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 1tox_1_A DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKPXX XXXXXXDDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQAcAXXX XXXXXXXXXS DATA SEQUENCE cINLDWDVIR DKTKTKIESL KEHGPIKNKM SESPNKTVSE EKAKQYLEEF DATA SEQUENCE HQTALEHPEL SELKTVTGTN PVFAGANYAA WAVNVAQVID SETADNLEKT DATA SEQUENCE TAALSILPGI GSVMGIADGA VHHNTEEIVA QSIALSSLMV AQAIPLVGEL DATA SEQUENCE VDIGFAAYNF VESIINLFQV VHNSYNRPAY SPGHKTQPFL HDGYAVSWNT DATA SEQUENCE VEDSIIRTGF QGESGHDIKI TAENTPLPIA GVLLPTIPGK LDVNKSKTHI DATA SEQUENCE SVNGRKIRMR cRAIDGDVTF cRPKSPVYVG NGVHANLHVA FHRSSSEKIH DATA SEQUENCE SNEISSDSIG VLGYQKTVDH TKVNSKLSLF FEIKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.918 174.900 0.031 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 A N 0.959 123.805 122.820 0.043 0.000 2.119 2 A HA 0.135 4.454 4.320 -0.002 0.000 0.217 2 A C 1.700 179.298 177.584 0.025 0.000 1.153 2 A CA 2.092 54.152 52.037 0.039 0.000 0.692 2 A CB -0.505 18.549 19.000 0.089 0.000 0.799 2 A HN 0.449 nan 8.150 nan 0.000 0.458 3 D N 0.551 120.966 120.400 0.025 0.000 2.183 3 D HA -0.121 4.518 4.640 -0.002 0.000 0.203 3 D C 0.594 176.905 176.300 0.018 0.000 0.969 3 D CA 1.181 55.193 54.000 0.021 0.000 0.842 3 D CB -0.288 40.523 40.800 0.019 0.000 0.957 3 D HN 0.464 nan 8.370 nan 0.000 0.484 4 D N 0.908 121.318 120.400 0.018 0.000 2.269 4 D HA -0.086 4.552 4.640 -0.002 0.000 0.208 4 D C 2.142 178.453 176.300 0.018 0.000 0.963 4 D CA 0.737 54.748 54.000 0.018 0.000 0.864 4 D CB 0.471 41.282 40.800 0.019 0.000 0.936 4 D HN 0.294 nan 8.370 nan 0.000 0.505 5 V N -2.848 117.074 119.914 0.013 0.000 3.485 5 V HA 0.247 4.366 4.120 -0.002 0.000 0.280 5 V C 0.370 176.466 176.094 0.003 0.000 1.495 5 V CA -0.315 61.993 62.300 0.012 0.000 1.018 5 V CB 0.746 32.576 31.823 0.011 0.000 0.818 5 V HN -0.207 nan 8.190 nan 0.000 0.436 6 V N 2.019 121.931 119.914 -0.004 0.000 2.495 6 V HA 0.537 4.655 4.120 -0.002 0.000 0.298 6 V C -0.948 175.153 176.094 0.011 0.000 1.031 6 V CA -0.223 62.072 62.300 -0.008 0.000 0.871 6 V CB 1.649 33.453 31.823 -0.031 0.000 0.988 6 V HN 0.367 nan 8.190 nan 0.000 0.432 7 D N 2.907 123.316 120.400 0.016 0.000 2.479 7 D HA 0.221 4.859 4.640 -0.002 0.000 0.218 7 D C 1.123 177.444 176.300 0.036 0.000 1.131 7 D CA 0.119 54.136 54.000 0.028 0.000 0.916 7 D CB 1.390 42.210 40.800 0.034 0.000 1.022 7 D HN 0.467 nan 8.370 nan 0.000 0.515 8 S N 1.254 116.976 115.700 0.036 0.000 2.382 8 S HA -0.197 4.272 4.470 -0.002 0.000 0.228 8 S C 2.008 176.644 174.600 0.060 0.000 1.027 8 S CA 1.238 59.464 58.200 0.044 0.000 0.991 8 S CB -0.038 63.185 63.200 0.039 0.000 0.823 8 S HN 0.634 nan 8.310 nan 0.000 0.469 9 S N 1.743 117.477 115.700 0.056 0.000 2.387 9 S HA -0.129 4.340 4.470 -0.002 0.000 0.230 9 S C 1.346 176.003 174.600 0.095 0.000 1.035 9 S CA 1.048 59.286 58.200 0.064 0.000 1.014 9 S CB -0.220 63.011 63.200 0.052 0.000 0.836 9 S HN 0.511 nan 8.310 nan 0.000 0.466 10 K N 1.091 121.553 120.400 0.103 0.000 2.397 10 K HA 0.303 4.622 4.320 -0.002 0.000 0.202 10 K C -0.179 176.539 176.600 0.197 0.000 1.022 10 K CA -0.120 56.260 56.287 0.155 0.000 1.141 10 K CB 0.698 33.269 32.500 0.120 0.000 0.857 10 K HN 0.215 nan 8.250 nan 0.000 0.514 11 S N 1.280 117.066 115.700 0.143 0.000 2.593 11 S HA 0.719 5.187 4.470 -0.002 0.000 0.297 11 S C -0.513 174.193 174.600 0.176 0.000 1.112 11 S CA -0.769 57.451 58.200 0.032 0.000 1.043 11 S CB 0.630 63.822 63.200 -0.013 0.000 1.054 11 S HN 0.302 nan 8.310 nan 0.000 0.516 12 F N -1.765 118.175 119.950 -0.016 0.000 2.725 12 F HA 0.632 5.157 4.527 -0.003 0.000 0.309 12 F C -1.651 174.121 175.800 -0.047 0.000 1.132 12 F CA -1.360 56.629 58.000 -0.019 0.000 0.957 12 F CB 0.428 39.427 39.000 -0.002 0.000 1.286 12 F HN 0.254 nan 8.300 nan 0.000 0.440 13 V N 3.752 123.786 119.914 0.200 0.000 2.407 13 V HA 0.571 4.690 4.120 -0.002 0.000 0.278 13 V C -0.111 176.107 176.094 0.206 0.000 1.037 13 V CA -0.417 61.943 62.300 0.100 0.000 0.900 13 V CB 1.405 33.257 31.823 0.049 0.000 0.983 13 V HN 0.926 nan 8.190 nan 0.000 0.459 14 M N 3.305 123.018 119.600 0.189 0.000 2.518 14 M HA 0.530 5.009 4.480 -0.002 0.000 0.300 14 M C -0.823 175.583 176.300 0.176 0.000 1.175 14 M CA -0.535 54.907 55.300 0.238 0.000 0.890 14 M CB 2.406 35.252 32.600 0.409 0.000 1.710 14 M HN 0.622 nan 8.290 nan 0.000 0.453 15 E N 2.694 122.980 120.200 0.143 0.000 2.197 15 E HA 0.218 4.566 4.350 -0.002 0.000 0.281 15 E C -0.777 175.900 176.600 0.127 0.000 0.995 15 E CA 0.118 56.585 56.400 0.111 0.000 0.808 15 E CB 0.751 30.494 29.700 0.073 0.000 1.093 15 E HN 0.815 nan 8.360 nan 0.000 0.394 16 N N 2.683 121.456 118.700 0.123 0.000 2.738 16 N HA -0.262 4.477 4.740 -0.002 0.000 0.249 16 N C -0.538 175.032 175.510 0.100 0.000 1.047 16 N CA 0.536 53.641 53.050 0.092 0.000 0.707 16 N CB -1.588 36.925 38.487 0.043 0.000 0.937 16 N HN 0.406 nan 8.380 nan 0.000 0.545 17 F N 2.064 122.059 119.950 0.074 0.000 2.538 17 F HA 0.181 4.706 4.527 -0.002 0.000 0.382 17 F C 0.917 176.724 175.800 0.012 0.000 1.069 17 F CA -0.632 57.407 58.000 0.064 0.000 1.138 17 F CB 0.205 39.243 39.000 0.063 0.000 1.068 17 F HN 0.162 nan 8.300 nan 0.000 0.556 18 S N 4.623 119.850 115.700 -0.787 0.000 2.651 18 S HA 0.902 5.370 4.470 -0.002 0.000 0.291 18 S C -0.373 173.636 174.600 -0.986 0.000 1.141 18 S CA 0.038 57.758 58.200 -0.801 0.000 1.027 18 S CB 1.677 64.616 63.200 -0.436 0.000 1.043 18 S HN 1.106 nan 8.310 nan 0.000 0.530 19 S N 0.652 115.872 115.700 -0.799 0.000 2.672 19 S HA 0.694 5.162 4.470 -0.002 0.000 0.271 19 S C -2.001 172.256 174.600 -0.572 0.000 1.171 19 S CA -0.913 56.979 58.200 -0.514 0.000 0.817 19 S CB 0.210 63.274 63.200 -0.227 0.000 1.150 19 S HN 0.765 nan 8.310 nan 0.000 0.478 20 Y N -0.310 120.036 120.300 0.077 0.000 2.485 20 Y HA 0.735 5.284 4.550 -0.002 0.000 0.345 20 Y C -0.055 175.927 175.900 0.136 0.000 0.998 20 Y CA -0.583 57.568 58.100 0.085 0.000 1.059 20 Y CB 1.823 40.315 38.460 0.053 0.000 1.234 20 Y HN 1.013 nan 8.280 nan 0.000 0.461 21 H N 0.043 119.243 119.070 0.216 0.000 2.667 21 H HA 0.658 5.212 4.556 -0.002 0.000 0.353 21 H C -0.552 174.879 175.328 0.171 0.000 1.072 21 H CA -0.707 55.426 56.048 0.141 0.000 1.214 21 H CB 1.531 31.417 29.762 0.206 0.000 1.600 21 H HN 0.886 nan 8.280 nan 0.000 0.527 22 G N 2.627 111.313 108.800 -0.189 0.000 2.356 22 G HA2 0.464 4.423 3.960 -0.002 0.000 0.322 22 G HA3 0.464 4.423 3.960 -0.002 0.000 0.322 22 G C -0.787 174.099 174.900 -0.023 0.000 1.125 22 G CA -0.363 44.747 45.100 0.018 0.000 0.885 22 G HN 0.615 nan 8.290 nan 0.000 0.467 23 T N 0.477 115.119 114.554 0.148 0.000 2.901 23 T HA 0.541 4.890 4.350 -0.002 0.000 0.293 23 T C -0.376 174.436 174.700 0.187 0.000 1.084 23 T CA -0.823 61.397 62.100 0.200 0.000 1.008 23 T CB 1.162 70.210 68.868 0.301 0.000 1.170 23 T HN 0.335 nan 8.240 nan 0.000 0.509 24 K N 2.095 122.619 120.400 0.206 0.000 2.107 24 K HA 0.413 4.732 4.320 -0.002 0.000 0.251 24 K C -2.571 174.205 176.600 0.292 0.000 1.012 24 K CA -2.250 54.180 56.287 0.237 0.000 0.920 24 K CB 0.065 32.708 32.500 0.239 0.000 1.033 24 K HN 0.399 nan 8.250 nan 0.000 0.478 25 P HA -0.008 nan 4.420 nan 0.000 0.266 25 P C 0.703 178.062 177.300 0.098 0.000 1.195 25 P CA 0.884 64.062 63.100 0.131 0.000 0.768 25 P CB 0.364 32.120 31.700 0.094 0.000 0.838 26 G N 1.348 110.132 108.800 -0.026 0.000 2.258 26 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.233 26 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.233 26 G C 0.479 175.117 174.900 -0.438 0.000 1.006 26 G CA -0.070 44.880 45.100 -0.251 0.000 0.620 26 G HN 0.520 nan 8.290 nan 0.000 0.511 27 Y N 0.136 120.460 120.300 0.040 0.000 2.481 27 Y HA 0.425 4.973 4.550 -0.003 0.000 0.247 27 Y C 2.378 178.303 175.900 0.042 0.000 1.151 27 Y CA 0.475 58.603 58.100 0.047 0.000 1.238 27 Y CB 0.431 38.938 38.460 0.077 0.000 1.179 27 Y HN 0.164 nan 8.280 nan 0.000 0.524 28 V N 0.120 120.118 119.914 0.141 0.000 2.490 28 V HA -0.247 3.872 4.120 -0.002 0.000 0.250 28 V C 1.572 177.690 176.094 0.040 0.000 1.061 28 V CA 2.143 64.489 62.300 0.077 0.000 1.064 28 V CB -0.180 31.650 31.823 0.011 0.000 0.670 28 V HN 0.417 nan 8.190 nan 0.000 0.461 29 D N 0.101 120.513 120.400 0.020 0.000 2.197 29 D HA -0.054 4.585 4.640 -0.002 0.000 0.212 29 D C 2.424 178.730 176.300 0.010 0.000 0.963 29 D CA 1.557 55.558 54.000 0.000 0.000 0.864 29 D CB -0.068 40.720 40.800 -0.020 0.000 1.009 29 D HN 0.578 nan 8.370 nan 0.000 0.479 30 S N 0.853 116.567 115.700 0.023 0.000 2.423 30 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 30 S C 2.116 176.748 174.600 0.053 0.000 1.014 30 S CA 0.266 58.487 58.200 0.035 0.000 0.965 30 S CB -0.421 62.806 63.200 0.044 0.000 0.785 30 S HN 0.242 nan 8.310 nan 0.000 0.495 31 I N 1.251 121.870 120.570 0.082 0.000 2.676 31 I HA -0.103 4.066 4.170 -0.002 0.000 0.259 31 I C 2.162 178.276 176.117 -0.005 0.000 1.194 31 I CA 0.927 62.259 61.300 0.052 0.000 1.473 31 I CB -0.147 37.913 38.000 0.100 0.000 1.096 31 I HN 0.326 nan 8.210 nan 0.000 0.443 32 Q N 0.238 120.037 119.800 -0.000 0.000 2.488 32 Q HA -0.128 4.210 4.340 -0.002 0.000 0.211 32 Q C 1.678 177.657 176.000 -0.036 0.000 0.967 32 Q CA 0.647 56.436 55.803 -0.024 0.000 0.926 32 Q CB 0.116 28.843 28.738 -0.017 0.000 0.992 32 Q HN 0.487 nan 8.270 nan 0.000 0.506 33 K N -0.183 120.199 120.400 -0.029 0.000 2.305 33 K HA 0.105 4.424 4.320 -0.002 0.000 0.199 33 K C 0.561 177.132 176.600 -0.049 0.000 1.047 33 K CA 0.650 56.917 56.287 -0.032 0.000 0.976 33 K CB 0.662 33.149 32.500 -0.021 0.000 0.765 33 K HN 0.173 nan 8.250 nan 0.000 0.474 34 G N 0.732 109.491 108.800 -0.067 0.000 2.368 34 G HA2 0.134 4.093 3.960 -0.002 0.000 0.303 34 G HA3 0.134 4.093 3.960 -0.002 0.000 0.303 34 G C -1.599 173.220 174.900 -0.136 0.000 1.590 34 G CA -1.020 44.021 45.100 -0.099 0.000 0.938 34 G HN -0.113 nan 8.290 nan 0.000 0.675 35 I N 0.805 121.248 120.570 -0.213 0.000 2.395 35 I HA 0.553 4.721 4.170 -0.002 0.000 0.289 35 I C 0.401 176.462 176.117 -0.095 0.000 1.023 35 I CA -0.063 61.060 61.300 -0.294 0.000 1.350 35 I CB 1.085 38.686 38.000 -0.665 0.000 1.409 35 I HN 0.707 nan 8.210 nan 0.000 0.507 36 Q N 4.387 124.170 119.800 -0.028 0.000 2.295 36 Q HA 0.225 4.564 4.340 -0.002 0.000 0.268 36 Q C -0.774 174.972 176.000 -0.423 0.000 1.010 36 Q CA -0.838 54.903 55.803 -0.105 0.000 0.856 36 Q CB 2.139 30.809 28.738 -0.112 0.000 1.349 36 Q HN 0.527 nan 8.270 nan 0.000 0.412 37 K N 4.306 124.162 120.400 -0.906 0.000 2.402 37 K HA 0.112 4.430 4.320 -0.002 0.000 0.279 37 K C -2.032 174.125 176.600 -0.738 0.000 1.082 37 K CA -0.664 54.633 56.287 -1.650 0.000 1.080 37 K CB 0.244 31.830 32.500 -1.523 0.000 0.899 37 K HN 0.371 nan 8.250 nan 0.000 0.469 48 D N -0.116 120.335 120.400 0.085 0.000 2.144 48 D HA -0.125 4.513 4.640 -0.002 0.000 0.199 48 D C 1.020 177.307 176.300 -0.022 0.000 0.984 48 D CA 1.060 55.091 54.000 0.051 0.000 0.834 48 D CB 0.013 40.825 40.800 0.021 0.000 0.955 48 D HN 0.341 nan 8.370 nan 0.000 0.465 49 D N -0.564 119.756 120.400 -0.135 0.000 2.271 49 D HA -0.165 4.474 4.640 -0.002 0.000 0.207 49 D C 0.960 176.871 176.300 -0.649 0.000 0.983 49 D CA 0.763 54.498 54.000 -0.441 0.000 0.878 49 D CB -0.176 40.252 40.800 -0.620 0.000 0.920 49 D HN 0.460 nan 8.370 nan 0.000 0.479 50 W N 0.780 122.116 121.300 0.061 0.000 2.926 50 W HA 0.172 4.830 4.660 -0.002 0.000 0.419 50 W C 0.283 176.897 176.519 0.158 0.000 0.993 50 W CA -0.698 56.706 57.345 0.097 0.000 2.025 50 W CB 0.596 30.128 29.460 0.120 0.000 1.152 50 W HN -0.457 nan 8.180 nan 0.000 0.659 51 K N 1.726 122.288 120.400 0.271 0.000 2.378 51 K HA 0.476 4.794 4.320 -0.002 0.000 0.288 51 K C 0.369 177.112 176.600 0.238 0.000 1.057 51 K CA 0.261 56.752 56.287 0.340 0.000 0.971 51 K CB 0.718 33.407 32.500 0.316 0.000 0.975 51 K HN 0.218 nan 8.250 nan 0.000 0.475 52 G N 2.022 110.907 108.800 0.142 0.000 2.506 52 G HA2 0.277 4.236 3.960 -0.002 0.000 0.292 52 G HA3 0.277 4.236 3.960 -0.002 0.000 0.292 52 G C -1.905 172.485 174.900 -0.850 0.000 1.425 52 G CA -0.888 43.866 45.100 -0.576 0.000 0.788 52 G HN 0.321 nan 8.290 nan 0.000 0.490 53 F N 0.979 120.077 119.950 -1.419 0.000 2.427 53 F HA 0.705 5.230 4.527 -0.003 0.000 0.352 53 F C -0.915 174.574 175.800 -0.518 0.000 1.100 53 F CA -1.124 56.254 58.000 -1.037 0.000 1.191 53 F CB 0.590 38.989 39.000 -1.003 0.000 1.128 53 F HN 0.316 nan 8.300 nan 0.000 0.533 54 Y N 4.408 124.185 120.300 -0.870 0.000 2.331 54 Y HA 0.466 5.014 4.550 -0.003 0.000 0.338 54 Y C 0.235 175.812 175.900 -0.539 0.000 0.976 54 Y CA -0.349 57.424 58.100 -0.545 0.000 1.137 54 Y CB 1.414 39.661 38.460 -0.354 0.000 1.172 54 Y HN 0.662 nan 8.280 nan 0.000 0.478 55 S N 0.910 116.513 115.700 -0.160 0.000 2.740 55 S HA 0.877 5.346 4.470 -0.002 0.000 0.300 55 S C -0.603 174.128 174.600 0.219 0.000 1.147 55 S CA -0.824 57.402 58.200 0.044 0.000 0.871 55 S CB 2.418 65.679 63.200 0.101 0.000 1.173 55 S HN 0.535 nan 8.310 nan 0.000 0.510 56 T N -0.875 113.850 114.554 0.287 0.000 2.816 56 T HA 0.409 4.758 4.350 -0.002 0.000 0.299 56 T C -0.837 174.085 174.700 0.370 0.000 1.230 56 T CA -0.183 62.038 62.100 0.200 0.000 1.007 56 T CB 1.468 70.342 68.868 0.011 0.000 1.289 56 T HN 0.778 nan 8.240 nan 0.000 0.508 57 D N 0.989 121.547 120.400 0.263 0.000 2.349 57 D HA 0.036 4.675 4.640 -0.002 0.000 0.215 57 D C 0.331 176.827 176.300 0.328 0.000 1.016 57 D CA 0.086 54.341 54.000 0.426 0.000 0.870 57 D CB 0.018 41.044 40.800 0.376 0.000 0.917 57 D HN 0.339 nan 8.370 nan 0.000 0.524 58 N N 1.253 120.018 118.700 0.109 0.000 2.444 58 N HA 0.050 4.788 4.740 -0.002 0.000 0.262 58 N C 1.046 176.453 175.510 -0.173 0.000 0.974 58 N CA -0.256 52.764 53.050 -0.050 0.000 0.933 58 N CB 1.672 40.078 38.487 -0.136 0.000 1.137 58 N HN 0.119 nan 8.380 nan 0.000 0.498 59 K N 2.732 122.797 120.400 -0.558 0.000 2.217 59 K HA -0.092 4.227 4.320 -0.002 0.000 0.202 59 K C 0.549 176.962 176.600 -0.311 0.000 1.051 59 K CA 1.229 57.081 56.287 -0.725 0.000 0.952 59 K CB -0.119 31.623 32.500 -1.263 0.000 0.736 59 K HN 0.469 nan 8.250 nan 0.000 0.453 60 Y N 1.653 121.872 120.300 -0.136 0.000 2.519 60 Y HA 0.040 4.588 4.550 -0.003 0.000 0.287 60 Y C 1.669 177.536 175.900 -0.054 0.000 1.128 60 Y CA 0.384 58.439 58.100 -0.074 0.000 1.282 60 Y CB 0.031 38.361 38.460 -0.217 0.000 1.027 60 Y HN 0.087 nan 8.280 nan 0.000 0.551 61 D N -0.135 120.276 120.400 0.018 0.000 2.183 61 D HA -0.017 4.622 4.640 -0.002 0.000 0.205 61 D C 2.248 178.593 176.300 0.075 0.000 0.962 61 D CA 1.027 54.983 54.000 -0.073 0.000 0.849 61 D CB -0.066 40.456 40.800 -0.462 0.000 0.978 61 D HN 0.285 nan 8.370 nan 0.000 0.488 62 A N 1.315 124.203 122.820 0.113 0.000 1.902 62 A HA -0.093 4.225 4.320 -0.002 0.000 0.217 62 A C 2.335 180.056 177.584 0.228 0.000 1.181 62 A CA 2.148 54.327 52.037 0.235 0.000 0.623 62 A CB -0.738 18.361 19.000 0.165 0.000 0.818 62 A HN 0.216 nan 8.150 nan 0.000 0.443 63 A N -0.431 122.511 122.820 0.203 0.000 1.958 63 A HA -0.021 4.297 4.320 -0.002 0.000 0.221 63 A C 2.352 179.958 177.584 0.037 0.000 1.178 63 A CA 2.085 54.263 52.037 0.234 0.000 0.642 63 A CB -1.434 17.765 19.000 0.331 0.000 0.816 63 A HN 0.882 nan 8.150 nan 0.000 0.453 64 G N -2.579 106.169 108.800 -0.087 0.000 2.509 64 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.218 64 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.218 64 G C 1.040 175.736 174.900 -0.339 0.000 1.124 64 G CA 0.883 45.825 45.100 -0.263 0.000 0.776 64 G HN 0.606 nan 8.290 nan 0.000 0.547 65 Y N 0.917 121.220 120.300 0.004 0.000 2.461 65 Y HA 0.155 4.703 4.550 -0.002 0.000 0.277 65 Y C 2.434 178.333 175.900 -0.003 0.000 1.182 65 Y CA 0.254 58.342 58.100 -0.019 0.000 1.276 65 Y CB 0.398 38.816 38.460 -0.071 0.000 1.087 65 Y HN 0.253 nan 8.280 nan 0.000 0.519 66 S N -1.880 113.891 115.700 0.119 0.000 2.556 66 S HA 0.136 4.605 4.470 -0.002 0.000 0.216 66 S C 0.289 174.953 174.600 0.106 0.000 0.970 66 S CA -0.292 57.997 58.200 0.148 0.000 0.912 66 S CB -0.615 62.743 63.200 0.262 0.000 0.790 66 S HN -0.049 nan 8.310 nan 0.000 0.504 67 V N 3.463 123.403 119.914 0.043 0.000 2.530 67 V HA 0.208 4.326 4.120 -0.002 0.000 0.282 67 V C 0.385 176.511 176.094 0.054 0.000 1.048 67 V CA -0.817 61.500 62.300 0.027 0.000 0.997 67 V CB 0.587 32.396 31.823 -0.023 0.000 0.987 67 V HN 0.424 nan 8.190 nan 0.000 0.477 68 D N 4.210 124.648 120.400 0.064 0.000 3.061 68 D HA -0.179 4.460 4.640 -0.002 0.000 0.226 68 D C 1.404 177.740 176.300 0.061 0.000 1.168 68 D CA 0.826 54.870 54.000 0.073 0.000 0.822 68 D CB 0.150 40.986 40.800 0.060 0.000 1.152 68 D HN 0.808 nan 8.370 nan 0.000 0.555 69 N N 3.116 121.858 118.700 0.070 0.000 2.334 69 N HA -0.229 4.510 4.740 -0.002 0.000 0.187 69 N C 0.887 176.425 175.510 0.046 0.000 1.016 69 N CA 1.121 54.205 53.050 0.055 0.000 0.879 69 N CB 0.128 38.649 38.487 0.057 0.000 0.965 69 N HN 0.369 nan 8.380 nan 0.000 0.438 70 E N -0.625 119.603 120.200 0.048 0.000 2.474 70 E HA 0.113 4.462 4.350 -0.002 0.000 0.195 70 E C -0.381 176.240 176.600 0.035 0.000 1.039 70 E CA 0.095 56.519 56.400 0.040 0.000 0.881 70 E CB 0.143 29.868 29.700 0.042 0.000 0.970 70 E HN 0.455 nan 8.360 nan 0.000 0.486 71 N N 0.727 119.448 118.700 0.035 0.000 2.687 71 N HA 0.095 4.834 4.740 -0.002 0.000 0.275 71 N C -2.183 173.342 175.510 0.025 0.000 1.789 71 N CA -0.854 52.214 53.050 0.030 0.000 0.806 71 N CB 1.534 40.039 38.487 0.031 0.000 1.256 71 N HN -0.014 nan 8.380 nan 0.000 0.500 72 P HA -0.099 nan 4.420 nan 0.000 0.220 72 P C 1.433 178.739 177.300 0.009 0.000 1.148 72 P CA 0.700 63.808 63.100 0.013 0.000 0.803 72 P CB 0.847 32.554 31.700 0.011 0.000 0.782 73 L N 0.091 121.324 121.223 0.016 0.000 2.022 73 L HA -0.054 4.285 4.340 -0.002 0.000 0.204 73 L C 2.590 179.473 176.870 0.022 0.000 1.076 73 L CA 2.310 57.162 54.840 0.021 0.000 0.749 73 L CB -1.022 41.051 42.059 0.024 0.000 0.903 73 L HN 0.114 nan 8.230 nan 0.000 0.439 74 S N -1.008 114.704 115.700 0.020 0.000 2.512 74 S HA 0.155 4.624 4.470 -0.002 0.000 0.216 74 S C 1.169 175.776 174.600 0.011 0.000 1.006 74 S CA 0.033 58.241 58.200 0.013 0.000 0.915 74 S CB -0.243 62.967 63.200 0.016 0.000 0.824 74 S HN 0.274 nan 8.310 nan 0.000 0.497 75 G N 2.060 110.869 108.800 0.015 0.000 2.855 75 G HA2 0.199 4.158 3.960 -0.002 0.000 0.248 75 G HA3 0.199 4.158 3.960 -0.002 0.000 0.248 75 G C -0.315 174.593 174.900 0.013 0.000 1.243 75 G CA -0.374 44.737 45.100 0.019 0.000 0.881 75 G HN 0.284 nan 8.290 nan 0.000 0.598 76 K N 0.054 120.470 120.400 0.026 0.000 2.218 76 K HA 0.435 4.754 4.320 -0.002 0.000 0.276 76 K C 0.238 176.869 176.600 0.052 0.000 1.022 76 K CA -0.155 56.153 56.287 0.034 0.000 0.946 76 K CB 1.623 34.149 32.500 0.044 0.000 1.000 76 K HN 0.511 nan 8.250 nan 0.000 0.468 77 A N 2.155 125.013 122.820 0.063 0.000 2.290 77 A HA 0.505 4.824 4.320 -0.002 0.000 0.310 77 A C 0.935 178.678 177.584 0.265 0.000 1.202 77 A CA -0.186 51.929 52.037 0.129 0.000 0.837 77 A CB 1.063 20.057 19.000 -0.010 0.000 1.139 77 A HN 0.818 nan 8.150 nan 0.000 0.509 78 G N 1.626 110.571 108.800 0.242 0.000 2.658 78 G HA2 0.474 4.432 3.960 -0.002 0.000 0.217 78 G HA3 0.474 4.432 3.960 -0.002 0.000 0.217 78 G C 0.672 175.591 174.900 0.031 0.000 1.319 78 G CA 0.747 45.941 45.100 0.156 0.000 0.885 78 G HN 1.718 nan 8.290 nan 0.000 0.553 79 G N -2.415 106.374 108.800 -0.019 0.000 2.430 79 G HA2 0.465 4.423 3.960 -0.002 0.000 0.300 79 G HA3 0.465 4.423 3.960 -0.002 0.000 0.300 79 G C -2.207 172.590 174.900 -0.173 0.000 1.330 79 G CA -0.108 44.767 45.100 -0.374 0.000 0.813 79 G HN 0.698 nan 8.290 nan 0.000 0.487 80 V N 0.361 120.109 119.914 -0.277 0.000 2.588 80 V HA 0.729 4.848 4.120 -0.002 0.000 0.304 80 V C 0.108 176.202 176.094 0.001 0.000 1.042 80 V CA -0.631 61.634 62.300 -0.059 0.000 0.877 80 V CB 1.324 33.100 31.823 -0.077 0.000 0.996 80 V HN 1.287 nan 8.190 nan 0.000 0.425 81 V N 1.775 121.766 119.914 0.129 0.000 2.864 81 V HA 0.712 4.831 4.120 -0.002 0.000 0.314 81 V C -0.553 175.630 176.094 0.149 0.000 1.073 81 V CA -1.137 61.231 62.300 0.112 0.000 0.956 81 V CB 1.850 33.732 31.823 0.098 0.000 1.023 81 V HN 0.834 nan 8.190 nan 0.000 0.435 82 K N 2.606 123.038 120.400 0.052 0.000 2.213 82 K HA 0.703 5.021 4.320 -0.002 0.000 0.270 82 K C -0.739 175.771 176.600 -0.149 0.000 1.002 82 K CA -0.619 55.605 56.287 -0.107 0.000 0.868 82 K CB 1.642 34.060 32.500 -0.137 0.000 1.093 82 K HN 1.025 nan 8.250 nan 0.000 0.454 83 V N 1.087 120.871 119.914 -0.216 0.000 2.384 83 V HA 0.523 4.641 4.120 -0.002 0.000 0.287 83 V C -0.657 175.218 176.094 -0.365 0.000 1.020 83 V CA -0.533 61.621 62.300 -0.242 0.000 0.850 83 V CB 1.338 33.062 31.823 -0.166 0.000 0.987 83 V HN 0.700 nan 8.190 nan 0.000 0.436 84 T N 5.161 119.529 114.554 -0.311 0.000 2.807 84 T HA 0.590 4.938 4.350 -0.002 0.000 0.279 84 T C -1.036 173.556 174.700 -0.180 0.000 0.993 84 T CA -0.095 61.844 62.100 -0.269 0.000 0.970 84 T CB 1.089 69.857 68.868 -0.168 0.000 0.950 84 T HN 0.595 nan 8.240 nan 0.000 0.441 85 Y N 4.709 124.943 120.300 -0.109 0.000 2.367 85 Y HA 0.326 4.875 4.550 -0.002 0.000 0.342 85 Y C -1.809 174.088 175.900 -0.005 0.000 0.979 85 Y CA -2.354 55.730 58.100 -0.026 0.000 1.161 85 Y CB 0.869 39.361 38.460 0.053 0.000 1.155 85 Y HN 0.408 nan 8.280 nan 0.000 0.503 86 P HA 0.247 nan 4.420 nan 0.000 0.272 86 P C 0.513 177.866 177.300 0.088 0.000 1.240 86 P CA 0.463 63.617 63.100 0.091 0.000 0.791 86 P CB 1.237 32.973 31.700 0.060 0.000 0.978 87 G N 0.625 109.461 108.800 0.060 0.000 2.593 87 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.237 87 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.237 87 G C -1.228 173.703 174.900 0.051 0.000 1.312 87 G CA -0.653 44.473 45.100 0.044 0.000 0.896 87 G HN 0.565 nan 8.290 nan 0.000 0.574 88 L N 1.375 122.613 121.223 0.026 0.000 2.275 88 L HA 0.642 4.981 4.340 -0.002 0.000 0.288 88 L C 0.755 177.611 176.870 -0.024 0.000 1.046 88 L CA 0.041 54.893 54.840 0.021 0.000 0.805 88 L CB 0.826 42.892 42.059 0.011 0.000 1.193 88 L HN 0.721 nan 8.230 nan 0.000 0.426 89 T N 3.005 117.545 114.554 -0.024 0.000 2.807 89 T HA 0.342 4.690 4.350 -0.002 0.000 0.279 89 T C -0.146 174.444 174.700 -0.183 0.000 0.993 89 T CA -0.704 61.311 62.100 -0.142 0.000 0.970 89 T CB 1.967 70.772 68.868 -0.105 0.000 0.950 89 T HN 0.287 nan 8.240 nan 0.000 0.441 90 K N 2.970 123.245 120.400 -0.208 0.000 2.253 90 K HA 0.459 4.778 4.320 -0.002 0.000 0.277 90 K C -0.970 175.423 176.600 -0.345 0.000 1.053 90 K CA -0.504 55.655 56.287 -0.213 0.000 0.892 90 K CB 0.386 32.828 32.500 -0.098 0.000 1.102 90 K HN 0.339 nan 8.250 nan 0.000 0.469 91 V N 6.542 126.112 119.914 -0.574 0.000 2.353 91 V HA 0.232 4.351 4.120 -0.002 0.000 0.264 91 V C -0.513 175.343 176.094 -0.396 0.000 1.049 91 V CA -0.777 61.124 62.300 -0.665 0.000 0.896 91 V CB 0.651 31.725 31.823 -1.248 0.000 1.025 91 V HN 0.641 nan 8.190 nan 0.000 0.475 92 L N 6.218 127.321 121.223 -0.199 0.000 2.255 92 L HA 0.701 5.039 4.340 -0.002 0.000 0.289 92 L C 0.544 177.374 176.870 -0.066 0.000 1.046 92 L CA 0.010 54.790 54.840 -0.099 0.000 0.816 92 L CB 0.963 43.001 42.059 -0.035 0.000 1.197 92 L HN 0.657 nan 8.230 nan 0.000 0.427 93 A N 6.609 129.399 122.820 -0.050 0.000 2.320 93 A HA 0.589 4.907 4.320 -0.002 0.000 0.287 93 A C -0.552 177.034 177.584 0.004 0.000 1.181 93 A CA -0.450 51.581 52.037 -0.010 0.000 0.831 93 A CB -0.018 18.991 19.000 0.016 0.000 1.102 93 A HN 0.733 nan 8.150 nan 0.000 0.513 94 L N 2.719 123.953 121.223 0.019 0.000 2.325 94 L HA 0.374 4.712 4.340 -0.002 0.000 0.279 94 L C 0.983 177.870 176.870 0.028 0.000 1.054 94 L CA -0.456 54.403 54.840 0.030 0.000 0.804 94 L CB 1.653 43.752 42.059 0.066 0.000 1.200 94 L HN 0.809 nan 8.230 nan 0.000 0.436 95 K N 1.406 121.822 120.400 0.028 0.000 2.374 95 K HA 0.256 4.574 4.320 -0.002 0.000 0.196 95 K C -0.338 176.278 176.600 0.027 0.000 1.023 95 K CA 0.212 56.514 56.287 0.025 0.000 1.103 95 K CB 1.009 33.523 32.500 0.023 0.000 0.848 95 K HN 0.341 nan 8.250 nan 0.000 0.528 96 V N 1.636 121.574 119.914 0.039 0.000 3.087 96 V HA 0.072 4.190 4.120 -0.002 0.000 0.306 96 V C -1.198 174.939 176.094 0.072 0.000 1.187 96 V CA -0.694 61.633 62.300 0.046 0.000 0.999 96 V CB 2.262 34.117 31.823 0.054 0.000 1.049 96 V HN 0.268 nan 8.190 nan 0.000 0.431 97 D N 2.519 122.947 120.400 0.047 0.000 2.440 97 D HA 0.037 4.675 4.640 -0.002 0.000 0.216 97 D C 0.139 176.559 176.300 0.199 0.000 1.150 97 D CA -0.142 53.872 54.000 0.024 0.000 0.832 97 D CB 0.119 40.806 40.800 -0.189 0.000 0.992 97 D HN 0.410 nan 8.370 nan 0.000 0.502 98 N N 1.032 119.855 118.700 0.204 0.000 2.406 98 N HA 0.199 4.937 4.740 -0.002 0.000 0.251 98 N C 0.932 176.604 175.510 0.271 0.000 1.069 98 N CA 0.062 53.249 53.050 0.229 0.000 0.947 98 N CB 1.606 40.166 38.487 0.122 0.000 1.111 98 N HN 0.089 nan 8.380 nan 0.000 0.497 99 A N 3.632 126.657 122.820 0.342 0.000 1.972 99 A HA -0.169 4.149 4.320 -0.002 0.000 0.219 99 A C 1.897 179.481 177.584 0.001 0.000 1.169 99 A CA 1.320 53.396 52.037 0.066 0.000 0.635 99 A CB -0.248 18.599 19.000 -0.254 0.000 0.810 99 A HN 0.754 nan 8.150 nan 0.000 0.446 100 E N -0.308 119.916 120.200 0.039 0.000 2.107 100 E HA -0.087 4.261 4.350 -0.002 0.000 0.191 100 E C 2.018 178.634 176.600 0.027 0.000 0.982 100 E CA 1.814 58.226 56.400 0.020 0.000 0.809 100 E CB -0.490 29.228 29.700 0.029 0.000 0.756 100 E HN 0.514 nan 8.360 nan 0.000 0.459 101 T N 0.661 115.243 114.554 0.047 0.000 2.746 101 T HA -0.104 4.244 4.350 -0.002 0.000 0.267 101 T C 1.899 176.620 174.700 0.034 0.000 1.039 101 T CA 1.440 63.566 62.100 0.042 0.000 1.142 101 T CB -0.253 68.647 68.868 0.053 0.000 0.866 101 T HN 0.136 nan 8.240 nan 0.000 0.444 102 I N 0.755 121.348 120.570 0.040 0.000 2.113 102 I HA -0.198 3.971 4.170 -0.002 0.000 0.238 102 I C 2.621 178.738 176.117 0.000 0.000 1.070 102 I CA 1.451 62.762 61.300 0.018 0.000 1.332 102 I CB -0.319 37.697 38.000 0.026 0.000 1.044 102 I HN 0.158 nan 8.210 nan 0.000 0.402 103 K N 0.643 121.036 120.400 -0.011 0.000 2.074 103 K HA -0.266 4.053 4.320 -0.002 0.000 0.209 103 K C 2.176 178.790 176.600 0.024 0.000 1.048 103 K CA 1.588 57.877 56.287 0.004 0.000 0.926 103 K CB -0.204 32.283 32.500 -0.021 0.000 0.713 103 K HN 0.244 nan 8.250 nan 0.000 0.444 104 K N 1.175 121.587 120.400 0.019 0.000 1.973 104 K HA -0.168 4.150 4.320 -0.002 0.000 0.212 104 K C 1.930 178.548 176.600 0.030 0.000 1.047 104 K CA 1.481 57.782 56.287 0.024 0.000 0.937 104 K CB 0.074 32.587 32.500 0.022 0.000 0.721 104 K HN -0.002 nan 8.250 nan 0.000 0.440 105 E N 0.757 120.972 120.200 0.025 0.000 2.219 105 E HA -0.188 4.160 4.350 -0.002 0.000 0.198 105 E C 1.824 178.445 176.600 0.035 0.000 0.998 105 E CA 0.993 57.409 56.400 0.026 0.000 0.818 105 E CB -0.052 29.660 29.700 0.020 0.000 0.741 105 E HN 0.442 nan 8.360 nan 0.000 0.477 106 L N -0.252 120.990 121.223 0.031 0.000 2.611 106 L HA 0.149 4.488 4.340 -0.002 0.000 0.229 106 L C 1.252 178.202 176.870 0.133 0.000 1.137 106 L CA 0.294 55.171 54.840 0.062 0.000 0.901 106 L CB -0.252 41.765 42.059 -0.071 0.000 1.098 106 L HN 0.171 nan 8.230 nan 0.000 0.456 107 G N 0.853 109.703 108.800 0.084 0.000 2.187 107 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.261 107 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.261 107 G C 0.455 175.407 174.900 0.085 0.000 1.000 107 G CA 0.238 45.382 45.100 0.074 0.000 0.718 107 G HN 0.300 nan 8.290 nan 0.000 0.519 108 L N 0.145 121.431 121.223 0.104 0.000 2.468 108 L HA 0.387 4.725 4.340 -0.002 0.000 0.253 108 L C 1.537 178.446 176.870 0.065 0.000 1.237 108 L CA 0.219 55.129 54.840 0.117 0.000 0.823 108 L CB 0.319 42.463 42.059 0.142 0.000 1.124 108 L HN 0.240 nan 8.230 nan 0.000 0.504 109 S N 0.254 115.988 115.700 0.057 0.000 2.498 109 S HA 0.105 4.573 4.470 -0.002 0.000 0.281 109 S C 0.746 175.354 174.600 0.014 0.000 1.265 109 S CA -0.693 57.525 58.200 0.030 0.000 1.071 109 S CB 0.224 63.439 63.200 0.025 0.000 0.894 109 S HN 0.428 nan 8.310 nan 0.000 0.491 110 L N 5.627 126.856 121.223 0.010 0.000 2.622 110 L HA 0.079 4.417 4.340 -0.002 0.000 0.233 110 L C 2.010 178.875 176.870 -0.008 0.000 1.156 110 L CA 1.193 56.034 54.840 0.001 0.000 0.866 110 L CB -0.790 41.273 42.059 0.006 0.000 0.980 110 L HN 0.745 nan 8.230 nan 0.000 0.448 111 T N -2.802 111.748 114.554 -0.008 0.000 3.111 111 T HA 0.023 4.372 4.350 -0.002 0.000 0.236 111 T C 0.725 175.411 174.700 -0.023 0.000 0.984 111 T CA -0.310 61.783 62.100 -0.012 0.000 1.195 111 T CB 0.071 68.937 68.868 -0.004 0.000 0.929 111 T HN 0.227 nan 8.240 nan 0.000 0.431 112 E N 3.364 123.550 120.200 -0.023 0.000 2.437 112 E HA 0.067 4.415 4.350 -0.002 0.000 0.263 112 E C -2.721 173.837 176.600 -0.069 0.000 1.030 112 E CA -1.628 54.751 56.400 -0.035 0.000 0.934 112 E CB 0.398 30.083 29.700 -0.025 0.000 0.943 112 E HN 0.035 nan 8.360 nan 0.000 0.444 113 P HA -0.097 nan 4.420 nan 0.000 0.264 113 P C 0.268 177.447 177.300 -0.201 0.000 1.193 113 P CA -0.076 62.943 63.100 -0.136 0.000 0.763 113 P CB 0.537 32.181 31.700 -0.094 0.000 0.810 114 L N 4.544 125.581 121.223 -0.310 0.000 1.997 114 L HA -0.251 4.087 4.340 -0.002 0.000 0.216 114 L C 1.832 178.465 176.870 -0.395 0.000 1.074 114 L CA 2.348 56.958 54.840 -0.382 0.000 0.763 114 L CB -0.897 40.806 42.059 -0.594 0.000 0.890 114 L HN 0.351 nan 8.230 nan 0.000 0.434 115 M N -0.719 118.649 119.600 -0.387 0.000 2.159 115 M HA -0.183 4.295 4.480 -0.002 0.000 0.263 115 M C 2.224 178.395 176.300 -0.216 0.000 1.063 115 M CA 1.493 56.622 55.300 -0.285 0.000 1.110 115 M CB -1.182 31.314 32.600 -0.173 0.000 1.374 115 M HN 0.428 nan 8.290 nan 0.000 0.411 116 E N -0.206 119.900 120.200 -0.156 0.000 2.077 116 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 116 E C 2.006 178.524 176.600 -0.137 0.000 0.989 116 E CA 1.041 57.383 56.400 -0.095 0.000 0.800 116 E CB -0.110 29.558 29.700 -0.053 0.000 0.746 116 E HN 0.637 nan 8.360 nan 0.000 0.452 117 Q N 0.198 119.883 119.800 -0.192 0.000 2.224 117 Q HA -0.085 4.253 4.340 -0.002 0.000 0.203 117 Q C 2.256 177.985 176.000 -0.451 0.000 0.970 117 Q CA 0.740 56.425 55.803 -0.196 0.000 0.865 117 Q CB 0.128 28.792 28.738 -0.123 0.000 0.922 117 Q HN 0.132 nan 8.270 nan 0.000 0.445 118 V N 0.356 119.852 119.914 -0.696 0.000 2.720 118 V HA -0.148 3.970 4.120 -0.002 0.000 0.256 118 V C 1.822 177.647 176.094 -0.448 0.000 1.082 118 V CA 1.817 63.500 62.300 -1.029 0.000 1.101 118 V CB -0.457 30.942 31.823 -0.707 0.000 0.693 118 V HN 0.460 nan 8.190 nan 0.000 0.479 119 G N 0.124 108.787 108.800 -0.228 0.000 3.371 119 G HA2 0.119 4.078 3.960 -0.002 0.000 0.248 119 G HA3 0.119 4.078 3.960 -0.002 0.000 0.248 119 G C 0.623 175.513 174.900 -0.016 0.000 1.161 119 G CA 0.578 45.631 45.100 -0.079 0.000 0.796 119 G HN 0.554 nan 8.290 nan 0.000 0.539 120 T N -2.153 112.405 114.554 0.007 0.000 2.913 120 T HA 0.380 4.729 4.350 -0.002 0.000 0.287 120 T C 1.137 175.899 174.700 0.103 0.000 1.008 120 T CA -0.332 61.804 62.100 0.061 0.000 1.067 120 T CB 1.929 70.846 68.868 0.081 0.000 0.996 120 T HN 0.065 nan 8.240 nan 0.000 0.513 121 E N 0.884 121.126 120.200 0.070 0.000 2.031 121 E HA -0.149 4.199 4.350 -0.002 0.000 0.193 121 E C 1.959 178.598 176.600 0.067 0.000 0.994 121 E CA 1.443 57.877 56.400 0.056 0.000 0.800 121 E CB -0.394 29.324 29.700 0.029 0.000 0.752 121 E HN 0.889 nan 8.360 nan 0.000 0.447 122 E N 0.064 120.305 120.200 0.069 0.000 2.049 122 E HA -0.256 4.093 4.350 -0.002 0.000 0.198 122 E C 1.901 178.539 176.600 0.063 0.000 1.007 122 E CA 1.296 57.723 56.400 0.045 0.000 0.809 122 E CB -0.267 29.465 29.700 0.053 0.000 0.749 122 E HN 0.316 nan 8.360 nan 0.000 0.450 123 F N 1.186 121.157 119.950 0.035 0.000 2.171 123 F HA -0.127 4.398 4.527 -0.002 0.000 0.300 123 F C 2.116 177.989 175.800 0.121 0.000 1.090 123 F CA 1.395 59.476 58.000 0.135 0.000 1.293 123 F CB -0.077 39.013 39.000 0.149 0.000 1.013 123 F HN 0.027 nan 8.300 nan 0.000 0.486 124 I N -0.219 120.537 120.570 0.309 0.000 2.546 124 I HA -0.231 3.938 4.170 -0.002 0.000 0.255 124 I C 2.427 178.558 176.117 0.023 0.000 1.163 124 I CA 1.001 62.409 61.300 0.179 0.000 1.457 124 I CB -0.479 37.591 38.000 0.117 0.000 1.092 124 I HN 0.115 nan 8.210 nan 0.000 0.434 125 K N 1.375 121.760 120.400 -0.025 0.000 2.007 125 K HA -0.120 4.198 4.320 -0.002 0.000 0.206 125 K C 2.327 178.811 176.600 -0.195 0.000 1.047 125 K CA 1.097 57.332 56.287 -0.086 0.000 0.937 125 K CB 0.070 32.525 32.500 -0.076 0.000 0.718 125 K HN 0.167 nan 8.250 nan 0.000 0.438 126 R N -0.508 119.785 120.500 -0.344 0.000 2.070 126 R HA -0.111 4.227 4.340 -0.002 0.000 0.233 126 R C 1.722 177.533 176.300 -0.815 0.000 1.137 126 R CA 1.838 57.517 56.100 -0.701 0.000 0.945 126 R CB -0.230 29.381 30.300 -1.147 0.000 0.845 126 R HN 0.222 nan 8.270 nan 0.000 0.430 127 F N -1.352 118.414 119.950 -0.307 0.000 2.653 127 F HA 0.339 4.865 4.527 -0.002 0.000 0.304 127 F C 1.790 177.510 175.800 -0.133 0.000 1.092 127 F CA -0.213 57.637 58.000 -0.250 0.000 1.279 127 F CB 0.494 39.265 39.000 -0.382 0.000 1.044 127 F HN 0.046 nan 8.300 nan 0.000 0.564 128 G N -0.991 107.820 108.800 0.018 0.000 2.683 128 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.213 128 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.213 128 G C 0.246 175.136 174.900 -0.015 0.000 1.142 128 G CA 0.072 45.182 45.100 0.017 0.000 0.793 128 G HN 0.231 nan 8.290 nan 0.000 0.534 129 D N -0.732 119.648 120.400 -0.033 0.000 2.708 129 D HA -0.164 4.474 4.640 -0.002 0.000 0.236 129 D C 1.615 177.902 176.300 -0.023 0.000 1.146 129 D CA 1.725 55.707 54.000 -0.030 0.000 0.662 129 D CB -1.472 39.320 40.800 -0.012 0.000 1.059 129 D HN 0.928 nan 8.370 nan 0.000 0.428 130 G N -1.598 107.185 108.800 -0.028 0.000 2.225 130 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.254 130 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.254 130 G C 0.582 175.470 174.900 -0.019 0.000 0.988 130 G CA 0.663 45.750 45.100 -0.022 0.000 0.625 130 G HN 1.279 nan 8.290 nan 0.000 0.527 131 A N 0.361 123.166 122.820 -0.025 0.000 2.366 131 A HA 0.725 5.043 4.320 -0.002 0.000 0.249 131 A C 1.652 179.210 177.584 -0.043 0.000 1.084 131 A CA 1.189 53.205 52.037 -0.036 0.000 0.794 131 A CB 0.444 19.409 19.000 -0.057 0.000 1.034 131 A HN 0.896 nan 8.150 nan 0.000 0.491 132 S N 0.389 116.055 115.700 -0.056 0.000 2.423 132 S HA -0.040 4.428 4.470 -0.002 0.000 0.231 132 S C 1.009 175.559 174.600 -0.083 0.000 1.014 132 S CA 1.498 59.663 58.200 -0.058 0.000 0.965 132 S CB -0.309 62.860 63.200 -0.051 0.000 0.785 132 S HN 0.856 nan 8.310 nan 0.000 0.495 133 R N -0.776 119.640 120.500 -0.141 0.000 2.762 133 R HA 0.624 4.963 4.340 -0.002 0.000 0.271 133 R C -2.136 174.076 176.300 -0.146 0.000 1.038 133 R CA -0.677 55.335 56.100 -0.147 0.000 0.906 133 R CB 0.810 30.959 30.300 -0.252 0.000 1.259 133 R HN -0.028 nan 8.270 nan 0.000 0.457 134 V N 0.730 120.588 119.914 -0.093 0.000 2.656 134 V HA 0.526 4.645 4.120 -0.002 0.000 0.307 134 V C -0.702 175.334 176.094 -0.097 0.000 1.051 134 V CA -0.850 61.417 62.300 -0.055 0.000 0.893 134 V CB 2.021 33.938 31.823 0.157 0.000 0.999 134 V HN 0.519 nan 8.190 nan 0.000 0.426 135 V N 5.385 125.218 119.914 -0.134 0.000 2.540 135 V HA 0.469 4.587 4.120 -0.002 0.000 0.302 135 V C -0.113 175.952 176.094 -0.047 0.000 1.035 135 V CA -0.586 61.670 62.300 -0.074 0.000 0.873 135 V CB 1.918 33.694 31.823 -0.079 0.000 0.992 135 V HN 0.651 nan 8.190 nan 0.000 0.428 136 L N 3.324 124.551 121.223 0.006 0.000 2.397 136 L HA 0.442 4.781 4.340 -0.002 0.000 0.271 136 L C 0.513 177.435 176.870 0.087 0.000 1.148 136 L CA 0.382 55.245 54.840 0.039 0.000 0.825 136 L CB 1.359 43.464 42.059 0.076 0.000 1.117 136 L HN 0.669 nan 8.230 nan 0.000 0.456 137 S N 3.629 119.359 115.700 0.050 0.000 2.482 137 S HA 0.798 5.266 4.470 -0.002 0.000 0.303 137 S C -0.798 173.803 174.600 0.001 0.000 1.091 137 S CA -0.551 57.665 58.200 0.027 0.000 1.057 137 S CB 0.895 64.103 63.200 0.014 0.000 1.031 137 S HN 0.468 nan 8.310 nan 0.000 0.485 138 L N 4.041 125.245 121.223 -0.033 0.000 2.424 138 L HA 0.530 4.868 4.340 -0.002 0.000 0.258 138 L C -2.550 174.309 176.870 -0.017 0.000 0.995 138 L CA -2.493 52.333 54.840 -0.024 0.000 0.821 138 L CB 2.758 44.787 42.059 -0.049 0.000 1.383 138 L HN 0.470 nan 8.230 nan 0.000 0.410 139 P HA 0.002 nan 4.420 nan 0.000 0.265 139 P C 0.125 177.459 177.300 0.056 0.000 1.193 139 P CA 0.043 63.163 63.100 0.034 0.000 0.765 139 P CB 0.401 32.115 31.700 0.023 0.000 0.823 140 F N 3.819 123.742 119.950 -0.044 0.000 2.102 140 F HA 0.049 4.575 4.527 -0.002 0.000 0.298 140 F C 0.794 176.584 175.800 -0.017 0.000 1.105 140 F CA 1.973 59.956 58.000 -0.028 0.000 1.239 140 F CB -0.064 38.932 39.000 -0.007 0.000 0.991 140 F HN 0.426 nan 8.300 nan 0.000 0.474 141 A N -0.783 122.037 122.820 -0.000 0.000 2.544 141 A HA 0.300 4.619 4.320 -0.002 0.000 0.291 141 A C -1.024 176.563 177.584 0.005 0.000 1.055 141 A CA -0.772 51.203 52.037 -0.103 0.000 0.651 141 A CB 0.197 19.078 19.000 -0.197 0.000 1.296 141 A HN 0.040 nan 8.150 nan 0.000 0.431 142 E N 0.201 120.392 120.200 -0.016 0.000 2.324 142 E HA 0.403 4.751 4.350 -0.002 0.000 0.271 142 E C 1.066 177.686 176.600 0.034 0.000 1.028 142 E CA 1.330 57.741 56.400 0.018 0.000 0.890 142 E CB 0.549 30.254 29.700 0.009 0.000 1.004 142 E HN 2.056 nan 8.360 nan 0.000 0.431 143 G N 3.197 112.029 108.800 0.054 0.000 2.176 143 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.232 143 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.232 143 G C 0.139 175.056 174.900 0.029 0.000 0.986 143 G CA 0.326 45.447 45.100 0.036 0.000 0.643 143 G HN 0.598 nan 8.290 nan 0.000 0.522 144 S N -0.497 115.247 115.700 0.073 0.000 2.526 144 S HA 0.692 5.161 4.470 -0.002 0.000 0.293 144 S C 1.128 175.782 174.600 0.089 0.000 1.092 144 S CA 0.694 58.957 58.200 0.105 0.000 0.980 144 S CB 1.672 65.030 63.200 0.263 0.000 1.048 144 S HN 1.214 nan 8.310 nan 0.000 0.483 145 S N 2.079 117.812 115.700 0.055 0.000 2.556 145 S HA 0.264 4.732 4.470 -0.002 0.000 0.216 145 S C 0.534 175.165 174.600 0.052 0.000 0.970 145 S CA -0.384 57.845 58.200 0.049 0.000 0.912 145 S CB -0.005 63.210 63.200 0.025 0.000 0.790 145 S HN 0.448 nan 8.310 nan 0.000 0.504 146 S N 1.924 117.653 115.700 0.049 0.000 2.614 146 S HA 0.567 5.035 4.470 -0.002 0.000 0.265 146 S C 0.180 174.819 174.600 0.066 0.000 1.303 146 S CA -0.297 57.896 58.200 -0.012 0.000 1.000 146 S CB 1.357 64.404 63.200 -0.255 0.000 0.935 146 S HN 0.681 nan 8.310 nan 0.000 0.551 147 V N -0.459 119.442 119.914 -0.023 0.000 2.919 147 V HA 0.734 4.853 4.120 -0.002 0.000 0.316 147 V C -0.619 175.396 176.094 -0.131 0.000 1.077 147 V CA -0.899 61.354 62.300 -0.077 0.000 0.977 147 V CB 1.780 33.470 31.823 -0.222 0.000 1.039 147 V HN 0.907 nan 8.190 nan 0.000 0.441 148 E N 1.584 121.730 120.200 -0.090 0.000 2.176 148 E HA 0.499 4.848 4.350 -0.002 0.000 0.267 148 E C -1.938 174.557 176.600 -0.174 0.000 0.893 148 E CA -0.710 55.689 56.400 -0.002 0.000 0.761 148 E CB 1.603 31.402 29.700 0.165 0.000 1.133 148 E HN 0.757 nan 8.360 nan 0.000 0.409 149 Y N 3.244 123.607 120.300 0.105 0.000 2.342 149 Y HA 0.426 4.975 4.550 -0.003 0.000 0.334 149 Y C -0.127 175.684 175.900 -0.148 0.000 1.067 149 Y CA -0.822 57.300 58.100 0.036 0.000 1.128 149 Y CB 1.213 39.763 38.460 0.150 0.000 1.200 149 Y HN 0.424 nan 8.280 nan 0.000 0.464 150 I N 3.670 124.226 120.570 -0.023 0.000 2.420 150 I HA 0.297 4.466 4.170 -0.002 0.000 0.282 150 I C -0.976 175.030 176.117 -0.186 0.000 1.019 150 I CA -0.481 60.618 61.300 -0.336 0.000 1.130 150 I CB 0.747 38.586 38.000 -0.267 0.000 1.262 150 I HN 0.537 nan 8.210 nan 0.000 0.454 151 N N 4.615 123.184 118.700 -0.218 0.000 2.499 151 N HA 0.182 4.921 4.740 -0.002 0.000 0.281 151 N C -0.162 175.235 175.510 -0.187 0.000 1.098 151 N CA -0.709 52.306 53.050 -0.058 0.000 0.979 151 N CB 0.672 39.231 38.487 0.120 0.000 1.121 151 N HN 0.534 nan 8.380 nan 0.000 0.466 152 N N 1.619 120.269 118.700 -0.083 0.000 2.497 152 N HA -0.027 4.711 4.740 -0.002 0.000 0.271 152 N C 0.376 175.884 175.510 -0.004 0.000 1.142 152 N CA -0.106 52.895 53.050 -0.081 0.000 0.965 152 N CB 0.496 38.953 38.487 -0.050 0.000 1.077 152 N HN 0.657 nan 8.380 nan 0.000 0.462 153 W N 2.423 123.752 121.300 0.049 0.000 2.305 153 W HA -0.246 4.413 4.660 -0.003 0.000 0.308 153 W C 2.238 178.764 176.519 0.011 0.000 1.226 153 W CA 1.015 58.382 57.345 0.038 0.000 1.253 153 W CB 0.066 29.546 29.460 0.034 0.000 1.146 153 W HN 0.699 nan 8.180 nan 0.000 0.507 154 E N 0.080 120.421 120.200 0.235 0.000 2.028 154 E HA -0.226 4.123 4.350 -0.002 0.000 0.191 154 E C 2.100 178.772 176.600 0.119 0.000 0.988 154 E CA 1.613 58.097 56.400 0.141 0.000 0.799 154 E CB -0.513 29.242 29.700 0.092 0.000 0.755 154 E HN 0.109 nan 8.360 nan 0.000 0.447 155 Q N 0.037 119.908 119.800 0.118 0.000 2.170 155 Q HA -0.061 4.278 4.340 -0.002 0.000 0.203 155 Q C 2.147 178.307 176.000 0.266 0.000 0.976 155 Q CA 1.388 57.281 55.803 0.150 0.000 0.858 155 Q CB -0.564 28.232 28.738 0.097 0.000 0.907 155 Q HN 0.423 nan 8.270 nan 0.000 0.433 156 A N 1.328 124.261 122.820 0.188 0.000 2.125 156 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 156 A C 1.931 179.483 177.584 -0.053 0.000 1.156 156 A CA 1.107 53.158 52.037 0.023 0.000 0.671 156 A CB -0.307 18.643 19.000 -0.084 0.000 0.794 156 A HN 0.263 nan 8.150 nan 0.000 0.459 157 K N -0.352 120.071 120.400 0.037 0.000 2.362 157 K HA 0.014 4.333 4.320 -0.002 0.000 0.200 157 K C 1.779 178.374 176.600 -0.009 0.000 1.046 157 K CA 0.830 57.118 56.287 0.001 0.000 0.952 157 K CB -0.165 32.353 32.500 0.030 0.000 0.753 157 K HN 0.457 nan 8.250 nan 0.000 0.466 158 A N 0.886 123.732 122.820 0.044 0.000 2.218 158 A HA 0.103 4.421 4.320 -0.002 0.000 0.209 158 A C 0.696 178.276 177.584 -0.007 0.000 1.168 158 A CA -0.040 52.035 52.037 0.064 0.000 0.804 158 A CB -0.132 18.969 19.000 0.169 0.000 0.834 158 A HN 0.107 nan 8.150 nan 0.000 0.482 159 L N 1.182 122.307 121.223 -0.163 0.000 2.490 159 L HA 0.123 4.462 4.340 -0.002 0.000 0.274 159 L C 0.888 177.639 176.870 -0.199 0.000 1.201 159 L CA -0.149 54.502 54.840 -0.316 0.000 0.869 159 L CB 0.948 42.706 42.059 -0.502 0.000 1.123 159 L HN 0.295 nan 8.230 nan 0.000 0.484 160 S N 3.386 118.981 115.700 -0.176 0.000 2.457 160 S HA 0.537 5.005 4.470 -0.002 0.000 0.289 160 S C -0.589 173.926 174.600 -0.142 0.000 1.163 160 S CA -0.789 57.338 58.200 -0.123 0.000 1.078 160 S CB 1.151 64.298 63.200 -0.088 0.000 0.987 160 S HN 0.295 nan 8.310 nan 0.000 0.482 161 V N 5.033 124.878 119.914 -0.115 0.000 2.370 161 V HA 0.534 4.652 4.120 -0.002 0.000 0.283 161 V C -0.311 175.744 176.094 -0.064 0.000 1.023 161 V CA -0.629 61.612 62.300 -0.098 0.000 0.857 161 V CB 1.051 32.817 31.823 -0.094 0.000 0.985 161 V HN 0.958 nan 8.190 nan 0.000 0.443 162 E N 3.142 123.309 120.200 -0.054 0.000 2.299 162 E HA 0.637 4.986 4.350 -0.002 0.000 0.265 162 E C -1.100 175.490 176.600 -0.017 0.000 0.911 162 E CA -0.985 55.394 56.400 -0.035 0.000 0.789 162 E CB 2.559 32.236 29.700 -0.037 0.000 1.246 162 E HN 0.503 nan 8.360 nan 0.000 0.427 163 L N 1.964 123.175 121.223 -0.019 0.000 2.326 163 L HA 0.203 4.541 4.340 -0.002 0.000 0.278 163 L C 0.690 177.545 176.870 -0.024 0.000 1.092 163 L CA 0.405 55.229 54.840 -0.028 0.000 0.810 163 L CB 0.724 42.754 42.059 -0.049 0.000 1.153 163 L HN 0.555 nan 8.230 nan 0.000 0.439 164 E N 4.159 124.337 120.200 -0.036 0.000 2.094 164 E HA 0.293 4.641 4.350 -0.002 0.000 0.193 164 E C -0.184 176.323 176.600 -0.155 0.000 0.950 164 E CA 0.697 57.076 56.400 -0.034 0.000 0.842 164 E CB 0.505 30.216 29.700 0.018 0.000 0.816 164 E HN 0.641 nan 8.360 nan 0.000 0.465 165 I N 0.122 120.501 120.570 -0.319 0.000 2.882 165 I HA 0.244 4.413 4.170 -0.002 0.000 0.298 165 I C -1.866 173.869 176.117 -0.636 0.000 1.462 165 I CA -0.598 60.413 61.300 -0.481 0.000 1.000 165 I CB 2.231 39.800 38.000 -0.718 0.000 1.340 165 I HN -0.177 nan 8.210 nan 0.000 0.462 166 N N 5.535 123.931 118.700 -0.507 0.000 2.524 166 N HA 0.296 5.035 4.740 -0.002 0.000 0.261 166 N C -0.045 175.247 175.510 -0.363 0.000 0.998 166 N CA -0.370 52.427 53.050 -0.422 0.000 0.915 166 N CB 0.890 39.262 38.487 -0.193 0.000 1.187 166 N HN 0.506 nan 8.380 nan 0.000 0.507 167 F N 1.637 121.531 119.950 -0.094 0.000 2.234 167 F HA 0.016 4.542 4.527 -0.003 0.000 0.299 167 F C 2.119 177.896 175.800 -0.037 0.000 1.087 167 F CA 0.707 58.661 58.000 -0.076 0.000 1.340 167 F CB -0.049 38.901 39.000 -0.084 0.000 1.031 167 F HN 0.506 nan 8.300 nan 0.000 0.500 168 E N -0.352 119.908 120.200 0.100 0.000 2.106 168 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 168 E C 2.105 178.725 176.600 0.033 0.000 0.984 168 E CA 1.623 58.061 56.400 0.064 0.000 0.806 168 E CB -0.337 29.387 29.700 0.041 0.000 0.750 168 E HN 0.282 nan 8.360 nan 0.000 0.458 169 T N 0.833 115.388 114.554 0.002 0.000 2.881 169 T HA -0.080 4.268 4.350 -0.002 0.000 0.270 169 T C 1.566 176.276 174.700 0.016 0.000 1.068 169 T CA 0.613 62.711 62.100 -0.004 0.000 1.131 169 T CB 0.013 68.863 68.868 -0.030 0.000 0.871 169 T HN -0.014 nan 8.240 nan 0.000 0.479 170 R N 0.734 121.256 120.500 0.037 0.000 2.285 170 R HA 0.075 4.414 4.340 -0.002 0.000 0.213 170 R C 1.893 178.228 176.300 0.057 0.000 1.068 170 R CA 0.447 56.583 56.100 0.060 0.000 1.004 170 R CB -1.273 29.090 30.300 0.105 0.000 0.873 170 R HN 0.507 nan 8.270 nan 0.000 0.467 171 G N 1.880 110.710 108.800 0.049 0.000 2.321 171 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.287 171 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.287 171 G C -0.155 174.772 174.900 0.045 0.000 1.018 171 G CA 0.882 46.006 45.100 0.041 0.000 0.855 171 G HN 0.334 nan 8.290 nan 0.000 0.507 172 K N -0.871 119.564 120.400 0.058 0.000 2.132 172 K HA 0.603 4.921 4.320 -0.002 0.000 0.241 172 K C 0.905 177.530 176.600 0.042 0.000 1.000 172 K CA -1.016 55.306 56.287 0.058 0.000 0.911 172 K CB 0.914 33.462 32.500 0.081 0.000 1.093 172 K HN 0.195 nan 8.250 nan 0.000 0.460 173 R N 0.052 120.574 120.500 0.037 0.000 2.637 173 R HA 0.217 4.555 4.340 -0.002 0.000 0.269 173 R C 0.928 177.225 176.300 -0.004 0.000 1.089 173 R CA 0.859 56.968 56.100 0.015 0.000 1.177 173 R CB 0.064 30.370 30.300 0.010 0.000 1.091 173 R HN 0.864 nan 8.270 nan 0.000 0.540 174 G N 0.988 109.776 108.800 -0.020 0.000 2.661 174 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.327 174 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.327 174 G C 0.014 174.897 174.900 -0.028 0.000 1.320 174 G CA 0.645 45.723 45.100 -0.037 0.000 0.997 174 G HN 0.648 nan 8.290 nan 0.000 0.543 175 Q N 0.492 120.273 119.800 -0.032 0.000 2.201 175 Q HA 0.222 4.560 4.340 -0.002 0.000 0.236 175 Q C 1.122 177.118 176.000 -0.006 0.000 0.857 175 Q CA 0.065 55.849 55.803 -0.032 0.000 1.025 175 Q CB 0.452 29.198 28.738 0.014 0.000 1.124 175 Q HN 0.549 nan 8.270 nan 0.000 0.473 176 D N 1.614 122.005 120.400 -0.016 0.000 2.116 176 D HA -0.199 4.440 4.640 -0.002 0.000 0.193 176 D C 1.831 178.173 176.300 0.070 0.000 0.998 176 D CA 1.586 55.602 54.000 0.027 0.000 0.836 176 D CB 0.052 40.895 40.800 0.071 0.000 0.951 176 D HN 0.378 nan 8.370 nan 0.000 0.449 177 A N 0.408 123.251 122.820 0.038 0.000 1.933 177 A HA -0.164 4.154 4.320 -0.002 0.000 0.218 177 A C 2.159 179.682 177.584 -0.101 0.000 1.175 177 A CA 1.621 53.707 52.037 0.083 0.000 0.628 177 A CB -0.590 18.520 19.000 0.184 0.000 0.814 177 A HN 0.264 nan 8.150 nan 0.000 0.444 178 M N -1.984 117.298 119.600 -0.530 0.000 2.099 178 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 178 M C 1.986 178.014 176.300 -0.454 0.000 1.067 178 M CA 1.788 56.453 55.300 -1.059 0.000 1.124 178 M CB -0.216 31.684 32.600 -1.167 0.000 1.353 178 M HN 0.445 nan 8.290 nan 0.000 0.410 179 Y N 1.048 121.251 120.300 -0.160 0.000 2.293 179 Y HA -0.149 4.399 4.550 -0.003 0.000 0.291 179 Y C 2.253 178.193 175.900 0.067 0.000 1.137 179 Y CA 1.574 59.647 58.100 -0.044 0.000 1.202 179 Y CB -0.478 37.929 38.460 -0.088 0.000 0.990 179 Y HN 0.386 nan 8.280 nan 0.000 0.537 180 E N -1.556 118.796 120.200 0.253 0.000 2.208 180 E HA -0.217 4.131 4.350 -0.002 0.000 0.193 180 E C 1.587 178.332 176.600 0.242 0.000 0.988 180 E CA 0.962 57.512 56.400 0.250 0.000 0.828 180 E CB -0.309 29.542 29.700 0.252 0.000 0.763 180 E HN 0.558 nan 8.360 nan 0.000 0.478 181 Y N 1.131 121.514 120.300 0.138 0.000 2.184 181 Y HA -0.104 4.444 4.550 -0.003 0.000 0.290 181 Y C 2.112 178.182 175.900 0.283 0.000 1.129 181 Y CA 1.405 59.645 58.100 0.234 0.000 1.144 181 Y CB -0.098 38.550 38.460 0.314 0.000 0.995 181 Y HN -0.114 nan 8.280 nan 0.000 0.513 182 M N -0.011 119.692 119.600 0.172 0.000 2.159 182 M HA -0.179 4.299 4.480 -0.002 0.000 0.263 182 M C 2.357 178.499 176.300 -0.263 0.000 1.063 182 M CA 1.675 56.964 55.300 -0.018 0.000 1.110 182 M CB -0.465 32.165 32.600 0.051 0.000 1.374 182 M HN 0.420 nan 8.290 nan 0.000 0.411 183 A N -0.250 122.529 122.820 -0.069 0.000 2.070 183 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 183 A C 1.990 179.467 177.584 -0.178 0.000 1.159 183 A CA 1.143 53.136 52.037 -0.075 0.000 0.656 183 A CB -0.447 18.584 19.000 0.052 0.000 0.800 183 A HN 0.441 nan 8.150 nan 0.000 0.453 184 Q N -0.426 119.236 119.800 -0.229 0.000 2.364 184 Q HA -0.054 4.285 4.340 -0.002 0.000 0.207 184 Q C 2.259 178.001 176.000 -0.430 0.000 0.970 184 Q CA 1.129 56.802 55.803 -0.217 0.000 0.888 184 Q CB -0.780 27.925 28.738 -0.054 0.000 0.951 184 Q HN 0.698 nan 8.270 nan 0.000 0.469 185 A N 0.849 123.165 122.820 -0.840 0.000 1.892 185 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 185 A C 1.972 179.344 177.584 -0.353 0.000 1.188 185 A CA 1.665 53.211 52.037 -0.819 0.000 0.631 185 A CB -0.713 17.780 19.000 -0.844 0.000 0.822 185 A HN 0.581 nan 8.150 nan 0.000 0.447 186 c N -2.863 115.583 118.600 -0.256 0.000 2.336 186 c HA 0.708 5.276 4.570 -0.002 0.000 0.332 186 c C 1.033 175.054 174.090 -0.115 0.000 1.375 186 c CA -1.060 55.177 56.329 -0.155 0.000 1.785 186 c CB -2.073 40.362 42.510 -0.124 0.000 2.407 186 c HN 1.923 nan 8.230 nan 0.000 0.562 201 c N 1.494 120.047 118.600 -0.078 0.000 2.752 201 c HA 0.651 5.219 4.570 -0.002 0.000 0.360 201 c C -1.678 172.358 174.090 -0.090 0.000 1.081 201 c CA -0.424 55.858 56.329 -0.078 0.000 1.272 201 c CB -0.391 42.073 42.510 -0.077 0.000 1.754 201 c HN 0.722 nan 8.230 nan 0.000 0.483 202 I N 5.557 126.071 120.570 -0.094 0.000 2.287 202 I HA 0.319 4.487 4.170 -0.002 0.000 0.290 202 I C 0.356 176.429 176.117 -0.074 0.000 1.069 202 I CA 0.494 61.711 61.300 -0.138 0.000 1.237 202 I CB 0.306 38.166 38.000 -0.233 0.000 1.418 202 I HN 0.631 nan 8.210 nan 0.000 0.481 203 N N 6.987 125.642 118.700 -0.075 0.000 2.851 203 N HA 0.312 5.051 4.740 -0.002 0.000 0.248 203 N C -1.199 174.273 175.510 -0.063 0.000 1.221 203 N CA -0.620 52.411 53.050 -0.032 0.000 0.847 203 N CB 0.672 39.139 38.487 -0.034 0.000 1.150 203 N HN 0.291 nan 8.380 nan 0.000 0.507 204 L N 1.480 122.657 121.223 -0.077 0.000 2.343 204 L HA 0.332 4.671 4.340 -0.002 0.000 0.275 204 L C 0.240 176.974 176.870 -0.228 0.000 1.056 204 L CA -0.324 54.370 54.840 -0.244 0.000 0.804 204 L CB 1.306 43.072 42.059 -0.489 0.000 1.203 204 L HN 0.387 nan 8.230 nan 0.000 0.440 205 D N 1.315 121.557 120.400 -0.262 0.000 2.428 205 D HA 0.043 4.682 4.640 -0.002 0.000 0.221 205 D C 0.457 176.626 176.300 -0.218 0.000 1.123 205 D CA -0.203 53.719 54.000 -0.131 0.000 0.869 205 D CB 0.387 41.136 40.800 -0.085 0.000 1.032 205 D HN 0.392 nan 8.370 nan 0.000 0.506 206 W N 2.192 123.490 121.300 -0.003 0.000 2.465 206 W HA -0.068 4.592 4.660 -0.001 0.000 0.268 206 W C 1.833 178.334 176.519 -0.030 0.000 1.242 206 W CA -0.064 57.266 57.345 -0.024 0.000 1.248 206 W CB 0.286 29.736 29.460 -0.016 0.000 1.118 206 W HN 0.382 nan 8.180 nan 0.000 0.587 207 D N -0.227 120.270 120.400 0.161 0.000 2.097 207 D HA -0.150 4.488 4.640 -0.002 0.000 0.197 207 D C 2.285 178.605 176.300 0.033 0.000 0.984 207 D CA 1.392 55.447 54.000 0.091 0.000 0.826 207 D CB -0.517 40.323 40.800 0.067 0.000 0.973 207 D HN -0.024 nan 8.370 nan 0.000 0.460 208 V N 1.272 121.178 119.914 -0.013 0.000 2.343 208 V HA -0.210 3.908 4.120 -0.002 0.000 0.247 208 V C 2.531 178.577 176.094 -0.081 0.000 1.051 208 V CA 1.097 63.364 62.300 -0.053 0.000 1.036 208 V CB -0.274 31.498 31.823 -0.084 0.000 0.654 208 V HN 0.186 nan 8.190 nan 0.000 0.451 209 I N -0.647 119.841 120.570 -0.136 0.000 2.252 209 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 209 I C 2.726 178.814 176.117 -0.048 0.000 1.102 209 I CA 1.487 62.682 61.300 -0.175 0.000 1.385 209 I CB -0.396 37.349 38.000 -0.425 0.000 1.064 209 I HN 0.207 nan 8.210 nan 0.000 0.414 210 R N 0.626 121.151 120.500 0.041 0.000 2.081 210 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 210 R C 1.893 178.203 176.300 0.017 0.000 1.131 210 R CA 1.605 57.739 56.100 0.057 0.000 0.960 210 R CB -0.281 30.070 30.300 0.086 0.000 0.856 210 R HN 0.361 nan 8.270 nan 0.000 0.436 211 D N 0.393 120.796 120.400 0.006 0.000 2.117 211 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 211 D C 1.640 177.930 176.300 -0.016 0.000 0.982 211 D CA 1.170 55.168 54.000 -0.002 0.000 0.828 211 D CB -0.050 40.748 40.800 -0.003 0.000 0.967 211 D HN 0.152 nan 8.370 nan 0.000 0.464 212 K N 0.138 120.517 120.400 -0.034 0.000 2.097 212 K HA -0.060 4.258 4.320 -0.002 0.000 0.206 212 K C 2.109 178.684 176.600 -0.042 0.000 1.049 212 K CA 1.067 57.327 56.287 -0.045 0.000 0.933 212 K CB -0.063 32.396 32.500 -0.069 0.000 0.717 212 K HN 0.050 nan 8.250 nan 0.000 0.442 213 T N 1.441 115.973 114.554 -0.036 0.000 2.684 213 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 213 T C 1.675 176.371 174.700 -0.007 0.000 1.036 213 T CA 1.167 63.252 62.100 -0.024 0.000 1.148 213 T CB -0.004 68.853 68.868 -0.018 0.000 0.863 213 T HN 0.099 nan 8.240 nan 0.000 0.436 214 K N 1.100 121.502 120.400 0.003 0.000 2.026 214 K HA -0.036 4.283 4.320 -0.002 0.000 0.208 214 K C 2.558 179.160 176.600 0.003 0.000 1.048 214 K CA 1.366 57.663 56.287 0.016 0.000 0.929 214 K CB -1.285 31.228 32.500 0.023 0.000 0.713 214 K HN 0.347 nan 8.250 nan 0.000 0.439 215 T N 1.938 116.487 114.554 -0.008 0.000 2.684 215 T HA -0.148 4.200 4.350 -0.002 0.000 0.267 215 T C 1.949 176.626 174.700 -0.039 0.000 1.036 215 T CA 1.657 63.747 62.100 -0.016 0.000 1.148 215 T CB -0.089 68.767 68.868 -0.019 0.000 0.863 215 T HN 0.294 nan 8.240 nan 0.000 0.436 216 K N 0.461 120.827 120.400 -0.057 0.000 2.057 216 K HA 0.065 4.383 4.320 -0.002 0.000 0.206 216 K C 2.279 178.805 176.600 -0.122 0.000 1.050 216 K CA 1.049 57.271 56.287 -0.108 0.000 0.935 216 K CB -0.319 32.120 32.500 -0.101 0.000 0.715 216 K HN 0.314 nan 8.250 nan 0.000 0.439 217 I N 1.313 121.850 120.570 -0.055 0.000 2.163 217 I HA -0.316 3.852 4.170 -0.002 0.000 0.243 217 I C 2.694 178.795 176.117 -0.027 0.000 1.085 217 I CA 1.396 62.681 61.300 -0.025 0.000 1.347 217 I CB -0.310 37.704 38.000 0.024 0.000 1.044 217 I HN 0.318 nan 8.210 nan 0.000 0.408 218 E N 1.139 121.329 120.200 -0.017 0.000 2.038 218 E HA -0.242 4.106 4.350 -0.002 0.000 0.195 218 E C 2.202 178.793 176.600 -0.016 0.000 1.000 218 E CA 2.158 58.558 56.400 0.000 0.000 0.803 218 E CB -0.005 29.701 29.700 0.009 0.000 0.750 218 E HN 0.386 nan 8.360 nan 0.000 0.448 219 S N 0.677 116.340 115.700 -0.061 0.000 2.399 219 S HA -0.132 4.337 4.470 -0.002 0.000 0.231 219 S C 1.976 176.475 174.600 -0.169 0.000 1.022 219 S CA 1.078 59.232 58.200 -0.076 0.000 0.983 219 S CB -0.224 62.914 63.200 -0.104 0.000 0.803 219 S HN 0.260 nan 8.310 nan 0.000 0.480 220 L N 1.021 122.073 121.223 -0.286 0.000 2.044 220 L HA -0.058 4.281 4.340 -0.002 0.000 0.205 220 L C 2.460 179.342 176.870 0.019 0.000 1.075 220 L CA 1.173 55.858 54.840 -0.259 0.000 0.747 220 L CB -0.424 41.492 42.059 -0.238 0.000 0.903 220 L HN 0.193 nan 8.230 nan 0.000 0.435 221 K N 0.007 120.434 120.400 0.045 0.000 2.063 221 K HA -0.122 4.196 4.320 -0.002 0.000 0.208 221 K C 0.510 177.178 176.600 0.113 0.000 1.048 221 K CA 0.933 57.279 56.287 0.097 0.000 0.928 221 K CB -0.047 32.496 32.500 0.072 0.000 0.713 221 K HN 0.193 nan 8.250 nan 0.000 0.442 222 E N 1.473 121.736 120.200 0.106 0.000 2.028 222 E HA 0.058 4.406 4.350 -0.002 0.000 0.275 222 E C -1.092 175.631 176.600 0.206 0.000 1.171 222 E CA 0.082 56.552 56.400 0.118 0.000 1.186 222 E CB 0.114 29.866 29.700 0.088 0.000 1.256 222 E HN 0.205 nan 8.360 nan 0.000 0.474 223 H N -0.978 118.133 119.070 0.068 0.000 3.017 223 H HA 0.292 4.846 4.556 -0.004 0.000 0.340 223 H C 1.168 176.526 175.328 0.049 0.000 1.014 223 H CA -0.053 56.045 56.048 0.083 0.000 1.341 223 H CB 1.124 30.979 29.762 0.154 0.000 1.739 223 H HN 0.291 nan 8.280 nan 0.000 0.506 224 G N 4.612 113.184 108.800 -0.381 0.000 2.839 224 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.221 224 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.221 224 G C -0.892 173.859 174.900 -0.249 0.000 1.271 224 G CA 1.177 46.095 45.100 -0.303 0.000 0.789 224 G HN 0.596 nan 8.290 nan 0.000 0.659 225 P HA -0.056 nan 4.420 nan 0.000 0.216 225 P C 1.988 179.257 177.300 -0.052 0.000 1.150 225 P CA 1.040 64.055 63.100 -0.142 0.000 0.843 225 P CB -0.089 31.541 31.700 -0.116 0.000 0.787 226 I N -0.665 119.912 120.570 0.011 0.000 2.163 226 I HA -0.231 3.938 4.170 -0.002 0.000 0.240 226 I C 2.170 178.348 176.117 0.101 0.000 1.081 226 I CA 1.534 62.841 61.300 0.012 0.000 1.353 226 I CB -0.570 37.475 38.000 0.076 0.000 1.054 226 I HN -0.073 nan 8.210 nan 0.000 0.407 227 K N 0.902 121.360 120.400 0.095 0.000 2.103 227 K HA -0.176 4.143 4.320 -0.002 0.000 0.207 227 K C 1.776 178.434 176.600 0.097 0.000 1.048 227 K CA 1.777 58.128 56.287 0.108 0.000 0.930 227 K CB -0.424 32.115 32.500 0.066 0.000 0.716 227 K HN 0.411 nan 8.250 nan 0.000 0.444 228 N N 0.814 119.545 118.700 0.051 0.000 2.120 228 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 228 N C 1.778 177.349 175.510 0.102 0.000 1.024 228 N CA 0.974 54.054 53.050 0.050 0.000 0.852 228 N CB -0.011 38.482 38.487 0.009 0.000 1.003 228 N HN 0.001 nan 8.380 nan 0.000 0.424 229 K N 1.115 121.589 120.400 0.123 0.000 2.097 229 K HA 0.022 4.341 4.320 -0.002 0.000 0.206 229 K C 1.761 178.601 176.600 0.400 0.000 1.049 229 K CA 1.170 57.583 56.287 0.210 0.000 0.933 229 K CB -0.002 32.563 32.500 0.110 0.000 0.717 229 K HN 0.167 nan 8.250 nan 0.000 0.442 230 M N -0.498 119.331 119.600 0.382 0.000 2.175 230 M HA -0.135 4.344 4.480 -0.002 0.000 0.264 230 M C 2.122 178.540 176.300 0.195 0.000 1.063 230 M CA 1.394 56.917 55.300 0.373 0.000 1.119 230 M CB -0.283 32.494 32.600 0.295 0.000 1.377 230 M HN 0.022 nan 8.290 nan 0.000 0.415 231 S N 0.794 116.579 115.700 0.142 0.000 2.372 231 S HA -0.195 4.274 4.470 -0.002 0.000 0.227 231 S C 1.500 176.130 174.600 0.051 0.000 1.044 231 S CA 1.620 59.865 58.200 0.075 0.000 1.050 231 S CB -0.451 62.787 63.200 0.063 0.000 0.901 231 S HN 0.537 nan 8.310 nan 0.000 0.447 232 E N 1.024 121.283 120.200 0.099 0.000 2.516 232 E HA 0.087 4.436 4.350 -0.002 0.000 0.199 232 E C 0.447 177.015 176.600 -0.053 0.000 1.069 232 E CA -0.176 56.269 56.400 0.074 0.000 0.876 232 E CB 0.072 29.868 29.700 0.160 0.000 0.843 232 E HN 0.176 nan 8.360 nan 0.000 0.530 233 S N 1.414 117.002 115.700 -0.187 0.000 2.533 233 S HA 0.047 4.515 4.470 -0.002 0.000 0.282 233 S C -1.659 172.719 174.600 -0.369 0.000 1.304 233 S CA -1.476 56.329 58.200 -0.658 0.000 1.063 233 S CB 0.760 63.636 63.200 -0.541 0.000 0.881 233 S HN -0.118 nan 8.310 nan 0.000 0.493 234 P HA -0.049 nan 4.420 nan 0.000 0.221 234 P C 0.473 177.675 177.300 -0.163 0.000 1.145 234 P CA 0.727 63.707 63.100 -0.200 0.000 0.795 234 P CB -0.168 31.426 31.700 -0.176 0.000 0.775 235 N N -1.132 117.446 118.700 -0.204 0.000 2.696 235 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 235 N C -0.427 175.023 175.510 -0.100 0.000 1.090 235 N CA 1.362 54.327 53.050 -0.141 0.000 0.716 235 N CB -1.053 37.371 38.487 -0.106 0.000 1.020 235 N HN 0.393 nan 8.380 nan 0.000 0.548 236 K N -3.770 116.570 120.400 -0.100 0.000 2.579 236 K HA 0.428 4.747 4.320 -0.002 0.000 0.284 236 K C -0.965 175.593 176.600 -0.070 0.000 0.990 236 K CA -0.898 55.345 56.287 -0.073 0.000 0.880 236 K CB 0.492 32.956 32.500 -0.060 0.000 1.488 236 K HN -0.149 nan 8.250 nan 0.000 0.425 237 T N 1.493 116.014 114.554 -0.055 0.000 2.778 237 T HA 0.108 4.457 4.350 -0.002 0.000 0.282 237 T C -0.139 174.535 174.700 -0.044 0.000 0.983 237 T CA -0.221 61.850 62.100 -0.048 0.000 1.193 237 T CB 0.184 69.028 68.868 -0.040 0.000 0.938 237 T HN 0.383 nan 8.240 nan 0.000 0.523 238 V N 3.378 123.267 119.914 -0.042 0.000 3.181 238 V HA 0.703 4.821 4.120 -0.002 0.000 0.314 238 V C 0.311 176.394 176.094 -0.020 0.000 1.173 238 V CA -0.815 61.466 62.300 -0.032 0.000 1.052 238 V CB 2.381 34.181 31.823 -0.038 0.000 1.123 238 V HN 1.029 nan 8.190 nan 0.000 0.454 239 S N 0.575 116.269 115.700 -0.010 0.000 2.600 239 S HA 0.162 4.631 4.470 -0.002 0.000 0.265 239 S C 0.994 175.595 174.600 0.001 0.000 1.325 239 S CA 0.650 58.847 58.200 -0.005 0.000 1.002 239 S CB 0.776 63.977 63.200 0.000 0.000 0.921 239 S HN 0.889 nan 8.310 nan 0.000 0.554 240 E N 0.314 120.514 120.200 0.000 0.000 2.077 240 E HA -0.219 4.129 4.350 -0.002 0.000 0.193 240 E C 1.700 178.311 176.600 0.018 0.000 0.989 240 E CA 1.278 57.681 56.400 0.005 0.000 0.800 240 E CB -0.182 29.518 29.700 -0.000 0.000 0.746 240 E HN 0.772 nan 8.360 nan 0.000 0.452 241 E N 0.733 120.945 120.200 0.019 0.000 2.153 241 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 241 E C 1.788 178.412 176.600 0.040 0.000 0.988 241 E CA 0.948 57.364 56.400 0.027 0.000 0.811 241 E CB 0.019 29.731 29.700 0.021 0.000 0.746 241 E HN 0.010 nan 8.360 nan 0.000 0.466 242 K N -0.170 120.254 120.400 0.039 0.000 2.116 242 K HA 0.101 4.420 4.320 -0.002 0.000 0.203 242 K C 1.857 178.509 176.600 0.088 0.000 1.052 242 K CA 0.942 57.262 56.287 0.055 0.000 0.952 242 K CB -0.267 32.254 32.500 0.035 0.000 0.729 242 K HN 0.143 nan 8.250 nan 0.000 0.446 243 A N 1.909 124.770 122.820 0.068 0.000 1.865 243 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 243 A C 2.085 179.743 177.584 0.123 0.000 1.191 243 A CA 1.951 54.043 52.037 0.091 0.000 0.623 243 A CB -0.431 18.594 19.000 0.041 0.000 0.826 243 A HN 0.346 nan 8.150 nan 0.000 0.444 244 K N -0.881 119.568 120.400 0.083 0.000 2.103 244 K HA -0.169 4.149 4.320 -0.002 0.000 0.207 244 K C 2.370 179.020 176.600 0.084 0.000 1.048 244 K CA 1.323 57.657 56.287 0.077 0.000 0.930 244 K CB -0.178 32.356 32.500 0.057 0.000 0.716 244 K HN 0.442 nan 8.250 nan 0.000 0.444 245 Q N 0.055 119.910 119.800 0.092 0.000 2.050 245 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 245 Q C 2.071 178.140 176.000 0.115 0.000 0.980 245 Q CA 1.628 57.487 55.803 0.092 0.000 0.840 245 Q CB -0.332 28.461 28.738 0.091 0.000 0.898 245 Q HN 0.403 nan 8.270 nan 0.000 0.424 246 Y N 1.082 121.418 120.300 0.059 0.000 2.145 246 Y HA -0.183 4.365 4.550 -0.003 0.000 0.286 246 Y C 2.109 178.086 175.900 0.128 0.000 1.145 246 Y CA 1.357 59.505 58.100 0.079 0.000 1.148 246 Y CB -0.490 37.998 38.460 0.046 0.000 0.981 246 Y HN 0.026 nan 8.280 nan 0.000 0.507 247 L N 0.095 121.312 121.223 -0.010 0.000 2.127 247 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 247 L C 2.281 179.183 176.870 0.053 0.000 1.089 247 L CA 1.790 56.620 54.840 -0.018 0.000 0.757 247 L CB -0.541 41.568 42.059 0.083 0.000 0.899 247 L HN 0.325 nan 8.230 nan 0.000 0.434 248 E N -0.140 120.085 120.200 0.042 0.000 2.208 248 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 248 E C 1.964 178.600 176.600 0.059 0.000 0.988 248 E CA 0.868 57.299 56.400 0.052 0.000 0.828 248 E CB 0.092 29.809 29.700 0.028 0.000 0.763 248 E HN 0.586 nan 8.360 nan 0.000 0.478 249 E N 0.208 120.407 120.200 -0.001 0.000 2.112 249 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 249 E C 1.731 178.299 176.600 -0.054 0.000 0.979 249 E CA 0.452 56.840 56.400 -0.021 0.000 0.814 249 E CB -0.130 29.551 29.700 -0.033 0.000 0.762 249 E HN 0.157 nan 8.360 nan 0.000 0.460 250 F N 2.020 121.799 119.950 -0.285 0.000 2.095 250 F HA -0.267 4.259 4.527 -0.002 0.000 0.298 250 F C 2.509 178.249 175.800 -0.101 0.000 1.104 250 F CA 1.857 59.699 58.000 -0.264 0.000 1.232 250 F CB -0.154 38.586 39.000 -0.433 0.000 0.987 250 F HN 0.120 nan 8.300 nan 0.000 0.475 251 H N 0.656 119.741 119.070 0.025 0.000 2.319 251 H HA -0.231 4.325 4.556 -0.001 0.000 0.299 251 H C 2.234 177.480 175.328 -0.138 0.000 1.092 251 H CA 2.202 58.226 56.048 -0.039 0.000 1.302 251 H CB -0.694 29.074 29.762 0.009 0.000 1.373 251 H HN 0.527 nan 8.280 nan 0.000 0.497 252 Q N 0.101 119.950 119.800 0.081 0.000 2.061 252 Q HA -0.129 4.209 4.340 -0.002 0.000 0.204 252 Q C 2.014 177.945 176.000 -0.114 0.000 0.984 252 Q CA 2.409 58.227 55.803 0.025 0.000 0.846 252 Q CB -0.037 28.733 28.738 0.053 0.000 0.902 252 Q HN 0.458 nan 8.270 nan 0.000 0.421 253 T N 0.922 115.377 114.554 -0.166 0.000 2.708 253 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 253 T C 1.878 176.434 174.700 -0.240 0.000 1.037 253 T CA 1.390 63.375 62.100 -0.191 0.000 1.146 253 T CB -0.425 68.297 68.868 -0.243 0.000 0.865 253 T HN 0.494 nan 8.240 nan 0.000 0.435 254 A N 0.942 123.522 122.820 -0.401 0.000 1.972 254 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 254 A C 2.118 179.540 177.584 -0.271 0.000 1.169 254 A CA 0.985 52.796 52.037 -0.376 0.000 0.635 254 A CB -0.678 18.032 19.000 -0.483 0.000 0.810 254 A HN 0.369 nan 8.150 nan 0.000 0.446 255 L N -0.046 120.990 121.223 -0.312 0.000 2.465 255 L HA -0.029 4.309 4.340 -0.002 0.000 0.224 255 L C 1.941 178.731 176.870 -0.134 0.000 1.145 255 L CA 1.224 55.911 54.840 -0.254 0.000 0.834 255 L CB -0.338 41.538 42.059 -0.306 0.000 0.944 255 L HN 0.382 nan 8.230 nan 0.000 0.451 256 E N -1.627 118.510 120.200 -0.105 0.000 2.285 256 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 256 E C 0.578 177.135 176.600 -0.071 0.000 0.997 256 E CA 0.047 56.407 56.400 -0.067 0.000 0.845 256 E CB -0.333 29.340 29.700 -0.045 0.000 0.782 256 E HN 0.460 nan 8.360 nan 0.000 0.491 257 H N 2.118 121.083 119.070 -0.174 0.000 3.064 257 H HA -0.031 4.524 4.556 -0.003 0.000 0.329 257 H C -1.586 173.636 175.328 -0.177 0.000 1.020 257 H CA -0.938 54.958 56.048 -0.253 0.000 1.402 257 H CB 1.251 30.790 29.762 -0.372 0.000 1.379 257 H HN -0.195 nan 8.280 nan 0.000 0.594 258 P HA -0.148 nan 4.420 nan 0.000 0.217 258 P C 1.104 178.413 177.300 0.015 0.000 1.148 258 P CA 1.229 64.261 63.100 -0.112 0.000 0.828 258 P CB 0.322 31.917 31.700 -0.176 0.000 0.783 259 E N -0.807 119.516 120.200 0.205 0.000 2.268 259 E HA -0.033 4.316 4.350 -0.002 0.000 0.195 259 E C 1.158 177.751 176.600 -0.010 0.000 0.995 259 E CA 0.835 57.290 56.400 0.090 0.000 0.836 259 E CB -0.166 29.555 29.700 0.034 0.000 0.763 259 E HN 0.387 nan 8.360 nan 0.000 0.491 260 L N 1.301 122.513 121.223 -0.017 0.000 3.062 260 L HA 0.127 4.466 4.340 -0.002 0.000 0.255 260 L C 1.799 178.626 176.870 -0.071 0.000 1.274 260 L CA -0.176 54.618 54.840 -0.076 0.000 1.047 260 L CB 0.141 42.127 42.059 -0.122 0.000 1.402 260 L HN -0.002 nan 8.230 nan 0.000 0.550 261 S N -0.787 114.883 115.700 -0.050 0.000 2.355 261 S HA -0.171 4.298 4.470 -0.002 0.000 0.222 261 S C 1.625 176.199 174.600 -0.044 0.000 1.031 261 S CA 0.882 59.054 58.200 -0.047 0.000 0.993 261 S CB -0.051 63.125 63.200 -0.040 0.000 0.859 261 S HN 0.373 nan 8.310 nan 0.000 0.453 262 E N 1.506 121.677 120.200 -0.049 0.000 2.058 262 E HA -0.045 4.303 4.350 -0.002 0.000 0.194 262 E C 1.984 178.552 176.600 -0.053 0.000 0.997 262 E CA 1.028 57.400 56.400 -0.046 0.000 0.801 262 E CB -0.578 29.088 29.700 -0.057 0.000 0.746 262 E HN 0.438 nan 8.360 nan 0.000 0.450 263 L N 1.063 122.234 121.223 -0.086 0.000 2.127 263 L HA -0.198 4.141 4.340 -0.002 0.000 0.211 263 L C 2.034 178.882 176.870 -0.037 0.000 1.089 263 L CA 1.760 56.538 54.840 -0.104 0.000 0.757 263 L CB -0.156 41.819 42.059 -0.140 0.000 0.899 263 L HN -0.015 nan 8.230 nan 0.000 0.434 264 K N -1.690 118.686 120.400 -0.040 0.000 2.097 264 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 264 K C 1.826 178.441 176.600 0.025 0.000 1.050 264 K CA 1.695 57.973 56.287 -0.014 0.000 0.938 264 K CB -0.040 32.440 32.500 -0.035 0.000 0.718 264 K HN 0.363 nan 8.250 nan 0.000 0.442 265 T N 0.562 115.127 114.554 0.017 0.000 2.770 265 T HA -0.097 4.252 4.350 -0.002 0.000 0.258 265 T C 1.794 176.535 174.700 0.067 0.000 1.039 265 T CA 1.452 63.572 62.100 0.033 0.000 1.143 265 T CB -0.114 68.764 68.868 0.018 0.000 0.866 265 T HN 0.245 nan 8.240 nan 0.000 0.428 266 V N 1.670 121.629 119.914 0.074 0.000 2.594 266 V HA -0.075 4.043 4.120 -0.002 0.000 0.253 266 V C 2.221 178.470 176.094 0.258 0.000 1.069 266 V CA 1.898 64.283 62.300 0.142 0.000 1.082 266 V CB -1.757 30.147 31.823 0.134 0.000 0.680 266 V HN 0.645 nan 8.190 nan 0.000 0.469 267 T N -3.217 111.486 114.554 0.248 0.000 3.122 267 T HA 0.360 4.708 4.350 -0.002 0.000 0.250 267 T C 1.668 176.524 174.700 0.260 0.000 1.067 267 T CA 0.531 62.862 62.100 0.386 0.000 0.966 267 T CB 0.314 69.416 68.868 0.391 0.000 1.002 267 T HN 0.542 nan 8.240 nan 0.000 0.542 268 G N 1.676 110.571 108.800 0.159 0.000 2.403 268 G HA2 -0.069 3.889 3.960 -0.002 0.000 0.216 268 G HA3 -0.069 3.889 3.960 -0.002 0.000 0.216 268 G C 1.405 176.341 174.900 0.060 0.000 1.154 268 G CA 1.218 46.376 45.100 0.097 0.000 0.784 268 G HN 0.539 nan 8.290 nan 0.000 0.538 269 T N 0.387 114.964 114.554 0.039 0.000 2.980 269 T HA 0.071 4.419 4.350 -0.002 0.000 0.239 269 T C 1.128 175.769 174.700 -0.098 0.000 1.011 269 T CA -0.262 61.826 62.100 -0.020 0.000 1.171 269 T CB -0.226 68.629 68.868 -0.022 0.000 0.873 269 T HN 0.155 nan 8.240 nan 0.000 0.431 270 N N 3.371 121.944 118.700 -0.212 0.000 2.411 270 N HA -0.004 4.734 4.740 -0.002 0.000 0.265 270 N C -1.646 173.624 175.510 -0.400 0.000 1.266 270 N CA -1.166 51.602 53.050 -0.470 0.000 0.889 270 N CB 1.366 39.206 38.487 -1.079 0.000 1.069 270 N HN 0.124 nan 8.380 nan 0.000 0.476 271 P HA -0.115 nan 4.420 nan 0.000 0.222 271 P C 1.267 178.481 177.300 -0.143 0.000 1.147 271 P CA 0.726 63.738 63.100 -0.147 0.000 0.790 271 P CB 0.350 31.991 31.700 -0.099 0.000 0.780 272 V N -0.913 118.823 119.914 -0.297 0.000 2.594 272 V HA -0.162 3.957 4.120 -0.002 0.000 0.253 272 V C 1.856 178.039 176.094 0.147 0.000 1.069 272 V CA 1.452 63.661 62.300 -0.153 0.000 1.082 272 V CB -1.419 30.261 31.823 -0.238 0.000 0.680 272 V HN -0.034 nan 8.190 nan 0.000 0.469 273 F N 0.376 120.335 119.950 0.015 0.000 2.693 273 F HA 0.578 5.104 4.527 -0.002 0.000 0.303 273 F C 1.321 177.265 175.800 0.240 0.000 1.097 273 F CA -0.960 57.113 58.000 0.122 0.000 1.330 273 F CB -1.462 37.625 39.000 0.145 0.000 1.067 273 F HN 0.050 nan 8.300 nan 0.000 0.565 274 A N 0.346 123.328 122.820 0.269 0.000 2.386 274 A HA 0.474 4.793 4.320 -0.002 0.000 0.246 274 A C 1.945 179.603 177.584 0.125 0.000 1.089 274 A CA 0.366 52.505 52.037 0.170 0.000 0.790 274 A CB -0.227 18.813 19.000 0.066 0.000 1.042 274 A HN 0.398 nan 8.150 nan 0.000 0.497 275 G N -0.349 108.353 108.800 -0.164 0.000 2.432 275 G HA2 0.045 4.003 3.960 -0.002 0.000 0.219 275 G HA3 0.045 4.003 3.960 -0.002 0.000 0.219 275 G C 1.458 176.247 174.900 -0.186 0.000 1.135 275 G CA 1.401 46.106 45.100 -0.658 0.000 0.767 275 G HN 1.237 nan 8.290 nan 0.000 0.550 276 A N 1.080 123.872 122.820 -0.046 0.000 1.972 276 A HA -0.064 4.254 4.320 -0.002 0.000 0.219 276 A C 2.255 179.882 177.584 0.071 0.000 1.169 276 A CA 1.668 53.717 52.037 0.020 0.000 0.635 276 A CB -0.290 18.723 19.000 0.023 0.000 0.810 276 A HN 0.354 nan 8.150 nan 0.000 0.446 277 N N -1.481 117.274 118.700 0.091 0.000 2.250 277 N HA -0.076 4.662 4.740 -0.002 0.000 0.181 277 N C 1.502 177.105 175.510 0.155 0.000 1.017 277 N CA 1.207 54.320 53.050 0.105 0.000 0.866 277 N CB -0.441 38.089 38.487 0.071 0.000 0.985 277 N HN 0.626 nan 8.380 nan 0.000 0.429 278 Y N 1.652 122.014 120.300 0.105 0.000 2.163 278 Y HA -0.092 4.457 4.550 -0.002 0.000 0.288 278 Y C 2.496 178.528 175.900 0.220 0.000 1.136 278 Y CA 1.434 59.657 58.100 0.205 0.000 1.147 278 Y CB -0.370 38.219 38.460 0.214 0.000 0.987 278 Y HN 0.038 nan 8.280 nan 0.000 0.509 279 A N -0.129 122.857 122.820 0.277 0.000 1.902 279 A HA -0.146 4.172 4.320 -0.002 0.000 0.217 279 A C 2.398 180.072 177.584 0.149 0.000 1.181 279 A CA 1.738 53.886 52.037 0.185 0.000 0.623 279 A CB -1.268 17.801 19.000 0.114 0.000 0.818 279 A HN 0.424 nan 8.150 nan 0.000 0.443 280 A N -0.950 121.960 122.820 0.149 0.000 1.877 280 A HA -0.203 4.115 4.320 -0.002 0.000 0.216 280 A C 2.146 179.817 177.584 0.144 0.000 1.186 280 A CA 1.468 53.579 52.037 0.122 0.000 0.620 280 A CB -1.016 18.056 19.000 0.121 0.000 0.822 280 A HN 0.879 nan 8.150 nan 0.000 0.443 281 W N 0.787 122.114 121.300 0.044 0.000 2.354 281 W HA -0.198 4.460 4.660 -0.003 0.000 0.315 281 W C 2.295 178.848 176.519 0.058 0.000 1.206 281 W CA 2.190 59.564 57.345 0.048 0.000 1.290 281 W CB -0.454 29.026 29.460 0.035 0.000 1.152 281 W HN 0.427 nan 8.180 nan 0.000 0.489 282 A N 0.963 123.822 122.820 0.064 0.000 1.892 282 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 282 A C 2.173 179.665 177.584 -0.154 0.000 1.188 282 A CA 3.208 55.204 52.037 -0.069 0.000 0.631 282 A CB -1.492 17.557 19.000 0.083 0.000 0.822 282 A HN 0.472 nan 8.150 nan 0.000 0.447 283 V N -0.931 118.935 119.914 -0.079 0.000 2.453 283 V HA -0.221 3.898 4.120 -0.002 0.000 0.247 283 V C 1.846 177.859 176.094 -0.136 0.000 1.048 283 V CA 2.525 64.775 62.300 -0.082 0.000 1.049 283 V CB -1.243 30.564 31.823 -0.026 0.000 0.672 283 V HN 0.664 nan 8.190 nan 0.000 0.457 284 N N -0.065 118.527 118.700 -0.180 0.000 2.166 284 N HA -0.147 4.592 4.740 -0.002 0.000 0.186 284 N C 1.745 177.074 175.510 -0.302 0.000 1.019 284 N CA 1.638 54.558 53.050 -0.218 0.000 0.856 284 N CB -0.077 38.270 38.487 -0.233 0.000 0.993 284 N HN 0.452 nan 8.380 nan 0.000 0.426 285 V N 1.130 120.776 119.914 -0.447 0.000 2.244 285 V HA -0.171 3.948 4.120 -0.002 0.000 0.244 285 V C 2.402 178.376 176.094 -0.200 0.000 1.042 285 V CA 1.884 63.964 62.300 -0.367 0.000 1.006 285 V CB -0.974 30.588 31.823 -0.435 0.000 0.641 285 V HN 0.425 nan 8.190 nan 0.000 0.446 286 A N -0.872 121.839 122.820 -0.182 0.000 1.986 286 A HA -0.327 3.991 4.320 -0.002 0.000 0.220 286 A C 2.136 179.636 177.584 -0.141 0.000 1.171 286 A CA 2.163 54.116 52.037 -0.139 0.000 0.640 286 A CB -0.514 18.417 19.000 -0.115 0.000 0.811 286 A HN 0.688 nan 8.150 nan 0.000 0.451 287 Q N -0.827 118.892 119.800 -0.136 0.000 2.230 287 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 287 Q C 1.811 177.742 176.000 -0.115 0.000 0.963 287 Q CA 1.560 57.295 55.803 -0.113 0.000 0.866 287 Q CB -0.154 28.526 28.738 -0.096 0.000 0.931 287 Q HN 0.781 nan 8.270 nan 0.000 0.452 288 V N -2.594 117.241 119.914 -0.132 0.000 3.621 288 V HA 0.217 4.335 4.120 -0.002 0.000 0.285 288 V C 0.482 176.488 176.094 -0.147 0.000 1.346 288 V CA -0.071 62.160 62.300 -0.116 0.000 1.104 288 V CB 0.239 32.005 31.823 -0.094 0.000 0.913 288 V HN 0.035 nan 8.190 nan 0.000 0.432 289 I N 4.297 124.735 120.570 -0.220 0.000 2.337 289 I HA 0.446 4.614 4.170 -0.002 0.000 0.285 289 I C -0.211 175.721 176.117 -0.308 0.000 1.041 289 I CA -0.345 60.744 61.300 -0.351 0.000 1.199 289 I CB 0.684 38.243 38.000 -0.735 0.000 1.370 289 I HN 0.443 nan 8.210 nan 0.000 0.470 290 D N 3.890 124.162 120.400 -0.214 0.000 2.466 290 D HA 0.233 4.872 4.640 -0.002 0.000 0.262 290 D C 0.914 177.115 176.300 -0.166 0.000 1.177 290 D CA -0.559 53.347 54.000 -0.158 0.000 1.035 290 D CB 0.688 41.428 40.800 -0.100 0.000 1.105 290 D HN 0.258 nan 8.370 nan 0.000 0.551 291 S N -0.265 115.370 115.700 -0.109 0.000 2.359 291 S HA -0.254 4.215 4.470 -0.002 0.000 0.224 291 S C 1.649 176.222 174.600 -0.046 0.000 1.035 291 S CA 1.688 59.843 58.200 -0.076 0.000 1.018 291 S CB -0.681 62.493 63.200 -0.043 0.000 0.876 291 S HN 0.807 nan 8.310 nan 0.000 0.448 292 E N 1.268 121.447 120.200 -0.035 0.000 2.110 292 E HA -0.144 4.204 4.350 -0.002 0.000 0.193 292 E C 1.780 178.377 176.600 -0.005 0.000 0.988 292 E CA 1.612 58.006 56.400 -0.011 0.000 0.804 292 E CB -0.818 28.876 29.700 -0.009 0.000 0.745 292 E HN 0.329 nan 8.360 nan 0.000 0.458 293 T N 0.946 115.480 114.554 -0.034 0.000 2.674 293 T HA -0.111 4.237 4.350 -0.002 0.000 0.265 293 T C 2.018 176.724 174.700 0.011 0.000 1.039 293 T CA 1.668 63.754 62.100 -0.023 0.000 1.150 293 T CB -0.408 68.416 68.868 -0.073 0.000 0.864 293 T HN 0.431 nan 8.240 nan 0.000 0.427 294 A N 1.270 124.052 122.820 -0.063 0.000 2.019 294 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 294 A C 1.856 179.560 177.584 0.200 0.000 1.164 294 A CA 1.298 53.362 52.037 0.045 0.000 0.644 294 A CB -0.335 18.563 19.000 -0.171 0.000 0.805 294 A HN 0.385 nan 8.150 nan 0.000 0.449 295 D N -0.205 120.262 120.400 0.112 0.000 2.370 295 D HA 0.051 4.690 4.640 -0.002 0.000 0.230 295 D C -0.386 175.973 176.300 0.099 0.000 1.143 295 D CA 0.126 54.197 54.000 0.118 0.000 0.834 295 D CB -0.092 40.756 40.800 0.080 0.000 0.944 295 D HN 0.390 nan 8.370 nan 0.000 0.504 296 N N 1.256 120.021 118.700 0.109 0.000 2.425 296 N HA 0.071 4.810 4.740 -0.002 0.000 0.289 296 N C 0.501 176.074 175.510 0.105 0.000 1.074 296 N CA -0.423 52.679 53.050 0.086 0.000 0.905 296 N CB 1.877 40.401 38.487 0.061 0.000 1.586 296 N HN -0.027 nan 8.380 nan 0.000 0.490 297 L N 2.366 123.641 121.223 0.087 0.000 2.056 297 L HA -0.090 4.248 4.340 -0.002 0.000 0.207 297 L C 1.983 178.897 176.870 0.073 0.000 1.078 297 L CA 1.525 56.415 54.840 0.084 0.000 0.749 297 L CB 0.020 42.110 42.059 0.051 0.000 0.901 297 L HN 0.652 nan 8.230 nan 0.000 0.433 298 E N 0.541 120.775 120.200 0.057 0.000 2.077 298 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 298 E C 2.125 178.758 176.600 0.054 0.000 0.989 298 E CA 1.589 58.017 56.400 0.048 0.000 0.800 298 E CB 0.055 29.778 29.700 0.039 0.000 0.746 298 E HN 0.271 nan 8.360 nan 0.000 0.452 299 K N -0.820 119.616 120.400 0.059 0.000 2.103 299 K HA -0.046 4.272 4.320 -0.002 0.000 0.204 299 K C 2.191 178.836 176.600 0.076 0.000 1.052 299 K CA 1.481 57.801 56.287 0.054 0.000 0.945 299 K CB -0.100 32.425 32.500 0.041 0.000 0.722 299 K HN 0.132 nan 8.250 nan 0.000 0.443 300 T N 0.665 115.291 114.554 0.121 0.000 2.674 300 T HA -0.119 4.230 4.350 -0.002 0.000 0.265 300 T C 1.888 176.685 174.700 0.160 0.000 1.039 300 T CA 1.828 64.044 62.100 0.194 0.000 1.150 300 T CB -0.349 68.708 68.868 0.316 0.000 0.864 300 T HN 0.259 nan 8.240 nan 0.000 0.427 301 T N 2.207 116.831 114.554 0.118 0.000 2.684 301 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 301 T C 2.354 177.102 174.700 0.080 0.000 1.036 301 T CA 1.291 63.444 62.100 0.089 0.000 1.148 301 T CB -0.617 68.282 68.868 0.053 0.000 0.863 301 T HN 0.425 nan 8.240 nan 0.000 0.436 302 A N 1.287 124.146 122.820 0.065 0.000 1.933 302 A HA 0.168 4.487 4.320 -0.002 0.000 0.218 302 A C 2.614 180.231 177.584 0.056 0.000 1.175 302 A CA 1.816 53.883 52.037 0.051 0.000 0.628 302 A CB -0.998 18.025 19.000 0.038 0.000 0.814 302 A HN 0.525 nan 8.150 nan 0.000 0.444 303 A N -0.245 122.613 122.820 0.064 0.000 1.872 303 A HA 0.043 4.361 4.320 -0.002 0.000 0.214 303 A C 2.150 179.777 177.584 0.072 0.000 1.187 303 A CA 1.365 53.433 52.037 0.052 0.000 0.614 303 A CB -0.548 18.476 19.000 0.040 0.000 0.826 303 A HN 0.449 nan 8.150 nan 0.000 0.442 304 L N 0.586 121.885 121.223 0.127 0.000 2.093 304 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 304 L C 2.906 179.900 176.870 0.207 0.000 1.085 304 L CA 1.471 56.423 54.840 0.188 0.000 0.755 304 L CB -0.619 41.618 42.059 0.297 0.000 0.904 304 L HN 0.608 nan 8.230 nan 0.000 0.435 305 S N 0.863 116.648 115.700 0.143 0.000 2.462 305 S HA -0.171 4.297 4.470 -0.002 0.000 0.243 305 S C 1.616 176.274 174.600 0.096 0.000 1.003 305 S CA 1.250 59.515 58.200 0.108 0.000 0.970 305 S CB -0.764 62.473 63.200 0.062 0.000 0.762 305 S HN 0.660 nan 8.310 nan 0.000 0.510 306 I N -1.915 118.710 120.570 0.092 0.000 3.976 306 I HA 0.443 4.611 4.170 -0.002 0.000 0.337 306 I C -0.066 176.105 176.117 0.089 0.000 1.359 306 I CA -0.579 60.763 61.300 0.071 0.000 1.098 306 I CB -0.072 37.953 38.000 0.043 0.000 1.027 306 I HN 0.095 nan 8.210 nan 0.000 0.394 307 L N 3.656 124.965 121.223 0.144 0.000 2.375 307 L HA 0.521 4.860 4.340 -0.002 0.000 0.271 307 L C -1.992 175.046 176.870 0.280 0.000 1.107 307 L CA -1.670 53.271 54.840 0.168 0.000 0.806 307 L CB 0.649 42.757 42.059 0.082 0.000 1.146 307 L HN 0.033 nan 8.230 nan 0.000 0.447 308 P HA 0.276 nan 4.420 nan 0.000 0.280 308 P C 0.361 177.854 177.300 0.321 0.000 1.272 308 P CA -0.153 63.069 63.100 0.204 0.000 0.819 308 P CB 1.543 33.316 31.700 0.122 0.000 1.122 309 G N 0.532 109.436 108.800 0.173 0.000 2.157 309 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.248 309 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.248 309 G C 0.715 175.525 174.900 -0.150 0.000 0.979 309 G CA 0.206 45.383 45.100 0.128 0.000 0.650 309 G HN 0.547 nan 8.290 nan 0.000 0.529 310 I N 0.981 121.352 120.570 -0.331 0.000 2.614 310 I HA 0.086 4.254 4.170 -0.002 0.000 0.258 310 I C 2.521 178.280 176.117 -0.596 0.000 1.189 310 I CA 1.697 62.493 61.300 -0.839 0.000 1.462 310 I CB -0.219 37.401 38.000 -0.633 0.000 1.092 310 I HN 0.235 nan 8.210 nan 0.000 0.442 311 G N -0.431 108.171 108.800 -0.329 0.000 2.448 311 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.219 311 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.219 311 G C 1.636 176.404 174.900 -0.219 0.000 1.127 311 G CA 0.843 45.802 45.100 -0.236 0.000 0.766 311 G HN 0.431 nan 8.290 nan 0.000 0.552 312 S N -0.421 115.136 115.700 -0.239 0.000 2.368 312 S HA -0.112 4.356 4.470 -0.002 0.000 0.224 312 S C 2.387 176.702 174.600 -0.476 0.000 1.029 312 S CA 1.186 59.259 58.200 -0.211 0.000 0.988 312 S CB -0.146 62.907 63.200 -0.247 0.000 0.838 312 S HN 0.309 nan 8.310 nan 0.000 0.462 313 V N 1.368 120.918 119.914 -0.607 0.000 2.649 313 V HA 0.086 4.205 4.120 -0.002 0.000 0.248 313 V C 1.674 177.658 176.094 -0.183 0.000 1.054 313 V CA 1.211 63.254 62.300 -0.428 0.000 1.073 313 V CB -0.443 31.149 31.823 -0.384 0.000 0.699 313 V HN 0.457 nan 8.190 nan 0.000 0.463 314 M N 0.647 119.932 119.600 -0.526 0.000 2.394 314 M HA 0.219 4.698 4.480 -0.002 0.000 0.264 314 M C 1.537 177.594 176.300 -0.406 0.000 1.073 314 M CA 1.224 56.109 55.300 -0.692 0.000 1.111 314 M CB -0.469 31.561 32.600 -0.950 0.000 1.401 314 M HN 0.627 nan 8.290 nan 0.000 0.448 315 G N 2.449 110.832 108.800 -0.694 0.000 2.225 315 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.264 315 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.264 315 G C -0.172 174.344 174.900 -0.639 0.000 1.060 315 G CA -0.226 43.955 45.100 -1.531 0.000 0.833 315 G HN 0.487 nan 8.290 nan 0.000 0.498 316 I N 0.522 120.953 120.570 -0.233 0.000 2.355 316 I HA 0.689 4.857 4.170 -0.002 0.000 0.288 316 I C 0.383 176.587 176.117 0.144 0.000 0.999 316 I CA -0.174 61.087 61.300 -0.065 0.000 1.163 316 I CB 1.603 39.510 38.000 -0.155 0.000 1.316 316 I HN 0.494 nan 8.210 nan 0.000 0.454 317 A N 4.114 127.079 122.820 0.242 0.000 2.605 317 A HA 0.515 4.834 4.320 -0.002 0.000 0.294 317 A C -0.637 177.060 177.584 0.189 0.000 1.062 317 A CA -0.590 51.562 52.037 0.191 0.000 0.682 317 A CB 1.140 20.215 19.000 0.124 0.000 1.278 317 A HN 0.762 nan 8.150 nan 0.000 0.410 318 D N 0.169 120.617 120.400 0.081 0.000 2.837 318 D HA -0.177 4.462 4.640 -0.002 0.000 0.230 318 D C 1.059 177.370 176.300 0.018 0.000 1.152 318 D CA 2.926 56.954 54.000 0.046 0.000 0.736 318 D CB -1.494 39.344 40.800 0.062 0.000 1.084 318 D HN 2.374 nan 8.370 nan 0.000 0.429 319 G N -1.518 107.291 108.800 0.015 0.000 2.143 319 G HA2 0.036 3.995 3.960 -0.002 0.000 0.249 319 G HA3 0.036 3.995 3.960 -0.002 0.000 0.249 319 G C 0.250 175.038 174.900 -0.186 0.000 0.981 319 G CA 0.575 45.687 45.100 0.020 0.000 0.665 319 G HN 1.385 nan 8.290 nan 0.000 0.528 320 A N -0.802 121.787 122.820 -0.385 0.000 2.449 320 A HA 0.799 5.118 4.320 -0.002 0.000 0.302 320 A C -0.297 176.793 177.584 -0.824 0.000 1.048 320 A CA -0.248 51.405 52.037 -0.640 0.000 0.708 320 A CB 2.092 20.702 19.000 -0.649 0.000 1.274 320 A HN 1.168 nan 8.150 nan 0.000 0.410 321 V N 4.397 123.874 119.914 -0.727 0.000 2.372 321 V HA 0.148 4.267 4.120 -0.002 0.000 0.261 321 V C 0.972 176.815 176.094 -0.418 0.000 1.055 321 V CA -0.098 61.899 62.300 -0.505 0.000 0.930 321 V CB -0.247 31.361 31.823 -0.358 0.000 1.031 321 V HN 1.002 nan 8.190 nan 0.000 0.479 322 H N 2.764 121.702 119.070 -0.220 0.000 2.403 322 H HA 0.041 4.596 4.556 -0.003 0.000 0.298 322 H C 0.341 175.650 175.328 -0.031 0.000 1.059 322 H CA 0.732 56.703 56.048 -0.128 0.000 1.363 322 H CB 0.346 30.066 29.762 -0.070 0.000 1.410 322 H HN 0.627 nan 8.280 nan 0.000 0.528 323 H N 2.370 121.426 119.070 -0.024 0.000 3.008 323 H HA 0.065 4.620 4.556 -0.001 0.000 0.268 323 H C 0.346 175.644 175.328 -0.051 0.000 1.323 323 H CA -0.398 55.631 56.048 -0.032 0.000 1.401 323 H CB -0.482 29.276 29.762 -0.006 0.000 1.556 323 H HN 0.496 nan 8.280 nan 0.000 0.502 324 N N 0.396 119.109 118.700 0.021 0.000 2.351 324 N HA 0.010 4.748 4.740 -0.002 0.000 0.254 324 N C -0.451 174.994 175.510 -0.109 0.000 1.241 324 N CA -0.497 52.495 53.050 -0.097 0.000 0.883 324 N CB 0.489 38.896 38.487 -0.132 0.000 1.202 324 N HN 0.332 nan 8.380 nan 0.000 0.512 325 T N -3.613 110.887 114.554 -0.091 0.000 2.893 325 T HA 0.439 4.788 4.350 -0.002 0.000 0.291 325 T C 0.537 175.138 174.700 -0.165 0.000 1.028 325 T CA -0.602 61.426 62.100 -0.120 0.000 0.995 325 T CB 2.273 71.089 68.868 -0.087 0.000 1.051 325 T HN -0.188 nan 8.240 nan 0.000 0.470 326 E N 0.620 120.699 120.200 -0.202 0.000 2.118 326 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 326 E C 1.857 178.341 176.600 -0.193 0.000 0.992 326 E CA 1.427 57.675 56.400 -0.254 0.000 0.804 326 E CB -0.093 29.469 29.700 -0.229 0.000 0.741 326 E HN 0.857 nan 8.360 nan 0.000 0.458 327 E N 0.590 120.704 120.200 -0.143 0.000 2.031 327 E HA -0.127 4.221 4.350 -0.002 0.000 0.193 327 E C 1.795 178.319 176.600 -0.127 0.000 0.994 327 E CA 1.218 57.548 56.400 -0.117 0.000 0.800 327 E CB -0.225 29.420 29.700 -0.092 0.000 0.752 327 E HN 0.298 nan 8.360 nan 0.000 0.447 328 I N -0.257 120.233 120.570 -0.133 0.000 2.439 328 I HA -0.180 3.988 4.170 -0.002 0.000 0.251 328 I C 2.107 178.107 176.117 -0.195 0.000 1.139 328 I CA 0.380 61.573 61.300 -0.180 0.000 1.438 328 I CB -0.004 37.885 38.000 -0.186 0.000 1.085 328 I HN 0.049 nan 8.210 nan 0.000 0.427 329 V N 1.022 120.857 119.914 -0.132 0.000 2.307 329 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 329 V C 2.717 178.732 176.094 -0.130 0.000 1.045 329 V CA 1.975 64.227 62.300 -0.080 0.000 1.024 329 V CB -0.934 30.792 31.823 -0.161 0.000 0.651 329 V HN 0.483 nan 8.190 nan 0.000 0.449 330 A N -0.878 121.845 122.820 -0.161 0.000 2.019 330 A HA -0.267 4.052 4.320 -0.002 0.000 0.219 330 A C 2.160 179.696 177.584 -0.080 0.000 1.164 330 A CA 1.805 53.768 52.037 -0.124 0.000 0.644 330 A CB -0.404 18.523 19.000 -0.121 0.000 0.805 330 A HN 0.662 nan 8.150 nan 0.000 0.449 331 Q N -1.202 118.544 119.800 -0.090 0.000 2.137 331 Q HA -0.072 4.266 4.340 -0.002 0.000 0.198 331 Q C 2.394 178.375 176.000 -0.031 0.000 0.960 331 Q CA 1.309 57.064 55.803 -0.080 0.000 0.847 331 Q CB -0.178 28.492 28.738 -0.112 0.000 0.915 331 Q HN 0.630 nan 8.270 nan 0.000 0.448 332 S N 0.604 116.300 115.700 -0.005 0.000 2.368 332 S HA -0.087 4.381 4.470 -0.002 0.000 0.224 332 S C 1.896 176.651 174.600 0.258 0.000 1.029 332 S CA 0.806 59.102 58.200 0.160 0.000 0.988 332 S CB -0.101 63.216 63.200 0.195 0.000 0.838 332 S HN 0.273 nan 8.310 nan 0.000 0.462 333 I N 1.386 122.046 120.570 0.150 0.000 2.252 333 I HA -0.123 4.046 4.170 -0.002 0.000 0.245 333 I C 2.731 178.960 176.117 0.187 0.000 1.102 333 I CA 1.039 62.425 61.300 0.143 0.000 1.385 333 I CB -0.492 37.472 38.000 -0.060 0.000 1.064 333 I HN 0.347 nan 8.210 nan 0.000 0.414 334 A N 0.687 123.567 122.820 0.099 0.000 1.933 334 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 334 A C 2.236 179.892 177.584 0.119 0.000 1.175 334 A CA 1.446 53.533 52.037 0.083 0.000 0.628 334 A CB -0.715 18.286 19.000 0.001 0.000 0.814 334 A HN 0.374 nan 8.150 nan 0.000 0.444 335 L N 0.809 122.102 121.223 0.117 0.000 2.056 335 L HA -0.125 4.213 4.340 -0.002 0.000 0.207 335 L C 2.735 179.760 176.870 0.258 0.000 1.078 335 L CA 2.834 57.737 54.840 0.106 0.000 0.749 335 L CB -0.647 41.391 42.059 -0.035 0.000 0.901 335 L HN 0.487 nan 8.230 nan 0.000 0.433 336 S N -2.462 113.493 115.700 0.425 0.000 2.428 336 S HA -0.146 4.322 4.470 -0.002 0.000 0.230 336 S C 2.153 176.949 174.600 0.327 0.000 1.014 336 S CA 1.038 59.549 58.200 0.519 0.000 0.957 336 S CB -0.814 62.815 63.200 0.715 0.000 0.784 336 S HN 0.508 nan 8.310 nan 0.000 0.499 337 S N 1.557 117.512 115.700 0.425 0.000 2.353 337 S HA -0.020 4.449 4.470 -0.002 0.000 0.222 337 S C 1.907 176.550 174.600 0.071 0.000 1.035 337 S CA 1.081 59.456 58.200 0.291 0.000 1.025 337 S CB -0.604 62.808 63.200 0.353 0.000 0.902 337 S HN 0.436 nan 8.310 nan 0.000 0.440 338 L N 1.080 122.381 121.223 0.131 0.000 2.042 338 L HA -0.093 4.245 4.340 -0.002 0.000 0.210 338 L C 2.537 179.418 176.870 0.018 0.000 1.076 338 L CA 1.922 56.839 54.840 0.128 0.000 0.749 338 L CB -1.294 40.934 42.059 0.281 0.000 0.893 338 L HN 0.510 nan 8.230 nan 0.000 0.432 339 M N -1.663 117.982 119.600 0.076 0.000 2.175 339 M HA -0.150 4.328 4.480 -0.002 0.000 0.264 339 M C 2.273 178.511 176.300 -0.103 0.000 1.063 339 M CA 0.991 56.280 55.300 -0.018 0.000 1.119 339 M CB -0.397 32.317 32.600 0.190 0.000 1.377 339 M HN 0.006 nan 8.290 nan 0.000 0.415 340 V N 0.687 120.506 119.914 -0.158 0.000 2.343 340 V HA -0.258 3.860 4.120 -0.002 0.000 0.247 340 V C 2.681 178.672 176.094 -0.172 0.000 1.051 340 V CA 2.035 64.173 62.300 -0.270 0.000 1.036 340 V CB -1.081 30.335 31.823 -0.678 0.000 0.654 340 V HN 0.516 nan 8.190 nan 0.000 0.451 341 A N -0.855 121.874 122.820 -0.151 0.000 1.902 341 A HA -0.241 4.077 4.320 -0.002 0.000 0.217 341 A C 2.168 179.677 177.584 -0.126 0.000 1.181 341 A CA 1.604 53.577 52.037 -0.106 0.000 0.623 341 A CB -0.403 18.549 19.000 -0.080 0.000 0.818 341 A HN 0.536 nan 8.150 nan 0.000 0.443 342 Q N -0.612 119.068 119.800 -0.200 0.000 2.123 342 Q HA -0.016 4.323 4.340 -0.002 0.000 0.199 342 Q C 2.338 178.279 176.000 -0.099 0.000 0.966 342 Q CA 1.518 57.199 55.803 -0.202 0.000 0.845 342 Q CB -0.729 27.753 28.738 -0.428 0.000 0.907 342 Q HN 0.660 nan 8.270 nan 0.000 0.439 343 A N 0.649 123.414 122.820 -0.093 0.000 2.014 343 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 343 A C 2.160 179.702 177.584 -0.070 0.000 1.163 343 A CA 0.558 52.559 52.037 -0.060 0.000 0.652 343 A CB -0.522 18.438 19.000 -0.067 0.000 0.808 343 A HN 0.275 nan 8.150 nan 0.000 0.449 344 I N 0.569 121.093 120.570 -0.078 0.000 2.127 344 I HA -0.175 3.994 4.170 -0.002 0.000 0.241 344 I C -0.372 175.702 176.117 -0.071 0.000 1.075 344 I CA 1.639 62.896 61.300 -0.072 0.000 1.334 344 I CB -0.959 37.010 38.000 -0.052 0.000 1.040 344 I HN 0.268 nan 8.210 nan 0.000 0.405 345 P HA -0.093 nan 4.420 nan 0.000 0.226 345 P C 1.716 178.970 177.300 -0.078 0.000 1.153 345 P CA 1.359 64.414 63.100 -0.075 0.000 0.777 345 P CB 0.104 31.755 31.700 -0.081 0.000 0.794 346 L N -0.561 120.617 121.223 -0.076 0.000 2.202 346 L HA 0.039 4.378 4.340 -0.002 0.000 0.205 346 L C 1.658 178.497 176.870 -0.050 0.000 1.083 346 L CA 0.904 55.704 54.840 -0.067 0.000 0.790 346 L CB -0.153 41.874 42.059 -0.052 0.000 0.942 346 L HN -0.165 nan 8.230 nan 0.000 0.452 347 V N -3.885 115.998 119.914 -0.052 0.000 2.967 347 V HA 0.613 4.732 4.120 -0.002 0.000 0.364 347 V C 0.206 176.261 176.094 -0.066 0.000 1.373 347 V CA -0.194 62.076 62.300 -0.051 0.000 1.193 347 V CB -0.183 31.615 31.823 -0.042 0.000 1.236 347 V HN 0.121 nan 8.190 nan 0.000 0.582 348 G N 1.238 109.996 108.800 -0.071 0.000 3.251 348 G HA2 0.752 4.710 3.960 -0.002 0.000 0.248 348 G HA3 0.752 4.710 3.960 -0.002 0.000 0.248 348 G C 0.000 174.853 174.900 -0.079 0.000 1.320 348 G CA 0.228 45.277 45.100 -0.085 0.000 0.982 348 G HN 0.488 nan 8.290 nan 0.000 0.575 349 E N -1.751 118.394 120.200 -0.092 0.000 2.703 349 E HA 0.194 4.542 4.350 -0.002 0.000 0.214 349 E C 0.722 177.274 176.600 -0.080 0.000 0.944 349 E CA -0.221 56.131 56.400 -0.080 0.000 1.299 349 E CB -0.042 29.610 29.700 -0.080 0.000 1.189 349 E HN 0.491 nan 8.360 nan 0.000 0.597 350 L N -1.052 120.114 121.223 -0.094 0.000 2.535 350 L HA 0.746 5.085 4.340 -0.002 0.000 0.259 350 L C -0.021 176.816 176.870 -0.056 0.000 1.263 350 L CA -1.375 53.416 54.840 -0.082 0.000 1.282 350 L CB 0.914 42.900 42.059 -0.122 0.000 1.901 350 L HN -0.123 nan 8.230 nan 0.000 0.572 351 V N -1.031 118.861 119.914 -0.037 0.000 2.277 351 V HA 0.246 4.365 4.120 -0.002 0.000 0.269 351 V C 0.393 176.483 176.094 -0.008 0.000 1.036 351 V CA 0.011 62.297 62.300 -0.023 0.000 0.821 351 V CB -0.284 31.530 31.823 -0.014 0.000 1.052 351 V HN 0.933 nan 8.190 nan 0.000 0.462 352 D N 4.149 124.543 120.400 -0.009 0.000 2.254 352 D HA -0.324 4.314 4.640 -0.002 0.000 0.201 352 D C 1.416 177.704 176.300 -0.018 0.000 0.998 352 D CA 2.045 56.055 54.000 0.018 0.000 0.885 352 D CB -0.327 40.462 40.800 -0.020 0.000 0.915 352 D HN 0.563 nan 8.370 nan 0.000 0.460 353 I N 0.824 121.360 120.570 -0.055 0.000 3.530 353 I HA -0.421 3.748 4.170 -0.002 0.000 0.172 353 I C 2.636 178.579 176.117 -0.290 0.000 0.797 353 I CA 2.101 63.332 61.300 -0.115 0.000 1.045 353 I CB -1.173 36.783 38.000 -0.074 0.000 0.803 353 I HN 0.388 nan 8.210 nan 0.000 0.309 354 G N -0.976 107.580 108.800 -0.405 0.000 2.395 354 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.214 354 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.214 354 G C 1.440 175.951 174.900 -0.648 0.000 1.177 354 G CA 0.608 45.015 45.100 -1.155 0.000 0.794 354 G HN 0.356 nan 8.290 nan 0.000 0.532 355 F N 2.707 122.517 119.950 -0.234 0.000 2.039 355 F HA -0.292 4.234 4.527 -0.002 0.000 0.296 355 F C 2.840 178.676 175.800 0.060 0.000 1.119 355 F CA 2.016 60.003 58.000 -0.021 0.000 1.211 355 F CB -0.645 38.352 39.000 -0.004 0.000 0.956 355 F HN 0.235 nan 8.300 nan 0.000 0.496 356 A N -0.451 122.266 122.820 -0.172 0.000 1.948 356 A HA -0.063 4.256 4.320 -0.002 0.000 0.220 356 A C 2.233 179.817 177.584 -0.001 0.000 1.177 356 A CA 2.274 54.213 52.037 -0.164 0.000 0.636 356 A CB -1.454 17.483 19.000 -0.106 0.000 0.815 356 A HN 0.624 nan 8.150 nan 0.000 0.449 357 A N -2.768 120.011 122.820 -0.069 0.000 2.197 357 A HA 0.434 4.753 4.320 -0.002 0.000 0.210 357 A C 1.662 179.389 177.584 0.238 0.000 1.180 357 A CA 0.282 52.356 52.037 0.061 0.000 0.846 357 A CB -0.091 18.929 19.000 0.033 0.000 0.884 357 A HN 0.436 nan 8.150 nan 0.000 0.487 358 Y N -0.080 120.206 120.300 -0.024 0.000 2.612 358 Y HA 0.158 4.707 4.550 -0.003 0.000 0.221 358 Y C 1.899 177.756 175.900 -0.072 0.000 0.991 358 Y CA -0.014 58.072 58.100 -0.022 0.000 1.165 358 Y CB -1.037 37.439 38.460 0.027 0.000 1.043 358 Y HN 0.163 nan 8.280 nan 0.000 0.474 359 N N 0.229 119.009 118.700 0.134 0.000 2.381 359 N HA -0.131 4.607 4.740 -0.002 0.000 0.182 359 N C 1.707 177.134 175.510 -0.139 0.000 1.025 359 N CA 0.646 53.719 53.050 0.039 0.000 0.888 359 N CB -0.646 37.973 38.487 0.219 0.000 0.965 359 N HN 0.256 nan 8.380 nan 0.000 0.438 360 F N 1.781 121.370 119.950 -0.602 0.000 2.075 360 F HA -0.139 4.386 4.527 -0.003 0.000 0.297 360 F C 2.029 177.733 175.800 -0.160 0.000 1.113 360 F CA 1.057 58.722 58.000 -0.558 0.000 1.218 360 F CB -0.549 37.985 39.000 -0.776 0.000 0.984 360 F HN -0.209 nan 8.300 nan 0.000 0.472 361 V N 0.655 120.342 119.914 -0.379 0.000 2.515 361 V HA -0.210 3.908 4.120 -0.002 0.000 0.250 361 V C 2.428 178.365 176.094 -0.262 0.000 1.058 361 V CA 1.975 64.066 62.300 -0.347 0.000 1.064 361 V CB -0.658 31.106 31.823 -0.098 0.000 0.675 361 V HN 0.306 nan 8.190 nan 0.000 0.461 362 E N -0.184 119.916 120.200 -0.168 0.000 2.072 362 E HA -0.144 4.205 4.350 -0.002 0.000 0.190 362 E C 2.484 178.994 176.600 -0.150 0.000 0.982 362 E CA 1.489 57.813 56.400 -0.126 0.000 0.803 362 E CB -0.444 29.222 29.700 -0.057 0.000 0.755 362 E HN 0.517 nan 8.360 nan 0.000 0.453 363 S N 0.767 116.387 115.700 -0.133 0.000 2.345 363 S HA -0.070 4.399 4.470 -0.002 0.000 0.220 363 S C 2.095 176.621 174.600 -0.123 0.000 1.031 363 S CA 0.654 58.804 58.200 -0.083 0.000 0.996 363 S CB -0.222 62.987 63.200 0.016 0.000 0.882 363 S HN 0.221 nan 8.310 nan 0.000 0.445 364 I N 1.058 121.489 120.570 -0.231 0.000 2.264 364 I HA -0.171 3.997 4.170 -0.002 0.000 0.248 364 I C 1.944 178.019 176.117 -0.069 0.000 1.111 364 I CA 1.223 62.443 61.300 -0.134 0.000 1.382 364 I CB -0.147 37.674 38.000 -0.299 0.000 1.060 364 I HN 0.385 nan 8.210 nan 0.000 0.418 365 I N 0.698 121.106 120.570 -0.271 0.000 2.208 365 I HA -0.378 3.791 4.170 -0.002 0.000 0.245 365 I C 2.229 178.013 176.117 -0.555 0.000 1.097 365 I CA 1.987 63.001 61.300 -0.477 0.000 1.363 365 I CB -0.597 37.138 38.000 -0.442 0.000 1.051 365 I HN 0.385 nan 8.210 nan 0.000 0.413 366 N N 1.176 119.654 118.700 -0.370 0.000 2.069 366 N HA -0.182 4.557 4.740 -0.002 0.000 0.191 366 N C 1.857 177.178 175.510 -0.315 0.000 1.031 366 N CA 1.399 54.248 53.050 -0.335 0.000 0.852 366 N CB -0.170 38.218 38.487 -0.165 0.000 1.018 366 N HN 0.228 nan 8.380 nan 0.000 0.423 367 L N -1.005 120.118 121.223 -0.167 0.000 2.083 367 L HA -0.117 4.221 4.340 -0.002 0.000 0.209 367 L C 1.828 178.581 176.870 -0.195 0.000 1.083 367 L CA 0.799 55.558 54.840 -0.134 0.000 0.752 367 L CB -0.542 41.487 42.059 -0.050 0.000 0.899 367 L HN 0.177 nan 8.230 nan 0.000 0.433 368 F N 0.610 120.319 119.950 -0.402 0.000 2.102 368 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 368 F C 2.781 178.173 175.800 -0.679 0.000 1.105 368 F CA 1.567 59.258 58.000 -0.515 0.000 1.239 368 F CB -0.504 38.317 39.000 -0.298 0.000 0.991 368 F HN 0.075 nan 8.300 nan 0.000 0.474 369 Q N -0.504 119.021 119.800 -0.459 0.000 2.135 369 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 369 Q C 2.336 177.876 176.000 -0.768 0.000 0.981 369 Q CA 1.708 57.096 55.803 -0.691 0.000 0.856 369 Q CB -0.484 27.514 28.738 -1.232 0.000 0.902 369 Q HN 0.277 nan 8.270 nan 0.000 0.425 370 V N 0.069 119.612 119.914 -0.618 0.000 2.307 370 V HA -0.217 3.902 4.120 -0.002 0.000 0.245 370 V C 2.161 178.160 176.094 -0.158 0.000 1.045 370 V CA 1.498 63.609 62.300 -0.315 0.000 1.024 370 V CB -0.360 31.359 31.823 -0.173 0.000 0.651 370 V HN 0.193 nan 8.190 nan 0.000 0.449 371 V N -0.491 119.319 119.914 -0.173 0.000 2.453 371 V HA -0.235 3.883 4.120 -0.002 0.000 0.247 371 V C 2.187 178.359 176.094 0.131 0.000 1.048 371 V CA 1.940 64.202 62.300 -0.063 0.000 1.049 371 V CB -1.002 30.758 31.823 -0.105 0.000 0.672 371 V HN 0.658 nan 8.190 nan 0.000 0.457 372 H N -0.044 119.059 119.070 0.054 0.000 2.357 372 H HA -0.144 4.410 4.556 -0.003 0.000 0.301 372 H C 2.504 177.882 175.328 0.082 0.000 1.082 372 H CA 1.342 57.456 56.048 0.109 0.000 1.342 372 H CB 0.008 29.850 29.762 0.133 0.000 1.389 372 H HN 0.424 nan 8.280 nan 0.000 0.511 373 N N 0.654 119.451 118.700 0.161 0.000 2.104 373 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 373 N C 1.773 177.316 175.510 0.055 0.000 1.024 373 N CA 1.346 54.469 53.050 0.122 0.000 0.853 373 N CB 0.043 38.640 38.487 0.183 0.000 1.008 373 N HN 0.172 nan 8.380 nan 0.000 0.424 374 S N -0.208 115.496 115.700 0.007 0.000 2.359 374 S HA -0.124 4.345 4.470 -0.002 0.000 0.224 374 S C 1.630 176.140 174.600 -0.150 0.000 1.035 374 S CA 1.083 59.215 58.200 -0.113 0.000 1.018 374 S CB -0.440 62.620 63.200 -0.234 0.000 0.876 374 S HN 0.449 nan 8.310 nan 0.000 0.448 375 Y N 1.902 122.191 120.300 -0.019 0.000 2.439 375 Y HA 0.081 4.630 4.550 -0.002 0.000 0.292 375 Y C 2.234 178.098 175.900 -0.060 0.000 1.130 375 Y CA 0.397 58.470 58.100 -0.044 0.000 1.254 375 Y CB -0.268 38.167 38.460 -0.042 0.000 1.000 375 Y HN 0.201 nan 8.280 nan 0.000 0.554 376 N N 0.164 118.913 118.700 0.081 0.000 2.354 376 N HA -0.038 4.701 4.740 -0.002 0.000 0.179 376 N C 0.222 175.706 175.510 -0.044 0.000 1.021 376 N CA 0.545 53.597 53.050 0.004 0.000 0.887 376 N CB -0.026 38.459 38.487 -0.004 0.000 0.974 376 N HN 0.227 nan 8.380 nan 0.000 0.437 377 R N 1.175 121.646 120.500 -0.048 0.000 2.438 377 R HA 0.237 4.576 4.340 -0.002 0.000 0.287 377 R C -2.254 173.988 176.300 -0.098 0.000 1.077 377 R CA -1.383 54.671 56.100 -0.076 0.000 1.034 377 R CB 0.069 30.328 30.300 -0.067 0.000 0.993 377 R HN -0.011 nan 8.270 nan 0.000 0.459 378 P HA 0.034 nan 4.420 nan 0.000 0.263 378 P C -1.233 175.937 177.300 -0.216 0.000 1.195 378 P CA 0.448 63.450 63.100 -0.163 0.000 0.762 378 P CB 1.004 32.608 31.700 -0.160 0.000 0.799 379 A N 3.236 125.902 122.820 -0.257 0.000 2.606 379 A HA 0.613 4.931 4.320 -0.002 0.000 0.293 379 A C -1.699 175.699 177.584 -0.309 0.000 1.082 379 A CA -0.534 51.344 52.037 -0.266 0.000 0.685 379 A CB 0.834 19.740 19.000 -0.156 0.000 1.284 379 A HN 0.311 nan 8.150 nan 0.000 0.408 380 Y N 1.179 121.452 120.300 -0.045 0.000 2.313 380 Y HA 0.480 5.029 4.550 -0.002 0.000 0.332 380 Y C 1.153 177.021 175.900 -0.053 0.000 1.071 380 Y CA -0.027 58.042 58.100 -0.051 0.000 1.169 380 Y CB 1.507 39.997 38.460 0.050 0.000 1.192 380 Y HN 0.609 nan 8.280 nan 0.000 0.487 381 S N 4.842 120.545 115.700 0.005 0.000 2.614 381 S HA 0.280 4.748 4.470 -0.002 0.000 0.265 381 S C -2.431 172.298 174.600 0.216 0.000 1.303 381 S CA -1.199 57.004 58.200 0.006 0.000 1.000 381 S CB 0.408 63.496 63.200 -0.187 0.000 0.935 381 S HN 0.392 nan 8.310 nan 0.000 0.551 382 P HA 0.136 nan 4.420 nan 0.000 0.265 382 P C 0.842 178.442 177.300 0.500 0.000 1.187 382 P CA 1.114 64.378 63.100 0.273 0.000 0.766 382 P CB 0.128 31.892 31.700 0.107 0.000 0.820 383 G N 0.770 109.858 108.800 0.480 0.000 2.179 383 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.260 383 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.260 383 G C 0.126 175.300 174.900 0.456 0.000 0.977 383 G CA -0.224 45.165 45.100 0.482 0.000 0.641 383 G HN 0.675 nan 8.290 nan 0.000 0.533 384 H N 0.256 119.546 119.070 0.367 0.000 2.463 384 H HA 0.480 5.035 4.556 -0.002 0.000 0.332 384 H C 1.100 176.485 175.328 0.096 0.000 1.127 384 H CA -0.006 56.198 56.048 0.259 0.000 1.238 384 H CB 1.638 31.487 29.762 0.146 0.000 1.478 384 H HN 0.173 nan 8.280 nan 0.000 0.499 385 K N -0.108 120.309 120.400 0.029 0.000 2.020 385 K HA -0.267 4.051 4.320 -0.002 0.000 0.142 385 K C 1.114 177.786 176.600 0.119 0.000 1.458 385 K CA 2.294 58.485 56.287 -0.160 0.000 0.544 385 K CB -1.368 30.728 32.500 -0.673 0.000 0.566 385 K HN 0.835 nan 8.250 nan 0.000 0.927 386 T N -0.521 114.075 114.554 0.071 0.000 3.278 386 T HA 0.143 4.492 4.350 -0.002 0.000 0.251 386 T C 0.022 174.821 174.700 0.165 0.000 1.039 386 T CA -0.192 62.003 62.100 0.159 0.000 0.935 386 T CB 0.121 69.059 68.868 0.117 0.000 1.034 386 T HN 0.195 nan 8.240 nan 0.000 0.575 387 Q N 2.853 122.766 119.800 0.188 0.000 2.295 387 Q HA 0.349 4.688 4.340 -0.002 0.000 0.259 387 Q C -2.587 173.538 176.000 0.208 0.000 0.976 387 Q CA -2.495 53.424 55.803 0.193 0.000 0.923 387 Q CB 1.305 30.179 28.738 0.226 0.000 1.185 387 Q HN 0.300 nan 8.270 nan 0.000 0.410 388 P HA 0.049 nan 4.420 nan 0.000 0.269 388 P C -0.844 176.587 177.300 0.219 0.000 1.209 388 P CA -0.048 63.155 63.100 0.173 0.000 0.776 388 P CB 0.308 32.083 31.700 0.126 0.000 0.876 389 F N 3.971 123.974 119.950 0.090 0.000 2.385 389 F HA 0.430 4.955 4.527 -0.002 0.000 0.360 389 F C -0.865 175.003 175.800 0.113 0.000 1.122 389 F CA -0.520 57.542 58.000 0.103 0.000 1.090 389 F CB 0.414 39.462 39.000 0.080 0.000 1.150 389 F HN 0.056 nan 8.300 nan 0.000 0.472 390 L N 6.686 127.878 121.223 -0.052 0.000 2.305 390 L HA 0.491 4.830 4.340 -0.002 0.000 0.284 390 L C -1.224 175.684 176.870 0.063 0.000 1.013 390 L CA -0.733 54.140 54.840 0.056 0.000 0.819 390 L CB 1.411 43.482 42.059 0.020 0.000 1.227 390 L HN 0.676 nan 8.230 nan 0.000 0.417 391 H N 2.396 121.524 119.070 0.097 0.000 3.139 391 H HA 0.165 4.720 4.556 -0.003 0.000 0.325 391 H C -0.693 174.772 175.328 0.229 0.000 1.146 391 H CA -0.594 55.522 56.048 0.114 0.000 1.351 391 H CB 1.205 31.068 29.762 0.168 0.000 2.005 391 H HN 0.603 nan 8.280 nan 0.000 0.517 392 D N 3.525 123.768 120.400 -0.262 0.000 2.983 392 D HA -0.173 4.466 4.640 -0.002 0.000 0.225 392 D C 1.220 177.488 176.300 -0.052 0.000 1.174 392 D CA 2.595 56.507 54.000 -0.146 0.000 0.831 392 D CB -1.279 39.404 40.800 -0.196 0.000 1.104 392 D HN 1.241 nan 8.370 nan 0.000 0.421 393 G N -1.985 106.789 108.800 -0.042 0.000 2.213 393 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.236 393 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.236 393 G C 0.158 174.998 174.900 -0.100 0.000 0.991 393 G CA 0.170 45.207 45.100 -0.106 0.000 0.629 393 G HN 0.398 nan 8.290 nan 0.000 0.517 394 Y N 1.021 121.376 120.300 0.091 0.000 2.354 394 Y HA 0.657 5.206 4.550 -0.003 0.000 0.322 394 Y C 0.650 176.620 175.900 0.117 0.000 1.253 394 Y CA -0.120 58.042 58.100 0.102 0.000 1.272 394 Y CB 1.663 40.184 38.460 0.101 0.000 1.255 394 Y HN 0.566 nan 8.280 nan 0.000 0.500 395 A N 1.850 124.840 122.820 0.283 0.000 2.357 395 A HA 0.715 5.034 4.320 -0.002 0.000 0.295 395 A C -1.288 176.398 177.584 0.171 0.000 1.121 395 A CA -0.639 51.519 52.037 0.203 0.000 0.742 395 A CB 0.474 19.558 19.000 0.141 0.000 1.181 395 A HN 0.761 nan 8.150 nan 0.000 0.454 396 V N 0.664 120.674 119.914 0.160 0.000 2.823 396 V HA 1.013 5.132 4.120 -0.002 0.000 0.312 396 V C -0.360 175.756 176.094 0.038 0.000 1.072 396 V CA -0.079 62.254 62.300 0.055 0.000 0.937 396 V CB 1.441 33.236 31.823 -0.046 0.000 1.013 396 V HN 1.757 nan 8.190 nan 0.000 0.430 397 S N 1.637 117.318 115.700 -0.031 0.000 2.567 397 S HA 0.623 5.092 4.470 -0.002 0.000 0.270 397 S C -1.418 173.165 174.600 -0.028 0.000 1.152 397 S CA -0.894 57.302 58.200 -0.008 0.000 0.835 397 S CB 0.757 64.016 63.200 0.098 0.000 1.115 397 S HN 0.950 nan 8.310 nan 0.000 0.459 398 W N 2.175 123.510 121.300 0.058 0.000 2.253 398 W HA 0.353 5.012 4.660 -0.003 0.000 0.322 398 W C 1.724 178.270 176.519 0.045 0.000 1.342 398 W CA 0.038 57.413 57.345 0.049 0.000 1.218 398 W CB 0.467 29.958 29.460 0.052 0.000 1.205 398 W HN 0.957 nan 8.180 nan 0.000 0.551 399 N N 0.990 119.868 118.700 0.298 0.000 2.149 399 N HA -0.155 4.583 4.740 -0.002 0.000 0.188 399 N C 0.471 176.075 175.510 0.156 0.000 1.019 399 N CA 1.835 54.993 53.050 0.181 0.000 0.857 399 N CB 0.106 38.683 38.487 0.149 0.000 0.997 399 N HN 0.461 nan 8.380 nan 0.000 0.426 400 T N -5.522 109.133 114.554 0.168 0.000 2.816 400 T HA 0.370 4.719 4.350 -0.002 0.000 0.299 400 T C 1.000 175.734 174.700 0.057 0.000 1.230 400 T CA -0.510 61.646 62.100 0.094 0.000 1.007 400 T CB 1.002 69.903 68.868 0.055 0.000 1.289 400 T HN -0.238 nan 8.240 nan 0.000 0.508 401 V N 0.698 120.613 119.914 0.003 0.000 2.343 401 V HA -0.086 4.032 4.120 -0.002 0.000 0.247 401 V C 2.808 178.834 176.094 -0.114 0.000 1.051 401 V CA 2.461 64.719 62.300 -0.070 0.000 1.036 401 V CB -0.972 30.819 31.823 -0.054 0.000 0.654 401 V HN 1.037 nan 8.190 nan 0.000 0.451 402 E N 0.654 120.815 120.200 -0.064 0.000 2.118 402 E HA -0.238 4.111 4.350 -0.002 0.000 0.195 402 E C 1.823 178.361 176.600 -0.104 0.000 0.992 402 E CA 1.562 57.917 56.400 -0.074 0.000 0.804 402 E CB -0.383 29.289 29.700 -0.046 0.000 0.741 402 E HN 0.596 nan 8.360 nan 0.000 0.458 403 D N -0.461 119.891 120.400 -0.081 0.000 2.182 403 D HA -0.132 4.507 4.640 -0.002 0.000 0.201 403 D C 1.743 177.781 176.300 -0.437 0.000 0.986 403 D CA 1.579 55.562 54.000 -0.028 0.000 0.847 403 D CB -0.303 40.629 40.800 0.219 0.000 0.942 403 D HN 0.341 nan 8.370 nan 0.000 0.467 404 S N -0.197 114.967 115.700 -0.893 0.000 2.607 404 S HA 0.023 4.492 4.470 -0.002 0.000 0.224 404 S C 0.917 175.066 174.600 -0.752 0.000 0.969 404 S CA -0.112 57.044 58.200 -1.741 0.000 0.927 404 S CB -0.164 62.174 63.200 -1.438 0.000 0.772 404 S HN 0.111 nan 8.310 nan 0.000 0.533 405 I N 1.823 122.175 120.570 -0.363 0.000 2.354 405 I HA 0.432 4.600 4.170 -0.002 0.000 0.292 405 I C -0.545 175.552 176.117 -0.033 0.000 0.989 405 I CA -0.838 60.379 61.300 -0.137 0.000 1.188 405 I CB 1.712 39.670 38.000 -0.069 0.000 1.342 405 I HN 0.102 nan 8.210 nan 0.000 0.457 406 I N 6.684 127.200 120.570 -0.090 0.000 2.307 406 I HA 0.336 4.504 4.170 -0.002 0.000 0.289 406 I C 0.221 176.315 176.117 -0.039 0.000 1.021 406 I CA -0.581 60.640 61.300 -0.132 0.000 1.224 406 I CB 0.492 38.184 38.000 -0.512 0.000 1.376 406 I HN 0.471 nan 8.210 nan 0.000 0.470 407 R N 3.711 124.265 120.500 0.090 0.000 2.490 407 R HA 0.489 4.828 4.340 -0.002 0.000 0.278 407 R C -0.068 176.298 176.300 0.109 0.000 1.069 407 R CA -0.272 55.920 56.100 0.154 0.000 1.080 407 R CB 1.713 32.175 30.300 0.270 0.000 1.030 407 R HN 0.480 nan 8.270 nan 0.000 0.491 408 T N -1.028 113.558 114.554 0.054 0.000 2.916 408 T HA 0.524 4.872 4.350 -0.002 0.000 0.292 408 T C 0.367 175.064 174.700 -0.005 0.000 1.064 408 T CA 0.385 62.419 62.100 -0.110 0.000 1.011 408 T CB 1.485 70.252 68.868 -0.169 0.000 1.152 408 T HN 0.768 nan 8.240 nan 0.000 0.510 409 G N 1.603 110.333 108.800 -0.118 0.000 2.131 409 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.201 409 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.201 409 G C -0.197 174.766 174.900 0.105 0.000 1.000 409 G CA 0.306 45.400 45.100 -0.010 0.000 0.680 409 G HN 1.305 nan 8.290 nan 0.000 0.514 410 F N -1.980 117.928 119.950 -0.071 0.000 2.668 410 F HA 0.816 5.342 4.527 -0.003 0.000 0.309 410 F C -0.633 175.118 175.800 -0.081 0.000 1.117 410 F CA -1.772 56.193 58.000 -0.059 0.000 0.951 410 F CB 1.124 40.096 39.000 -0.045 0.000 1.323 410 F HN 0.045 nan 8.300 nan 0.000 0.451 411 Q N 1.366 121.174 119.800 0.012 0.000 2.278 411 Q HA 0.684 5.022 4.340 -0.002 0.000 0.257 411 Q C -0.049 175.994 176.000 0.072 0.000 0.928 411 Q CA 0.132 55.879 55.803 -0.095 0.000 0.932 411 Q CB 1.636 30.369 28.738 -0.009 0.000 1.221 411 Q HN 1.188 nan 8.270 nan 0.000 0.434 412 G N 2.017 110.768 108.800 -0.082 0.000 2.345 412 G HA2 0.078 4.036 3.960 -0.002 0.000 0.285 412 G HA3 0.078 4.036 3.960 -0.002 0.000 0.285 412 G C -1.620 173.351 174.900 0.118 0.000 1.297 412 G CA -0.811 44.389 45.100 0.166 0.000 0.875 412 G HN 0.419 nan 8.290 nan 0.000 0.506 413 E N -0.595 119.761 120.200 0.260 0.000 2.264 413 E HA 0.795 5.143 4.350 -0.002 0.000 0.260 413 E C -0.220 176.547 176.600 0.279 0.000 0.961 413 E CA -0.415 56.125 56.400 0.233 0.000 0.834 413 E CB 1.827 31.645 29.700 0.198 0.000 1.230 413 E HN 1.251 nan 8.360 nan 0.000 0.412 414 S N -1.302 114.543 115.700 0.243 0.000 2.537 414 S HA 0.740 5.208 4.470 -0.002 0.000 0.271 414 S C -0.449 174.190 174.600 0.065 0.000 1.148 414 S CA -0.797 57.507 58.200 0.173 0.000 0.868 414 S CB 1.657 65.039 63.200 0.303 0.000 1.115 414 S HN 0.555 nan 8.310 nan 0.000 0.461 415 G N 1.096 109.789 108.800 -0.179 0.000 2.448 415 G HA2 0.711 4.670 3.960 -0.002 0.000 0.324 415 G HA3 0.711 4.670 3.960 -0.002 0.000 0.324 415 G C -1.356 173.156 174.900 -0.646 0.000 1.203 415 G CA -0.641 44.285 45.100 -0.289 0.000 0.954 415 G HN 0.772 nan 8.290 nan 0.000 0.480 416 H N 1.505 120.371 119.070 -0.341 0.000 3.013 416 H HA 0.203 4.757 4.556 -0.002 0.000 0.326 416 H C -1.123 174.188 175.328 -0.028 0.000 0.973 416 H CA -0.656 55.365 56.048 -0.045 0.000 1.369 416 H CB 2.249 32.090 29.762 0.132 0.000 1.598 416 H HN 0.433 nan 8.280 nan 0.000 0.518 417 D N 4.030 124.543 120.400 0.190 0.000 2.264 417 D HA 0.308 4.947 4.640 -0.002 0.000 0.250 417 D C 0.364 176.783 176.300 0.197 0.000 1.113 417 D CA -0.080 54.026 54.000 0.176 0.000 0.871 417 D CB 2.080 42.990 40.800 0.183 0.000 1.167 417 D HN 0.422 nan 8.370 nan 0.000 0.447 418 I N 2.191 122.792 120.570 0.052 0.000 2.418 418 I HA 0.158 4.327 4.170 -0.002 0.000 0.287 418 I C 0.286 176.386 176.117 -0.029 0.000 1.008 418 I CA -0.717 60.539 61.300 -0.073 0.000 1.104 418 I CB 1.585 39.424 38.000 -0.268 0.000 1.264 418 I HN -0.087 nan 8.210 nan 0.000 0.438 419 K N 6.818 127.219 120.400 0.001 0.000 2.249 419 K HA 0.639 4.957 4.320 -0.002 0.000 0.280 419 K C -0.864 175.754 176.600 0.030 0.000 1.033 419 K CA -0.131 56.179 56.287 0.039 0.000 0.946 419 K CB 1.287 33.816 32.500 0.048 0.000 1.005 419 K HN 0.460 nan 8.250 nan 0.000 0.469 420 I N 1.441 122.056 120.570 0.075 0.000 2.569 420 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 420 I C -0.243 175.967 176.117 0.155 0.000 1.088 420 I CA -0.563 60.789 61.300 0.086 0.000 1.047 420 I CB 2.378 40.402 38.000 0.039 0.000 1.237 420 I HN 0.588 nan 8.210 nan 0.000 0.421 421 T N 3.429 118.092 114.554 0.182 0.000 2.711 421 T HA 0.850 5.199 4.350 -0.002 0.000 0.302 421 T C -1.939 172.894 174.700 0.221 0.000 1.373 421 T CA -0.388 61.829 62.100 0.196 0.000 1.000 421 T CB 1.932 70.903 68.868 0.171 0.000 1.483 421 T HN 0.759 nan 8.240 nan 0.000 0.499 422 A N 0.509 123.422 122.820 0.155 0.000 2.454 422 A HA 0.687 5.005 4.320 -0.002 0.000 0.302 422 A C 0.782 178.390 177.584 0.039 0.000 1.079 422 A CA -0.029 52.046 52.037 0.064 0.000 0.731 422 A CB 1.574 20.548 19.000 -0.044 0.000 1.299 422 A HN 1.014 nan 8.150 nan 0.000 0.413 423 E N 0.589 120.792 120.200 0.005 0.000 2.110 423 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 423 E C 0.897 177.501 176.600 0.006 0.000 0.988 423 E CA 2.115 58.521 56.400 0.011 0.000 0.804 423 E CB 0.037 29.738 29.700 0.001 0.000 0.745 423 E HN 0.674 nan 8.360 nan 0.000 0.458 424 N N -0.858 117.837 118.700 -0.010 0.000 2.868 424 N HA -0.029 4.709 4.740 -0.002 0.000 0.185 424 N C -0.683 174.821 175.510 -0.011 0.000 1.654 424 N CA 1.040 54.085 53.050 -0.009 0.000 1.278 424 N CB 0.336 38.812 38.487 -0.018 0.000 0.898 424 N HN 0.099 nan 8.380 nan 0.000 0.692 425 T N 0.249 114.788 114.554 -0.026 0.000 2.795 425 T HA 0.392 4.740 4.350 -0.002 0.000 0.314 425 T C -2.521 172.176 174.700 -0.006 0.000 1.069 425 T CA -0.911 61.173 62.100 -0.026 0.000 1.071 425 T CB 0.477 69.320 68.868 -0.041 0.000 0.988 425 T HN 0.161 nan 8.240 nan 0.000 0.543 426 P HA 0.351 nan 4.420 nan 0.000 0.270 426 P C -0.850 176.578 177.300 0.213 0.000 1.242 426 P CA -0.105 63.042 63.100 0.078 0.000 0.768 426 P CB 0.186 31.843 31.700 -0.072 0.000 0.820 427 L N 6.410 127.792 121.223 0.266 0.000 2.346 427 L HA 0.568 4.906 4.340 -0.002 0.000 0.274 427 L C -2.129 174.964 176.870 0.372 0.000 1.007 427 L CA -2.539 52.472 54.840 0.285 0.000 0.818 427 L CB 2.562 44.606 42.059 -0.024 0.000 1.284 427 L HN 0.174 nan 8.230 nan 0.000 0.424 428 P HA 0.237 nan 4.420 nan 0.000 0.281 428 P C -1.157 176.156 177.300 0.021 0.000 1.249 428 P CA -0.373 62.622 63.100 -0.175 0.000 0.810 428 P CB 1.820 33.321 31.700 -0.331 0.000 1.008 429 I N 2.068 122.574 120.570 -0.106 0.000 2.390 429 I HA 0.170 4.339 4.170 -0.002 0.000 0.283 429 I C 1.496 177.556 176.117 -0.096 0.000 1.016 429 I CA -0.722 60.517 61.300 -0.101 0.000 1.151 429 I CB 0.717 38.660 38.000 -0.095 0.000 1.293 429 I HN 0.432 nan 8.210 nan 0.000 0.458 430 A N 4.984 127.774 122.820 -0.049 0.000 1.930 430 A HA 0.396 4.715 4.320 -0.002 0.000 0.217 430 A C 1.148 178.764 177.584 0.054 0.000 1.175 430 A CA 1.415 53.466 52.037 0.024 0.000 0.627 430 A CB -0.072 18.980 19.000 0.087 0.000 0.815 430 A HN 0.903 nan 8.150 nan 0.000 0.443 431 G N -3.021 105.811 108.800 0.053 0.000 2.367 431 G HA2 0.413 4.371 3.960 -0.002 0.000 0.272 431 G HA3 0.413 4.371 3.960 -0.002 0.000 0.272 431 G C -1.429 173.511 174.900 0.067 0.000 1.271 431 G CA 0.176 45.266 45.100 -0.018 0.000 0.893 431 G HN 1.105 nan 8.290 nan 0.000 0.485 432 V N 0.242 120.189 119.914 0.055 0.000 2.733 432 V HA 0.700 4.818 4.120 -0.002 0.000 0.306 432 V C -0.979 175.219 176.094 0.173 0.000 1.084 432 V CA -0.799 61.531 62.300 0.050 0.000 0.905 432 V CB 1.578 33.346 31.823 -0.092 0.000 1.010 432 V HN 0.769 nan 8.190 nan 0.000 0.424 433 L N 7.159 128.453 121.223 0.118 0.000 2.264 433 L HA 0.586 4.924 4.340 -0.002 0.000 0.289 433 L C -0.864 176.031 176.870 0.040 0.000 1.044 433 L CA -0.325 54.577 54.840 0.103 0.000 0.807 433 L CB 1.269 43.324 42.059 -0.006 0.000 1.192 433 L HN 0.462 nan 8.230 nan 0.000 0.425 434 L N 5.421 126.684 121.223 0.067 0.000 2.362 434 L HA 0.552 4.891 4.340 -0.002 0.000 0.275 434 L C -2.413 174.531 176.870 0.123 0.000 0.998 434 L CA -1.805 53.092 54.840 0.096 0.000 0.820 434 L CB 2.000 44.104 42.059 0.075 0.000 1.270 434 L HN 0.312 nan 8.230 nan 0.000 0.415 435 P HA 0.281 nan 4.420 nan 0.000 0.275 435 P C -0.692 176.636 177.300 0.048 0.000 1.227 435 P CA -0.298 62.862 63.100 0.099 0.000 0.781 435 P CB 1.202 33.004 31.700 0.171 0.000 0.906 436 T N -0.384 114.184 114.554 0.023 0.000 2.804 436 T HA 0.737 5.086 4.350 -0.002 0.000 0.290 436 T C -0.523 174.157 174.700 -0.034 0.000 1.099 436 T CA -0.753 61.339 62.100 -0.013 0.000 1.011 436 T CB 0.956 69.849 68.868 0.042 0.000 1.291 436 T HN 0.146 nan 8.240 nan 0.000 0.523 437 I N 1.431 121.973 120.570 -0.048 0.000 2.649 437 I HA 0.305 4.474 4.170 -0.002 0.000 0.275 437 I C -2.803 173.301 176.117 -0.022 0.000 1.153 437 I CA -2.297 58.979 61.300 -0.040 0.000 1.069 437 I CB 2.019 39.975 38.000 -0.072 0.000 1.227 437 I HN 0.396 nan 8.210 nan 0.000 0.505 438 P HA -0.005 nan 4.420 nan 0.000 0.255 438 P C 0.997 178.303 177.300 0.010 0.000 1.161 438 P CA 1.229 64.336 63.100 0.012 0.000 0.768 438 P CB 0.484 32.192 31.700 0.013 0.000 0.746 439 G N 3.375 112.188 108.800 0.022 0.000 2.611 439 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.208 439 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.208 439 G C 1.181 176.089 174.900 0.013 0.000 1.201 439 G CA 0.412 45.526 45.100 0.024 0.000 0.739 439 G HN 0.573 nan 8.290 nan 0.000 0.528 440 K N -0.042 120.343 120.400 -0.026 0.000 2.078 440 K HA 0.406 4.724 4.320 -0.002 0.000 0.203 440 K C 0.459 176.980 176.600 -0.132 0.000 1.043 440 K CA 0.955 57.194 56.287 -0.081 0.000 0.960 440 K CB 0.026 32.471 32.500 -0.093 0.000 0.761 440 K HN 0.497 nan 8.250 nan 0.000 0.448 441 L N 2.642 123.793 121.223 -0.121 0.000 2.345 441 L HA 0.380 4.718 4.340 -0.002 0.000 0.274 441 L C -1.792 175.054 176.870 -0.039 0.000 0.999 441 L CA -0.354 54.384 54.840 -0.170 0.000 0.849 441 L CB 1.522 43.395 42.059 -0.311 0.000 1.220 441 L HN 0.090 nan 8.230 nan 0.000 0.422 442 D N 3.066 123.523 120.400 0.095 0.000 2.423 442 D HA 0.428 5.066 4.640 -0.002 0.000 0.235 442 D C -0.742 175.741 176.300 0.305 0.000 1.011 442 D CA -0.413 53.695 54.000 0.179 0.000 0.963 442 D CB 2.678 43.577 40.800 0.165 0.000 1.349 442 D HN 0.179 nan 8.370 nan 0.000 0.508 443 V N 1.961 121.995 119.914 0.201 0.000 2.583 443 V HA 0.080 4.198 4.120 -0.002 0.000 0.287 443 V C 0.652 176.776 176.094 0.050 0.000 1.051 443 V CA -0.457 61.891 62.300 0.081 0.000 1.010 443 V CB 0.976 32.792 31.823 -0.012 0.000 0.988 443 V HN 0.420 nan 8.190 nan 0.000 0.478 444 N N 4.231 122.941 118.700 0.017 0.000 2.645 444 N HA 0.182 4.920 4.740 -0.002 0.000 0.233 444 N C 0.996 176.501 175.510 -0.008 0.000 1.058 444 N CA -0.276 52.791 53.050 0.029 0.000 0.942 444 N CB 0.779 39.312 38.487 0.077 0.000 1.210 444 N HN 0.587 nan 8.380 nan 0.000 0.512 445 K N 0.574 120.963 120.400 -0.018 0.000 2.218 445 K HA -0.135 4.183 4.320 -0.002 0.000 0.205 445 K C 1.598 178.194 176.600 -0.005 0.000 1.046 445 K CA 1.621 57.893 56.287 -0.025 0.000 0.933 445 K CB 0.137 32.619 32.500 -0.030 0.000 0.728 445 K HN 0.524 nan 8.250 nan 0.000 0.454 446 S N 0.618 116.323 115.700 0.008 0.000 2.446 446 S HA 0.023 4.491 4.470 -0.002 0.000 0.225 446 S C 1.602 176.239 174.600 0.060 0.000 1.016 446 S CA 0.528 58.740 58.200 0.021 0.000 0.943 446 S CB 0.141 63.346 63.200 0.009 0.000 0.786 446 S HN 0.104 nan 8.310 nan 0.000 0.508 447 K N 1.247 121.700 120.400 0.089 0.000 2.353 447 K HA 0.280 4.598 4.320 -0.002 0.000 0.195 447 K C -0.275 176.478 176.600 0.255 0.000 1.031 447 K CA 0.186 56.578 56.287 0.175 0.000 1.079 447 K CB 0.546 33.149 32.500 0.171 0.000 0.857 447 K HN 0.217 nan 8.250 nan 0.000 0.535 448 T N 2.515 117.135 114.554 0.110 0.000 2.749 448 T HA 0.191 4.539 4.350 -0.002 0.000 0.295 448 T C -0.459 174.271 174.700 0.051 0.000 0.936 448 T CA -0.446 61.657 62.100 0.006 0.000 1.060 448 T CB 0.313 69.120 68.868 -0.102 0.000 0.904 448 T HN 0.340 nan 8.240 nan 0.000 0.500 449 H N 1.236 120.327 119.070 0.035 0.000 2.918 449 H HA 0.640 5.194 4.556 -0.002 0.000 0.303 449 H C -1.736 173.599 175.328 0.012 0.000 1.380 449 H CA -1.190 54.859 56.048 0.001 0.000 1.134 449 H CB 1.209 30.969 29.762 -0.004 0.000 1.842 449 H HN 0.549 nan 8.280 nan 0.000 0.533 450 I N 1.615 122.250 120.570 0.109 0.000 2.512 450 I HA 0.320 4.489 4.170 -0.002 0.000 0.287 450 I C -1.173 175.034 176.117 0.150 0.000 1.069 450 I CA -0.336 60.997 61.300 0.055 0.000 1.056 450 I CB 1.765 39.757 38.000 -0.013 0.000 1.229 450 I HN 0.584 nan 8.210 nan 0.000 0.429 451 S N 6.534 122.328 115.700 0.157 0.000 2.429 451 S HA 0.482 4.951 4.470 -0.002 0.000 0.302 451 S C -0.484 174.126 174.600 0.016 0.000 1.115 451 S CA -0.607 57.655 58.200 0.103 0.000 1.095 451 S CB 1.516 64.793 63.200 0.130 0.000 0.987 451 S HN 0.392 nan 8.310 nan 0.000 0.474 452 V N 4.331 124.227 119.914 -0.029 0.000 2.311 452 V HA 0.333 4.451 4.120 -0.002 0.000 0.275 452 V C 0.193 176.188 176.094 -0.164 0.000 1.022 452 V CA -0.810 61.430 62.300 -0.099 0.000 0.830 452 V CB 0.098 31.904 31.823 -0.029 0.000 1.012 452 V HN 0.959 nan 8.190 nan 0.000 0.452 453 N N 4.171 122.644 118.700 -0.378 0.000 2.725 453 N HA -0.226 4.512 4.740 -0.002 0.000 0.249 453 N C 1.206 176.654 175.510 -0.104 0.000 1.103 453 N CA 1.874 54.749 53.050 -0.291 0.000 0.707 453 N CB -1.126 37.266 38.487 -0.159 0.000 1.043 453 N HN 1.374 nan 8.380 nan 0.000 0.553 454 G N -0.945 107.814 108.800 -0.068 0.000 2.258 454 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.233 454 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.233 454 G C 0.120 175.011 174.900 -0.015 0.000 1.006 454 G CA 0.243 45.337 45.100 -0.011 0.000 0.620 454 G HN 0.604 nan 8.290 nan 0.000 0.511 455 R N 1.437 121.923 120.500 -0.023 0.000 2.345 455 R HA 0.342 4.680 4.340 -0.002 0.000 0.331 455 R C 0.360 176.654 176.300 -0.010 0.000 1.067 455 R CA -0.149 55.941 56.100 -0.017 0.000 0.962 455 R CB 0.023 30.316 30.300 -0.012 0.000 0.987 455 R HN 0.250 nan 8.270 nan 0.000 0.451 456 K N 6.238 126.621 120.400 -0.029 0.000 2.228 456 K HA 0.108 4.426 4.320 -0.002 0.000 0.284 456 K C -0.498 176.083 176.600 -0.032 0.000 1.088 456 K CA -0.118 56.141 56.287 -0.047 0.000 0.941 456 K CB 0.195 32.591 32.500 -0.174 0.000 1.158 456 K HN 0.543 nan 8.250 nan 0.000 0.438 457 I N 5.136 125.721 120.570 0.024 0.000 2.371 457 I HA 0.178 4.347 4.170 -0.002 0.000 0.290 457 I C 0.634 176.775 176.117 0.039 0.000 1.028 457 I CA -0.585 60.725 61.300 0.017 0.000 1.345 457 I CB 1.058 39.067 38.000 0.014 0.000 1.407 457 I HN 0.470 nan 8.210 nan 0.000 0.501 458 R N 6.132 126.637 120.500 0.008 0.000 2.637 458 R HA 0.615 4.953 4.340 -0.002 0.000 0.269 458 R C -0.637 175.657 176.300 -0.010 0.000 1.089 458 R CA -0.375 55.733 56.100 0.012 0.000 1.177 458 R CB 0.790 31.082 30.300 -0.013 0.000 1.091 458 R HN 0.538 nan 8.270 nan 0.000 0.540 459 M N 1.779 121.365 119.600 -0.022 0.000 2.464 459 M HA 0.375 4.854 4.480 -0.002 0.000 0.308 459 M C -0.505 175.743 176.300 -0.087 0.000 1.127 459 M CA -0.761 54.495 55.300 -0.073 0.000 0.913 459 M CB 2.556 35.098 32.600 -0.097 0.000 1.689 459 M HN 0.453 nan 8.290 nan 0.000 0.445 460 R N 1.312 121.741 120.500 -0.119 0.000 2.204 460 R HA 0.568 4.906 4.340 -0.002 0.000 0.341 460 R C -1.426 174.778 176.300 -0.159 0.000 1.035 460 R CA -0.420 55.613 56.100 -0.111 0.000 0.887 460 R CB 0.027 30.270 30.300 -0.094 0.000 1.114 460 R HN 0.591 nan 8.270 nan 0.000 0.473 461 c N 4.166 122.695 118.600 -0.119 0.000 2.303 461 c HA 0.577 5.145 4.570 -0.002 0.000 0.326 461 c C -0.109 173.944 174.090 -0.061 0.000 1.285 461 c CA -0.810 55.449 56.329 -0.117 0.000 1.675 461 c CB 0.496 42.953 42.510 -0.089 0.000 2.289 461 c HN 0.749 nan 8.230 nan 0.000 0.512 462 R N 2.041 122.522 120.500 -0.032 0.000 2.628 462 R HA 0.667 5.006 4.340 -0.002 0.000 0.288 462 R C -0.450 175.880 176.300 0.050 0.000 0.980 462 R CA -0.421 55.687 56.100 0.013 0.000 0.891 462 R CB 1.448 31.762 30.300 0.023 0.000 1.188 462 R HN 0.815 nan 8.270 nan 0.000 0.450 463 A N 3.766 126.608 122.820 0.038 0.000 2.462 463 A HA 0.491 4.809 4.320 -0.002 0.000 0.243 463 A C 0.623 178.236 177.584 0.049 0.000 1.076 463 A CA -0.170 51.894 52.037 0.043 0.000 0.773 463 A CB -0.036 18.982 19.000 0.030 0.000 1.010 463 A HN 0.754 nan 8.150 nan 0.000 0.493 464 I N -1.348 119.251 120.570 0.050 0.000 3.516 464 I HA 0.613 4.782 4.170 -0.002 0.000 0.297 464 I C -0.277 175.851 176.117 0.019 0.000 1.139 464 I CA -1.226 60.097 61.300 0.038 0.000 1.020 464 I CB 1.320 39.347 38.000 0.044 0.000 1.341 464 I HN 0.513 nan 8.210 nan 0.000 0.490 465 D N 1.126 121.529 120.400 0.006 0.000 2.434 465 D HA 0.384 5.023 4.640 -0.002 0.000 0.252 465 D C 0.750 177.049 176.300 -0.002 0.000 1.185 465 D CA 1.588 55.588 54.000 -0.000 0.000 0.886 465 D CB 0.302 41.096 40.800 -0.009 0.000 1.148 465 D HN 1.102 nan 8.370 nan 0.000 0.483 466 G N 3.650 112.451 108.800 0.003 0.000 2.207 466 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.216 466 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.216 466 G C 0.198 175.104 174.900 0.009 0.000 1.053 466 G CA -0.095 45.007 45.100 0.003 0.000 0.764 466 G HN 0.785 nan 8.290 nan 0.000 0.495 467 D N -2.565 117.844 120.400 0.015 0.000 2.746 467 D HA -0.126 4.512 4.640 -0.002 0.000 0.236 467 D C 0.328 176.646 176.300 0.030 0.000 1.129 467 D CA 1.591 55.603 54.000 0.020 0.000 0.691 467 D CB -1.213 39.597 40.800 0.016 0.000 1.077 467 D HN 1.182 nan 8.370 nan 0.000 0.432 468 V N -0.347 119.587 119.914 0.034 0.000 2.760 468 V HA 0.597 4.716 4.120 -0.002 0.000 0.309 468 V C 0.403 176.535 176.094 0.063 0.000 1.077 468 V CA -0.671 61.657 62.300 0.047 0.000 0.910 468 V CB 2.580 34.420 31.823 0.027 0.000 1.008 468 V HN 0.038 nan 8.190 nan 0.000 0.424 469 T N 4.770 119.373 114.554 0.082 0.000 2.797 469 T HA 0.546 4.895 4.350 -0.002 0.000 0.279 469 T C -1.011 173.775 174.700 0.143 0.000 0.991 469 T CA -0.145 62.007 62.100 0.088 0.000 0.979 469 T CB 0.840 69.741 68.868 0.055 0.000 0.943 469 T HN 0.438 nan 8.240 nan 0.000 0.444 470 F N 3.867 123.797 119.950 -0.032 0.000 2.404 470 F HA 0.561 5.087 4.527 -0.002 0.000 0.354 470 F C -0.586 175.185 175.800 -0.049 0.000 1.122 470 F CA -1.820 56.153 58.000 -0.046 0.000 1.080 470 F CB 0.066 39.041 39.000 -0.042 0.000 1.131 470 F HN 0.484 nan 8.300 nan 0.000 0.471 471 c N 6.634 124.963 118.600 -0.450 0.000 2.355 471 c HA 0.681 5.249 4.570 -0.002 0.000 0.332 471 c C 0.004 173.607 174.090 -0.811 0.000 1.255 471 c CA -0.809 55.221 56.329 -0.499 0.000 1.792 471 c CB 1.204 43.555 42.510 -0.265 0.000 2.300 471 c HN 0.777 nan 8.230 nan 0.000 0.515 472 R N 2.961 123.075 120.500 -0.642 0.000 2.637 472 R HA 0.505 4.844 4.340 -0.002 0.000 0.291 472 R C -2.756 173.390 176.300 -0.256 0.000 0.963 472 R CA -1.449 54.347 56.100 -0.507 0.000 0.901 472 R CB 2.008 32.060 30.300 -0.415 0.000 1.160 472 R HN 0.513 nan 8.270 nan 0.000 0.457 473 P HA 0.080 nan 4.420 nan 0.000 0.276 473 P C -0.287 176.965 177.300 -0.080 0.000 1.230 473 P CA -0.244 62.793 63.100 -0.105 0.000 0.776 473 P CB 1.137 32.787 31.700 -0.083 0.000 0.888 474 K N 1.491 121.856 120.400 -0.058 0.000 2.211 474 K HA -0.034 4.284 4.320 -0.002 0.000 0.204 474 K C 0.921 177.505 176.600 -0.026 0.000 1.047 474 K CA 1.221 57.483 56.287 -0.042 0.000 0.935 474 K CB -0.266 32.214 32.500 -0.032 0.000 0.728 474 K HN 0.641 nan 8.250 nan 0.000 0.452 475 S N -0.902 114.786 115.700 -0.019 0.000 2.632 475 S HA 0.601 5.070 4.470 -0.002 0.000 0.289 475 S C -2.924 171.675 174.600 -0.001 0.000 1.115 475 S CA -2.038 56.161 58.200 -0.001 0.000 0.889 475 S CB 1.820 65.027 63.200 0.011 0.000 1.116 475 S HN -0.229 nan 8.310 nan 0.000 0.486 476 P HA 0.211 nan 4.420 nan 0.000 0.262 476 P C -1.166 176.141 177.300 0.011 0.000 1.182 476 P CA -0.146 62.962 63.100 0.014 0.000 0.761 476 P CB 0.262 32.056 31.700 0.156 0.000 0.795 477 V N 5.559 125.402 119.914 -0.119 0.000 2.384 477 V HA 0.377 4.495 4.120 -0.002 0.000 0.287 477 V C -0.576 175.412 176.094 -0.176 0.000 1.020 477 V CA -0.294 61.965 62.300 -0.068 0.000 0.850 477 V CB 0.469 32.254 31.823 -0.063 0.000 0.987 477 V HN 0.425 nan 8.190 nan 0.000 0.436 478 Y N 3.230 123.560 120.300 0.050 0.000 2.477 478 Y HA 0.743 5.292 4.550 -0.003 0.000 0.347 478 Y C -0.002 175.939 175.900 0.067 0.000 0.981 478 Y CA -0.957 57.187 58.100 0.074 0.000 1.033 478 Y CB 2.413 40.904 38.460 0.052 0.000 1.245 478 Y HN 0.542 nan 8.280 nan 0.000 0.455 479 V N -0.278 119.793 119.914 0.263 0.000 3.102 479 V HA 1.131 5.250 4.120 -0.002 0.000 0.312 479 V C -0.259 175.933 176.094 0.163 0.000 1.135 479 V CA -0.255 62.159 62.300 0.189 0.000 1.022 479 V CB 1.596 33.538 31.823 0.198 0.000 1.056 479 V HN 1.089 nan 8.190 nan 0.000 0.436 480 G N 0.896 109.768 108.800 0.119 0.000 2.336 480 G HA2 0.188 4.146 3.960 -0.002 0.000 0.286 480 G HA3 0.188 4.146 3.960 -0.002 0.000 0.286 480 G C -1.358 173.585 174.900 0.070 0.000 1.269 480 G CA -0.474 44.672 45.100 0.075 0.000 0.873 480 G HN 1.076 nan 8.290 nan 0.000 0.494 481 N N 0.906 119.633 118.700 0.046 0.000 2.434 481 N HA 0.418 5.157 4.740 -0.002 0.000 0.268 481 N C 1.378 176.918 175.510 0.050 0.000 1.256 481 N CA 1.980 55.058 53.050 0.045 0.000 0.914 481 N CB 0.374 38.877 38.487 0.027 0.000 1.088 481 N HN 2.049 nan 8.380 nan 0.000 0.478 482 G N 1.917 110.758 108.800 0.070 0.000 2.234 482 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.235 482 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.235 482 G C -0.383 174.569 174.900 0.088 0.000 0.997 482 G CA 0.332 45.475 45.100 0.073 0.000 0.623 482 G HN 0.602 nan 8.290 nan 0.000 0.514 483 V N 3.729 123.695 119.914 0.087 0.000 2.444 483 V HA 0.714 4.833 4.120 -0.002 0.000 0.294 483 V C 0.172 176.329 176.094 0.105 0.000 1.022 483 V CA -0.395 61.940 62.300 0.059 0.000 0.850 483 V CB 1.445 33.296 31.823 0.046 0.000 0.992 483 V HN 0.687 nan 8.190 nan 0.000 0.426 484 H N 3.073 122.183 119.070 0.067 0.000 2.894 484 H HA 0.936 5.491 4.556 -0.003 0.000 0.368 484 H C -0.987 174.380 175.328 0.064 0.000 1.181 484 H CA -0.944 55.145 56.048 0.069 0.000 1.146 484 H CB 2.577 32.374 29.762 0.059 0.000 1.839 484 H HN 0.704 nan 8.280 nan 0.000 0.557 485 A N 1.455 124.367 122.820 0.154 0.000 2.454 485 A HA 0.408 4.727 4.320 -0.002 0.000 0.302 485 A C -1.136 176.554 177.584 0.177 0.000 1.079 485 A CA -0.872 51.218 52.037 0.089 0.000 0.731 485 A CB 1.742 20.769 19.000 0.045 0.000 1.299 485 A HN 0.798 nan 8.150 nan 0.000 0.413 486 N N 0.719 119.500 118.700 0.135 0.000 2.479 486 N HA 0.465 5.203 4.740 -0.002 0.000 0.261 486 N C -1.348 174.187 175.510 0.042 0.000 0.979 486 N CA -0.400 52.720 53.050 0.116 0.000 0.930 486 N CB 1.097 39.674 38.487 0.150 0.000 1.172 486 N HN 0.569 nan 8.380 nan 0.000 0.499 487 L N 4.073 125.290 121.223 -0.010 0.000 2.278 487 L HA 0.345 4.684 4.340 -0.002 0.000 0.287 487 L C -0.855 175.962 176.870 -0.088 0.000 1.072 487 L CA -0.301 54.491 54.840 -0.081 0.000 0.819 487 L CB -0.079 41.907 42.059 -0.121 0.000 1.176 487 L HN 0.689 nan 8.230 nan 0.000 0.435 488 H N 4.054 122.940 119.070 -0.308 0.000 2.623 488 H HA 0.549 5.104 4.556 -0.002 0.000 0.299 488 H C -1.236 173.921 175.328 -0.285 0.000 1.052 488 H CA -0.639 55.225 56.048 -0.306 0.000 1.231 488 H CB 0.898 30.356 29.762 -0.506 0.000 1.389 488 H HN 0.457 nan 8.280 nan 0.000 0.469 489 V N 4.622 124.230 119.914 -0.509 0.000 2.432 489 V HA 0.559 4.677 4.120 -0.002 0.000 0.275 489 V C 0.314 176.082 176.094 -0.543 0.000 1.043 489 V CA -0.274 61.737 62.300 -0.482 0.000 0.925 489 V CB 0.861 32.407 31.823 -0.462 0.000 0.985 489 V HN 0.957 nan 8.190 nan 0.000 0.466 490 A N 5.414 127.995 122.820 -0.398 0.000 2.318 490 A HA 0.884 5.203 4.320 -0.002 0.000 0.324 490 A C -1.075 176.371 177.584 -0.230 0.000 1.170 490 A CA -0.323 51.603 52.037 -0.186 0.000 0.810 490 A CB 0.612 19.629 19.000 0.028 0.000 1.198 490 A HN 0.573 nan 8.150 nan 0.000 0.484 491 F N 0.303 120.297 119.950 0.073 0.000 2.538 491 F HA 0.549 5.075 4.527 -0.003 0.000 0.325 491 F C 0.258 176.101 175.800 0.071 0.000 1.066 491 F CA -0.252 57.768 58.000 0.032 0.000 0.946 491 F CB 2.109 41.088 39.000 -0.034 0.000 1.199 491 F HN 0.748 nan 8.300 nan 0.000 0.473 492 H N 1.305 120.492 119.070 0.195 0.000 2.589 492 H HA 0.589 5.143 4.556 -0.002 0.000 0.351 492 H C -1.142 174.168 175.328 -0.029 0.000 1.074 492 H CA -0.796 55.292 56.048 0.067 0.000 1.203 492 H CB 1.069 30.861 29.762 0.052 0.000 1.558 492 H HN 0.551 nan 8.280 nan 0.000 0.522 493 R N 3.519 123.532 120.500 -0.812 0.000 2.215 493 R HA 0.240 4.579 4.340 -0.002 0.000 0.336 493 R C 0.270 176.092 176.300 -0.796 0.000 0.996 493 R CA -0.174 55.505 56.100 -0.701 0.000 0.847 493 R CB 1.057 30.936 30.300 -0.701 0.000 1.127 493 R HN 0.693 nan 8.270 nan 0.000 0.465 494 S N 0.438 115.886 115.700 -0.420 0.000 2.496 494 S HA -0.025 4.443 4.470 -0.002 0.000 0.224 494 S C 0.436 174.982 174.600 -0.091 0.000 0.996 494 S CA 0.489 58.619 58.200 -0.118 0.000 0.927 494 S CB 0.141 63.389 63.200 0.079 0.000 0.774 494 S HN 0.748 nan 8.310 nan 0.000 0.524 495 S N -0.855 114.759 115.700 -0.143 0.000 2.638 495 S HA 0.453 4.921 4.470 -0.002 0.000 0.274 495 S C 0.226 174.749 174.600 -0.128 0.000 1.157 495 S CA -0.697 57.447 58.200 -0.094 0.000 0.826 495 S CB 1.459 64.625 63.200 -0.056 0.000 1.139 495 S HN -0.091 nan 8.310 nan 0.000 0.474 496 S N 0.177 115.836 115.700 -0.068 0.000 2.561 496 S HA 0.114 4.583 4.470 -0.002 0.000 0.225 496 S C 0.573 175.137 174.600 -0.061 0.000 0.977 496 S CA 0.081 58.252 58.200 -0.048 0.000 0.926 496 S CB -0.393 62.810 63.200 0.006 0.000 0.769 496 S HN 0.698 nan 8.310 nan 0.000 0.533 497 E N 2.356 122.514 120.200 -0.069 0.000 2.376 497 E HA 0.023 4.371 4.350 -0.002 0.000 0.266 497 E C -0.422 176.086 176.600 -0.155 0.000 1.009 497 E CA 0.085 56.448 56.400 -0.063 0.000 0.902 497 E CB 0.453 30.143 29.700 -0.017 0.000 0.972 497 E HN 0.273 nan 8.360 nan 0.000 0.439 498 K N 3.732 124.012 120.400 -0.200 0.000 2.382 498 K HA 0.132 4.450 4.320 -0.002 0.000 0.275 498 K C 0.224 176.456 176.600 -0.614 0.000 1.009 498 K CA -0.075 56.007 56.287 -0.342 0.000 0.970 498 K CB 0.615 32.946 32.500 -0.281 0.000 0.934 498 K HN 0.481 nan 8.250 nan 0.000 0.479 499 I N 2.997 123.314 120.570 -0.421 0.000 2.588 499 I HA -0.028 4.140 4.170 -0.002 0.000 0.283 499 I C 0.422 176.281 176.117 -0.430 0.000 1.119 499 I CA 0.148 61.240 61.300 -0.347 0.000 1.419 499 I CB 0.295 38.167 38.000 -0.213 0.000 1.394 499 I HN 0.513 nan 8.210 nan 0.000 0.562 500 H N 2.640 121.694 119.070 -0.027 0.000 2.595 500 H HA 0.173 4.727 4.556 -0.003 0.000 0.346 500 H C 0.110 175.435 175.328 -0.004 0.000 1.181 500 H CA -0.659 55.381 56.048 -0.013 0.000 1.242 500 H CB 1.379 31.134 29.762 -0.012 0.000 1.652 500 H HN 0.442 nan 8.280 nan 0.000 0.548 501 S N 1.792 117.576 115.700 0.141 0.000 3.944 501 S HA -0.032 4.437 4.470 -0.002 0.000 0.215 501 S C 0.518 175.155 174.600 0.062 0.000 1.220 501 S CA 0.743 58.989 58.200 0.077 0.000 0.950 501 S CB -1.080 62.158 63.200 0.063 0.000 1.615 501 S HN 0.871 nan 8.310 nan 0.000 0.466 502 N N 1.190 119.925 118.700 0.058 0.000 2.466 502 N HA -0.119 4.619 4.740 -0.002 0.000 0.331 502 N C 0.611 176.144 175.510 0.038 0.000 1.149 502 N CA 0.003 53.078 53.050 0.042 0.000 2.034 502 N CB -0.544 37.965 38.487 0.037 0.000 2.182 502 N HN 0.352 nan 8.380 nan 0.000 1.142 503 E N 1.831 122.059 120.200 0.046 0.000 2.005 503 E HA 0.020 4.368 4.350 -0.002 0.000 0.198 503 E C 0.790 177.397 176.600 0.012 0.000 1.010 503 E CA 0.912 57.327 56.400 0.026 0.000 0.825 503 E CB 0.079 29.786 29.700 0.011 0.000 0.769 503 E HN 0.435 nan 8.360 nan 0.000 0.456 504 I N 2.420 122.998 120.570 0.014 0.000 2.648 504 I HA -0.117 4.051 4.170 -0.002 0.000 0.284 504 I C 1.954 178.099 176.117 0.046 0.000 1.153 504 I CA -0.020 61.298 61.300 0.029 0.000 1.426 504 I CB 1.120 39.164 38.000 0.073 0.000 1.381 504 I HN 0.144 nan 8.210 nan 0.000 0.571 505 S N 4.069 119.795 115.700 0.043 0.000 2.365 505 S HA -0.139 4.330 4.470 -0.002 0.000 0.225 505 S C 0.804 175.425 174.600 0.035 0.000 1.039 505 S CA 1.093 59.314 58.200 0.035 0.000 1.033 505 S CB -0.334 62.885 63.200 0.030 0.000 0.887 505 S HN 0.831 nan 8.310 nan 0.000 0.447 506 S N 0.877 116.611 115.700 0.057 0.000 2.776 506 S HA 0.510 4.979 4.470 -0.002 0.000 0.292 506 S C -1.064 173.498 174.600 -0.063 0.000 1.187 506 S CA -0.226 57.976 58.200 0.004 0.000 0.834 506 S CB 1.381 64.567 63.200 -0.024 0.000 1.199 506 S HN 0.338 nan 8.310 nan 0.000 0.514 507 D N 0.119 120.358 120.400 -0.268 0.000 2.501 507 D HA 0.272 4.910 4.640 -0.002 0.000 0.226 507 D C 0.117 175.760 176.300 -1.095 0.000 1.198 507 D CA -0.090 53.432 54.000 -0.797 0.000 0.830 507 D CB -0.213 40.352 40.800 -0.392 0.000 1.014 507 D HN 0.612 nan 8.370 nan 0.000 0.496 508 S N -0.832 114.494 115.700 -0.624 0.000 2.579 508 S HA 0.643 5.111 4.470 -0.002 0.000 0.272 508 S C -0.667 173.892 174.600 -0.068 0.000 1.141 508 S CA -0.969 56.925 58.200 -0.511 0.000 0.843 508 S CB 1.633 64.227 63.200 -1.011 0.000 1.122 508 S HN 0.105 nan 8.310 nan 0.000 0.468 509 I N 1.266 121.788 120.570 -0.081 0.000 2.412 509 I HA 0.570 4.738 4.170 -0.002 0.000 0.296 509 I C 0.467 176.412 176.117 -0.286 0.000 0.987 509 I CA -0.635 60.622 61.300 -0.071 0.000 1.180 509 I CB 1.835 39.810 38.000 -0.042 0.000 1.340 509 I HN 0.958 nan 8.210 nan 0.000 0.455 510 G N 5.989 114.655 108.800 -0.224 0.000 2.522 510 G HA2 0.506 4.464 3.960 -0.002 0.000 0.318 510 G HA3 0.506 4.464 3.960 -0.002 0.000 0.318 510 G C -0.700 174.064 174.900 -0.227 0.000 1.192 510 G CA -0.266 44.669 45.100 -0.274 0.000 0.988 510 G HN 0.333 nan 8.290 nan 0.000 0.480 511 V N 3.639 123.377 119.914 -0.292 0.000 2.498 511 V HA 0.270 4.388 4.120 -0.002 0.000 0.279 511 V C -0.210 175.730 176.094 -0.257 0.000 1.048 511 V CA -0.600 61.549 62.300 -0.251 0.000 0.967 511 V CB 1.364 33.011 31.823 -0.294 0.000 0.988 511 V HN 0.452 nan 8.190 nan 0.000 0.473 512 L N 5.018 126.128 121.223 -0.187 0.000 2.296 512 L HA 0.681 5.019 4.340 -0.002 0.000 0.286 512 L C 0.749 177.471 176.870 -0.246 0.000 1.023 512 L CA 0.548 55.276 54.840 -0.188 0.000 0.812 512 L CB 0.975 42.984 42.059 -0.084 0.000 1.223 512 L HN 0.726 nan 8.230 nan 0.000 0.421 513 G N 2.169 110.757 108.800 -0.353 0.000 2.882 513 G HA2 0.234 4.192 3.960 -0.002 0.000 0.164 513 G HA3 0.234 4.192 3.960 -0.002 0.000 0.164 513 G C -0.445 174.422 174.900 -0.054 0.000 1.429 513 G CA -0.270 44.621 45.100 -0.349 0.000 1.059 513 G HN 0.506 nan 8.290 nan 0.000 0.581 514 Y N -0.615 119.799 120.300 0.190 0.000 2.459 514 Y HA 0.426 4.975 4.550 -0.003 0.000 0.349 514 Y C 0.523 176.466 175.900 0.071 0.000 1.266 514 Y CA -0.937 57.236 58.100 0.122 0.000 1.483 514 Y CB 0.351 38.897 38.460 0.143 0.000 1.362 514 Y HN 0.498 nan 8.280 nan 0.000 0.628 515 Q N 2.580 122.579 119.800 0.331 0.000 2.271 515 Q HA 0.361 4.700 4.340 -0.002 0.000 0.258 515 Q C -1.602 174.554 176.000 0.260 0.000 0.936 515 Q CA -1.037 54.890 55.803 0.207 0.000 0.909 515 Q CB 0.935 29.740 28.738 0.111 0.000 1.253 515 Q HN 0.843 nan 8.270 nan 0.000 0.440 516 K N 2.347 122.875 120.400 0.212 0.000 2.358 516 K HA 0.358 4.677 4.320 -0.002 0.000 0.260 516 K C -0.826 175.828 176.600 0.089 0.000 0.956 516 K CA -0.791 55.600 56.287 0.172 0.000 0.834 516 K CB 1.562 34.199 32.500 0.229 0.000 1.102 516 K HN 0.347 nan 8.250 nan 0.000 0.431 517 T N 2.397 116.990 114.554 0.066 0.000 4.309 517 T HA 0.059 4.407 4.350 -0.002 0.000 0.242 517 T C 0.265 174.989 174.700 0.041 0.000 1.142 517 T CA -0.326 61.802 62.100 0.046 0.000 1.042 517 T CB -0.393 68.502 68.868 0.045 0.000 1.366 517 T HN 0.412 nan 8.240 nan 0.000 0.942 518 V N 1.438 121.371 119.914 0.032 0.000 3.262 518 V HA 0.271 4.389 4.120 -0.002 0.000 0.313 518 V C 0.981 177.058 176.094 -0.028 0.000 1.070 518 V CA -0.370 61.942 62.300 0.019 0.000 1.049 518 V CB 1.405 33.245 31.823 0.029 0.000 1.157 518 V HN 0.772 nan 8.190 nan 0.000 0.454 519 D N 1.678 122.051 120.400 -0.046 0.000 2.782 519 D HA -0.301 4.337 4.640 -0.002 0.000 0.230 519 D C 0.803 176.839 176.300 -0.439 0.000 1.165 519 D CA 1.968 55.867 54.000 -0.168 0.000 0.664 519 D CB -1.290 39.398 40.800 -0.186 0.000 1.056 519 D HN 1.376 nan 8.370 nan 0.000 0.423 520 H N -5.534 113.546 119.070 0.015 0.000 3.284 520 H HA -0.226 4.329 4.556 -0.003 0.000 0.257 520 H C -0.597 174.738 175.328 0.011 0.000 1.091 520 H CA 1.667 57.723 56.048 0.013 0.000 1.190 520 H CB -2.205 27.563 29.762 0.010 0.000 1.268 520 H HN 0.219 nan 8.280 nan 0.000 0.322 521 T N 1.563 116.030 114.554 -0.145 0.000 2.892 521 T HA 0.322 4.671 4.350 -0.002 0.000 0.311 521 T C -0.104 174.568 174.700 -0.048 0.000 1.033 521 T CA -0.651 61.393 62.100 -0.093 0.000 0.991 521 T CB 1.134 69.901 68.868 -0.168 0.000 0.981 521 T HN 0.593 nan 8.240 nan 0.000 0.457 522 K N 2.120 122.514 120.400 -0.010 0.000 2.451 522 K HA 0.573 4.892 4.320 -0.002 0.000 0.280 522 K C -0.507 176.086 176.600 -0.012 0.000 1.020 522 K CA -0.526 55.763 56.287 0.003 0.000 1.008 522 K CB 0.875 33.385 32.500 0.017 0.000 0.917 522 K HN 0.280 nan 8.250 nan 0.000 0.478 523 V N 1.998 121.911 119.914 -0.001 0.000 3.147 523 V HA 0.284 4.402 4.120 -0.002 0.000 0.306 523 V C -1.270 174.818 176.094 -0.010 0.000 1.209 523 V CA -1.055 61.233 62.300 -0.020 0.000 1.023 523 V CB 2.474 34.282 31.823 -0.025 0.000 1.059 523 V HN 1.027 nan 8.190 nan 0.000 0.435 524 N N 1.478 120.148 118.700 -0.050 0.000 2.482 524 N HA 0.327 5.065 4.740 -0.002 0.000 0.279 524 N C -0.611 174.831 175.510 -0.114 0.000 1.182 524 N CA -0.306 52.699 53.050 -0.076 0.000 0.969 524 N CB 1.719 40.143 38.487 -0.105 0.000 1.201 524 N HN 0.639 nan 8.380 nan 0.000 0.523 525 S N 0.462 116.020 115.700 -0.236 0.000 2.531 525 S HA 0.044 4.513 4.470 -0.002 0.000 0.279 525 S C -0.169 174.354 174.600 -0.129 0.000 1.305 525 S CA -0.165 57.898 58.200 -0.228 0.000 1.058 525 S CB 0.143 63.030 63.200 -0.521 0.000 0.899 525 S HN 0.424 nan 8.310 nan 0.000 0.493 526 K N 4.861 125.267 120.400 0.010 0.000 2.244 526 K HA 0.526 4.845 4.320 -0.002 0.000 0.260 526 K C -1.429 175.103 176.600 -0.114 0.000 0.951 526 K CA -0.646 55.582 56.287 -0.098 0.000 0.826 526 K CB 0.695 33.126 32.500 -0.116 0.000 1.108 526 K HN 0.661 nan 8.250 nan 0.000 0.433 527 L N 3.324 124.345 121.223 -0.337 0.000 2.345 527 L HA 0.361 4.700 4.340 -0.002 0.000 0.274 527 L C -0.706 175.622 176.870 -0.903 0.000 0.999 527 L CA -0.741 53.730 54.840 -0.615 0.000 0.849 527 L CB 1.866 43.748 42.059 -0.294 0.000 1.220 527 L HN 0.548 nan 8.230 nan 0.000 0.422 528 S N 4.334 119.129 115.700 -1.510 0.000 2.525 528 S HA 0.687 5.155 4.470 -0.002 0.000 0.290 528 S C -0.473 173.613 174.600 -0.858 0.000 1.152 528 S CA -0.695 56.870 58.200 -1.058 0.000 1.072 528 S CB 1.909 64.503 63.200 -1.009 0.000 1.027 528 S HN 0.270 nan 8.310 nan 0.000 0.500 529 L N 3.347 124.119 121.223 -0.753 0.000 2.343 529 L HA 0.517 4.855 4.340 -0.002 0.000 0.278 529 L C -1.103 175.582 176.870 -0.308 0.000 0.996 529 L CA -0.319 54.197 54.840 -0.540 0.000 0.831 529 L CB 0.453 41.872 42.059 -1.067 0.000 1.232 529 L HN 0.591 nan 8.230 nan 0.000 0.413 530 F N 4.543 124.499 119.950 0.009 0.000 2.410 530 F HA 0.520 5.045 4.527 -0.002 0.000 0.348 530 F C 0.490 176.360 175.800 0.116 0.000 1.106 530 F CA -0.509 57.391 58.000 -0.168 0.000 1.163 530 F CB 0.806 39.318 39.000 -0.813 0.000 1.129 530 F HN 0.335 nan 8.300 nan 0.000 0.516 531 F N -0.803 119.267 119.950 0.199 0.000 2.618 531 F HA 0.842 5.368 4.527 -0.002 0.000 0.332 531 F C -0.985 174.811 175.800 -0.006 0.000 1.061 531 F CA -1.515 56.484 58.000 -0.002 0.000 0.974 531 F CB 1.144 40.100 39.000 -0.072 0.000 1.310 531 F HN 0.386 nan 8.300 nan 0.000 0.491 532 E N 1.287 121.619 120.200 0.220 0.000 2.248 532 E HA 0.444 4.792 4.350 -0.002 0.000 0.267 532 E C -1.239 175.458 176.600 0.162 0.000 0.877 532 E CA -0.986 55.506 56.400 0.153 0.000 0.759 532 E CB 2.667 32.409 29.700 0.070 0.000 1.182 532 E HN 0.366 nan 8.360 nan 0.000 0.418 533 I N 2.734 123.385 120.570 0.136 0.000 2.365 533 I HA 0.346 4.514 4.170 -0.002 0.000 0.291 533 I C 0.228 176.362 176.117 0.028 0.000 1.004 533 I CA -0.149 61.182 61.300 0.052 0.000 1.311 533 I CB 0.444 38.459 38.000 0.024 0.000 1.401 533 I HN 0.452 nan 8.210 nan 0.000 0.491 534 K N 3.062 123.471 120.400 0.015 0.000 2.469 534 K HA 0.710 5.028 4.320 -0.002 0.000 0.268 534 K C -0.612 176.005 176.600 0.028 0.000 1.027 534 K CA -0.721 55.579 56.287 0.022 0.000 0.893 534 K CB 2.266 34.781 32.500 0.024 0.000 1.460 534 K HN 0.654 nan 8.250 nan 0.000 0.449 535 S N 0.000 115.717 115.700 0.029 0.000 2.498 535 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 535 S CA 0.000 58.221 58.200 0.035 0.000 1.107 535 S CB 0.000 63.233 63.200 0.056 0.000 0.593 535 S HN 0.000 nan 8.310 nan 0.000 0.517