0.462 175.638 176.094 0.010 0.000 1.051 323 V CA 2.093 64.409 62.300 0.027 0.000 1.036 323 V CB -1.039 30.814 31.823 0.050 0.000 0.654 323 V HN 0.347 nan 8.190 nan 0.000 0.451 324 P HA -0.148 nan 4.420 nan 0.000 0.219 324 P C 2.047 179.331 177.300 -0.027 0.000 1.146 324 P CA 1.861 64.958 63.100 -0.004 0.000 0.808 324 P CB -0.087 31.602 31.700 -0.019 0.000 0.779 325 S N -0.883 114.786 115.700 -0.052 0.000 2.423 325 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 325 S C 1.784 176.353 174.600 -0.050 0.000 1.014 325 S CA 0.850 59.012 58.200 -0.064 0.000 0.965 325 S CB -0.527 62.626 63.200 -0.079 0.000 0.785 325 S HN 0.069 nan 8.310 nan 0.000 0.495 326 R N 0.197 120.671 120.500 -0.043 0.000 2.237 326 R HA 0.030 4.368 4.340 -0.002 0.000 0.219 326 R C 0.577 176.871 176.300 -0.010 0.000 1.080 326 R CA 0.910 56.982 56.100 -0.046 0.000 0.995 326 R CB -0.014 30.253 30.300 -0.055 0.000 0.875 326 R HN 0.297 nan 8.270 nan 0.000 0.462 327 V N -0.118 119.802 119.914 0.011 0.000 2.843 327 V HA 0.270 4.388 4.120 -0.002 0.000 0.366 327 V C 1.194 177.288 176.094 0.000 0.000 1.283 327 V CA 0.006 62.323 62.300 0.028 0.000 1.303 327 V CB 0.471 32.336 31.823 0.070 0.000 1.418 327 V HN 0.171 nan 8.190 nan 0.000 0.598 328 A N 1.164 123.974 122.820 -0.017 0.000 2.024 328 A HA -0.095 4.224 4.320 -0.002 0.000 0.220 328 A C 2.296 179.870 177.584 -0.017 0.000 1.164 328 A CA 2.207 54.227 52.037 -0.028 0.000 0.643 328 A CB -0.119 18.858 19.000 -0.039 0.000 0.806 328 A HN 0.799 nan 8.150 nan 0.000 0.451 329 A N -1.025 121.789 122.820 -0.011 0.000 2.016 329 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 329 A C 1.749 179.330 177.584 -0.005 0.000 1.162 329 A CA 1.547 53.580 52.037 -0.007 0.000 0.662 329 A CB -0.212 18.783 19.000 -0.008 0.000 0.812 329 A HN 0.408 nan 8.150 nan 0.000 0.450 330 D N -0.342 120.052 120.400 -0.010 0.000 2.201 330 D HA 0.154 4.792 4.640 -0.002 0.000 0.209 330 D C 2.279 178.584 176.300 0.008 0.000 0.961 330 D CA 1.156 55.148 54.000 -0.013 0.000 0.861 330 D CB -0.232 40.542 40.800 -0.043 0.000 0.997 330 D HN 0.310 nan 8.370 nan 0.000 0.486 331 A N 1.019 123.845 122.820 0.011 0.000 1.883 331 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 331 A C 2.338 179.958 177.584 0.061 0.000 1.186 331 A CA 2.704 54.759 52.037 0.030 0.000 0.624 331 A CB -0.734 18.266 19.000 -0.001 0.000 0.822 331 A HN 0.336 nan 8.150 nan 0.000 0.444 332 S N 0.140 115.861 115.700 0.036 0.000 2.345 332 S HA -0.080 4.389 4.470 -0.002 0.000 0.220 332 S C -0.107 174.559 174.600 0.111 0.000 1.031 332 S CA 1.218 59.454 58.200 0.059 0.000 0.996 332 S CB -1.784 61.428 63.200 0.021 0.000 0.882 332 S HN 0.509 nan 8.310 nan 0.000 0.445 333 P HA -0.030 nan 4.420 nan 0.000 0.218 333 P C 1.607 178.954 177.300 0.077 0.000 1.149 333 P CA 0.913 64.059 63.100 0.076 0.000 0.817 333 P CB -0.254 31.474 31.700 0.046 0.000 0.785 334 L N -2.282 118.985 121.223 0.072 0.000 2.093 334 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 334 L C 2.706 179.611 176.870 0.058 0.000 1.085 334 L CA 1.157 56.029 54.840 0.053 0.000 0.755 334 L CB -0.938 41.147 42.059 0.044 0.000 0.904 334 L HN -0.129 nan 8.230 nan 0.000 0.435 335 F N 0.942 120.872 119.950 -0.033 0.000 2.102 335 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 335 F C 2.509 178.255 175.800 -0.089 0.000 1.105 335 F CA 1.344 59.309 58.000 -0.058 0.000 1.239 335 F CB -0.165 38.807 39.000 -0.047 0.000 0.991 335 F HN -0.002 nan 8.300 nan 0.000 0.474 336 A N -0.364 122.551 122.820 0.158 0.000 1.978 336 A HA -0.257 4.061 4.320 -0.002 0.000 0.220 336 A C 2.197 179.766 177.584 -0.026 0.000 1.170 336 A CA 1.985 54.077 52.037 0.091 0.000 0.636 336 A CB -0.739 18.381 19.000 0.199 0.000 0.810 336 A HN 0.454 nan 8.150 nan 0.000 0.448 337 K N -0.351 120.034 120.400 -0.024 0.000 2.103 337 K HA -0.074 4.244 4.320 -0.002 0.000 0.204 337 K C 1.749 178.278 176.600 -0.119 0.000 1.052 337 K CA 1.320 57.586 56.287 -0.034 0.000 0.945 337 K CB -0.209 32.286 32.500 -0.007 0.000 0.722 337 K HN 0.645 nan 8.250 nan 0.000 0.443 338 N N 0.327 118.901 118.700 -0.209 0.000 2.104 338 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 338 N C 1.477 176.774 175.510 -0.355 0.000 1.024 338 N CA 0.961 53.838 53.050 -0.289 0.000 0.853 338 N CB 0.023 38.248 38.487 -0.436 0.000 1.008 338 N HN 0.046 nan 8.380 nan 0.000 0.424 339 L N 0.460 121.349 121.223 -0.558 0.000 1.994 339 L HA -0.113 4.225 4.340 -0.002 0.000 0.208 339 L C 2.277 178.846 176.870 -0.503 0.000 1.071 339 L CA 1.254 55.602 54.840 -0.821 0.000 0.745 339 L CB -1.070 39.990 42.059 -1.666 0.000 0.892 339 L HN 0.299 nan 8.230 nan 0.000 0.431 340 L N 0.514 121.590 121.223 -0.245 0.000 2.046 340 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 340 L C 2.203 179.105 176.870 0.054 0.000 1.077 340 L CA 1.618 56.542 54.840 0.140 0.000 0.747 340 L CB -0.771 41.411 42.059 0.205 0.000 0.896 340 L HN 0.268 nan 8.230 nan 0.000 0.432 341 N N -0.890 117.806 118.700 -0.007 0.000 2.223 341 N HA -0.229 4.509 4.740 -0.002 0.000 0.185 341 N C 1.742 177.266 175.510 0.023 0.000 1.016 341 N CA 1.542 54.590 53.050 -0.004 0.000 0.863 341 N CB -0.531 37.943 38.487 -0.021 0.000 0.983 341 N HN 0.453 nan 8.380 nan 0.000 0.429 342 F N 0.955 120.831 119.950 -0.122 0.000 2.206 342 F HA 0.053 4.578 4.527 -0.004 0.000 0.298 342 F C 2.013 177.816 175.800 0.005 0.000 1.090 342 F CA 0.439 58.387 58.000 -0.086 0.000 1.323 342 F CB -0.305 38.599 39.000 -0.160 0.000 1.028 342 F HN -0.068 nan 8.300 nan 0.000 0.492 343 L N -0.088 121.103 121.223 -0.053 0.000 2.044 343 L HA -0.103 4.235 4.340 -0.002 0.000 0.205 343 L C 2.327 179.174 176.870 -0.038 0.000 1.075 343 L CA 2.230 57.059 54.840 -0.019 0.000 0.747 343 L CB -1.123 41.081 42.059 0.242 0.000 0.903 343 L HN 0.122 nan 8.230 nan 0.000 0.435 344 T N 0.949 115.488 114.554 -0.026 0.000 2.699 344 T HA -0.102 4.246 4.350 -0.002 0.000 0.268 344 T C -0.796 173.826 174.700 -0.131 0.000 1.036 344 T CA 1.732 63.814 62.100 -0.030 0.000 1.147 344 T CB -1.410 67.451 68.868 -0.012 0.000 0.862 344 T HN 0.416 nan 8.240 nan 0.000 0.446 345 P HA 0.022 nan 4.420 nan 0.000 0.242 345 P C 0.056 177.035 177.300 -0.535 0.000 1.197 345 P CA 1.042 63.891 63.100 -0.420 0.000 0.765 345 P CB -0.233 31.156 31.700 -0.519 0.000 0.936 346 H N -2.208 116.795 119.070 -0.112 0.000 2.893 346 H HA 0.192 4.748 4.556 -0.001 0.000 0.270 346 H C 0.321 175.624 175.328 -0.042 0.000 1.095 346 H CA -0.404 55.582 56.048 -0.104 0.000 1.186 346 H CB 0.599 30.245 29.762 -0.194 0.000 1.562 346 H HN -0.149 nan 8.280 nan 0.000 0.536 347 V N 1.851 121.806 119.914 0.068 0.000 2.488 347 V HA 0.005 4.124 4.120 -0.002 0.000 0.277 347 V C -0.073 176.036 176.094 0.024 0.000 1.046 347 V CA -0.198 62.149 62.300 0.078 0.000 0.986 347 V CB 1.084 32.989 31.823 0.137 0.000 0.989 347 V HN 0.324 nan 8.190 nan 0.000 0.475 348 D N 4.340 124.742 120.400 0.003 0.000 2.485 348 D HA 0.243 4.882 4.640 -0.002 0.000 0.229 348 D C 0.065 176.342 176.300 -0.038 0.000 1.101 348 D CA -0.390 53.602 54.000 -0.013 0.000 0.906 348 D CB 0.518 41.312 40.800 -0.009 0.000 1.019 348 D HN 0.507 nan 8.370 nan 0.000 0.516 349 K N 2.311 122.689 120.400 -0.036 0.000 2.258 349 K HA 0.208 4.527 4.320 -0.002 0.000 0.264 349 K C -0.002 176.575 176.600 -0.038 0.000 1.007 349 K CA 0.143 56.401 56.287 -0.048 0.000 0.941 349 K CB 0.577 33.055 32.500 -0.037 0.000 0.966 349 K HN 0.414 nan 8.250 nan 0.000 0.480 350 D N -0.541 119.834 120.400 -0.042 0.000 2.206 350 D HA -0.141 4.498 4.640 -0.002 0.000 0.204 350 D C -0.713 175.565 176.300 -0.036 0.000 1.368 350 D CA 1.985 55.965 54.000 -0.034 0.000 1.622 350 D CB -0.675 40.111 40.800 -0.024 0.000 1.406 350 D HN 0.617 nan 8.370 nan 0.000 0.592 351 T N 0.694 115.225 114.554 -0.039 0.000 3.438 351 T HA 0.229 4.577 4.350 -0.002 0.000 0.244 351 T C -0.281 174.382 174.700 -0.061 0.000 1.269 351 T CA -0.550 61.525 62.100 -0.042 0.000 1.371 351 T CB 0.558 69.409 68.868 -0.029 0.000 1.002 351 T HN 0.058 nan 8.240 nan 0.000 0.637 352 K N 3.625 123.975 120.400 -0.084 0.000 2.049 352 K HA 0.046 4.364 4.320 -0.002 0.000 0.246 352 K C 0.552 177.054 176.600 -0.163 0.000 1.240 352 K CA 0.372 56.577 56.287 -0.137 0.000 1.305 352 K CB -0.561 31.843 32.500 -0.161 0.000 0.861 352 K HN 0.610 nan 8.250 nan 0.000 0.407 353 T N -0.990 113.484 114.554 -0.133 0.000 2.843 353 T HA 0.356 4.704 4.350 -0.002 0.000 0.302 353 T C -1.094 173.576 174.700 -0.049 0.000 1.232 353 T CA -1.137 60.904 62.100 -0.100 0.000 1.009 353 T CB 1.100 69.939 68.868 -0.047 0.000 1.254 353 T HN 0.160 nan 8.240 nan 0.000 0.504 354 L N 2.089 123.319 121.223 0.012 0.000 2.259 354 L HA 0.620 4.958 4.340 -0.002 0.000 0.288 354 L C -0.753 176.149 176.870 0.053 0.000 1.051 354 L CA -0.433 54.458 54.840 0.084 0.000 0.824 354 L CB 0.572 42.733 42.059 0.170 0.000 1.206 354 L HN 0.640 nan 8.230 nan 0.000 0.429 355 V N 6.481 126.423 119.914 0.046 0.000 2.217 355 V HA 0.276 4.395 4.120 -0.002 0.000 0.264 355 V C 0.325 176.421 176.094 0.003 0.000 1.107 355 V CA -0.567 61.750 62.300 0.028 0.000 0.913 355 V CB 0.520 32.360 31.823 0.028 0.000 1.153 355 V HN 0.657 nan 8.190 nan 0.000 0.469 356 M N 3.450 123.007 119.600 -0.071 0.000 2.364 356 M HA 0.222 4.700 4.480 -0.002 0.000 0.342 356 M C 0.454 176.638 176.300 -0.194 0.000 1.601 356 M CA 0.338 55.464 55.300 -0.290 0.000 1.156 356 M CB -0.387 32.071 32.600 -0.237 0.000 1.912 356 M HN 0.446 nan 8.290 nan 0.000 0.460 357 K N 3.299 123.577 120.400 -0.204 0.000 2.448 357 K HA 0.096 4.414 4.320 -0.002 0.000 0.278 357 K C 0.538 177.109 176.600 -0.049 0.000 1.009 357 K CA 0.072 56.334 56.287 -0.042 0.000 0.995 357 K CB 0.624 33.169 32.500 0.075 0.000 0.917 357 K HN 0.612 nan 8.250 nan 0.000 0.481 358 L N 2.981 124.205 121.223 0.002 0.000 2.728 358 L HA 0.065 4.404 4.340 -0.002 0.000 0.235 358 L C 1.281 178.170 176.870 0.031 0.000 1.197 358 L CA 0.193 55.046 54.840 0.022 0.000 0.992 358 L CB -0.513 41.561 42.059 0.024 0.000 1.263 358 L HN 0.799 nan 8.230 nan 0.000 0.484 359 E N -1.942 118.279 120.200 0.036 0.000 2.661 359 E HA -0.007 4.341 4.350 -0.002 0.000 0.202 359 E C 0.174 176.806 176.600 0.053 0.000 0.911 359 E CA -0.425 56.000 56.400 0.040 0.000 1.581 359 E CB -0.041 29.679 29.700 0.034 0.000 1.667 359 E HN 0.093 nan 8.360 nan 0.000 0.911 360 D N 2.786 123.228 120.400 0.070 0.000 2.570 360 D HA -0.112 4.527 4.640 -0.002 0.000 0.243 360 D C 0.836 177.197 176.300 0.102 0.000 1.171 360 D CA 0.495 54.554 54.000 0.098 0.000 0.879 360 D CB 1.025 41.930 40.800 0.176 0.000 1.143 360 D HN 0.314 nan 8.370 nan 0.000 0.511 361 E N 1.968 122.219 120.200 0.085 0.000 2.219 361 E HA -0.225 4.124 4.350 -0.002 0.000 0.198 361 E C 1.212 177.876 176.600 0.106 0.000 0.998 361 E CA 1.515 57.963 56.400 0.079 0.000 0.818 361 E CB 0.246 29.982 29.700 0.059 0.000 0.741 361 E HN 0.652 nan 8.360 nan 0.000 0.477 362 T N 0.008 114.649 114.554 0.147 0.000 2.635 362 T HA -0.189 4.159 4.350 -0.002 0.000 0.267 362 T C 1.909 176.791 174.700 0.304 0.000 1.040 362 T CA 1.732 63.970 62.100 0.231 0.000 1.156 362 T CB -0.394 68.670 68.868 0.326 0.000 0.863 362 T HN 0.063 nan 8.240 nan 0.000 0.430 363 V N 1.432 121.508 119.914 0.270 0.000 2.591 363 V HA -0.098 4.020 4.120 -0.002 0.000 0.249 363 V C 2.712 178.930 176.094 0.208 0.000 1.053 363 V CA 1.439 63.896 62.300 0.261 0.000 1.068 363 V CB -0.799 31.046 31.823 0.038 0.000 0.689 363 V HN 0.439 nan 8.190 nan 0.000 0.462 364 S N 1.431 117.210 115.700 0.132 0.000 2.348 364 S HA -0.123 4.346 4.470 -0.002 0.000 0.221 364 S C 2.094 176.736 174.600 0.071 0.000 1.033 364 S CA 1.563 59.816 58.200 0.088 0.000 1.010 364 S CB -0.761 62.477 63.200 0.063 0.000 0.891 364 S HN 0.654 nan 8.310 nan 0.000 0.442 365 G N 0.749 109.587 108.800 0.063 0.000 2.484 365 G HA2 -0.080 3.878 3.960 -0.002 0.000 0.218 365 G HA3 -0.080 3.878 3.960 -0.002 0.000 0.218 365 G C 1.307 176.215 174.900 0.014 0.000 1.130 365 G CA 1.192 46.309 45.100 0.027 0.000 0.784 365 G HN 0.495 nan 8.290 nan 0.000 0.543 366 T N -0.452 114.136 114.554 0.057 0.000 2.852 366 T HA 0.001 4.349 4.350 -0.002 0.000 0.256 366 T C 1.415 176.172 174.700 0.095 0.000 1.038 366 T CA 0.263 62.389 62.100 0.043 0.000 1.141 366 T CB -0.174 68.721 68.868 0.044 0.000 0.869 366 T HN 0.233 nan 8.240 nan 0.000 0.439 367 C N 2.215 121.610 119.300 0.158 0.000 2.644 367 C HA 0.447 4.906 4.460 -0.002 0.000 0.417 367 C C 1.700 176.642 174.990 -0.081 0.000 1.304 367 C CA -0.389 58.618 59.018 -0.019 0.000 2.035 367 C CB -0.316 27.460 27.740 0.060 0.000 2.673 367 C HN 0.359 nan 8.230 nan 0.000 0.602 368 V N 3.409 123.227 119.914 -0.161 0.000 3.279 368 V HA 0.255 4.373 4.120 -0.002 0.000 0.213 368 V C 0.776 176.804 176.094 -0.110 0.000 1.335 368 V CA 0.482 62.716 62.300 -0.109 0.000 1.317 368 V CB -0.501 31.262 31.823 -0.100 0.000 1.209 368 V HN 0.799 nan 8.190 nan 0.000 0.525 369 T N 3.583 118.048 114.554 -0.148 0.000 2.855 369 T HA 0.796 5.144 4.350 -0.002 0.000 0.281 369 T C -0.474 174.145 174.700 -0.136 0.000 1.007 369 T CA -0.469 61.563 62.100 -0.113 0.000 1.009 369 T CB 1.900 70.714 68.868 -0.090 0.000 0.983 369 T HN 0.649 nan 8.240 nan 0.000 0.455 370 R N 0.000 120.451 120.500 -0.081 0.000 2.786 370 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 370 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 370 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 370 R HN 0.000 nan 8.270 nan 0.000 0.535