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 3lg0_1_B DATA FIRST_RESID 8 DATA SEQUENCE KSSQDYMNNE LTYGAHNYDP IPVVLKRGKG VFVYDIEDRR YYDFLSAYSS DATA SEQUENCE VNQGHCHPDI LNAMINQAKK LTICSRAFFS DSLGVCERYL TNLFGYDKVL DATA SEQUENCE MMNTGAEASE TAYKLCRKWG YEVKKIPENS AKIIVCNNNF XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXFVPNFLKV PYDDLEALEK ELQDPNVCAF IVEPVQGEAG DATA SEQUENCE VIVPSDSYFP GVASLCKKYN VLFVADEVQT GLGRTGKLLC THHYGVKPDV DATA SEQUENCE ILLGKALSGG HYPISAILAN DDVMLVLKPG EHGSTYGGNP LAAAICVEAL DATA SEQUENCE KVLINEKLCE NADKLGAPFL QNLKEQLKDS KVVREVRGKG LLCAIEFKND DATA SEQUENCE LVNVWDICLK FKENGLITRS VHDKTVRLTP PLCITKEQLD ECTEIIVKTV DATA SEQUENCE KFFDDNL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.630 176.600 0.050 0.000 0.988 8 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 8 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 9 S N -0.378 115.353 115.700 0.052 0.000 2.681 9 S HA 0.451 4.911 4.470 -0.017 0.000 0.299 9 S C 1.252 175.981 174.600 0.216 0.000 1.113 9 S CA -0.538 57.734 58.200 0.120 0.000 1.013 9 S CB 1.871 65.113 63.200 0.070 0.000 1.076 9 S HN 0.323 nan 8.310 nan 0.000 0.534 10 S N 0.856 116.683 115.700 0.212 0.000 2.378 10 S HA -0.263 4.196 4.470 -0.017 0.000 0.229 10 S C 1.971 176.683 174.600 0.187 0.000 1.052 10 S CA 2.152 60.482 58.200 0.216 0.000 1.084 10 S CB -0.769 62.498 63.200 0.113 0.000 0.950 10 S HN 0.817 nan 8.310 nan 0.000 0.440 11 Q N 1.316 121.184 119.800 0.114 0.000 2.133 11 Q HA -0.190 4.140 4.340 -0.017 0.000 0.208 11 Q C 1.501 177.541 176.000 0.066 0.000 0.991 11 Q CA 2.010 57.859 55.803 0.078 0.000 0.867 11 Q CB -0.560 28.208 28.738 0.051 0.000 0.911 11 Q HN 0.462 nan 8.270 nan 0.000 0.417 12 D N -1.424 119.001 120.400 0.042 0.000 2.144 12 D HA -0.164 4.466 4.640 -0.017 0.000 0.199 12 D C 1.662 177.930 176.300 -0.053 0.000 0.984 12 D CA 1.120 55.097 54.000 -0.039 0.000 0.834 12 D CB -0.285 40.437 40.800 -0.130 0.000 0.955 12 D HN 0.376 nan 8.370 nan 0.000 0.465 13 Y N 0.577 120.899 120.300 0.037 0.000 2.163 13 Y HA -0.077 4.463 4.550 -0.017 0.000 0.288 13 Y C 2.642 178.569 175.900 0.045 0.000 1.136 13 Y CA 0.960 59.086 58.100 0.042 0.000 1.147 13 Y CB -0.318 38.162 38.460 0.033 0.000 0.987 13 Y HN -0.096 nan 8.280 nan 0.000 0.509 14 M N -0.401 119.313 119.600 0.190 0.000 2.159 14 M HA -0.239 4.231 4.480 -0.017 0.000 0.263 14 M C 1.658 178.002 176.300 0.073 0.000 1.063 14 M CA 1.426 56.795 55.300 0.115 0.000 1.110 14 M CB -0.353 32.300 32.600 0.087 0.000 1.374 14 M HN 0.232 nan 8.290 nan 0.000 0.411 15 N N 0.592 119.323 118.700 0.052 0.000 2.188 15 N HA -0.143 4.587 4.740 -0.017 0.000 0.184 15 N C 1.385 176.911 175.510 0.027 0.000 1.018 15 N CA 1.246 54.309 53.050 0.022 0.000 0.858 15 N CB -0.698 37.793 38.487 0.006 0.000 0.989 15 N HN 0.363 nan 8.380 nan 0.000 0.426 16 N N 1.297 120.033 118.700 0.059 0.000 2.084 16 N HA -0.113 4.617 4.740 -0.017 0.000 0.190 16 N C 1.373 176.988 175.510 0.174 0.000 1.030 16 N CA 1.162 54.285 53.050 0.121 0.000 0.849 16 N CB 0.015 38.575 38.487 0.122 0.000 1.012 16 N HN 0.272 nan 8.380 nan 0.000 0.423 17 E N -0.259 120.037 120.200 0.160 0.000 2.153 17 E HA -0.134 4.205 4.350 -0.017 0.000 0.194 17 E C 1.918 178.612 176.600 0.156 0.000 0.988 17 E CA 0.667 57.169 56.400 0.170 0.000 0.811 17 E CB -0.095 29.693 29.700 0.146 0.000 0.746 17 E HN 0.435 nan 8.360 nan 0.000 0.466 18 L N 0.593 121.876 121.223 0.100 0.000 2.141 18 L HA -0.154 4.176 4.340 -0.017 0.000 0.209 18 L C 2.846 179.826 176.870 0.184 0.000 1.094 18 L CA 1.556 56.472 54.840 0.127 0.000 0.763 18 L CB -0.400 41.652 42.059 -0.013 0.000 0.908 18 L HN 0.275 nan 8.230 nan 0.000 0.437 19 T N -3.987 110.548 114.554 -0.032 0.000 2.937 19 T HA -0.125 4.214 4.350 -0.017 0.000 0.260 19 T C 1.432 175.933 174.700 -0.331 0.000 1.051 19 T CA 0.859 62.797 62.100 -0.269 0.000 1.141 19 T CB -0.255 68.266 68.868 -0.579 0.000 0.879 19 T HN 0.226 nan 8.240 nan 0.000 0.459 20 Y N 1.380 121.722 120.300 0.071 0.000 2.442 20 Y HA 0.564 5.104 4.550 -0.017 0.000 0.250 20 Y C 1.535 177.465 175.900 0.050 0.000 1.113 20 Y CA -0.983 57.145 58.100 0.046 0.000 1.273 20 Y CB 0.242 38.725 38.460 0.039 0.000 1.138 20 Y HN 0.407 nan 8.280 nan 0.000 0.522 21 G N 0.039 108.963 108.800 0.206 0.000 2.432 21 G HA2 0.599 4.549 3.960 -0.017 0.000 0.331 21 G HA3 0.599 4.549 3.960 -0.017 0.000 0.331 21 G C -0.564 174.421 174.900 0.142 0.000 1.170 21 G CA -0.452 44.750 45.100 0.169 0.000 0.943 21 G HN 0.235 nan 8.290 nan 0.000 0.483 22 A N 0.228 123.110 122.820 0.102 0.000 2.507 22 A HA 0.273 4.583 4.320 -0.017 0.000 0.235 22 A C 0.271 177.971 177.584 0.192 0.000 1.070 22 A CA -0.009 52.058 52.037 0.049 0.000 0.768 22 A CB -0.089 18.935 19.000 0.040 0.000 1.011 22 A HN 0.864 nan 8.150 nan 0.000 0.502 23 H N 1.490 120.573 119.070 0.021 0.000 2.655 23 H HA 0.042 4.588 4.556 -0.017 0.000 0.309 23 H C 0.594 175.909 175.328 -0.021 0.000 1.180 23 H CA -0.090 55.969 56.048 0.017 0.000 1.087 23 H CB 0.134 29.897 29.762 0.000 0.000 1.494 23 H HN 0.790 nan 8.280 nan 0.000 0.515 24 N N 0.071 118.803 118.700 0.054 0.000 2.336 24 N HA -0.077 4.653 4.740 -0.017 0.000 0.189 24 N C -0.424 174.855 175.510 -0.385 0.000 1.113 24 N CA 0.194 53.138 53.050 -0.177 0.000 0.858 24 N CB 0.185 38.502 38.487 -0.283 0.000 0.970 24 N HN 0.285 nan 8.380 nan 0.000 0.471 25 Y N -0.225 120.108 120.300 0.055 0.000 2.562 25 Y HA 0.423 4.962 4.550 -0.017 0.000 0.343 25 Y C -0.468 175.456 175.900 0.041 0.000 1.025 25 Y CA -1.367 56.761 58.100 0.047 0.000 1.082 25 Y CB 1.681 40.174 38.460 0.055 0.000 1.264 25 Y HN -0.159 nan 8.280 nan 0.000 0.478 26 D N 2.067 122.609 120.400 0.237 0.000 2.607 26 D HA 0.356 4.986 4.640 -0.017 0.000 0.318 26 D C -2.800 173.667 176.300 0.278 0.000 1.212 26 D CA -1.885 52.206 54.000 0.152 0.000 0.861 26 D CB 0.354 41.168 40.800 0.023 0.000 1.064 26 D HN 0.137 nan 8.370 nan 0.000 0.500 27 P HA 0.239 nan 4.420 nan 0.000 0.274 27 P C 0.182 177.666 177.300 0.306 0.000 1.237 27 P CA -0.712 62.528 63.100 0.233 0.000 0.793 27 P CB 0.844 32.615 31.700 0.119 0.000 0.977 28 I N 2.856 123.495 120.570 0.115 0.000 2.710 28 I HA -0.000 4.160 4.170 -0.017 0.000 0.286 28 I C -1.683 174.415 176.117 -0.031 0.000 1.181 28 I CA -1.933 59.303 61.300 -0.107 0.000 1.430 28 I CB -0.339 37.503 38.000 -0.263 0.000 1.367 28 I HN 0.237 nan 8.210 nan 0.000 0.577 29 P HA 0.126 nan 4.420 nan 0.000 0.235 29 P C -0.440 176.829 177.300 -0.051 0.000 1.765 29 P CA 0.251 63.357 63.100 0.009 0.000 1.034 29 P CB 0.082 31.810 31.700 0.045 0.000 1.984 30 V N 2.233 122.089 119.914 -0.097 0.000 2.709 30 V HA 0.384 4.493 4.120 -0.017 0.000 0.308 30 V C -0.773 175.249 176.094 -0.120 0.000 1.062 30 V CA -0.981 61.228 62.300 -0.152 0.000 0.901 30 V CB 2.742 34.355 31.823 -0.350 0.000 1.003 30 V HN -0.143 nan 8.190 nan 0.000 0.425 31 V N 8.071 127.930 119.914 -0.093 0.000 2.313 31 V HA 0.446 4.556 4.120 -0.017 0.000 0.278 31 V C 0.037 176.043 176.094 -0.145 0.000 1.017 31 V CA -0.447 61.782 62.300 -0.118 0.000 0.823 31 V CB 1.075 32.827 31.823 -0.119 0.000 1.010 31 V HN 0.689 nan 8.190 nan 0.000 0.443 32 L N 5.261 126.396 121.223 -0.147 0.000 2.350 32 L HA 0.513 4.843 4.340 -0.017 0.000 0.275 32 L C 1.094 177.883 176.870 -0.134 0.000 1.099 32 L CA -0.297 54.474 54.840 -0.115 0.000 0.808 32 L CB 1.023 43.011 42.059 -0.119 0.000 1.149 32 L HN 0.757 nan 8.230 nan 0.000 0.442 33 K N 1.490 121.840 120.400 -0.083 0.000 2.491 33 K HA 0.292 4.602 4.320 -0.017 0.000 0.211 33 K C 0.379 176.958 176.600 -0.036 0.000 1.210 33 K CA -0.454 55.780 56.287 -0.088 0.000 1.003 33 K CB 1.100 33.542 32.500 -0.097 0.000 1.009 33 K HN 0.546 nan 8.250 nan 0.000 0.577 34 R N 0.266 120.774 120.500 0.014 0.000 2.604 34 R HA 0.459 4.789 4.340 -0.017 0.000 0.270 34 R C -1.628 174.723 176.300 0.085 0.000 1.052 34 R CA -0.631 55.498 56.100 0.049 0.000 0.902 34 R CB 2.242 32.563 30.300 0.034 0.000 1.233 34 R HN 0.214 nan 8.270 nan 0.000 0.455 35 G N 1.951 110.756 108.800 0.007 0.000 2.612 35 G HA2 0.582 4.532 3.960 -0.017 0.000 0.298 35 G HA3 0.582 4.532 3.960 -0.017 0.000 0.298 35 G C -1.792 173.177 174.900 0.115 0.000 1.336 35 G CA -0.412 44.621 45.100 -0.112 0.000 0.953 35 G HN 0.436 nan 8.290 nan 0.000 0.482 36 K N 0.549 121.073 120.400 0.207 0.000 2.587 36 K HA 0.592 4.901 4.320 -0.017 0.000 0.256 36 K C 0.708 177.437 176.600 0.216 0.000 0.974 36 K CA 0.724 57.146 56.287 0.225 0.000 0.855 36 K CB 1.069 33.697 32.500 0.215 0.000 1.292 36 K HN 1.905 nan 8.250 nan 0.000 0.444 37 G N 1.974 110.870 108.800 0.160 0.000 2.660 37 G HA2 -0.370 3.580 3.960 -0.017 0.000 0.321 37 G HA3 -0.370 3.580 3.960 -0.017 0.000 0.321 37 G C 0.699 175.633 174.900 0.057 0.000 1.246 37 G CA 0.442 45.592 45.100 0.084 0.000 1.000 37 G HN 1.055 nan 8.290 nan 0.000 0.550 38 V N 1.040 120.880 119.914 -0.124 0.000 3.649 38 V HA 0.525 4.634 4.120 -0.017 0.000 0.275 38 V C 0.102 175.987 176.094 -0.347 0.000 1.281 38 V CA 0.592 62.740 62.300 -0.253 0.000 1.143 38 V CB -0.639 30.960 31.823 -0.373 0.000 0.892 38 V HN 0.371 nan 8.190 nan 0.000 0.441 39 F N -0.306 119.631 119.950 -0.021 0.000 2.522 39 F HA 0.682 5.198 4.527 -0.018 0.000 0.324 39 F C 0.055 175.657 175.800 -0.329 0.000 1.077 39 F CA -1.152 56.701 58.000 -0.246 0.000 0.944 39 F CB 1.811 40.574 39.000 -0.396 0.000 1.175 39 F HN -0.126 nan 8.300 nan 0.000 0.468 40 V N -0.261 119.508 119.914 -0.241 0.000 3.074 40 V HA 0.699 4.809 4.120 -0.017 0.000 0.314 40 V C -1.767 174.034 176.094 -0.488 0.000 1.117 40 V CA -1.220 60.898 62.300 -0.303 0.000 1.014 40 V CB 2.025 33.715 31.823 -0.221 0.000 1.057 40 V HN 0.630 nan 8.190 nan 0.000 0.438 41 Y N 0.801 121.113 120.300 0.019 0.000 2.421 41 Y HA 0.645 5.185 4.550 -0.017 0.000 0.339 41 Y C -0.177 175.746 175.900 0.038 0.000 0.996 41 Y CA -0.842 57.279 58.100 0.035 0.000 1.046 41 Y CB 1.699 40.135 38.460 -0.039 0.000 1.226 41 Y HN 0.968 nan 8.280 nan 0.000 0.445 42 D N 0.850 121.392 120.400 0.235 0.000 2.506 42 D HA 0.172 4.802 4.640 -0.017 0.000 0.272 42 D C 1.034 177.378 176.300 0.074 0.000 1.214 42 D CA -0.442 53.637 54.000 0.131 0.000 1.067 42 D CB 0.770 41.680 40.800 0.183 0.000 1.117 42 D HN 0.314 nan 8.370 nan 0.000 0.578 43 I N -0.466 120.119 120.570 0.024 0.000 2.248 43 I HA -0.218 3.942 4.170 -0.017 0.000 0.248 43 I C 1.365 177.521 176.117 0.065 0.000 1.107 43 I CA 1.455 62.776 61.300 0.034 0.000 1.373 43 I CB -1.356 36.694 38.000 0.084 0.000 1.055 43 I HN 0.461 nan 8.210 nan 0.000 0.418 44 E N 0.404 120.647 120.200 0.071 0.000 2.403 44 E HA 0.003 4.343 4.350 -0.017 0.000 0.188 44 E C 0.111 176.734 176.600 0.037 0.000 1.056 44 E CA 0.020 56.452 56.400 0.053 0.000 0.892 44 E CB -0.226 29.506 29.700 0.052 0.000 1.049 44 E HN 0.227 nan 8.360 nan 0.000 0.465 45 D N 0.024 120.455 120.400 0.051 0.000 3.079 45 D HA -0.216 4.413 4.640 -0.017 0.000 0.214 45 D C -0.305 176.020 176.300 0.041 0.000 1.145 45 D CA 0.700 54.730 54.000 0.050 0.000 0.958 45 D CB -0.840 39.962 40.800 0.003 0.000 1.117 45 D HN 0.343 nan 8.370 nan 0.000 0.416 46 R N 0.683 121.181 120.500 -0.003 0.000 2.643 46 R HA 0.342 4.672 4.340 -0.017 0.000 0.270 46 R C 0.927 177.061 176.300 -0.276 0.000 1.061 46 R CA 0.055 56.048 56.100 -0.178 0.000 1.107 46 R CB 0.998 31.136 30.300 -0.271 0.000 0.999 46 R HN 0.094 nan 8.270 nan 0.000 0.460 47 R N 2.120 122.320 120.500 -0.500 0.000 2.514 47 R HA 0.312 4.642 4.340 -0.017 0.000 0.301 47 R C -1.388 174.468 176.300 -0.740 0.000 0.962 47 R CA -0.529 55.199 56.100 -0.621 0.000 0.882 47 R CB 0.909 30.840 30.300 -0.616 0.000 1.143 47 R HN 0.531 nan 8.270 nan 0.000 0.452 48 Y N 1.960 122.079 120.300 -0.303 0.000 2.512 48 Y HA 0.306 4.845 4.550 -0.018 0.000 0.348 48 Y C -0.806 175.121 175.900 0.045 0.000 0.990 48 Y CA -0.912 57.133 58.100 -0.091 0.000 1.033 48 Y CB 1.278 39.705 38.460 -0.054 0.000 1.259 48 Y HN 0.443 nan 8.280 nan 0.000 0.461 49 Y N 1.508 122.006 120.300 0.330 0.000 2.465 49 Y HA 0.049 4.588 4.550 -0.018 0.000 0.331 49 Y C 0.521 176.554 175.900 0.221 0.000 1.102 49 Y CA 0.009 58.260 58.100 0.252 0.000 1.358 49 Y CB 0.456 39.047 38.460 0.218 0.000 1.213 49 Y HN 0.501 nan 8.280 nan 0.000 0.525 50 D N 3.775 124.346 120.400 0.284 0.000 2.352 50 D HA 0.031 4.661 4.640 -0.017 0.000 0.245 50 D C -0.500 175.898 176.300 0.163 0.000 1.224 50 D CA 0.143 54.254 54.000 0.185 0.000 0.879 50 D CB 0.055 40.955 40.800 0.167 0.000 1.057 50 D HN 0.412 nan 8.370 nan 0.000 0.491 51 F N 3.318 123.225 119.950 -0.072 0.000 2.639 51 F HA 0.167 4.685 4.527 -0.015 0.000 0.302 51 F C 1.300 177.008 175.800 -0.154 0.000 1.097 51 F CA -0.266 57.658 58.000 -0.126 0.000 1.294 51 F CB 0.452 39.349 39.000 -0.171 0.000 1.027 51 F HN 0.346 nan 8.300 nan 0.000 0.550 52 L N -0.910 120.255 121.223 -0.098 0.000 2.467 52 L HA 0.229 4.559 4.340 -0.017 0.000 0.213 52 L C 1.366 178.073 176.870 -0.273 0.000 1.053 52 L CA 0.914 55.607 54.840 -0.245 0.000 0.847 52 L CB -0.211 41.649 42.059 -0.330 0.000 1.075 52 L HN -0.031 nan 8.230 nan 0.000 0.479 53 S N 0.551 116.134 115.700 -0.195 0.000 3.587 53 S HA -0.218 4.242 4.470 -0.017 0.000 0.337 53 S C 0.833 175.318 174.600 -0.191 0.000 1.119 53 S CA 0.915 58.994 58.200 -0.201 0.000 0.976 53 S CB -2.267 60.806 63.200 -0.211 0.000 0.922 53 S HN 1.299 nan 8.310 nan 0.000 0.503 54 A N -0.810 121.897 122.820 -0.188 0.000 2.640 54 A HA -0.205 4.105 4.320 -0.017 0.000 0.300 54 A C 0.550 178.134 177.584 -0.000 0.000 1.499 54 A CA 1.472 53.441 52.037 -0.112 0.000 0.759 54 A CB -2.194 16.785 19.000 -0.035 0.000 1.048 54 A HN 1.846 nan 8.150 nan 0.000 0.450 55 Y N -2.484 117.787 120.300 -0.047 0.000 3.234 55 Y HA -0.184 4.356 4.550 -0.017 0.000 0.207 55 Y C 1.300 177.171 175.900 -0.049 0.000 1.316 55 Y CA 1.463 59.539 58.100 -0.040 0.000 1.309 55 Y CB -2.345 36.099 38.460 -0.028 0.000 1.408 55 Y HN 1.468 nan 8.280 nan 0.000 0.544 56 S N -3.416 112.281 115.700 -0.004 0.000 2.857 56 S HA -0.312 4.148 4.470 -0.017 0.000 0.268 56 S C 1.550 176.132 174.600 -0.029 0.000 1.297 56 S CA 1.031 59.215 58.200 -0.027 0.000 1.280 56 S CB -1.350 61.852 63.200 0.003 0.000 1.562 56 S HN 0.677 nan 8.310 nan 0.000 0.661 57 S N 0.468 116.155 115.700 -0.021 0.000 2.382 57 S HA -0.075 4.385 4.470 -0.017 0.000 0.228 57 S C 1.390 175.947 174.600 -0.071 0.000 1.027 57 S CA 1.461 59.644 58.200 -0.029 0.000 0.991 57 S CB -0.122 63.067 63.200 -0.018 0.000 0.823 57 S HN 1.083 nan 8.310 nan 0.000 0.469 58 V N 0.305 120.130 119.914 -0.148 0.000 2.812 58 V HA 0.434 4.544 4.120 -0.017 0.000 0.344 58 V C 0.574 176.571 176.094 -0.162 0.000 1.244 58 V CA -0.571 61.608 62.300 -0.202 0.000 1.447 58 V CB -0.454 31.087 31.823 -0.470 0.000 1.534 58 V HN 0.056 nan 8.190 nan 0.000 0.590 59 N N 1.915 120.552 118.700 -0.104 0.000 2.137 59 N HA -0.186 4.544 4.740 -0.017 0.000 0.190 59 N C 1.572 177.041 175.510 -0.068 0.000 1.017 59 N CA 1.797 54.793 53.050 -0.089 0.000 0.859 59 N CB -0.229 38.221 38.487 -0.062 0.000 1.002 59 N HN 0.703 nan 8.380 nan 0.000 0.428 60 Q N -0.328 119.445 119.800 -0.044 0.000 2.482 60 Q HA 0.310 4.640 4.340 -0.017 0.000 0.209 60 Q C 0.560 176.607 176.000 0.078 0.000 0.961 60 Q CA 0.399 56.203 55.803 0.003 0.000 0.945 60 Q CB 0.142 28.850 28.738 -0.049 0.000 1.012 60 Q HN 0.349 nan 8.270 nan 0.000 0.515 61 G N -0.142 108.654 108.800 -0.006 0.000 2.690 61 G HA2 -0.217 3.733 3.960 -0.017 0.000 0.686 61 G HA3 -0.217 3.733 3.960 -0.017 0.000 0.686 61 G C -1.251 173.661 174.900 0.020 0.000 1.277 61 G CA -0.953 44.147 45.100 -0.000 0.000 0.799 61 G HN 0.347 nan 8.290 nan 0.000 0.613 62 H N -0.886 118.210 119.070 0.043 0.000 2.790 62 H HA 0.341 4.886 4.556 -0.017 0.000 0.358 62 H C 1.566 176.949 175.328 0.092 0.000 1.103 62 H CA 1.113 57.190 56.048 0.048 0.000 1.426 62 H CB 0.497 30.279 29.762 0.033 0.000 1.424 62 H HN 1.259 nan 8.280 nan 0.000 0.599 63 C N 2.915 122.349 119.300 0.223 0.000 3.899 63 C HA -0.205 4.245 4.460 -0.017 0.000 0.297 63 C C 0.609 175.754 174.990 0.259 0.000 1.371 63 C CA 0.168 59.322 59.018 0.227 0.000 2.088 63 C CB -2.782 25.047 27.740 0.148 0.000 1.346 63 C HN 0.787 nan 8.230 nan 0.000 0.658 64 H N 1.594 120.802 119.070 0.230 0.000 2.929 64 H HA 0.111 4.656 4.556 -0.017 0.000 0.317 64 H C -1.172 174.193 175.328 0.062 0.000 1.031 64 H CA -0.631 55.484 56.048 0.111 0.000 1.466 64 H CB 1.115 30.915 29.762 0.063 0.000 1.482 64 H HN 0.239 nan 8.280 nan 0.000 0.561 65 P HA -0.086 nan 4.420 nan 0.000 0.219 65 P C 0.892 178.267 177.300 0.125 0.000 1.150 65 P CA 0.784 63.925 63.100 0.068 0.000 0.814 65 P CB 0.567 32.251 31.700 -0.026 0.000 0.787 66 D N -0.482 120.099 120.400 0.301 0.000 2.097 66 D HA -0.099 4.531 4.640 -0.017 0.000 0.197 66 D C 1.988 178.283 176.300 -0.010 0.000 0.984 66 D CA 0.993 55.076 54.000 0.138 0.000 0.826 66 D CB -0.744 40.141 40.800 0.142 0.000 0.973 66 D HN 0.160 nan 8.370 nan 0.000 0.460 67 I N 0.441 120.967 120.570 -0.074 0.000 2.163 67 I HA -0.242 3.918 4.170 -0.017 0.000 0.243 67 I C 2.343 178.260 176.117 -0.332 0.000 1.085 67 I CA 0.563 61.689 61.300 -0.290 0.000 1.347 67 I CB -0.263 37.451 38.000 -0.477 0.000 1.044 67 I HN 0.030 nan 8.210 nan 0.000 0.408 68 L N 1.404 122.476 121.223 -0.252 0.000 2.079 68 L HA -0.244 4.085 4.340 -0.017 0.000 0.210 68 L C 2.040 178.890 176.870 -0.034 0.000 1.081 68 L CA 1.988 56.783 54.840 -0.076 0.000 0.752 68 L CB -1.089 41.025 42.059 0.092 0.000 0.896 68 L HN 0.221 nan 8.230 nan 0.000 0.433 69 N N -0.303 118.379 118.700 -0.030 0.000 2.106 69 N HA -0.134 4.596 4.740 -0.017 0.000 0.188 69 N C 1.841 177.327 175.510 -0.040 0.000 1.029 69 N CA 1.626 54.663 53.050 -0.021 0.000 0.848 69 N CB -0.307 38.174 38.487 -0.011 0.000 1.007 69 N HN 0.478 nan 8.380 nan 0.000 0.423 70 A N 0.468 123.246 122.820 -0.069 0.000 1.978 70 A HA -0.171 4.138 4.320 -0.017 0.000 0.220 70 A C 2.266 179.807 177.584 -0.071 0.000 1.170 70 A CA 1.548 53.537 52.037 -0.080 0.000 0.636 70 A CB -0.679 18.252 19.000 -0.115 0.000 0.810 70 A HN 0.527 nan 8.150 nan 0.000 0.448 71 M N -0.520 119.038 119.600 -0.070 0.000 2.077 71 M HA -0.086 4.384 4.480 -0.017 0.000 0.261 71 M C 1.945 178.242 176.300 -0.005 0.000 1.070 71 M CA 1.857 57.137 55.300 -0.034 0.000 1.125 71 M CB -0.284 32.318 32.600 0.003 0.000 1.339 71 M HN 0.416 nan 8.290 nan 0.000 0.409 72 I N 0.716 121.289 120.570 0.004 0.000 2.226 72 I HA -0.336 3.824 4.170 -0.017 0.000 0.245 72 I C 1.925 178.043 176.117 0.002 0.000 1.100 72 I CA 1.045 62.353 61.300 0.013 0.000 1.374 72 I CB -0.837 37.173 38.000 0.016 0.000 1.057 72 I HN 0.385 nan 8.210 nan 0.000 0.413 73 N N 0.606 119.300 118.700 -0.011 0.000 2.069 73 N HA -0.259 4.471 4.740 -0.017 0.000 0.191 73 N C 1.863 177.364 175.510 -0.017 0.000 1.031 73 N CA 1.395 54.436 53.050 -0.015 0.000 0.852 73 N CB -0.410 38.063 38.487 -0.024 0.000 1.018 73 N HN 0.346 nan 8.380 nan 0.000 0.423 74 Q N 0.643 120.428 119.800 -0.025 0.000 2.123 74 Q HA 0.180 4.509 4.340 -0.017 0.000 0.199 74 Q C 1.757 177.750 176.000 -0.011 0.000 0.966 74 Q CA 1.427 57.214 55.803 -0.027 0.000 0.845 74 Q CB -0.433 28.275 28.738 -0.050 0.000 0.907 74 Q HN 0.317 nan 8.270 nan 0.000 0.439 75 A N 0.455 123.275 122.820 -0.000 0.000 2.019 75 A HA -0.176 4.134 4.320 -0.017 0.000 0.219 75 A C 1.898 179.494 177.584 0.021 0.000 1.164 75 A CA 1.530 53.580 52.037 0.021 0.000 0.644 75 A CB -0.375 18.649 19.000 0.040 0.000 0.805 75 A HN 0.383 nan 8.150 nan 0.000 0.449 76 K N -0.401 120.007 120.400 0.012 0.000 2.148 76 K HA -0.087 4.223 4.320 -0.017 0.000 0.204 76 K C 1.940 178.545 176.600 0.008 0.000 1.050 76 K CA 1.493 57.787 56.287 0.011 0.000 0.942 76 K CB -0.062 32.442 32.500 0.006 0.000 0.724 76 K HN 0.437 nan 8.250 nan 0.000 0.446 77 K N -0.203 120.199 120.400 0.003 0.000 2.044 77 K HA 0.075 4.385 4.320 -0.017 0.000 0.204 77 K C -0.068 176.535 176.600 0.005 0.000 1.045 77 K CA 0.548 56.836 56.287 0.001 0.000 0.951 77 K CB 0.296 32.793 32.500 -0.004 0.000 0.738 77 K HN -0.095 nan 8.250 nan 0.000 0.443 78 L N -0.236 120.991 121.223 0.007 0.000 2.787 78 L HA 0.066 4.396 4.340 -0.017 0.000 0.260 78 L C 0.154 177.033 176.870 0.015 0.000 0.921 78 L CA -0.048 54.799 54.840 0.013 0.000 0.984 78 L CB 1.597 43.662 42.059 0.011 0.000 1.519 78 L HN 0.199 nan 8.230 nan 0.000 0.452 79 T N 2.264 116.837 114.554 0.031 0.000 3.042 79 T HA 0.414 4.753 4.350 -0.017 0.000 0.245 79 T C 0.551 175.280 174.700 0.049 0.000 1.029 79 T CA 0.654 62.783 62.100 0.048 0.000 1.120 79 T CB 0.259 69.184 68.868 0.095 0.000 0.917 79 T HN 0.441 nan 8.240 nan 0.000 0.467 80 I N 1.534 122.124 120.570 0.034 0.000 2.710 80 I HA 0.516 4.675 4.170 -0.017 0.000 0.290 80 I C -1.474 174.647 176.117 0.008 0.000 1.318 80 I CA -1.221 60.078 61.300 -0.003 0.000 1.045 80 I CB 1.756 39.713 38.000 -0.071 0.000 1.307 80 I HN 0.594 nan 8.210 nan 0.000 0.424 81 C N 3.444 122.759 119.300 0.024 0.000 2.848 81 C HA 0.902 5.351 4.460 -0.017 0.000 0.317 81 C C 0.710 175.707 174.990 0.012 0.000 1.260 81 C CA -0.341 58.731 59.018 0.091 0.000 1.656 81 C CB 0.916 28.776 27.740 0.201 0.000 2.174 81 C HN 0.827 nan 8.230 nan 0.000 0.479 82 S N 1.005 116.694 115.700 -0.019 0.000 2.632 82 S HA 0.435 4.895 4.470 -0.017 0.000 0.267 82 S C 0.778 175.272 174.600 -0.177 0.000 1.193 82 S CA -0.483 57.629 58.200 -0.146 0.000 1.003 82 S CB 0.309 63.383 63.200 -0.209 0.000 1.073 82 S HN 0.792 nan 8.310 nan 0.000 0.553 83 R N 0.123 120.498 120.500 -0.207 0.000 2.313 83 R HA 0.278 4.608 4.340 -0.017 0.000 0.199 83 R C 1.825 177.923 176.300 -0.337 0.000 0.958 83 R CA 0.636 56.599 56.100 -0.230 0.000 1.047 83 R CB -1.721 28.477 30.300 -0.169 0.000 0.955 83 R HN 0.764 nan 8.270 nan 0.000 0.481 84 A N 0.196 122.726 122.820 -0.484 0.000 2.121 84 A HA 0.058 4.367 4.320 -0.017 0.000 0.218 84 A C 0.191 177.267 177.584 -0.846 0.000 1.154 84 A CA 0.893 52.499 52.037 -0.720 0.000 0.679 84 A CB -0.044 18.367 19.000 -0.981 0.000 0.795 84 A HN 0.086 nan 8.150 nan 0.000 0.458 85 F N -3.247 116.616 119.950 -0.145 0.000 2.664 85 F HA 0.680 5.196 4.527 -0.017 0.000 0.329 85 F C -0.363 175.316 175.800 -0.201 0.000 1.090 85 F CA -2.069 55.861 58.000 -0.117 0.000 0.978 85 F CB 0.539 39.531 39.000 -0.013 0.000 1.378 85 F HN -0.080 nan 8.300 nan 0.000 0.495 86 F N 0.590 120.663 119.950 0.205 0.000 2.379 86 F HA 0.545 5.062 4.527 -0.017 0.000 0.332 86 F C 0.599 176.452 175.800 0.089 0.000 1.096 86 F CA -0.383 57.680 58.000 0.104 0.000 1.105 86 F CB 1.564 40.607 39.000 0.071 0.000 1.189 86 F HN 0.447 nan 8.300 nan 0.000 0.515 87 S N 0.226 116.076 115.700 0.249 0.000 2.704 87 S HA 0.309 4.769 4.470 -0.017 0.000 0.305 87 S C 0.397 175.073 174.600 0.128 0.000 1.107 87 S CA -0.560 57.729 58.200 0.148 0.000 0.993 87 S CB 1.613 64.865 63.200 0.086 0.000 1.110 87 S HN 0.649 nan 8.310 nan 0.000 0.534 88 D N 0.783 121.225 120.400 0.070 0.000 2.162 88 D HA -0.085 4.545 4.640 -0.017 0.000 0.203 88 D C 1.796 178.116 176.300 0.034 0.000 0.967 88 D CA 1.314 55.339 54.000 0.042 0.000 0.840 88 D CB -0.905 39.906 40.800 0.018 0.000 0.972 88 D HN 0.453 nan 8.370 nan 0.000 0.482 89 S N -0.348 115.366 115.700 0.024 0.000 2.382 89 S HA -0.108 4.352 4.470 -0.017 0.000 0.228 89 S C 1.873 176.482 174.600 0.014 0.000 1.027 89 S CA 0.634 58.837 58.200 0.005 0.000 0.991 89 S CB -0.479 62.711 63.200 -0.017 0.000 0.823 89 S HN 0.236 nan 8.310 nan 0.000 0.469 90 L N 1.880 123.124 121.223 0.036 0.000 1.989 90 L HA 0.041 4.371 4.340 -0.017 0.000 0.211 90 L C 2.354 179.257 176.870 0.055 0.000 1.071 90 L CA 2.485 57.350 54.840 0.042 0.000 0.749 90 L CB -1.465 40.629 42.059 0.059 0.000 0.890 90 L HN 0.359 nan 8.230 nan 0.000 0.431 91 G N -1.411 107.432 108.800 0.071 0.000 2.432 91 G HA2 -0.153 3.797 3.960 -0.017 0.000 0.219 91 G HA3 -0.153 3.797 3.960 -0.017 0.000 0.219 91 G C 1.518 176.451 174.900 0.056 0.000 1.135 91 G CA 0.955 46.095 45.100 0.067 0.000 0.767 91 G HN 0.364 nan 8.290 nan 0.000 0.550 92 V N 0.390 120.330 119.914 0.043 0.000 2.255 92 V HA -0.249 3.861 4.120 -0.017 0.000 0.247 92 V C 2.956 179.094 176.094 0.073 0.000 1.051 92 V CA 1.765 64.091 62.300 0.045 0.000 1.018 92 V CB -0.995 30.837 31.823 0.015 0.000 0.641 92 V HN 0.562 nan 8.190 nan 0.000 0.445 93 C N 0.432 119.761 119.300 0.050 0.000 2.398 93 C HA -0.213 4.237 4.460 -0.017 0.000 0.276 93 C C 2.764 177.833 174.990 0.133 0.000 1.222 93 C CA 1.874 60.936 59.018 0.073 0.000 1.746 93 C CB -1.075 26.680 27.740 0.024 0.000 2.039 93 C HN 0.683 nan 8.230 nan 0.000 0.470 94 E N -0.228 120.028 120.200 0.093 0.000 2.077 94 E HA -0.254 4.086 4.350 -0.017 0.000 0.193 94 E C 2.425 179.084 176.600 0.099 0.000 0.989 94 E CA 1.351 57.803 56.400 0.088 0.000 0.800 94 E CB -0.350 29.390 29.700 0.066 0.000 0.746 94 E HN 0.641 nan 8.360 nan 0.000 0.452 95 R N 0.178 120.735 120.500 0.095 0.000 2.073 95 R HA -0.218 4.112 4.340 -0.017 0.000 0.234 95 R C 2.358 178.713 176.300 0.093 0.000 1.134 95 R CA 1.555 57.703 56.100 0.080 0.000 0.952 95 R CB -0.430 29.911 30.300 0.068 0.000 0.850 95 R HN 0.226 nan 8.270 nan 0.000 0.433 96 Y N 1.161 121.474 120.300 0.022 0.000 2.081 96 Y HA -0.268 4.271 4.550 -0.017 0.000 0.280 96 Y C 1.923 177.853 175.900 0.049 0.000 1.163 96 Y CA 2.105 60.216 58.100 0.018 0.000 1.135 96 Y CB -0.297 38.167 38.460 0.006 0.000 0.970 96 Y HN 0.071 nan 8.280 nan 0.000 0.498 97 L N -0.529 120.813 121.223 0.199 0.000 2.056 97 L HA -0.198 4.131 4.340 -0.017 0.000 0.207 97 L C 2.615 179.596 176.870 0.186 0.000 1.078 97 L CA 1.798 56.767 54.840 0.215 0.000 0.749 97 L CB -1.063 41.146 42.059 0.250 0.000 0.901 97 L HN 0.416 nan 8.230 nan 0.000 0.433 98 T N -3.138 111.486 114.554 0.117 0.000 2.746 98 T HA -0.138 4.201 4.350 -0.017 0.000 0.267 98 T C 1.742 176.483 174.700 0.069 0.000 1.039 98 T CA 1.311 63.486 62.100 0.125 0.000 1.142 98 T CB -0.414 68.507 68.868 0.088 0.000 0.866 98 T HN 0.196 nan 8.240 nan 0.000 0.444 99 N N 1.566 120.250 118.700 -0.027 0.000 2.084 99 N HA -0.005 4.724 4.740 -0.017 0.000 0.190 99 N C 1.812 177.222 175.510 -0.167 0.000 1.030 99 N CA 1.012 54.006 53.050 -0.094 0.000 0.849 99 N CB -0.799 37.613 38.487 -0.125 0.000 1.012 99 N HN 0.281 nan 8.380 nan 0.000 0.423 100 L N -0.066 120.979 121.223 -0.296 0.000 2.012 100 L HA -0.071 4.258 4.340 -0.017 0.000 0.210 100 L C 1.462 178.084 176.870 -0.413 0.000 1.073 100 L CA 1.727 56.285 54.840 -0.469 0.000 0.748 100 L CB -0.599 41.024 42.059 -0.727 0.000 0.891 100 L HN 0.048 nan 8.230 nan 0.000 0.431 101 F N -0.405 119.504 119.950 -0.070 0.000 2.746 101 F HA 0.388 4.905 4.527 -0.017 0.000 0.297 101 F C 1.643 177.472 175.800 0.049 0.000 1.113 101 F CA 0.436 58.454 58.000 0.030 0.000 1.367 101 F CB -0.158 38.910 39.000 0.114 0.000 1.111 101 F HN 0.168 nan 8.300 nan 0.000 0.590 102 G N 0.489 109.358 108.800 0.114 0.000 2.291 102 G HA2 -0.290 3.660 3.960 -0.017 0.000 0.271 102 G HA3 -0.290 3.660 3.960 -0.017 0.000 0.271 102 G C -0.654 174.101 174.900 -0.241 0.000 1.099 102 G CA -0.420 44.636 45.100 -0.073 0.000 0.919 102 G HN 0.344 nan 8.290 nan 0.000 0.496 103 Y N -0.944 119.371 120.300 0.025 0.000 2.536 103 Y HA 0.457 4.997 4.550 -0.017 0.000 0.347 103 Y C 1.235 177.136 175.900 0.002 0.000 1.000 103 Y CA -0.824 57.278 58.100 0.003 0.000 1.051 103 Y CB 1.383 39.834 38.460 -0.016 0.000 1.259 103 Y HN 0.062 nan 8.280 nan 0.000 0.468 104 D N 0.937 121.423 120.400 0.144 0.000 2.104 104 D HA -0.092 4.538 4.640 -0.017 0.000 0.194 104 D C -0.081 176.271 176.300 0.087 0.000 0.994 104 D CA 1.764 55.816 54.000 0.087 0.000 0.830 104 D CB 0.255 41.097 40.800 0.070 0.000 0.959 104 D HN 0.435 nan 8.370 nan 0.000 0.452 105 K N -0.676 119.782 120.400 0.096 0.000 2.482 105 K HA 0.587 4.896 4.320 -0.017 0.000 0.257 105 K C -1.383 175.230 176.600 0.022 0.000 0.969 105 K CA -0.707 55.613 56.287 0.055 0.000 0.842 105 K CB 3.704 36.230 32.500 0.043 0.000 1.359 105 K HN -0.216 nan 8.250 nan 0.000 0.441 106 V N 2.406 122.325 119.914 0.007 0.000 3.007 106 V HA 0.583 4.692 4.120 -0.017 0.000 0.311 106 V C -1.994 174.083 176.094 -0.029 0.000 1.120 106 V CA -0.916 61.365 62.300 -0.031 0.000 0.980 106 V CB 2.045 33.857 31.823 -0.018 0.000 1.033 106 V HN 0.568 nan 8.190 nan 0.000 0.429 107 L N 6.835 128.024 121.223 -0.055 0.000 2.372 107 L HA 0.681 5.011 4.340 -0.017 0.000 0.274 107 L C -0.814 176.024 176.870 -0.054 0.000 0.988 107 L CA -0.515 54.294 54.840 -0.052 0.000 0.833 107 L CB 1.683 43.705 42.059 -0.063 0.000 1.236 107 L HN 0.616 nan 8.230 nan 0.000 0.410 108 M N 6.255 125.833 119.600 -0.035 0.000 2.233 108 M HA 0.519 4.988 4.480 -0.017 0.000 0.355 108 M C -0.168 176.122 176.300 -0.017 0.000 1.191 108 M CA 0.124 55.410 55.300 -0.022 0.000 1.101 108 M CB 1.192 33.789 32.600 -0.005 0.000 1.592 108 M HN 0.686 nan 8.290 nan 0.000 0.461 109 M N 1.510 121.106 119.600 -0.007 0.000 2.970 109 M HA 0.496 4.966 4.480 -0.017 0.000 0.284 109 M C 0.407 176.732 176.300 0.043 0.000 1.254 109 M CA -0.944 54.361 55.300 0.009 0.000 0.744 109 M CB 1.147 33.736 32.600 -0.018 0.000 1.758 109 M HN 0.398 nan 8.290 nan 0.000 0.428 110 N N 0.321 119.049 118.700 0.047 0.000 2.420 110 N HA 0.076 4.806 4.740 -0.017 0.000 0.185 110 N C 0.498 176.019 175.510 0.018 0.000 1.033 110 N CA 1.230 54.316 53.050 0.059 0.000 0.879 110 N CB 0.271 38.789 38.487 0.052 0.000 1.071 110 N HN 0.829 nan 8.380 nan 0.000 0.437 111 T N -3.049 111.502 114.554 -0.006 0.000 2.942 111 T HA 0.566 4.906 4.350 -0.017 0.000 0.289 111 T C 1.273 175.954 174.700 -0.031 0.000 1.044 111 T CA -0.542 61.545 62.100 -0.022 0.000 1.023 111 T CB 2.014 70.864 68.868 -0.031 0.000 1.123 111 T HN 0.075 nan 8.240 nan 0.000 0.512 112 G N 0.283 109.063 108.800 -0.034 0.000 2.422 112 G HA2 -0.006 3.943 3.960 -0.017 0.000 0.218 112 G HA3 -0.006 3.943 3.960 -0.017 0.000 0.218 112 G C 1.666 176.539 174.900 -0.046 0.000 1.146 112 G CA 0.821 45.901 45.100 -0.035 0.000 0.769 112 G HN 1.117 nan 8.290 nan 0.000 0.547 113 A N 0.839 123.627 122.820 -0.054 0.000 1.902 113 A HA -0.024 4.286 4.320 -0.017 0.000 0.217 113 A C 2.140 179.677 177.584 -0.078 0.000 1.181 113 A CA 1.933 53.928 52.037 -0.069 0.000 0.623 113 A CB -0.430 18.535 19.000 -0.058 0.000 0.818 113 A HN 0.448 nan 8.150 nan 0.000 0.443 114 E N -0.338 119.828 120.200 -0.056 0.000 2.085 114 E HA -0.164 4.176 4.350 -0.017 0.000 0.194 114 E C 2.285 178.835 176.600 -0.084 0.000 0.994 114 E CA 1.054 57.422 56.400 -0.055 0.000 0.801 114 E CB -0.283 29.399 29.700 -0.030 0.000 0.743 114 E HN 0.637 nan 8.360 nan 0.000 0.453 115 A N 0.694 123.464 122.820 -0.084 0.000 1.930 115 A HA -0.167 4.143 4.320 -0.017 0.000 0.217 115 A C 2.321 179.813 177.584 -0.154 0.000 1.175 115 A CA 1.572 53.548 52.037 -0.102 0.000 0.627 115 A CB -0.353 18.596 19.000 -0.086 0.000 0.815 115 A HN 0.117 nan 8.150 nan 0.000 0.443 116 S N -0.139 115.457 115.700 -0.173 0.000 2.348 116 S HA -0.129 4.331 4.470 -0.017 0.000 0.221 116 S C 1.931 176.051 174.600 -0.800 0.000 1.033 116 S CA 1.339 59.334 58.200 -0.341 0.000 1.010 116 S CB -0.301 62.772 63.200 -0.212 0.000 0.891 116 S HN 0.589 nan 8.310 nan 0.000 0.442 117 E N 1.073 120.984 120.200 -0.482 0.000 2.077 117 E HA -0.082 4.258 4.350 -0.017 0.000 0.193 117 E C 2.259 178.757 176.600 -0.169 0.000 0.989 117 E CA 1.227 57.437 56.400 -0.317 0.000 0.800 117 E CB -0.884 28.779 29.700 -0.061 0.000 0.746 117 E HN 0.458 nan 8.360 nan 0.000 0.452 118 T N 1.327 115.801 114.554 -0.135 0.000 2.821 118 T HA -0.065 4.275 4.350 -0.017 0.000 0.267 118 T C 1.964 176.633 174.700 -0.052 0.000 1.046 118 T CA 1.300 63.364 62.100 -0.060 0.000 1.139 118 T CB -0.184 68.646 68.868 -0.063 0.000 0.871 118 T HN 0.269 nan 8.240 nan 0.000 0.454 119 A N 0.969 123.715 122.820 -0.123 0.000 1.908 119 A HA -0.113 4.196 4.320 -0.017 0.000 0.218 119 A C 2.027 179.668 177.584 0.095 0.000 1.181 119 A CA 1.427 53.428 52.037 -0.060 0.000 0.627 119 A CB -0.997 17.946 19.000 -0.096 0.000 0.818 119 A HN 0.499 nan 8.150 nan 0.000 0.445 120 Y N 0.495 120.865 120.300 0.116 0.000 2.128 120 Y HA -0.198 4.342 4.550 -0.017 0.000 0.284 120 Y C 2.324 178.267 175.900 0.071 0.000 1.154 120 Y CA 1.291 59.464 58.100 0.121 0.000 1.149 120 Y CB -0.922 37.658 38.460 0.200 0.000 0.976 120 Y HN 0.329 nan 8.280 nan 0.000 0.505 121 K N -0.413 120.124 120.400 0.228 0.000 2.057 121 K HA -0.172 4.138 4.320 -0.017 0.000 0.207 121 K C 2.082 178.763 176.600 0.136 0.000 1.049 121 K CA 1.407 57.793 56.287 0.165 0.000 0.931 121 K CB -0.622 31.960 32.500 0.137 0.000 0.714 121 K HN 0.159 nan 8.250 nan 0.000 0.440 122 L N 1.357 122.643 121.223 0.106 0.000 2.017 122 L HA -0.196 4.134 4.340 -0.017 0.000 0.208 122 L C 2.131 179.076 176.870 0.125 0.000 1.073 122 L CA 1.737 56.634 54.840 0.095 0.000 0.745 122 L CB -0.622 41.460 42.059 0.038 0.000 0.894 122 L HN 0.198 nan 8.230 nan 0.000 0.432 123 C N -0.166 119.198 119.300 0.106 0.000 2.432 123 C HA -0.135 4.314 4.460 -0.017 0.000 0.277 123 C C 2.812 177.880 174.990 0.130 0.000 1.249 123 C CA 0.996 60.079 59.018 0.109 0.000 1.725 123 C CB -1.040 26.755 27.740 0.091 0.000 2.028 123 C HN 0.512 nan 8.230 nan 0.000 0.477 124 R N 0.684 121.209 120.500 0.042 0.000 2.092 124 R HA -0.129 4.201 4.340 -0.017 0.000 0.231 124 R C 2.257 178.426 176.300 -0.219 0.000 1.119 124 R CA 1.181 57.188 56.100 -0.155 0.000 0.970 124 R CB -0.337 29.915 30.300 -0.080 0.000 0.864 124 R HN 0.551 nan 8.270 nan 0.000 0.440 125 K N -0.097 120.350 120.400 0.078 0.000 2.148 125 K HA -0.182 4.127 4.320 -0.017 0.000 0.204 125 K C 1.787 178.483 176.600 0.161 0.000 1.050 125 K CA 1.111 57.508 56.287 0.184 0.000 0.942 125 K CB -0.110 32.508 32.500 0.196 0.000 0.724 125 K HN 0.208 nan 8.250 nan 0.000 0.446 126 W N 0.759 122.051 121.300 -0.013 0.000 2.402 126 W HA -0.032 4.618 4.660 -0.017 0.000 0.286 126 W C 1.634 178.126 176.519 -0.046 0.000 1.221 126 W CA 1.669 59.010 57.345 -0.007 0.000 1.257 126 W CB -0.468 28.992 29.460 -0.000 0.000 1.120 126 W HN 0.102 nan 8.180 nan 0.000 0.551 127 G N -0.206 108.613 108.800 0.032 0.000 2.446 127 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.217 127 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.217 127 G C 1.107 175.800 174.900 -0.345 0.000 1.168 127 G CA 1.425 46.380 45.100 -0.242 0.000 0.771 127 G HN 0.361 nan 8.290 nan 0.000 0.551 128 Y N 0.614 120.871 120.300 -0.072 0.000 2.243 128 Y HA 0.142 4.682 4.550 -0.017 0.000 0.293 128 Y C 2.806 178.631 175.900 -0.124 0.000 1.124 128 Y CA 0.886 58.940 58.100 -0.077 0.000 1.159 128 Y CB -0.408 38.037 38.460 -0.025 0.000 1.008 128 Y HN 0.252 nan 8.280 nan 0.000 0.527 129 E N -0.516 119.692 120.200 0.013 0.000 2.046 129 E HA -0.096 4.244 4.350 -0.017 0.000 0.190 129 E C 2.105 178.596 176.600 -0.182 0.000 0.982 129 E CA 1.454 57.824 56.400 -0.050 0.000 0.800 129 E CB -0.061 29.633 29.700 -0.010 0.000 0.756 129 E HN 0.222 nan 8.360 nan 0.000 0.449 130 V N 0.664 120.324 119.914 -0.425 0.000 2.521 130 V HA -0.071 4.039 4.120 -0.017 0.000 0.239 130 V C 2.056 177.828 176.094 -0.537 0.000 1.053 130 V CA 1.052 63.028 62.300 -0.540 0.000 1.073 130 V CB -0.031 31.246 31.823 -0.910 0.000 0.746 130 V HN 0.035 nan 8.190 nan 0.000 0.476 131 K N -0.044 119.898 120.400 -0.763 0.000 2.487 131 K HA -0.018 4.292 4.320 -0.017 0.000 0.192 131 K C 0.409 176.873 176.600 -0.227 0.000 1.027 131 K CA 0.202 56.198 56.287 -0.485 0.000 1.054 131 K CB 0.190 32.358 32.500 -0.553 0.000 0.824 131 K HN 0.059 nan 8.250 nan 0.000 0.510 132 K N 0.515 120.805 120.400 -0.182 0.000 3.069 132 K HA -0.207 4.103 4.320 -0.017 0.000 0.267 132 K C -0.465 176.140 176.600 0.008 0.000 1.082 132 K CA 0.730 56.982 56.287 -0.058 0.000 0.782 132 K CB -2.379 30.089 32.500 -0.052 0.000 1.230 132 K HN 0.356 nan 8.250 nan 0.000 0.488 133 I N 1.793 122.377 120.570 0.024 0.000 2.752 133 I HA -0.048 4.111 4.170 -0.017 0.000 0.287 133 I C -1.389 174.865 176.117 0.228 0.000 1.188 133 I CA -1.446 59.911 61.300 0.096 0.000 1.427 133 I CB 0.081 38.096 38.000 0.025 0.000 1.365 133 I HN -0.101 nan 8.210 nan 0.000 0.585 134 P HA -0.013 nan 4.420 nan 0.000 0.267 134 P C -0.728 176.647 177.300 0.125 0.000 1.201 134 P CA 0.000 63.162 63.100 0.102 0.000 0.775 134 P CB 0.346 32.086 31.700 0.068 0.000 0.854 135 E N 2.039 122.203 120.200 -0.060 0.000 2.415 135 E HA -0.035 4.305 4.350 -0.017 0.000 0.262 135 E C 0.539 177.058 176.600 -0.134 0.000 1.038 135 E CA 0.020 56.242 56.400 -0.296 0.000 0.921 135 E CB -0.192 29.351 29.700 -0.261 0.000 0.950 135 E HN 0.378 nan 8.360 nan 0.000 0.438 136 N N 0.485 119.063 118.700 -0.203 0.000 2.778 136 N HA -0.196 4.533 4.740 -0.017 0.000 0.249 136 N C 0.056 175.650 175.510 0.140 0.000 1.069 136 N CA 1.570 54.634 53.050 0.023 0.000 0.831 136 N CB -1.264 37.212 38.487 -0.019 0.000 1.142 136 N HN 0.540 nan 8.380 nan 0.000 0.573 137 S N -2.433 113.412 115.700 0.241 0.000 2.937 137 S HA 0.550 5.010 4.470 -0.017 0.000 0.252 137 S C 0.353 175.038 174.600 0.142 0.000 1.022 137 S CA 0.160 58.457 58.200 0.162 0.000 1.079 137 S CB 0.696 63.964 63.200 0.112 0.000 1.035 137 S HN 0.495 nan 8.310 nan 0.000 0.594 138 A N 2.078 124.995 122.820 0.161 0.000 2.492 138 A HA 0.497 4.806 4.320 -0.017 0.000 0.254 138 A C 0.126 177.655 177.584 -0.091 0.000 1.091 138 A CA -0.006 51.978 52.037 -0.089 0.000 0.768 138 A CB 0.159 18.870 19.000 -0.482 0.000 1.028 138 A HN 0.549 nan 8.150 nan 0.000 0.498 139 K N 2.032 122.386 120.400 -0.077 0.000 2.164 139 K HA 0.621 4.931 4.320 -0.017 0.000 0.258 139 K C -1.092 175.438 176.600 -0.116 0.000 0.951 139 K CA -0.214 56.011 56.287 -0.103 0.000 0.844 139 K CB 1.866 34.351 32.500 -0.025 0.000 1.099 139 K HN 0.665 nan 8.250 nan 0.000 0.435 140 I N 3.887 124.318 120.570 -0.232 0.000 2.378 140 I HA 0.313 4.473 4.170 -0.017 0.000 0.291 140 I C -0.221 175.954 176.117 0.097 0.000 0.992 140 I CA -0.798 60.440 61.300 -0.103 0.000 1.154 140 I CB 1.424 39.269 38.000 -0.258 0.000 1.315 140 I HN 0.392 nan 8.210 nan 0.000 0.448 141 I N 7.069 127.770 120.570 0.218 0.000 2.352 141 I HA 0.241 4.401 4.170 -0.017 0.000 0.290 141 I C 0.159 176.569 176.117 0.488 0.000 1.036 141 I CA -0.414 61.080 61.300 0.324 0.000 1.336 141 I CB 0.930 39.091 38.000 0.268 0.000 1.407 141 I HN 0.338 nan 8.210 nan 0.000 0.497 142 V N 3.590 123.757 119.914 0.420 0.000 3.166 142 V HA 0.582 4.692 4.120 -0.017 0.000 0.317 142 V C -0.078 176.243 176.094 0.380 0.000 1.136 142 V CA -0.832 61.703 62.300 0.392 0.000 1.035 142 V CB 1.663 33.698 31.823 0.353 0.000 1.110 142 V HN 0.776 nan 8.190 nan 0.000 0.450 143 C N 1.158 120.671 119.300 0.355 0.000 2.347 143 C HA 0.451 4.901 4.460 -0.017 0.000 0.366 143 C C 1.848 176.965 174.990 0.211 0.000 1.241 143 C CA -0.184 59.032 59.018 0.329 0.000 2.360 143 C CB 0.900 28.890 27.740 0.416 0.000 2.290 143 C HN 1.046 nan 8.230 nan 0.000 0.587 144 N N 0.919 119.721 118.700 0.170 0.000 2.197 144 N HA -0.025 4.704 4.740 -0.017 0.000 0.184 144 N C 1.126 176.675 175.510 0.065 0.000 1.030 144 N CA 1.292 54.404 53.050 0.103 0.000 0.851 144 N CB -0.143 38.399 38.487 0.092 0.000 1.003 144 N HN 0.572 nan 8.380 nan 0.000 0.430 145 N N 0.371 119.108 118.700 0.061 0.000 2.336 145 N HA 0.008 4.738 4.740 -0.017 0.000 0.189 145 N C 0.584 176.127 175.510 0.056 0.000 1.113 145 N CA 0.284 53.356 53.050 0.036 0.000 0.858 145 N CB 0.423 38.922 38.487 0.021 0.000 0.970 145 N HN 0.367 nan 8.380 nan 0.000 0.471 146 N N -1.174 117.566 118.700 0.067 0.000 2.509 146 N HA 0.163 4.893 4.740 -0.017 0.000 0.254 146 N C -0.492 175.091 175.510 0.121 0.000 1.064 146 N CA -0.040 53.060 53.050 0.084 0.000 0.865 146 N CB 0.591 39.110 38.487 0.052 0.000 1.659 146 N HN -0.071 nan 8.380 nan 0.000 0.495 171 V N 3.395 123.184 119.914 -0.207 0.000 3.077 171 V HA 0.648 4.758 4.120 -0.017 0.000 0.299 171 V C -2.811 173.369 176.094 0.143 0.000 1.276 171 V CA -2.000 60.316 62.300 0.027 0.000 0.993 171 V CB 2.589 34.369 31.823 -0.072 0.000 1.076 171 V HN 0.522 nan 8.190 nan 0.000 0.434 172 P HA 0.364 nan 4.420 nan 0.000 0.266 172 P C -0.125 177.238 177.300 0.105 0.000 1.215 172 P CA 0.589 63.823 63.100 0.223 0.000 0.763 172 P CB 0.102 31.894 31.700 0.153 0.000 0.806 173 N N 0.172 118.920 118.700 0.080 0.000 2.901 173 N HA -0.165 4.565 4.740 -0.017 0.000 0.248 173 N C -0.785 174.515 175.510 -0.351 0.000 1.044 173 N CA 0.878 53.864 53.050 -0.106 0.000 0.847 173 N CB -1.828 36.565 38.487 -0.157 0.000 1.127 173 N HN 0.343 nan 8.380 nan 0.000 0.562 174 F N 0.778 120.658 119.950 -0.116 0.000 2.450 174 F HA 0.624 5.141 4.527 -0.017 0.000 0.332 174 F C 0.728 176.453 175.800 -0.124 0.000 1.093 174 F CA -0.627 57.266 58.000 -0.179 0.000 1.003 174 F CB 1.392 40.201 39.000 -0.318 0.000 1.151 174 F HN -0.207 nan 8.300 nan 0.000 0.474 175 L N 3.396 124.713 121.223 0.157 0.000 2.356 175 L HA 0.497 4.827 4.340 -0.017 0.000 0.277 175 L C -0.718 176.242 176.870 0.151 0.000 0.996 175 L CA -0.880 54.050 54.840 0.150 0.000 0.822 175 L CB 1.933 44.062 42.059 0.118 0.000 1.256 175 L HN 0.520 nan 8.230 nan 0.000 0.413 176 K N 3.413 123.894 120.400 0.135 0.000 2.235 176 K HA 0.611 4.921 4.320 -0.017 0.000 0.266 176 K C -0.744 175.927 176.600 0.118 0.000 0.980 176 K CA -0.558 55.806 56.287 0.127 0.000 0.849 176 K CB 2.450 35.005 32.500 0.091 0.000 1.098 176 K HN 0.442 nan 8.250 nan 0.000 0.445 177 V N 0.508 120.502 119.914 0.132 0.000 2.960 177 V HA 0.596 4.705 4.120 -0.017 0.000 0.315 177 V C -2.769 173.397 176.094 0.121 0.000 1.087 177 V CA -3.053 59.301 62.300 0.091 0.000 0.982 177 V CB 1.607 33.450 31.823 0.033 0.000 1.039 177 V HN 0.512 nan 8.190 nan 0.000 0.437 178 P HA 0.187 nan 4.420 nan 0.000 0.271 178 P C -1.060 176.307 177.300 0.111 0.000 1.218 178 P CA 0.133 63.285 63.100 0.086 0.000 0.780 178 P CB 0.075 31.793 31.700 0.031 0.000 0.901 179 Y N 2.510 122.802 120.300 -0.012 0.000 2.480 179 Y HA 0.027 4.566 4.550 -0.017 0.000 0.338 179 Y C 1.327 177.023 175.900 -0.341 0.000 1.220 179 Y CA 1.035 59.080 58.100 -0.092 0.000 1.430 179 Y CB -0.035 38.396 38.460 -0.048 0.000 1.311 179 Y HN 0.537 nan 8.280 nan 0.000 0.575 180 D N 2.550 122.072 120.400 -1.462 0.000 2.981 180 D HA -0.233 4.397 4.640 -0.017 0.000 0.223 180 D C -1.360 174.485 176.300 -0.758 0.000 1.151 180 D CA 1.282 54.248 54.000 -1.725 0.000 0.827 180 D CB -1.247 39.014 40.800 -0.898 0.000 1.101 180 D HN 0.613 nan 8.370 nan 0.000 0.426 181 D N 0.238 120.392 120.400 -0.409 0.000 2.408 181 D HA 0.227 4.856 4.640 -0.017 0.000 0.261 181 D C 1.614 177.903 176.300 -0.019 0.000 1.190 181 D CA -0.535 53.384 54.000 -0.135 0.000 0.910 181 D CB 0.112 40.855 40.800 -0.095 0.000 1.097 181 D HN 0.186 nan 8.370 nan 0.000 0.522 182 L N 2.022 123.257 121.223 0.020 0.000 2.191 182 L HA -0.111 4.219 4.340 -0.017 0.000 0.212 182 L C 2.003 178.824 176.870 -0.082 0.000 1.103 182 L CA 1.020 55.842 54.840 -0.029 0.000 0.769 182 L CB 0.000 42.037 42.059 -0.038 0.000 0.908 182 L HN 0.400 nan 8.230 nan 0.000 0.438 183 E N 0.352 120.514 120.200 -0.064 0.000 2.015 183 E HA -0.192 4.148 4.350 -0.017 0.000 0.191 183 E C 2.355 178.906 176.600 -0.083 0.000 0.991 183 E CA 1.148 57.509 56.400 -0.065 0.000 0.802 183 E CB -0.254 29.418 29.700 -0.047 0.000 0.759 183 E HN 0.474 nan 8.360 nan 0.000 0.447 184 A N 1.386 124.161 122.820 -0.075 0.000 1.978 184 A HA -0.171 4.138 4.320 -0.017 0.000 0.220 184 A C 2.161 179.670 177.584 -0.124 0.000 1.170 184 A CA 1.026 53.017 52.037 -0.076 0.000 0.636 184 A CB -0.481 18.490 19.000 -0.048 0.000 0.810 184 A HN 0.198 nan 8.150 nan 0.000 0.448 185 L N 0.061 121.180 121.223 -0.173 0.000 1.988 185 L HA -0.116 4.214 4.340 -0.017 0.000 0.207 185 L C 2.285 178.961 176.870 -0.322 0.000 1.071 185 L CA 2.709 57.366 54.840 -0.304 0.000 0.744 185 L CB -0.882 40.929 42.059 -0.413 0.000 0.893 185 L HN 0.580 nan 8.230 nan 0.000 0.433 186 E N -0.524 119.506 120.200 -0.284 0.000 2.160 186 E HA -0.313 4.026 4.350 -0.017 0.000 0.195 186 E C 2.247 178.657 176.600 -0.316 0.000 0.991 186 E CA 1.394 57.592 56.400 -0.337 0.000 0.810 186 E CB -0.136 29.455 29.700 -0.182 0.000 0.742 186 E HN 0.478 nan 8.360 nan 0.000 0.466 187 K N 0.107 120.392 120.400 -0.193 0.000 2.103 187 K HA -0.181 4.129 4.320 -0.017 0.000 0.207 187 K C 1.851 178.361 176.600 -0.149 0.000 1.048 187 K CA 1.435 57.641 56.287 -0.135 0.000 0.930 187 K CB 0.133 32.582 32.500 -0.085 0.000 0.716 187 K HN 0.117 nan 8.250 nan 0.000 0.444 188 E N 0.400 120.493 120.200 -0.178 0.000 2.190 188 E HA -0.052 4.288 4.350 -0.017 0.000 0.191 188 E C 1.998 178.480 176.600 -0.196 0.000 0.978 188 E CA 0.356 56.669 56.400 -0.145 0.000 0.839 188 E CB 0.094 29.725 29.700 -0.115 0.000 0.787 188 E HN 0.343 nan 8.360 nan 0.000 0.473 189 L N 1.439 122.454 121.223 -0.346 0.000 2.265 189 L HA -0.194 4.135 4.340 -0.017 0.000 0.215 189 L C 2.410 179.018 176.870 -0.435 0.000 1.117 189 L CA 0.684 55.248 54.840 -0.459 0.000 0.782 189 L CB -0.309 41.272 42.059 -0.795 0.000 0.914 189 L HN 0.070 nan 8.230 nan 0.000 0.441 190 Q N -0.206 119.384 119.800 -0.350 0.000 2.077 190 Q HA -0.187 4.143 4.340 -0.017 0.000 0.206 190 Q C 0.781 176.784 176.000 0.004 0.000 0.989 190 Q CA 0.909 56.658 55.803 -0.090 0.000 0.853 190 Q CB -0.784 27.931 28.738 -0.039 0.000 0.907 190 Q HN 0.393 nan 8.270 nan 0.000 0.418 191 D N 2.002 122.387 120.400 -0.025 0.000 2.520 191 D HA -0.061 4.569 4.640 -0.017 0.000 0.243 191 D C -1.438 174.883 176.300 0.035 0.000 1.160 191 D CA -1.046 52.960 54.000 0.010 0.000 0.877 191 D CB 0.962 41.764 40.800 0.003 0.000 1.150 191 D HN 0.030 nan 8.370 nan 0.000 0.494 192 P HA -0.080 nan 4.420 nan 0.000 0.226 192 P C 0.366 177.699 177.300 0.054 0.000 1.153 192 P CA 0.470 63.608 63.100 0.064 0.000 0.777 192 P CB 0.412 32.144 31.700 0.053 0.000 0.794 193 N N -0.156 118.570 118.700 0.044 0.000 2.383 193 N HA 0.038 4.767 4.740 -0.017 0.000 0.192 193 N C 0.153 175.679 175.510 0.027 0.000 1.141 193 N CA 0.157 53.230 53.050 0.038 0.000 0.851 193 N CB 0.099 38.612 38.487 0.042 0.000 0.976 193 N HN 0.081 nan 8.380 nan 0.000 0.465 194 V N 1.785 121.725 119.914 0.042 0.000 2.461 194 V HA 0.036 4.145 4.120 -0.017 0.000 0.275 194 V C 1.513 177.670 176.094 0.105 0.000 1.047 194 V CA -0.497 61.833 62.300 0.049 0.000 0.955 194 V CB 1.024 32.869 31.823 0.036 0.000 0.988 194 V HN 0.401 nan 8.190 nan 0.000 0.471 195 C N 2.450 121.815 119.300 0.107 0.000 2.700 195 C HA 0.786 5.236 4.460 -0.017 0.000 0.297 195 C C 0.843 175.953 174.990 0.200 0.000 1.293 195 C CA 0.156 59.319 59.018 0.242 0.000 1.756 195 C CB -0.634 27.217 27.740 0.185 0.000 2.210 195 C HN 0.947 nan 8.230 nan 0.000 0.553 196 A N -0.261 122.635 122.820 0.128 0.000 2.612 196 A HA 0.684 4.993 4.320 -0.017 0.000 0.293 196 A C -1.783 175.940 177.584 0.232 0.000 1.075 196 A CA -0.170 51.943 52.037 0.126 0.000 0.680 196 A CB 0.815 19.858 19.000 0.071 0.000 1.279 196 A HN 0.509 nan 8.150 nan 0.000 0.411 197 F N 2.100 122.096 119.950 0.076 0.000 2.445 197 F HA 0.709 5.225 4.527 -0.017 0.000 0.348 197 F C -1.066 174.814 175.800 0.134 0.000 1.125 197 F CA -1.531 56.528 58.000 0.099 0.000 0.983 197 F CB 0.794 39.835 39.000 0.068 0.000 1.198 197 F HN 0.412 nan 8.300 nan 0.000 0.436 198 I N 7.290 127.748 120.570 -0.187 0.000 2.354 198 I HA 0.590 4.750 4.170 -0.017 0.000 0.292 198 I C -0.880 174.867 176.117 -0.617 0.000 0.989 198 I CA -1.029 60.066 61.300 -0.341 0.000 1.188 198 I CB 1.606 39.526 38.000 -0.134 0.000 1.342 198 I HN 0.416 nan 8.210 nan 0.000 0.457 199 V N 6.243 125.823 119.914 -0.557 0.000 3.048 199 V HA 0.357 4.467 4.120 -0.017 0.000 0.303 199 V C -0.942 175.129 176.094 -0.038 0.000 1.214 199 V CA -0.403 61.698 62.300 -0.333 0.000 0.984 199 V CB 2.705 34.246 31.823 -0.471 0.000 1.054 199 V HN 0.743 nan 8.190 nan 0.000 0.430 200 E N 5.764 126.043 120.200 0.133 0.000 2.249 200 E HA 0.329 4.669 4.350 -0.017 0.000 0.280 200 E C -1.914 174.974 176.600 0.479 0.000 1.016 200 E CA -1.711 54.803 56.400 0.190 0.000 0.830 200 E CB 2.120 31.887 29.700 0.111 0.000 1.081 200 E HN 0.520 nan 8.360 nan 0.000 0.395 201 P HA -0.120 nan 4.420 nan 0.000 0.218 201 P C 0.148 177.735 177.300 0.479 0.000 1.149 201 P CA 0.830 64.049 63.100 0.199 0.000 0.817 201 P CB 0.255 31.947 31.700 -0.013 0.000 0.785 202 V N -1.738 118.373 119.914 0.328 0.000 2.760 202 V HA 0.335 4.445 4.120 -0.017 0.000 0.309 202 V C -1.118 175.035 176.094 0.099 0.000 1.077 202 V CA -0.984 61.484 62.300 0.281 0.000 0.910 202 V CB 1.983 33.942 31.823 0.227 0.000 1.008 202 V HN -0.188 nan 8.190 nan 0.000 0.424 203 Q N 3.798 123.540 119.800 -0.097 0.000 2.281 203 Q HA 0.298 4.627 4.340 -0.017 0.000 0.267 203 Q C 1.084 177.060 176.000 -0.040 0.000 1.053 203 Q CA 0.604 56.299 55.803 -0.179 0.000 0.905 203 Q CB 1.676 30.145 28.738 -0.448 0.000 1.195 203 Q HN 1.063 nan 8.270 nan 0.000 0.398 204 G N 2.357 111.164 108.800 0.013 0.000 2.473 204 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.212 204 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.212 204 G C 1.143 176.063 174.900 0.034 0.000 1.211 204 G CA 0.255 45.379 45.100 0.041 0.000 0.813 204 G HN 0.597 nan 8.290 nan 0.000 0.541 205 E N 1.048 121.262 120.200 0.023 0.000 2.204 205 E HA 0.030 4.369 4.350 -0.017 0.000 0.195 205 E C 2.382 179.019 176.600 0.062 0.000 0.990 205 E CA 1.219 57.616 56.400 -0.005 0.000 0.821 205 E CB -0.407 29.289 29.700 -0.007 0.000 0.750 205 E HN 0.301 nan 8.360 nan 0.000 0.477 206 A N -0.602 122.273 122.820 0.091 0.000 2.206 206 A HA 0.323 4.632 4.320 -0.017 0.000 0.211 206 A C 1.530 179.201 177.584 0.144 0.000 1.158 206 A CA 0.877 53.001 52.037 0.145 0.000 0.761 206 A CB -0.414 18.602 19.000 0.027 0.000 0.801 206 A HN 0.484 nan 8.150 nan 0.000 0.473 207 G N -1.687 107.170 108.800 0.096 0.000 2.245 207 G HA2 0.095 4.045 3.960 -0.017 0.000 0.130 207 G HA3 0.095 4.045 3.960 -0.017 0.000 0.130 207 G C 0.281 175.220 174.900 0.065 0.000 1.040 207 G CA -0.240 44.916 45.100 0.094 0.000 0.713 207 G HN 1.380 nan 8.290 nan 0.000 0.488 208 V N -0.398 119.546 119.914 0.050 0.000 6.104 208 V HA -0.230 3.880 4.120 -0.017 0.000 0.260 208 V C 0.607 176.729 176.094 0.048 0.000 0.610 208 V CA 0.930 63.261 62.300 0.051 0.000 0.645 208 V CB -1.502 30.360 31.823 0.064 0.000 0.494 208 V HN 0.727 nan 8.190 nan 0.000 0.545 209 I N 2.627 123.207 120.570 0.016 0.000 2.301 209 I HA 0.341 4.501 4.170 -0.017 0.000 0.292 209 I C 0.471 176.669 176.117 0.136 0.000 1.046 209 I CA -0.293 61.029 61.300 0.037 0.000 1.282 209 I CB 1.195 39.169 38.000 -0.042 0.000 1.409 209 I HN 0.215 nan 8.210 nan 0.000 0.484 210 V N 9.321 129.341 119.914 0.176 0.000 2.498 210 V HA 0.301 4.411 4.120 -0.017 0.000 0.279 210 V C -1.841 174.417 176.094 0.272 0.000 1.048 210 V CA -1.252 61.194 62.300 0.242 0.000 0.967 210 V CB 1.001 32.924 31.823 0.166 0.000 0.988 210 V HN 0.617 nan 8.190 nan 0.000 0.473 211 P HA 0.273 nan 4.420 nan 0.000 0.276 211 P C -0.330 176.989 177.300 0.032 0.000 1.244 211 P CA -0.478 62.684 63.100 0.104 0.000 0.801 211 P CB 0.599 32.384 31.700 0.141 0.000 1.006 212 S N 0.196 115.863 115.700 -0.056 0.000 2.568 212 S HA 0.017 4.477 4.470 -0.017 0.000 0.282 212 S C 0.773 175.368 174.600 -0.007 0.000 1.338 212 S CA -0.260 57.928 58.200 -0.022 0.000 1.045 212 S CB 0.043 63.215 63.200 -0.046 0.000 0.873 212 S HN 0.361 nan 8.310 nan 0.000 0.516 213 D N 1.897 122.310 120.400 0.022 0.000 2.228 213 D HA -0.121 4.508 4.640 -0.017 0.000 0.203 213 D C 2.133 178.445 176.300 0.020 0.000 0.988 213 D CA 1.767 55.792 54.000 0.041 0.000 0.864 213 D CB -0.441 40.406 40.800 0.079 0.000 0.928 213 D HN 0.781 nan 8.370 nan 0.000 0.469 214 S N -0.535 115.173 115.700 0.012 0.000 2.436 214 S HA -0.169 4.291 4.470 -0.017 0.000 0.228 214 S C 2.048 176.640 174.600 -0.014 0.000 1.014 214 S CA 0.139 58.342 58.200 0.005 0.000 0.950 214 S CB -0.535 62.666 63.200 0.001 0.000 0.784 214 S HN 0.233 nan 8.310 nan 0.000 0.504 215 Y N 1.992 122.172 120.300 -0.199 0.000 2.030 215 Y HA -0.133 4.407 4.550 -0.017 0.000 0.274 215 Y C 1.836 177.517 175.900 -0.364 0.000 1.153 215 Y CA 1.336 59.238 58.100 -0.330 0.000 1.115 215 Y CB -0.988 37.188 38.460 -0.472 0.000 0.969 215 Y HN 0.278 nan 8.280 nan 0.000 0.488 216 F N -0.225 119.496 119.950 -0.381 0.000 2.146 216 F HA -0.086 4.430 4.527 -0.017 0.000 0.298 216 F C -0.472 175.175 175.800 -0.256 0.000 1.096 216 F CA 1.472 59.240 58.000 -0.387 0.000 1.275 216 F CB -1.801 37.098 39.000 -0.167 0.000 1.008 216 F HN 0.139 nan 8.300 nan 0.000 0.480 217 P HA -0.154 nan 4.420 nan 0.000 0.216 217 P C 1.718 178.962 177.300 -0.095 0.000 1.150 217 P CA 2.021 65.125 63.100 0.006 0.000 0.843 217 P CB -0.335 31.383 31.700 0.030 0.000 0.787 218 G N -1.005 107.692 108.800 -0.172 0.000 2.464 218 G HA2 -0.125 3.825 3.960 -0.017 0.000 0.217 218 G HA3 -0.125 3.825 3.960 -0.017 0.000 0.217 218 G C 1.571 176.281 174.900 -0.317 0.000 1.138 218 G CA 0.218 45.196 45.100 -0.202 0.000 0.793 218 G HN 0.150 nan 8.290 nan 0.000 0.539 219 V N 1.553 121.155 119.914 -0.521 0.000 2.307 219 V HA -0.109 4.001 4.120 -0.017 0.000 0.245 219 V C 3.311 179.073 176.094 -0.552 0.000 1.045 219 V CA 1.936 63.850 62.300 -0.643 0.000 1.024 219 V CB -0.722 30.536 31.823 -0.941 0.000 0.651 219 V HN 0.431 nan 8.190 nan 0.000 0.449 220 A N -0.740 121.772 122.820 -0.514 0.000 1.940 220 A HA -0.236 4.073 4.320 -0.017 0.000 0.219 220 A C 2.489 180.005 177.584 -0.112 0.000 1.176 220 A CA 2.464 54.331 52.037 -0.285 0.000 0.631 220 A CB -0.619 18.354 19.000 -0.045 0.000 0.814 220 A HN 0.501 nan 8.150 nan 0.000 0.446 221 S N -0.445 115.189 115.700 -0.110 0.000 2.335 221 S HA 0.001 4.461 4.470 -0.017 0.000 0.217 221 S C 1.833 176.422 174.600 -0.018 0.000 1.032 221 S CA 1.168 59.339 58.200 -0.047 0.000 0.985 221 S CB -0.442 62.730 63.200 -0.046 0.000 0.896 221 S HN 0.514 nan 8.310 nan 0.000 0.445 222 L N 0.806 122.002 121.223 -0.045 0.000 2.129 222 L HA -0.219 4.110 4.340 -0.017 0.000 0.212 222 L C 2.509 179.448 176.870 0.115 0.000 1.087 222 L CA 0.896 55.766 54.840 0.050 0.000 0.757 222 L CB -0.763 41.242 42.059 -0.091 0.000 0.896 222 L HN 0.456 nan 8.230 nan 0.000 0.434 223 C N -0.450 118.854 119.300 0.007 0.000 2.489 223 C HA -0.140 4.310 4.460 -0.017 0.000 0.279 223 C C 2.898 177.957 174.990 0.115 0.000 1.266 223 C CA 0.733 59.793 59.018 0.070 0.000 1.707 223 C CB -0.540 27.237 27.740 0.061 0.000 2.059 223 C HN 0.480 nan 8.230 nan 0.000 0.481 224 K N 1.489 121.937 120.400 0.081 0.000 2.147 224 K HA -0.220 4.090 4.320 -0.017 0.000 0.205 224 K C 2.125 178.762 176.600 0.062 0.000 1.049 224 K CA 1.590 57.924 56.287 0.079 0.000 0.936 224 K CB -0.237 32.298 32.500 0.058 0.000 0.722 224 K HN 0.494 nan 8.250 nan 0.000 0.446 225 K N -0.280 120.148 120.400 0.047 0.000 2.001 225 K HA -0.155 4.155 4.320 -0.017 0.000 0.208 225 K C 1.187 177.723 176.600 -0.106 0.000 1.048 225 K CA 1.386 57.644 56.287 -0.049 0.000 0.932 225 K CB -0.136 32.310 32.500 -0.090 0.000 0.715 225 K HN 0.205 nan 8.250 nan 0.000 0.437 226 Y N 1.102 121.411 120.300 0.016 0.000 2.462 226 Y HA 0.077 4.617 4.550 -0.017 0.000 0.293 226 Y C 0.043 175.987 175.900 0.073 0.000 1.195 226 Y CA 0.107 58.225 58.100 0.030 0.000 1.276 226 Y CB -0.125 38.340 38.460 0.009 0.000 1.082 226 Y HN 0.296 nan 8.280 nan 0.000 0.514 227 N N 0.546 119.362 118.700 0.192 0.000 2.681 227 N HA -0.178 4.552 4.740 -0.017 0.000 0.259 227 N C -1.811 173.890 175.510 0.319 0.000 1.066 227 N CA 0.399 53.590 53.050 0.235 0.000 0.717 227 N CB -1.202 37.413 38.487 0.213 0.000 0.885 227 N HN 0.052 nan 8.380 nan 0.000 0.547 228 V N 2.227 122.280 119.914 0.231 0.000 2.656 228 V HA 0.415 4.525 4.120 -0.017 0.000 0.307 228 V C 0.667 176.786 176.094 0.042 0.000 1.051 228 V CA -0.961 61.449 62.300 0.182 0.000 0.893 228 V CB 1.963 33.885 31.823 0.166 0.000 0.999 228 V HN 0.252 nan 8.190 nan 0.000 0.426 229 L N 4.790 125.923 121.223 -0.150 0.000 2.534 229 L HA 0.156 4.485 4.340 -0.017 0.000 0.271 229 L C -0.298 176.617 176.870 0.075 0.000 1.178 229 L CA 0.184 54.890 54.840 -0.223 0.000 0.907 229 L CB 0.004 41.803 42.059 -0.433 0.000 1.164 229 L HN 0.603 nan 8.230 nan 0.000 0.482 230 F N 5.934 125.853 119.950 -0.051 0.000 2.377 230 F HA 0.367 4.884 4.527 -0.017 0.000 0.360 230 F C -0.343 175.436 175.800 -0.036 0.000 1.147 230 F CA -1.058 56.956 58.000 0.023 0.000 1.170 230 F CB 0.449 39.490 39.000 0.068 0.000 1.339 230 F HN 0.003 nan 8.300 nan 0.000 0.552 231 V N 6.450 126.335 119.914 -0.048 0.000 2.350 231 V HA 0.628 4.737 4.120 -0.017 0.000 0.276 231 V C 0.326 176.233 176.094 -0.312 0.000 1.028 231 V CA -0.699 61.447 62.300 -0.256 0.000 0.860 231 V CB 0.661 32.387 31.823 -0.162 0.000 0.990 231 V HN 0.911 nan 8.190 nan 0.000 0.453 232 A N 3.441 126.005 122.820 -0.427 0.000 2.260 232 A HA 0.508 4.818 4.320 -0.017 0.000 0.308 232 A C -0.121 177.308 177.584 -0.259 0.000 1.254 232 A CA -0.431 51.427 52.037 -0.299 0.000 0.874 232 A CB 0.428 19.220 19.000 -0.346 0.000 1.153 232 A HN 0.775 nan 8.150 nan 0.000 0.527 233 D N 2.554 122.814 120.400 -0.233 0.000 2.393 233 D HA 0.137 4.766 4.640 -0.017 0.000 0.232 233 D C 0.212 176.438 176.300 -0.122 0.000 1.192 233 D CA 0.167 54.038 54.000 -0.213 0.000 0.882 233 D CB 0.591 41.202 40.800 -0.314 0.000 1.038 233 D HN 0.531 nan 8.370 nan 0.000 0.499 234 E N 2.929 123.050 120.200 -0.131 0.000 2.569 234 E HA 0.052 4.392 4.350 -0.017 0.000 0.205 234 E C 1.579 178.134 176.600 -0.075 0.000 1.006 234 E CA -0.058 56.282 56.400 -0.099 0.000 0.985 234 E CB 0.976 30.595 29.700 -0.137 0.000 1.060 234 E HN 0.337 nan 8.360 nan 0.000 0.460 235 V N 1.150 121.030 119.914 -0.058 0.000 2.392 235 V HA -0.264 3.846 4.120 -0.017 0.000 0.249 235 V C 2.210 178.299 176.094 -0.009 0.000 1.059 235 V CA 1.707 63.985 62.300 -0.036 0.000 1.051 235 V CB -0.183 31.631 31.823 -0.015 0.000 0.658 235 V HN 0.291 nan 8.190 nan 0.000 0.455 236 Q N -0.404 119.401 119.800 0.009 0.000 2.324 236 Q HA -0.013 4.316 4.340 -0.017 0.000 0.207 236 Q C 2.388 178.401 176.000 0.021 0.000 0.928 236 Q CA 1.532 57.352 55.803 0.028 0.000 0.890 236 Q CB -0.245 28.524 28.738 0.052 0.000 1.001 236 Q HN 0.801 nan 8.270 nan 0.000 0.517 237 T N -1.832 112.731 114.554 0.016 0.000 3.067 237 T HA 0.152 4.492 4.350 -0.017 0.000 0.261 237 T C 1.089 175.790 174.700 0.002 0.000 1.110 237 T CA 0.474 62.587 62.100 0.021 0.000 1.113 237 T CB -0.019 68.870 68.868 0.034 0.000 0.917 237 T HN 0.144 nan 8.240 nan 0.000 0.499 238 G N 0.917 109.708 108.800 -0.014 0.000 2.535 238 G HA2 0.508 4.458 3.960 -0.017 0.000 0.282 238 G HA3 0.508 4.458 3.960 -0.017 0.000 0.282 238 G C -0.050 174.855 174.900 0.008 0.000 1.350 238 G CA -0.980 44.113 45.100 -0.012 0.000 1.039 238 G HN 0.632 nan 8.290 nan 0.000 0.509 239 L N -0.649 120.599 121.223 0.043 0.000 3.634 239 L HA -0.265 4.065 4.340 -0.017 0.000 0.423 239 L C 1.657 178.527 176.870 -0.000 0.000 1.253 239 L CA 0.559 55.426 54.840 0.045 0.000 0.885 239 L CB -1.807 40.281 42.059 0.047 0.000 1.789 239 L HN 1.775 nan 8.230 nan 0.000 0.904 240 G N -0.789 108.000 108.800 -0.017 0.000 2.258 240 G HA2 -0.388 3.561 3.960 -0.017 0.000 0.233 240 G HA3 -0.388 3.561 3.960 -0.017 0.000 0.233 240 G C 0.796 175.685 174.900 -0.018 0.000 1.006 240 G CA 0.677 45.760 45.100 -0.028 0.000 0.620 240 G HN 0.417 nan 8.290 nan 0.000 0.511 241 R N 1.640 122.131 120.500 -0.014 0.000 2.119 241 R HA -0.078 4.252 4.340 -0.017 0.000 0.246 241 R C 2.521 178.830 176.300 0.015 0.000 1.146 241 R CA 3.089 59.181 56.100 -0.013 0.000 0.962 241 R CB -1.000 29.296 30.300 -0.007 0.000 0.863 241 R HN 0.853 nan 8.270 nan 0.000 0.442 242 T N -4.247 110.340 114.554 0.054 0.000 3.176 242 T HA 0.409 4.748 4.350 -0.017 0.000 0.263 242 T C 1.083 175.914 174.700 0.219 0.000 1.021 242 T CA 0.233 62.410 62.100 0.130 0.000 0.905 242 T CB 0.544 69.526 68.868 0.190 0.000 1.057 242 T HN 0.425 nan 8.240 nan 0.000 0.558 243 G N 1.060 109.922 108.800 0.103 0.000 2.259 243 G HA2 -0.157 3.792 3.960 -0.017 0.000 0.217 243 G HA3 -0.157 3.792 3.960 -0.017 0.000 0.217 243 G C -0.058 174.838 174.900 -0.008 0.000 1.001 243 G CA -0.236 44.919 45.100 0.091 0.000 0.627 243 G HN 0.595 nan 8.290 nan 0.000 0.501 244 K N -0.255 120.082 120.400 -0.104 0.000 2.352 244 K HA 0.711 5.021 4.320 -0.017 0.000 0.240 244 K C 1.326 177.838 176.600 -0.145 0.000 1.017 244 K CA -0.929 55.233 56.287 -0.208 0.000 0.851 244 K CB 1.249 33.506 32.500 -0.406 0.000 1.261 244 K HN 0.040 nan 8.250 nan 0.000 0.451 245 L N 0.319 121.443 121.223 -0.165 0.000 2.083 245 L HA -0.013 4.317 4.340 -0.017 0.000 0.209 245 L C 0.331 177.229 176.870 0.048 0.000 1.083 245 L CA 1.283 56.085 54.840 -0.065 0.000 0.752 245 L CB 0.043 42.000 42.059 -0.170 0.000 0.899 245 L HN 0.237 nan 8.230 nan 0.000 0.433 246 L N -2.030 119.174 121.223 -0.032 0.000 2.406 246 L HA 0.155 4.484 4.340 -0.017 0.000 0.272 246 L C 0.812 177.598 176.870 -0.141 0.000 0.980 246 L CA -0.592 54.234 54.840 -0.023 0.000 0.831 246 L CB 2.278 44.364 42.059 0.045 0.000 1.253 246 L HN -0.041 nan 8.230 nan 0.000 0.406 247 C N 1.056 120.269 119.300 -0.145 0.000 2.403 247 C HA -0.183 4.267 4.460 -0.017 0.000 0.279 247 C C 2.646 177.401 174.990 -0.392 0.000 1.269 247 C CA 1.933 60.828 59.018 -0.204 0.000 1.774 247 C CB -0.652 27.055 27.740 -0.054 0.000 1.993 247 C HN 0.998 nan 8.230 nan 0.000 0.496 248 T N -2.783 111.597 114.554 -0.291 0.000 2.897 248 T HA -0.266 4.074 4.350 -0.017 0.000 0.271 248 T C 1.467 176.035 174.700 -0.220 0.000 1.084 248 T CA 1.975 63.909 62.100 -0.277 0.000 1.123 248 T CB -0.942 67.877 68.868 -0.082 0.000 0.865 248 T HN 0.817 nan 8.240 nan 0.000 0.496 249 H N 0.599 119.497 119.070 -0.287 0.000 2.543 249 H HA -0.047 4.498 4.556 -0.017 0.000 0.286 249 H C 2.068 177.235 175.328 -0.269 0.000 1.037 249 H CA 1.164 57.072 56.048 -0.233 0.000 1.250 249 H CB -0.237 29.385 29.762 -0.234 0.000 1.373 249 H HN 0.454 nan 8.280 nan 0.000 0.580 250 H N -1.107 117.757 119.070 -0.343 0.000 2.436 250 H HA -0.079 4.467 4.556 -0.017 0.000 0.294 250 H C 0.860 176.054 175.328 -0.223 0.000 1.048 250 H CA 1.349 57.184 56.048 -0.356 0.000 1.353 250 H CB -0.071 29.358 29.762 -0.556 0.000 1.414 250 H HN 0.625 nan 8.280 nan 0.000 0.536 251 Y N -0.676 119.684 120.300 0.100 0.000 2.457 251 Y HA 0.234 4.774 4.550 -0.017 0.000 0.263 251 Y C 1.689 177.611 175.900 0.038 0.000 1.164 251 Y CA -0.050 58.105 58.100 0.092 0.000 1.274 251 Y CB 0.573 39.120 38.460 0.145 0.000 1.097 251 Y HN 0.146 nan 8.280 nan 0.000 0.523 252 G N 1.712 110.526 108.800 0.024 0.000 2.283 252 G HA2 -0.279 3.671 3.960 -0.017 0.000 0.280 252 G HA3 -0.279 3.671 3.960 -0.017 0.000 0.280 252 G C -0.012 174.918 174.900 0.050 0.000 1.029 252 G CA 0.466 45.540 45.100 -0.043 0.000 0.840 252 G HN 0.386 nan 8.290 nan 0.000 0.505 253 V N -3.730 116.262 119.914 0.131 0.000 2.881 253 V HA 0.918 5.028 4.120 -0.017 0.000 0.316 253 V C 0.026 176.231 176.094 0.185 0.000 1.070 253 V CA -1.332 61.091 62.300 0.204 0.000 0.976 253 V CB 2.155 34.194 31.823 0.360 0.000 1.038 253 V HN 0.381 nan 8.190 nan 0.000 0.446 254 K N 3.124 123.639 120.400 0.191 0.000 2.507 254 K HA 0.623 4.933 4.320 -0.017 0.000 0.253 254 K C -2.794 173.882 176.600 0.126 0.000 0.969 254 K CA -1.746 54.618 56.287 0.128 0.000 0.908 254 K CB 1.635 34.162 32.500 0.045 0.000 1.127 254 K HN 0.655 nan 8.250 nan 0.000 0.437 255 P HA 0.059 nan 4.420 nan 0.000 0.272 255 P C -0.212 177.031 177.300 -0.096 0.000 1.223 255 P CA -0.301 62.504 63.100 -0.492 0.000 0.784 255 P CB 0.715 31.861 31.700 -0.923 0.000 0.923 256 D N -0.268 120.065 120.400 -0.112 0.000 2.178 256 D HA -0.023 4.606 4.640 -0.017 0.000 0.202 256 D C 0.315 176.582 176.300 -0.055 0.000 0.974 256 D CA 1.430 55.422 54.000 -0.013 0.000 0.841 256 D CB 0.227 40.971 40.800 -0.094 0.000 0.953 256 D HN 0.080 nan 8.370 nan 0.000 0.478 257 V N 1.861 121.631 119.914 -0.240 0.000 2.686 257 V HA 0.288 4.398 4.120 -0.017 0.000 0.306 257 V C -0.415 175.421 176.094 -0.430 0.000 1.065 257 V CA -0.767 61.333 62.300 -0.334 0.000 0.894 257 V CB 3.033 34.699 31.823 -0.262 0.000 1.004 257 V HN -0.082 nan 8.190 nan 0.000 0.424 258 I N 5.113 125.357 120.570 -0.542 0.000 2.433 258 I HA 0.488 4.648 4.170 -0.017 0.000 0.292 258 I C -0.439 175.439 176.117 -0.398 0.000 1.001 258 I CA -0.473 60.535 61.300 -0.486 0.000 1.119 258 I CB 1.983 39.625 38.000 -0.596 0.000 1.289 258 I HN 0.388 nan 8.210 nan 0.000 0.438 259 L N 6.577 127.616 121.223 -0.307 0.000 2.295 259 L HA 0.599 4.929 4.340 -0.017 0.000 0.285 259 L C -0.446 176.288 176.870 -0.228 0.000 1.035 259 L CA -0.559 54.137 54.840 -0.240 0.000 0.806 259 L CB 1.513 43.467 42.059 -0.174 0.000 1.214 259 L HN 0.354 nan 8.230 nan 0.000 0.426 260 L N 2.072 123.165 121.223 -0.217 0.000 2.354 260 L HA 0.931 5.261 4.340 -0.017 0.000 0.264 260 L C 0.287 177.090 176.870 -0.111 0.000 1.008 260 L CA -0.424 54.303 54.840 -0.188 0.000 0.819 260 L CB 2.258 44.155 42.059 -0.270 0.000 1.339 260 L HN 0.779 nan 8.230 nan 0.000 0.420 261 G N -0.597 108.160 108.800 -0.071 0.000 2.588 261 G HA2 0.371 4.320 3.960 -0.017 0.000 0.281 261 G HA3 0.371 4.320 3.960 -0.017 0.000 0.281 261 G C -0.716 174.177 174.900 -0.012 0.000 1.223 261 G CA -0.248 44.831 45.100 -0.035 0.000 0.871 261 G HN 0.393 nan 8.290 nan 0.000 0.492 262 K N -1.064 119.337 120.400 0.002 0.000 7.614 262 K HA -0.347 3.963 4.320 -0.017 0.000 0.367 262 K C 2.244 178.851 176.600 0.013 0.000 0.578 262 K CA 2.867 59.161 56.287 0.012 0.000 1.269 262 K CB -2.017 30.493 32.500 0.018 0.000 0.795 262 K HN 1.513 nan 8.250 nan 0.000 0.991 263 A N 1.545 124.368 122.820 0.005 0.000 2.121 263 A HA 0.027 4.337 4.320 -0.017 0.000 0.218 263 A C 2.396 179.990 177.584 0.016 0.000 1.154 263 A CA 1.621 53.660 52.037 0.003 0.000 0.679 263 A CB -0.476 18.520 19.000 -0.007 0.000 0.795 263 A HN 0.385 nan 8.150 nan 0.000 0.458 264 L N 0.099 121.334 121.223 0.021 0.000 2.211 264 L HA -0.254 4.076 4.340 -0.017 0.000 0.216 264 L C 2.391 179.278 176.870 0.028 0.000 1.092 264 L CA 1.768 56.626 54.840 0.029 0.000 0.767 264 L CB -0.226 41.846 42.059 0.021 0.000 0.894 264 L HN 0.674 nan 8.230 nan 0.000 0.437 265 S N -2.307 113.421 115.700 0.046 0.000 2.666 265 S HA 0.218 4.678 4.470 -0.017 0.000 0.239 265 S C 1.297 175.961 174.600 0.107 0.000 1.031 265 S CA 0.250 58.495 58.200 0.075 0.000 1.015 265 S CB 0.904 64.188 63.200 0.140 0.000 0.981 265 S HN 0.423 nan 8.310 nan 0.000 0.547 266 G N 1.354 110.196 108.800 0.070 0.000 2.321 266 G HA2 0.028 3.978 3.960 -0.017 0.000 0.287 266 G HA3 0.028 3.978 3.960 -0.017 0.000 0.287 266 G C 1.216 176.226 174.900 0.184 0.000 1.018 266 G CA 0.476 45.636 45.100 0.100 0.000 0.855 266 G HN 1.912 nan 8.290 nan 0.000 0.507 267 G N -2.005 106.856 108.800 0.102 0.000 2.162 267 G HA2 -0.332 3.617 3.960 -0.017 0.000 0.260 267 G HA3 -0.332 3.617 3.960 -0.017 0.000 0.260 267 G C 0.607 175.512 174.900 0.009 0.000 0.976 267 G CA 1.296 46.410 45.100 0.023 0.000 0.655 267 G HN 1.053 nan 8.290 nan 0.000 0.533 268 H N -1.833 117.272 119.070 0.058 0.000 2.548 268 H HA 0.488 5.034 4.556 -0.017 0.000 0.265 268 H C 0.284 175.715 175.328 0.171 0.000 0.969 268 H CA 1.364 57.469 56.048 0.095 0.000 1.155 268 H CB 0.218 30.036 29.762 0.094 0.000 1.394 268 H HN 0.599 nan 8.280 nan 0.000 0.570 269 Y N -1.019 119.329 120.300 0.080 0.000 2.573 269 Y HA 0.262 4.802 4.550 -0.017 0.000 0.328 269 Y C -2.894 173.013 175.900 0.011 0.000 1.170 269 Y CA -2.675 55.448 58.100 0.038 0.000 1.078 269 Y CB 1.649 40.141 38.460 0.053 0.000 1.341 269 Y HN -0.169 nan 8.280 nan 0.000 0.459 270 P HA 0.439 nan 4.420 nan 0.000 0.281 270 P C -1.125 176.276 177.300 0.170 0.000 1.286 270 P CA 0.561 63.662 63.100 0.002 0.000 0.772 270 P CB 0.284 31.905 31.700 -0.131 0.000 0.862 271 I N 1.879 122.524 120.570 0.125 0.000 2.656 271 I HA 0.488 4.648 4.170 -0.017 0.000 0.292 271 I C -0.021 176.119 176.117 0.039 0.000 1.144 271 I CA -0.640 60.725 61.300 0.108 0.000 1.038 271 I CB 2.484 40.546 38.000 0.104 0.000 1.244 271 I HN 0.294 nan 8.210 nan 0.000 0.420 272 S N 3.768 119.477 115.700 0.015 0.000 2.651 272 S HA 0.998 5.457 4.470 -0.017 0.000 0.279 272 S C -1.010 173.562 174.600 -0.047 0.000 1.148 272 S CA -0.708 57.477 58.200 -0.025 0.000 0.837 272 S CB 2.699 65.879 63.200 -0.033 0.000 1.138 272 S HN 1.038 nan 8.310 nan 0.000 0.478 273 A N 0.441 123.208 122.820 -0.089 0.000 2.604 273 A HA 0.769 5.079 4.320 -0.017 0.000 0.295 273 A C -1.530 175.955 177.584 -0.164 0.000 1.067 273 A CA -0.771 51.197 52.037 -0.114 0.000 0.683 273 A CB 0.957 19.886 19.000 -0.119 0.000 1.281 273 A HN 0.859 nan 8.150 nan 0.000 0.407 274 I N 1.475 121.948 120.570 -0.162 0.000 2.433 274 I HA 0.437 4.596 4.170 -0.017 0.000 0.292 274 I C -0.975 175.000 176.117 -0.236 0.000 1.001 274 I CA -0.493 60.684 61.300 -0.205 0.000 1.119 274 I CB 1.723 39.628 38.000 -0.158 0.000 1.289 274 I HN 0.509 nan 8.210 nan 0.000 0.438 275 L N 6.218 127.221 121.223 -0.366 0.000 2.329 275 L HA 0.915 5.244 4.340 -0.017 0.000 0.279 275 L C -0.189 176.382 176.870 -0.499 0.000 1.014 275 L CA -0.254 54.324 54.840 -0.438 0.000 0.814 275 L CB 1.806 43.454 42.059 -0.686 0.000 1.257 275 L HN 0.749 nan 8.230 nan 0.000 0.424 276 A N 2.342 125.026 122.820 -0.227 0.000 2.601 276 A HA 0.615 4.924 4.320 -0.017 0.000 0.291 276 A C -1.470 176.194 177.584 0.134 0.000 1.075 276 A CA -0.823 51.182 52.037 -0.054 0.000 0.671 276 A CB 1.340 20.284 19.000 -0.093 0.000 1.277 276 A HN 0.562 nan 8.150 nan 0.000 0.417 277 N N 0.283 119.085 118.700 0.170 0.000 2.434 277 N HA 0.202 4.931 4.740 -0.017 0.000 0.266 277 N C 0.080 175.641 175.510 0.085 0.000 1.223 277 N CA -0.400 52.725 53.050 0.126 0.000 0.972 277 N CB 0.680 39.224 38.487 0.095 0.000 1.207 277 N HN 0.623 nan 8.380 nan 0.000 0.525 278 D N 0.333 120.778 120.400 0.076 0.000 2.158 278 D HA -0.184 4.446 4.640 -0.017 0.000 0.197 278 D C 1.180 177.539 176.300 0.097 0.000 0.995 278 D CA 1.244 55.289 54.000 0.076 0.000 0.846 278 D CB -0.145 40.693 40.800 0.064 0.000 0.941 278 D HN 0.631 nan 8.370 nan 0.000 0.456 279 D N 0.633 121.100 120.400 0.112 0.000 2.178 279 D HA -0.132 4.498 4.640 -0.017 0.000 0.201 279 D C 2.119 178.566 176.300 0.246 0.000 0.980 279 D CA 1.452 55.552 54.000 0.167 0.000 0.842 279 D CB -0.518 40.392 40.800 0.183 0.000 0.948 279 D HN 0.359 nan 8.370 nan 0.000 0.472 280 V N -1.896 118.114 119.914 0.159 0.000 2.436 280 V HA 0.027 4.137 4.120 -0.017 0.000 0.240 280 V C 2.674 178.847 176.094 0.131 0.000 1.040 280 V CA 0.844 63.230 62.300 0.144 0.000 1.052 280 V CB -0.766 30.991 31.823 -0.110 0.000 0.707 280 V HN -0.019 nan 8.190 nan 0.000 0.469 281 M N 0.673 120.318 119.600 0.076 0.000 2.159 281 M HA 0.049 4.519 4.480 -0.017 0.000 0.263 281 M C 1.803 178.148 176.300 0.075 0.000 1.063 281 M CA 1.871 57.205 55.300 0.057 0.000 1.110 281 M CB -0.804 31.817 32.600 0.035 0.000 1.374 281 M HN 0.346 nan 8.290 nan 0.000 0.411 282 L N -0.952 120.324 121.223 0.089 0.000 2.622 282 L HA -0.086 4.244 4.340 -0.017 0.000 0.233 282 L C 1.811 178.738 176.870 0.094 0.000 1.156 282 L CA -0.213 54.676 54.840 0.083 0.000 0.866 282 L CB -0.534 41.572 42.059 0.078 0.000 0.980 282 L HN 0.123 nan 8.230 nan 0.000 0.448 283 V N 0.120 120.105 119.914 0.120 0.000 2.667 283 V HA -0.131 3.979 4.120 -0.017 0.000 0.252 283 V C 1.242 177.401 176.094 0.109 0.000 1.065 283 V CA 0.818 63.195 62.300 0.128 0.000 1.083 283 V CB -0.174 31.762 31.823 0.188 0.000 0.692 283 V HN 0.254 nan 8.190 nan 0.000 0.468 284 L N 1.742 123.021 121.223 0.095 0.000 2.331 284 L HA 0.351 4.681 4.340 -0.017 0.000 0.278 284 L C 0.076 176.996 176.870 0.084 0.000 1.106 284 L CA -0.041 54.852 54.840 0.088 0.000 0.824 284 L CB 0.477 42.572 42.059 0.060 0.000 1.142 284 L HN 0.089 nan 8.230 nan 0.000 0.443 285 K N 2.811 123.271 120.400 0.101 0.000 2.208 285 K HA 0.551 4.861 4.320 -0.017 0.000 0.247 285 K C -2.364 174.311 176.600 0.125 0.000 0.953 285 K CA -2.020 54.322 56.287 0.092 0.000 0.837 285 K CB 0.867 33.412 32.500 0.075 0.000 1.131 285 K HN 0.252 nan 8.250 nan 0.000 0.431 286 P HA 0.104 nan 4.420 nan 0.000 0.261 286 P C -0.306 177.063 177.300 0.116 0.000 1.183 286 P CA 0.231 63.398 63.100 0.112 0.000 0.761 286 P CB 0.388 32.127 31.700 0.065 0.000 0.785 287 G N 1.268 110.176 108.800 0.179 0.000 2.727 287 G HA2 0.426 4.375 3.960 -0.017 0.000 0.289 287 G HA3 0.426 4.375 3.960 -0.017 0.000 0.289 287 G C -1.354 173.428 174.900 -0.198 0.000 1.418 287 G CA -0.513 44.531 45.100 -0.093 0.000 0.818 287 G HN 0.319 nan 8.290 nan 0.000 0.486 288 E N 0.248 120.258 120.200 -0.316 0.000 1.932 288 E HA 0.389 4.729 4.350 -0.017 0.000 0.259 288 E C -0.408 176.018 176.600 -0.291 0.000 1.099 288 E CA -0.234 56.041 56.400 -0.208 0.000 0.970 288 E CB -0.607 29.012 29.700 -0.135 0.000 1.143 288 E HN 0.464 nan 8.360 nan 0.000 0.441 289 H N 0.572 119.621 119.070 -0.035 0.000 2.496 289 H HA 0.526 5.071 4.556 -0.017 0.000 0.342 289 H C 0.829 176.138 175.328 -0.033 0.000 1.170 289 H CA -0.186 55.846 56.048 -0.027 0.000 1.274 289 H CB 1.356 31.103 29.762 -0.026 0.000 1.538 289 H HN 0.522 nan 8.280 nan 0.000 0.542 290 G N 0.311 109.173 108.800 0.104 0.000 2.554 290 G HA2 0.162 4.112 3.960 -0.017 0.000 0.238 290 G HA3 0.162 4.112 3.960 -0.017 0.000 0.238 290 G C -0.332 174.587 174.900 0.032 0.000 1.259 290 G CA -0.657 44.472 45.100 0.048 0.000 0.843 290 G HN 0.702 nan 8.290 nan 0.000 0.582 291 S N 0.108 115.812 115.700 0.006 0.000 2.558 291 S HA 0.353 4.812 4.470 -0.017 0.000 0.293 291 S C 0.286 174.891 174.600 0.008 0.000 1.292 291 S CA -0.134 58.056 58.200 -0.017 0.000 1.063 291 S CB 0.563 63.748 63.200 -0.025 0.000 0.831 291 S HN 0.813 nan 8.310 nan 0.000 0.499 292 T N 1.063 115.604 114.554 -0.022 0.000 2.903 292 T HA 0.405 4.745 4.350 -0.017 0.000 0.299 292 T C -0.323 174.365 174.700 -0.021 0.000 1.093 292 T CA -0.645 61.474 62.100 0.030 0.000 1.002 292 T CB 0.833 69.714 68.868 0.023 0.000 1.127 292 T HN 0.492 nan 8.240 nan 0.000 0.488 293 Y N 1.130 121.450 120.300 0.033 0.000 2.546 293 Y HA 0.301 4.840 4.550 -0.017 0.000 0.287 293 Y C 1.991 177.932 175.900 0.069 0.000 1.158 293 Y CA 0.039 58.182 58.100 0.071 0.000 1.307 293 Y CB -0.045 38.478 38.460 0.105 0.000 1.036 293 Y HN 0.882 nan 8.280 nan 0.000 0.532 294 G N -0.262 108.627 108.800 0.149 0.000 2.313 294 G HA2 0.347 4.297 3.960 -0.017 0.000 0.250 294 G HA3 0.347 4.297 3.960 -0.017 0.000 0.250 294 G C 1.050 175.973 174.900 0.038 0.000 1.281 294 G CA 0.276 45.428 45.100 0.088 0.000 0.917 294 G HN 0.577 nan 8.290 nan 0.000 0.501 295 G N 1.749 110.571 108.800 0.036 0.000 2.148 295 G HA2 -0.310 3.640 3.960 -0.017 0.000 0.254 295 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.254 295 G C 0.485 175.385 174.900 0.001 0.000 0.981 295 G CA 0.422 45.526 45.100 0.007 0.000 0.670 295 G HN 1.468 nan 8.290 nan 0.000 0.528 296 N N 0.122 118.833 118.700 0.018 0.000 2.416 296 N HA 0.439 5.168 4.740 -0.017 0.000 0.246 296 N C -0.823 174.662 175.510 -0.041 0.000 1.260 296 N CA -0.768 52.281 53.050 -0.000 0.000 0.897 296 N CB 0.816 39.334 38.487 0.051 0.000 1.110 296 N HN 0.066 nan 8.380 nan 0.000 0.439 297 P HA -0.164 nan 4.420 nan 0.000 0.216 297 P C 1.359 178.602 177.300 -0.094 0.000 1.150 297 P CA 0.623 63.699 63.100 -0.040 0.000 0.837 297 P CB 0.078 31.770 31.700 -0.012 0.000 0.786 298 L N -0.097 121.046 121.223 -0.133 0.000 2.027 298 L HA -0.011 4.319 4.340 -0.017 0.000 0.206 298 L C 2.315 178.948 176.870 -0.396 0.000 1.074 298 L CA 2.008 56.716 54.840 -0.219 0.000 0.745 298 L CB -1.661 40.285 42.059 -0.188 0.000 0.898 298 L HN -0.111 nan 8.230 nan 0.000 0.433 299 A N -0.374 122.099 122.820 -0.577 0.000 1.908 299 A HA -0.150 4.160 4.320 -0.017 0.000 0.218 299 A C 2.458 179.906 177.584 -0.227 0.000 1.181 299 A CA 1.979 53.696 52.037 -0.534 0.000 0.627 299 A CB -1.213 17.570 19.000 -0.362 0.000 0.818 299 A HN 0.584 nan 8.150 nan 0.000 0.445 300 A N -0.237 122.492 122.820 -0.153 0.000 1.908 300 A HA 0.130 4.440 4.320 -0.017 0.000 0.218 300 A C 2.502 180.023 177.584 -0.105 0.000 1.181 300 A CA 2.233 54.217 52.037 -0.088 0.000 0.627 300 A CB -0.974 17.996 19.000 -0.050 0.000 0.818 300 A HN 1.063 nan 8.150 nan 0.000 0.445 301 A N -0.239 122.508 122.820 -0.122 0.000 1.897 301 A HA 0.000 4.310 4.320 -0.017 0.000 0.215 301 A C 2.115 179.612 177.584 -0.144 0.000 1.181 301 A CA 1.356 53.320 52.037 -0.123 0.000 0.620 301 A CB -0.570 18.368 19.000 -0.103 0.000 0.821 301 A HN 0.475 nan 8.150 nan 0.000 0.443 302 I N -0.659 119.820 120.570 -0.151 0.000 2.163 302 I HA -0.326 3.834 4.170 -0.017 0.000 0.243 302 I C 2.735 178.776 176.117 -0.126 0.000 1.085 302 I CA 1.369 62.585 61.300 -0.139 0.000 1.347 302 I CB -0.439 37.491 38.000 -0.117 0.000 1.044 302 I HN 0.584 nan 8.210 nan 0.000 0.408 303 C N 0.485 119.720 119.300 -0.107 0.000 2.413 303 C HA -0.133 4.317 4.460 -0.017 0.000 0.276 303 C C 2.903 177.816 174.990 -0.128 0.000 1.236 303 C CA 1.050 60.024 59.018 -0.074 0.000 1.735 303 C CB -0.752 26.968 27.740 -0.032 0.000 2.031 303 C HN 0.365 nan 8.230 nan 0.000 0.474 304 V N 0.930 120.712 119.914 -0.219 0.000 2.287 304 V HA -0.200 3.910 4.120 -0.017 0.000 0.248 304 V C 2.605 178.444 176.094 -0.426 0.000 1.053 304 V CA 2.592 64.600 62.300 -0.487 0.000 1.027 304 V CB -0.978 30.535 31.823 -0.516 0.000 0.646 304 V HN 0.631 nan 8.190 nan 0.000 0.447 305 E N 0.571 120.605 120.200 -0.277 0.000 2.110 305 E HA -0.150 4.189 4.350 -0.017 0.000 0.193 305 E C 2.102 178.578 176.600 -0.208 0.000 0.988 305 E CA 1.535 57.799 56.400 -0.227 0.000 0.804 305 E CB -0.496 29.093 29.700 -0.186 0.000 0.745 305 E HN 0.522 nan 8.360 nan 0.000 0.458 306 A N 0.472 123.185 122.820 -0.178 0.000 1.933 306 A HA -0.118 4.192 4.320 -0.017 0.000 0.218 306 A C 2.270 179.789 177.584 -0.108 0.000 1.175 306 A CA 1.328 53.276 52.037 -0.148 0.000 0.628 306 A CB -0.601 18.348 19.000 -0.085 0.000 0.814 306 A HN 0.342 nan 8.150 nan 0.000 0.444 307 L N -1.002 120.182 121.223 -0.066 0.000 2.109 307 L HA -0.145 4.184 4.340 -0.017 0.000 0.207 307 L C 2.540 179.409 176.870 -0.002 0.000 1.086 307 L CA 1.445 56.297 54.840 0.020 0.000 0.760 307 L CB -0.574 41.600 42.059 0.191 0.000 0.910 307 L HN 0.403 nan 8.230 nan 0.000 0.437 308 K N -0.105 120.251 120.400 -0.073 0.000 2.032 308 K HA -0.174 4.135 4.320 -0.017 0.000 0.209 308 K C 2.059 178.612 176.600 -0.079 0.000 1.048 308 K CA 1.323 57.575 56.287 -0.059 0.000 0.927 308 K CB -0.263 32.166 32.500 -0.119 0.000 0.712 308 K HN 0.078 nan 8.250 nan 0.000 0.441 309 V N 1.596 121.422 119.914 -0.146 0.000 2.287 309 V HA -0.254 3.856 4.120 -0.017 0.000 0.248 309 V C 2.231 178.248 176.094 -0.128 0.000 1.053 309 V CA 1.533 63.715 62.300 -0.197 0.000 1.027 309 V CB -0.361 31.185 31.823 -0.461 0.000 0.646 309 V HN 0.272 nan 8.190 nan 0.000 0.447 310 L N -0.561 120.596 121.223 -0.109 0.000 2.043 310 L HA -0.210 4.120 4.340 -0.017 0.000 0.212 310 L C 2.079 178.918 176.870 -0.051 0.000 1.075 310 L CA 2.114 56.914 54.840 -0.067 0.000 0.752 310 L CB -0.306 41.725 42.059 -0.046 0.000 0.891 310 L HN 0.240 nan 8.230 nan 0.000 0.432 311 I N -1.286 119.257 120.570 -0.046 0.000 2.339 311 I HA -0.173 3.986 4.170 -0.017 0.000 0.245 311 I C 1.940 178.035 176.117 -0.036 0.000 1.096 311 I CA 0.605 61.877 61.300 -0.046 0.000 1.408 311 I CB -0.405 37.569 38.000 -0.043 0.000 1.092 311 I HN 0.253 nan 8.210 nan 0.000 0.423 312 N N 1.100 119.783 118.700 -0.029 0.000 2.205 312 N HA -0.195 4.535 4.740 -0.017 0.000 0.186 312 N C 1.300 176.804 175.510 -0.010 0.000 1.015 312 N CA 1.289 54.328 53.050 -0.018 0.000 0.862 312 N CB -0.222 38.256 38.487 -0.015 0.000 0.986 312 N HN 0.464 nan 8.380 nan 0.000 0.429 313 E N 0.408 120.603 120.200 -0.009 0.000 2.474 313 E HA 0.086 4.426 4.350 -0.017 0.000 0.195 313 E C -0.226 176.370 176.600 -0.006 0.000 1.039 313 E CA -0.119 56.285 56.400 0.006 0.000 0.881 313 E CB 0.298 30.018 29.700 0.033 0.000 0.970 313 E HN 0.083 nan 8.360 nan 0.000 0.486 314 K N 0.184 120.572 120.400 -0.019 0.000 3.069 314 K HA -0.221 4.089 4.320 -0.017 0.000 0.267 314 K C 0.825 177.409 176.600 -0.026 0.000 1.082 314 K CA 0.383 56.655 56.287 -0.025 0.000 0.782 314 K CB -2.074 30.415 32.500 -0.018 0.000 1.230 314 K HN 0.326 nan 8.250 nan 0.000 0.488 315 L N -1.033 120.173 121.223 -0.028 0.000 2.131 315 L HA -0.221 4.108 4.340 -0.017 0.000 0.210 315 L C 2.496 179.344 176.870 -0.036 0.000 1.092 315 L CA 1.702 56.524 54.840 -0.031 0.000 0.759 315 L CB -0.455 41.584 42.059 -0.033 0.000 0.903 315 L HN 0.361 nan 8.230 nan 0.000 0.435 316 C N -0.030 119.246 119.300 -0.041 0.000 2.446 316 C HA -0.119 4.331 4.460 -0.017 0.000 0.277 316 C C 2.622 177.596 174.990 -0.026 0.000 1.275 316 C CA 0.477 59.470 59.018 -0.041 0.000 1.727 316 C CB -0.667 27.034 27.740 -0.065 0.000 2.010 316 C HN 0.506 nan 8.230 nan 0.000 0.486 317 E N 1.333 121.517 120.200 -0.027 0.000 2.047 317 E HA -0.136 4.203 4.350 -0.017 0.000 0.191 317 E C 1.916 178.511 176.600 -0.007 0.000 0.987 317 E CA 1.072 57.464 56.400 -0.014 0.000 0.799 317 E CB -0.539 29.151 29.700 -0.016 0.000 0.752 317 E HN 0.550 nan 8.360 nan 0.000 0.449 318 N N 0.287 118.978 118.700 -0.015 0.000 2.094 318 N HA -0.175 4.555 4.740 -0.017 0.000 0.191 318 N C 1.527 177.024 175.510 -0.022 0.000 1.023 318 N CA 1.708 54.747 53.050 -0.018 0.000 0.857 318 N CB -0.305 38.166 38.487 -0.026 0.000 1.013 318 N HN 0.193 nan 8.380 nan 0.000 0.426 319 A N -0.348 122.456 122.820 -0.027 0.000 1.930 319 A HA -0.110 4.200 4.320 -0.017 0.000 0.217 319 A C 1.992 179.580 177.584 0.007 0.000 1.175 319 A CA 1.746 53.767 52.037 -0.027 0.000 0.627 319 A CB -0.705 18.276 19.000 -0.032 0.000 0.815 319 A HN 0.384 nan 8.150 nan 0.000 0.443 320 D N -0.517 119.897 120.400 0.022 0.000 2.178 320 D HA -0.075 4.555 4.640 -0.017 0.000 0.202 320 D C 1.978 178.302 176.300 0.039 0.000 0.974 320 D CA 1.182 55.211 54.000 0.049 0.000 0.841 320 D CB 0.010 40.847 40.800 0.062 0.000 0.953 320 D HN 0.495 nan 8.370 nan 0.000 0.478 321 K N -0.394 120.020 120.400 0.024 0.000 2.029 321 K HA 0.067 4.377 4.320 -0.017 0.000 0.205 321 K C 2.244 178.863 176.600 0.031 0.000 1.042 321 K CA 0.527 56.829 56.287 0.025 0.000 0.949 321 K CB -0.104 32.406 32.500 0.016 0.000 0.740 321 K HN 0.162 nan 8.250 nan 0.000 0.442 322 L N 0.719 121.954 121.223 0.020 0.000 2.291 322 L HA -0.044 4.286 4.340 -0.017 0.000 0.214 322 L C 2.425 179.338 176.870 0.072 0.000 1.120 322 L CA 0.809 55.666 54.840 0.028 0.000 0.799 322 L CB -0.873 41.172 42.059 -0.023 0.000 0.925 322 L HN 0.349 nan 8.230 nan 0.000 0.446 323 G N 0.388 109.225 108.800 0.061 0.000 2.524 323 G HA2 -0.272 3.678 3.960 -0.017 0.000 0.215 323 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.215 323 G C 1.787 176.779 174.900 0.154 0.000 1.239 323 G CA 0.921 46.084 45.100 0.105 0.000 0.798 323 G HN 0.417 nan 8.290 nan 0.000 0.557 324 A N 1.626 124.500 122.820 0.091 0.000 1.883 324 A HA 0.026 4.335 4.320 -0.017 0.000 0.217 324 A C 0.866 178.491 177.584 0.070 0.000 1.186 324 A CA 2.303 54.380 52.037 0.067 0.000 0.624 324 A CB -1.345 17.678 19.000 0.037 0.000 0.822 324 A HN 0.397 nan 8.150 nan 0.000 0.444 325 P HA -0.197 nan 4.420 nan 0.000 0.214 325 P C 1.537 178.899 177.300 0.102 0.000 1.163 325 P CA 1.324 64.470 63.100 0.078 0.000 0.889 325 P CB -0.229 31.522 31.700 0.085 0.000 0.790 326 F N 0.018 119.973 119.950 0.008 0.000 2.126 326 F HA -0.178 4.339 4.527 -0.017 0.000 0.299 326 F C 2.035 177.843 175.800 0.014 0.000 1.096 326 F CA 1.258 59.265 58.000 0.012 0.000 1.255 326 F CB -1.058 37.952 39.000 0.016 0.000 0.997 326 F HN -0.242 nan 8.300 nan 0.000 0.479 327 L N 0.309 121.480 121.223 -0.087 0.000 2.056 327 L HA -0.171 4.159 4.340 -0.017 0.000 0.207 327 L C 2.510 179.274 176.870 -0.177 0.000 1.078 327 L CA 1.894 56.616 54.840 -0.196 0.000 0.749 327 L CB -0.884 41.166 42.059 -0.014 0.000 0.901 327 L HN 0.282 nan 8.230 nan 0.000 0.433 328 Q N -0.336 119.411 119.800 -0.088 0.000 2.046 328 Q HA -0.228 4.102 4.340 -0.017 0.000 0.200 328 Q C 2.089 178.038 176.000 -0.086 0.000 0.975 328 Q CA 1.938 57.702 55.803 -0.065 0.000 0.836 328 Q CB -0.487 28.237 28.738 -0.025 0.000 0.896 328 Q HN 0.518 nan 8.270 nan 0.000 0.428 329 N N -0.426 118.221 118.700 -0.089 0.000 2.149 329 N HA -0.160 4.569 4.740 -0.017 0.000 0.188 329 N C 1.459 176.889 175.510 -0.133 0.000 1.019 329 N CA 1.096 54.097 53.050 -0.082 0.000 0.857 329 N CB -0.330 38.131 38.487 -0.043 0.000 0.997 329 N HN 0.338 nan 8.380 nan 0.000 0.426 330 L N 1.160 122.231 121.223 -0.254 0.000 2.044 330 L HA 0.017 4.347 4.340 -0.017 0.000 0.205 330 L C 2.310 179.082 176.870 -0.164 0.000 1.075 330 L CA 1.625 56.301 54.840 -0.272 0.000 0.747 330 L CB -0.779 40.975 42.059 -0.507 0.000 0.903 330 L HN 0.149 nan 8.230 nan 0.000 0.435 331 K N -0.927 119.383 120.400 -0.149 0.000 2.103 331 K HA -0.213 4.097 4.320 -0.017 0.000 0.207 331 K C 2.039 178.599 176.600 -0.066 0.000 1.048 331 K CA 1.449 57.678 56.287 -0.097 0.000 0.930 331 K CB -0.032 32.421 32.500 -0.079 0.000 0.716 331 K HN 0.283 nan 8.250 nan 0.000 0.444 332 E N 0.794 120.957 120.200 -0.061 0.000 2.028 332 E HA -0.165 4.175 4.350 -0.017 0.000 0.191 332 E C 1.957 178.539 176.600 -0.030 0.000 0.988 332 E CA 1.280 57.657 56.400 -0.038 0.000 0.799 332 E CB -0.005 29.676 29.700 -0.031 0.000 0.755 332 E HN 0.468 nan 8.360 nan 0.000 0.447 333 Q N -0.248 119.530 119.800 -0.036 0.000 2.500 333 Q HA -0.004 4.326 4.340 -0.017 0.000 0.213 333 Q C 1.585 177.580 176.000 -0.008 0.000 0.974 333 Q CA 0.450 56.243 55.803 -0.017 0.000 0.918 333 Q CB 0.229 28.958 28.738 -0.015 0.000 0.980 333 Q HN 0.227 nan 8.270 nan 0.000 0.505 334 L N 0.155 121.366 121.223 -0.020 0.000 2.906 334 L HA 0.101 4.431 4.340 -0.017 0.000 0.255 334 L C 1.788 178.651 176.870 -0.012 0.000 1.166 334 L CA -0.090 54.745 54.840 -0.008 0.000 0.977 334 L CB 0.157 42.201 42.059 -0.024 0.000 1.313 334 L HN 0.113 nan 8.230 nan 0.000 0.549 335 K N -0.577 119.814 120.400 -0.015 0.000 2.211 335 K HA -0.158 4.152 4.320 -0.017 0.000 0.204 335 K C 0.517 177.115 176.600 -0.003 0.000 1.047 335 K CA 1.569 57.847 56.287 -0.014 0.000 0.935 335 K CB -0.031 32.461 32.500 -0.014 0.000 0.728 335 K HN 0.193 nan 8.250 nan 0.000 0.452 336 D N 1.128 121.531 120.400 0.005 0.000 2.349 336 D HA -0.011 4.619 4.640 -0.017 0.000 0.214 336 D C 0.081 176.394 176.300 0.022 0.000 1.063 336 D CA 0.208 54.215 54.000 0.011 0.000 0.847 336 D CB 0.481 41.288 40.800 0.012 0.000 0.933 336 D HN 0.201 nan 8.370 nan 0.000 0.513 337 S N 0.760 116.477 115.700 0.028 0.000 2.549 337 S HA 0.006 4.466 4.470 -0.017 0.000 0.286 337 S C 1.212 175.842 174.600 0.050 0.000 1.314 337 S CA -0.207 58.023 58.200 0.050 0.000 1.062 337 S CB 1.566 64.805 63.200 0.066 0.000 0.865 337 S HN -0.014 nan 8.310 nan 0.000 0.498 338 K N 2.896 123.334 120.400 0.064 0.000 2.116 338 K HA -0.010 4.300 4.320 -0.017 0.000 0.203 338 K C 1.817 178.468 176.600 0.085 0.000 1.052 338 K CA 1.384 57.707 56.287 0.061 0.000 0.952 338 K CB -0.200 32.333 32.500 0.055 0.000 0.729 338 K HN 0.725 nan 8.250 nan 0.000 0.446 339 V N -1.262 118.730 119.914 0.130 0.000 2.719 339 V HA 0.041 4.151 4.120 -0.017 0.000 0.252 339 V C 0.959 177.195 176.094 0.235 0.000 1.065 339 V CA 0.203 62.620 62.300 0.195 0.000 1.086 339 V CB -0.183 31.783 31.823 0.238 0.000 0.700 339 V HN -0.156 nan 8.190 nan 0.000 0.467 340 V N 2.047 122.035 119.914 0.125 0.000 2.521 340 V HA 0.245 4.355 4.120 -0.017 0.000 0.286 340 V C 1.549 177.599 176.094 -0.073 0.000 1.034 340 V CA 0.689 62.935 62.300 -0.090 0.000 1.045 340 V CB 0.683 32.428 31.823 -0.130 0.000 0.974 340 V HN 0.621 nan 8.190 nan 0.000 0.480 341 R N 3.930 124.361 120.500 -0.115 0.000 2.090 341 R HA 0.195 4.525 4.340 -0.017 0.000 0.219 341 R C 0.646 176.899 176.300 -0.078 0.000 1.100 341 R CA 1.022 57.086 56.100 -0.060 0.000 0.991 341 R CB 0.362 30.645 30.300 -0.029 0.000 0.893 341 R HN 0.810 nan 8.270 nan 0.000 0.443 342 E N -0.758 119.366 120.200 -0.127 0.000 2.378 342 E HA 0.244 4.583 4.350 -0.017 0.000 0.283 342 E C -1.780 174.742 176.600 -0.131 0.000 0.979 342 E CA -0.750 55.591 56.400 -0.099 0.000 0.795 342 E CB 2.034 31.701 29.700 -0.055 0.000 1.221 342 E HN -0.030 nan 8.360 nan 0.000 0.428 343 V N 4.080 123.932 119.914 -0.104 0.000 2.394 343 V HA 0.564 4.674 4.120 -0.017 0.000 0.282 343 V C 0.104 176.168 176.094 -0.050 0.000 1.031 343 V CA -0.350 61.893 62.300 -0.096 0.000 0.881 343 V CB 1.227 32.984 31.823 -0.110 0.000 0.982 343 V HN 0.577 nan 8.190 nan 0.000 0.451 344 R N 2.391 122.877 120.500 -0.024 0.000 2.854 344 R HA 0.883 5.213 4.340 -0.017 0.000 0.271 344 R C -0.062 176.259 176.300 0.035 0.000 0.994 344 R CA -0.484 55.622 56.100 0.010 0.000 0.945 344 R CB 2.504 32.818 30.300 0.023 0.000 1.194 344 R HN 0.974 nan 8.270 nan 0.000 0.476 345 G N 0.772 109.603 108.800 0.050 0.000 2.341 345 G HA2 0.255 4.205 3.960 -0.017 0.000 0.293 345 G HA3 0.255 4.205 3.960 -0.017 0.000 0.293 345 G C -1.932 173.007 174.900 0.065 0.000 1.298 345 G CA -0.782 44.359 45.100 0.068 0.000 0.868 345 G HN 0.447 nan 8.290 nan 0.000 0.540 346 K N -0.426 120.014 120.400 0.066 0.000 2.575 346 K HA 0.546 4.856 4.320 -0.017 0.000 0.255 346 K C 0.725 177.354 176.600 0.048 0.000 0.953 346 K CA 0.714 57.024 56.287 0.038 0.000 0.840 346 K CB 1.210 33.731 32.500 0.035 0.000 1.303 346 K HN 2.496 nan 8.250 nan 0.000 0.438 347 G N 2.853 111.676 108.800 0.038 0.000 2.611 347 G HA2 -0.320 3.630 3.960 -0.017 0.000 0.301 347 G HA3 -0.320 3.630 3.960 -0.017 0.000 0.301 347 G C 0.167 175.097 174.900 0.049 0.000 1.233 347 G CA 0.339 45.470 45.100 0.051 0.000 0.993 347 G HN 0.547 nan 8.290 nan 0.000 0.553 348 L N 0.157 121.384 121.223 0.007 0.000 2.791 348 L HA 0.414 4.744 4.340 -0.017 0.000 0.239 348 L C 0.470 177.319 176.870 -0.035 0.000 1.203 348 L CA -0.321 54.492 54.840 -0.044 0.000 1.002 348 L CB 0.432 42.409 42.059 -0.137 0.000 1.295 348 L HN 0.355 nan 8.230 nan 0.000 0.504 349 L N 0.822 122.057 121.223 0.020 0.000 2.315 349 L HA 0.388 4.717 4.340 -0.017 0.000 0.278 349 L C -0.414 176.498 176.870 0.069 0.000 1.088 349 L CA -0.054 54.806 54.840 0.034 0.000 0.899 349 L CB 0.099 42.188 42.059 0.049 0.000 1.277 349 L HN 0.075 nan 8.230 nan 0.000 0.431 350 C N 2.951 122.302 119.300 0.085 0.000 2.848 350 C HA 1.016 5.466 4.460 -0.017 0.000 0.317 350 C C 0.183 175.240 174.990 0.111 0.000 1.260 350 C CA -0.613 58.480 59.018 0.126 0.000 1.656 350 C CB 1.149 29.033 27.740 0.241 0.000 2.174 350 C HN 0.958 nan 8.230 nan 0.000 0.479 351 A N 0.824 123.698 122.820 0.089 0.000 2.604 351 A HA 0.864 5.173 4.320 -0.017 0.000 0.295 351 A C -1.612 175.984 177.584 0.020 0.000 1.067 351 A CA -0.376 51.706 52.037 0.075 0.000 0.683 351 A CB 0.792 19.834 19.000 0.071 0.000 1.281 351 A HN 0.768 nan 8.150 nan 0.000 0.407 352 I N 1.333 121.903 120.570 -0.000 0.000 2.389 352 I HA 0.347 4.507 4.170 -0.017 0.000 0.288 352 I C 0.063 176.027 176.117 -0.255 0.000 0.999 352 I CA -0.274 60.913 61.300 -0.189 0.000 1.129 352 I CB 1.846 39.660 38.000 -0.311 0.000 1.288 352 I HN 0.856 nan 8.210 nan 0.000 0.444 353 E N 6.196 126.244 120.200 -0.252 0.000 2.249 353 E HA 0.444 4.784 4.350 -0.017 0.000 0.280 353 E C -1.499 174.905 176.600 -0.328 0.000 1.016 353 E CA -0.398 55.915 56.400 -0.145 0.000 0.830 353 E CB 0.979 30.655 29.700 -0.039 0.000 1.081 353 E HN 0.322 nan 8.360 nan 0.000 0.395 354 F N 2.327 122.294 119.950 0.028 0.000 2.483 354 F HA 0.336 4.852 4.527 -0.019 0.000 0.329 354 F C 0.395 176.204 175.800 0.014 0.000 1.064 354 F CA -1.061 56.945 58.000 0.009 0.000 0.986 354 F CB 1.342 40.329 39.000 -0.021 0.000 1.218 354 F HN 0.221 nan 8.300 nan 0.000 0.484 355 K N 2.660 123.183 120.400 0.206 0.000 2.237 355 K HA 0.047 4.357 4.320 -0.017 0.000 0.283 355 K C 0.470 177.143 176.600 0.121 0.000 1.080 355 K CA -0.046 56.316 56.287 0.125 0.000 0.965 355 K CB -0.123 32.434 32.500 0.094 0.000 1.098 355 K HN 0.605 nan 8.250 nan 0.000 0.434 356 N N 1.578 120.342 118.700 0.106 0.000 2.573 356 N HA -0.160 4.569 4.740 -0.017 0.000 0.187 356 N C 0.226 175.771 175.510 0.058 0.000 1.107 356 N CA 0.718 53.817 53.050 0.082 0.000 0.918 356 N CB 0.145 38.681 38.487 0.081 0.000 0.966 356 N HN 0.315 nan 8.380 nan 0.000 0.448 357 D N 0.224 120.657 120.400 0.056 0.000 2.317 357 D HA 0.092 4.721 4.640 -0.017 0.000 0.211 357 D C 1.747 178.076 176.300 0.048 0.000 0.966 357 D CA 0.348 54.375 54.000 0.046 0.000 0.876 357 D CB 0.368 41.192 40.800 0.040 0.000 0.927 357 D HN 0.365 nan 8.370 nan 0.000 0.519 358 L N -0.384 120.874 121.223 0.058 0.000 2.500 358 L HA 0.162 4.491 4.340 -0.017 0.000 0.219 358 L C 0.613 177.521 176.870 0.064 0.000 1.057 358 L CA 0.120 54.997 54.840 0.063 0.000 0.854 358 L CB 0.479 42.582 42.059 0.074 0.000 1.078 358 L HN -0.176 nan 8.230 nan 0.000 0.480 359 V N -3.693 116.244 119.914 0.038 0.000 2.962 359 V HA 0.445 4.555 4.120 -0.017 0.000 0.313 359 V C -0.643 175.426 176.094 -0.043 0.000 1.099 359 V CA -0.955 61.335 62.300 -0.017 0.000 0.971 359 V CB 2.115 33.828 31.823 -0.183 0.000 1.028 359 V HN 0.100 nan 8.190 nan 0.000 0.430 360 N N 1.405 120.082 118.700 -0.037 0.000 2.419 360 N HA 0.259 4.989 4.740 -0.017 0.000 0.264 360 N C 0.618 176.053 175.510 -0.126 0.000 1.031 360 N CA -0.176 52.865 53.050 -0.015 0.000 0.951 360 N CB 2.003 40.535 38.487 0.076 0.000 1.101 360 N HN 0.607 nan 8.380 nan 0.000 0.488 361 V N 4.582 124.445 119.914 -0.085 0.000 2.667 361 V HA -0.123 3.987 4.120 -0.017 0.000 0.252 361 V C 2.062 178.128 176.094 -0.047 0.000 1.065 361 V CA 0.876 63.079 62.300 -0.162 0.000 1.083 361 V CB -0.676 31.133 31.823 -0.023 0.000 0.692 361 V HN 0.760 nan 8.190 nan 0.000 0.468 362 W N 1.590 122.836 121.300 -0.090 0.000 2.335 362 W HA -0.216 4.434 4.660 -0.018 0.000 0.311 362 W C 1.929 178.408 176.519 -0.067 0.000 1.213 362 W CA 2.149 59.465 57.345 -0.047 0.000 1.274 362 W CB -0.176 29.275 29.460 -0.015 0.000 1.148 362 W HN 0.347 nan 8.180 nan 0.000 0.498 363 D N 0.528 120.953 120.400 0.041 0.000 2.144 363 D HA -0.158 4.472 4.640 -0.017 0.000 0.200 363 D C 2.161 178.383 176.300 -0.129 0.000 0.978 363 D CA 1.605 55.612 54.000 0.010 0.000 0.833 363 D CB -0.587 40.339 40.800 0.211 0.000 0.961 363 D HN 0.276 nan 8.370 nan 0.000 0.470 364 I N 0.600 120.885 120.570 -0.475 0.000 2.163 364 I HA -0.303 3.857 4.170 -0.017 0.000 0.243 364 I C 2.424 178.230 176.117 -0.518 0.000 1.085 364 I CA 0.766 61.586 61.300 -0.800 0.000 1.347 364 I CB -0.262 37.051 38.000 -1.145 0.000 1.044 364 I HN 0.074 nan 8.210 nan 0.000 0.408 365 C N 0.684 119.812 119.300 -0.286 0.000 2.429 365 C HA -0.128 4.322 4.460 -0.017 0.000 0.277 365 C C 2.729 177.601 174.990 -0.197 0.000 1.262 365 C CA 0.493 59.450 59.018 -0.102 0.000 1.733 365 C CB -1.040 26.588 27.740 -0.186 0.000 2.010 365 C HN 0.460 nan 8.230 nan 0.000 0.483 366 L N 0.683 121.690 121.223 -0.360 0.000 2.083 366 L HA -0.171 4.159 4.340 -0.017 0.000 0.209 366 L C 2.597 179.364 176.870 -0.171 0.000 1.083 366 L CA 1.411 56.073 54.840 -0.297 0.000 0.752 366 L CB -0.623 41.252 42.059 -0.306 0.000 0.899 366 L HN 0.278 nan 8.230 nan 0.000 0.433 367 K N 0.041 120.332 120.400 -0.180 0.000 2.062 367 K HA -0.099 4.211 4.320 -0.017 0.000 0.205 367 K C 1.856 178.388 176.600 -0.113 0.000 1.051 367 K CA 1.228 57.393 56.287 -0.202 0.000 0.941 367 K CB -0.259 32.123 32.500 -0.195 0.000 0.719 367 K HN -0.062 nan 8.250 nan 0.000 0.440 368 F N 1.908 121.820 119.950 -0.064 0.000 2.091 368 F HA -0.225 4.293 4.527 -0.015 0.000 0.299 368 F C 2.273 178.063 175.800 -0.016 0.000 1.103 368 F CA 1.521 59.493 58.000 -0.046 0.000 1.228 368 F CB -0.675 38.285 39.000 -0.067 0.000 0.984 368 F HN 0.075 nan 8.300 nan 0.000 0.477 369 K N 0.904 121.397 120.400 0.156 0.000 2.009 369 K HA -0.260 4.049 4.320 -0.017 0.000 0.210 369 K C 2.105 178.823 176.600 0.196 0.000 1.049 369 K CA 1.962 58.318 56.287 0.114 0.000 0.929 369 K CB -0.606 31.861 32.500 -0.054 0.000 0.714 369 K HN 0.371 nan 8.250 nan 0.000 0.440 370 E N 0.336 120.581 120.200 0.075 0.000 2.130 370 E HA -0.184 4.156 4.350 -0.017 0.000 0.196 370 E C 1.195 177.825 176.600 0.049 0.000 0.998 370 E CA 1.411 57.836 56.400 0.042 0.000 0.806 370 E CB -0.050 29.614 29.700 -0.058 0.000 0.738 370 E HN 0.457 nan 8.360 nan 0.000 0.459 371 N N -1.358 117.385 118.700 0.071 0.000 2.398 371 N HA 0.050 4.779 4.740 -0.017 0.000 0.188 371 N C 0.478 176.054 175.510 0.109 0.000 1.122 371 N CA 0.282 53.379 53.050 0.078 0.000 0.866 371 N CB 0.761 39.304 38.487 0.094 0.000 0.970 371 N HN 0.258 nan 8.380 nan 0.000 0.462 372 G N 1.098 109.989 108.800 0.151 0.000 2.134 372 G HA2 -0.220 3.729 3.960 -0.017 0.000 0.209 372 G HA3 -0.220 3.729 3.960 -0.017 0.000 0.209 372 G C -0.383 174.692 174.900 0.291 0.000 0.993 372 G CA -0.306 44.879 45.100 0.142 0.000 0.669 372 G HN 0.277 nan 8.290 nan 0.000 0.519 373 L N 1.167 122.553 121.223 0.272 0.000 2.438 373 L HA 0.827 5.157 4.340 -0.017 0.000 0.270 373 L C -0.052 176.875 176.870 0.095 0.000 0.972 373 L CA -1.493 53.441 54.840 0.158 0.000 0.831 373 L CB 1.457 43.438 42.059 -0.132 0.000 1.273 373 L HN 0.339 nan 8.230 nan 0.000 0.405 374 I N 1.574 122.185 120.570 0.068 0.000 2.441 374 I HA 0.816 4.976 4.170 -0.017 0.000 0.295 374 I C -0.452 175.647 176.117 -0.031 0.000 0.994 374 I CA -0.077 61.203 61.300 -0.034 0.000 1.144 374 I CB 1.940 39.847 38.000 -0.155 0.000 1.314 374 I HN 0.669 nan 8.210 nan 0.000 0.445 375 T N 3.650 118.171 114.554 -0.055 0.000 2.648 375 T HA 0.615 4.955 4.350 -0.017 0.000 0.304 375 T C -1.498 173.182 174.700 -0.033 0.000 1.312 375 T CA -0.708 61.363 62.100 -0.048 0.000 1.023 375 T CB 1.884 70.722 68.868 -0.051 0.000 1.612 375 T HN 0.872 nan 8.240 nan 0.000 0.487 376 R N 0.245 120.745 120.500 -0.000 0.000 2.774 376 R HA 0.720 5.050 4.340 -0.017 0.000 0.272 376 R C -1.225 175.138 176.300 0.106 0.000 1.000 376 R CA -0.404 55.725 56.100 0.048 0.000 0.906 376 R CB 1.951 32.295 30.300 0.073 0.000 1.227 376 R HN 0.794 nan 8.270 nan 0.000 0.468 377 S N 1.030 116.816 115.700 0.144 0.000 2.489 377 S HA 0.519 4.979 4.470 -0.017 0.000 0.291 377 S C -0.551 174.128 174.600 0.133 0.000 1.151 377 S CA -0.819 57.475 58.200 0.157 0.000 1.082 377 S CB 1.800 65.103 63.200 0.172 0.000 1.019 377 S HN 0.389 nan 8.310 nan 0.000 0.492 378 V N 5.144 125.110 119.914 0.086 0.000 2.481 378 V HA 0.392 4.502 4.120 -0.017 0.000 0.286 378 V C 0.304 176.388 176.094 -0.017 0.000 1.042 378 V CA 0.316 62.584 62.300 -0.055 0.000 0.928 378 V CB -0.145 31.591 31.823 -0.144 0.000 0.986 378 V HN 1.118 nan 8.190 nan 0.000 0.462 379 H N 3.895 123.019 119.070 0.090 0.000 1.452 379 H HA -0.178 4.367 4.556 -0.018 0.000 0.090 379 H C 0.389 175.768 175.328 0.086 0.000 2.786 379 H CA 1.267 57.358 56.048 0.072 0.000 1.901 379 H CB -0.795 29.003 29.762 0.059 0.000 2.257 379 H HN 0.848 nan 8.280 nan 0.000 0.961 380 D N 0.975 121.518 120.400 0.238 0.000 2.349 380 D HA 0.103 4.733 4.640 -0.017 0.000 0.214 380 D C 1.239 177.631 176.300 0.153 0.000 1.063 380 D CA 0.686 54.778 54.000 0.153 0.000 0.847 380 D CB 0.489 41.351 40.800 0.104 0.000 0.933 380 D HN 0.397 nan 8.370 nan 0.000 0.513 381 K N -0.403 120.110 120.400 0.189 0.000 2.504 381 K HA 0.141 4.451 4.320 -0.017 0.000 0.203 381 K C 0.353 177.112 176.600 0.264 0.000 1.350 381 K CA 0.312 56.719 56.287 0.200 0.000 0.953 381 K CB 1.000 33.594 32.500 0.156 0.000 1.243 381 K HN -0.163 nan 8.250 nan 0.000 0.534 382 T N 1.823 116.515 114.554 0.230 0.000 2.823 382 T HA 0.415 4.755 4.350 -0.017 0.000 0.279 382 T C -0.699 174.142 174.700 0.234 0.000 0.998 382 T CA -0.556 61.674 62.100 0.217 0.000 0.994 382 T CB 2.396 71.353 68.868 0.149 0.000 0.960 382 T HN -0.228 nan 8.240 nan 0.000 0.448 383 V N 3.379 123.465 119.914 0.287 0.000 2.435 383 V HA 0.530 4.640 4.120 -0.017 0.000 0.290 383 V C 0.261 176.461 176.094 0.177 0.000 1.030 383 V CA -0.944 61.517 62.300 0.270 0.000 0.881 383 V CB 1.604 33.696 31.823 0.449 0.000 0.983 383 V HN 0.651 nan 8.190 nan 0.000 0.445 384 R N 4.347 124.922 120.500 0.126 0.000 2.390 384 R HA 0.528 4.858 4.340 -0.017 0.000 0.291 384 R C -1.113 175.245 176.300 0.096 0.000 1.070 384 R CA -0.023 56.132 56.100 0.091 0.000 1.014 384 R CB 0.384 30.719 30.300 0.057 0.000 1.007 384 R HN 0.687 nan 8.270 nan 0.000 0.466 385 L N 4.932 126.230 121.223 0.124 0.000 2.417 385 L HA 0.381 4.711 4.340 -0.017 0.000 0.259 385 L C -0.673 176.226 176.870 0.049 0.000 1.023 385 L CA -0.444 54.541 54.840 0.241 0.000 0.901 385 L CB 1.638 43.906 42.059 0.349 0.000 1.227 385 L HN 0.872 nan 8.230 nan 0.000 0.454 386 T N -0.525 113.936 114.554 -0.155 0.000 3.135 386 T HA 0.412 4.751 4.350 -0.017 0.000 0.357 386 T C -2.844 171.552 174.700 -0.507 0.000 1.112 386 T CA -1.642 60.284 62.100 -0.290 0.000 1.290 386 T CB 1.489 70.268 68.868 -0.149 0.000 1.018 386 T HN 0.081 nan 8.240 nan 0.000 0.527 387 P HA 0.453 nan 4.420 nan 0.000 0.279 387 P C -2.803 174.231 177.300 -0.443 0.000 1.252 387 P CA -1.957 60.633 63.100 -0.850 0.000 0.811 387 P CB 0.093 31.049 31.700 -1.241 0.000 1.035 388 P HA 0.082 nan 4.420 nan 0.000 0.268 388 P C 0.892 178.073 177.300 -0.199 0.000 1.208 388 P CA 0.319 63.292 63.100 -0.213 0.000 0.777 388 P CB 0.201 31.808 31.700 -0.155 0.000 0.875 389 L N 1.465 122.602 121.223 -0.143 0.000 2.552 389 L HA -0.031 4.298 4.340 -0.017 0.000 0.227 389 L C 1.697 178.514 176.870 -0.089 0.000 1.146 389 L CA 0.645 55.413 54.840 -0.120 0.000 0.858 389 L CB -0.843 41.164 42.059 -0.087 0.000 0.969 389 L HN 0.494 nan 8.230 nan 0.000 0.451 390 C N -1.645 117.611 119.300 -0.073 0.000 2.578 390 C HA 0.294 4.744 4.460 -0.017 0.000 0.285 390 C C 1.204 176.156 174.990 -0.062 0.000 1.297 390 C CA -1.311 57.681 59.018 -0.044 0.000 1.690 390 C CB -1.846 25.891 27.740 -0.006 0.000 1.773 390 C HN 0.358 nan 8.230 nan 0.000 0.594 391 I N 3.379 123.886 120.570 -0.105 0.000 2.692 391 I HA 0.233 4.393 4.170 -0.017 0.000 0.284 391 I C 0.984 177.057 176.117 -0.073 0.000 1.159 391 I CA 0.587 61.821 61.300 -0.110 0.000 1.423 391 I CB 1.220 39.110 38.000 -0.184 0.000 1.380 391 I HN 0.549 nan 8.210 nan 0.000 0.580 392 T N 2.803 117.336 114.554 -0.035 0.000 2.918 392 T HA 0.238 4.578 4.350 -0.017 0.000 0.283 392 T C 0.896 175.588 174.700 -0.014 0.000 1.001 392 T CA -0.720 61.373 62.100 -0.011 0.000 1.041 392 T CB 1.601 70.483 68.868 0.022 0.000 1.028 392 T HN 0.744 nan 8.240 nan 0.000 0.511 393 K N 0.424 120.824 120.400 -0.000 0.000 2.103 393 K HA -0.190 4.120 4.320 -0.017 0.000 0.207 393 K C 1.840 178.457 176.600 0.028 0.000 1.048 393 K CA 1.862 58.157 56.287 0.012 0.000 0.930 393 K CB -0.168 32.347 32.500 0.025 0.000 0.716 393 K HN 0.737 nan 8.250 nan 0.000 0.444 394 E N 0.487 120.711 120.200 0.040 0.000 2.077 394 E HA -0.190 4.150 4.350 -0.017 0.000 0.193 394 E C 2.069 178.710 176.600 0.068 0.000 0.989 394 E CA 1.347 57.781 56.400 0.058 0.000 0.800 394 E CB -0.073 29.668 29.700 0.068 0.000 0.746 394 E HN 0.378 nan 8.360 nan 0.000 0.452 395 Q N 0.127 119.969 119.800 0.069 0.000 2.084 395 Q HA -0.069 4.261 4.340 -0.017 0.000 0.202 395 Q C 2.193 178.136 176.000 -0.095 0.000 0.978 395 Q CA 0.976 56.823 55.803 0.073 0.000 0.844 395 Q CB -0.124 28.691 28.738 0.128 0.000 0.898 395 Q HN 0.291 nan 8.270 nan 0.000 0.426 396 L N 0.637 121.810 121.223 -0.083 0.000 2.201 396 L HA -0.203 4.127 4.340 -0.017 0.000 0.212 396 L C 1.562 178.453 176.870 0.035 0.000 1.105 396 L CA 0.682 55.460 54.840 -0.103 0.000 0.775 396 L CB -0.225 41.748 42.059 -0.142 0.000 0.913 396 L HN 0.246 nan 8.230 nan 0.000 0.440 397 D N -0.290 120.138 120.400 0.045 0.000 2.123 397 D HA -0.211 4.419 4.640 -0.017 0.000 0.200 397 D C 1.967 178.292 176.300 0.042 0.000 0.976 397 D CA 1.027 55.069 54.000 0.070 0.000 0.831 397 D CB 0.064 40.902 40.800 0.063 0.000 0.974 397 D HN 0.342 nan 8.370 nan 0.000 0.469 398 E N 0.007 120.217 120.200 0.016 0.000 2.077 398 E HA -0.165 4.174 4.350 -0.017 0.000 0.193 398 E C 1.902 178.462 176.600 -0.068 0.000 0.989 398 E CA 0.987 57.396 56.400 0.015 0.000 0.800 398 E CB 0.051 29.808 29.700 0.095 0.000 0.746 398 E HN 0.176 nan 8.360 nan 0.000 0.452 399 C N 0.209 119.381 119.300 -0.213 0.000 2.440 399 C HA -0.054 4.396 4.460 -0.017 0.000 0.278 399 C C 2.729 177.658 174.990 -0.101 0.000 1.295 399 C CA 1.160 59.982 59.018 -0.328 0.000 1.738 399 C CB -1.000 26.422 27.740 -0.529 0.000 1.987 399 C HN 0.559 nan 8.230 nan 0.000 0.492 400 T N 1.005 115.596 114.554 0.063 0.000 2.684 400 T HA -0.168 4.171 4.350 -0.017 0.000 0.267 400 T C 1.696 176.426 174.700 0.050 0.000 1.036 400 T CA 1.414 63.575 62.100 0.101 0.000 1.148 400 T CB -0.293 68.648 68.868 0.123 0.000 0.863 400 T HN 0.620 nan 8.240 nan 0.000 0.436 401 E N 0.855 121.081 120.200 0.042 0.000 2.058 401 E HA -0.105 4.235 4.350 -0.017 0.000 0.194 401 E C 2.300 178.937 176.600 0.063 0.000 0.997 401 E CA 1.021 57.451 56.400 0.049 0.000 0.801 401 E CB -0.419 29.311 29.700 0.049 0.000 0.746 401 E HN 0.522 nan 8.360 nan 0.000 0.450 402 I N 0.981 121.579 120.570 0.047 0.000 2.179 402 I HA -0.266 3.894 4.170 -0.017 0.000 0.242 402 I C 2.555 178.772 176.117 0.167 0.000 1.088 402 I CA 1.016 62.365 61.300 0.081 0.000 1.357 402 I CB -0.298 37.721 38.000 0.033 0.000 1.051 402 I HN 0.037 nan 8.210 nan 0.000 0.409 403 I N 0.021 120.677 120.570 0.143 0.000 2.226 403 I HA -0.253 3.906 4.170 -0.017 0.000 0.245 403 I C 2.529 178.794 176.117 0.248 0.000 1.100 403 I CA 1.180 62.661 61.300 0.300 0.000 1.374 403 I CB -0.387 37.701 38.000 0.146 0.000 1.057 403 I HN 0.025 nan 8.210 nan 0.000 0.413 404 V N 1.116 121.115 119.914 0.143 0.000 2.295 404 V HA -0.318 3.792 4.120 -0.017 0.000 0.246 404 V C 2.551 178.721 176.094 0.128 0.000 1.049 404 V CA 2.098 64.467 62.300 0.116 0.000 1.024 404 V CB -0.741 31.125 31.823 0.071 0.000 0.648 404 V HN 0.439 nan 8.190 nan 0.000 0.447 405 K N -0.288 120.183 120.400 0.119 0.000 2.103 405 K HA -0.204 4.106 4.320 -0.017 0.000 0.207 405 K C 2.131 178.818 176.600 0.145 0.000 1.048 405 K CA 2.027 58.383 56.287 0.116 0.000 0.930 405 K CB -0.276 32.281 32.500 0.095 0.000 0.716 405 K HN 0.514 nan 8.250 nan 0.000 0.444 406 T N 0.595 115.236 114.554 0.145 0.000 2.737 406 T HA -0.093 4.247 4.350 -0.017 0.000 0.265 406 T C 1.819 176.649 174.700 0.217 0.000 1.038 406 T CA 1.431 63.586 62.100 0.090 0.000 1.144 406 T CB -0.094 68.698 68.868 -0.127 0.000 0.866 406 T HN 0.015 nan 8.240 nan 0.000 0.434 407 V N 1.677 121.714 119.914 0.205 0.000 2.626 407 V HA -0.099 4.010 4.120 -0.017 0.000 0.252 407 V C 2.466 178.723 176.094 0.270 0.000 1.067 407 V CA 1.287 63.746 62.300 0.266 0.000 1.081 407 V CB -0.528 31.450 31.823 0.259 0.000 0.686 407 V HN 0.428 nan 8.190 nan 0.000 0.468 408 K N -0.050 120.474 120.400 0.207 0.000 2.025 408 K HA -0.209 4.101 4.320 -0.017 0.000 0.207 408 K C 2.183 178.862 176.600 0.131 0.000 1.049 408 K CA 1.756 58.128 56.287 0.142 0.000 0.933 408 K CB -0.291 32.272 32.500 0.105 0.000 0.714 408 K HN 0.420 nan 8.250 nan 0.000 0.438 409 F N 0.785 120.738 119.950 0.006 0.000 2.115 409 F HA -0.267 4.257 4.527 -0.004 0.000 0.300 409 F C 1.584 177.256 175.800 -0.214 0.000 1.092 409 F CA 1.753 59.667 58.000 -0.143 0.000 1.245 409 F CB -0.245 38.593 39.000 -0.270 0.000 0.995 409 F HN -0.007 nan 8.300 nan 0.000 0.481 410 F N 0.289 120.337 119.950 0.162 0.000 2.234 410 F HA -0.102 4.417 4.527 -0.013 0.000 0.296 410 F C 2.298 178.077 175.800 -0.034 0.000 1.089 410 F CA 1.155 59.194 58.000 0.065 0.000 1.343 410 F CB -0.691 38.358 39.000 0.082 0.000 1.040 410 F HN -0.098 nan 8.300 nan 0.000 0.498 411 D N 0.352 120.850 120.400 0.163 0.000 2.097 411 D HA -0.159 4.471 4.640 -0.017 0.000 0.195 411 D C 1.565 177.856 176.300 -0.015 0.000 0.989 411 D CA 1.316 55.364 54.000 0.079 0.000 0.827 411 D CB -0.474 40.379 40.800 0.087 0.000 0.966 411 D HN 0.155 nan 8.370 nan 0.000 0.456 412 D N 0.030 120.382 120.400 -0.081 0.000 2.389 412 D HA -0.074 4.556 4.640 -0.017 0.000 0.221 412 D C 1.030 177.225 176.300 -0.176 0.000 0.974 412 D CA 0.528 54.449 54.000 -0.132 0.000 0.923 412 D CB -0.105 40.587 40.800 -0.179 0.000 0.892 412 D HN 0.236 nan 8.370 nan 0.000 0.518 413 N N -0.146 118.439 118.700 -0.191 0.000 2.171 413 N HA 0.068 4.797 4.740 -0.017 0.000 0.212 413 N C 0.127 175.586 175.510 -0.085 0.000 1.184 413 N CA -0.040 52.894 53.050 -0.194 0.000 0.888 413 N CB 1.209 39.498 38.487 -0.330 0.000 1.038 413 N HN 0.146 nan 8.380 nan 0.000 0.517 414 L N 0.000 121.202 121.223 -0.036 0.000 2.949 414 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 414 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 414 L CB 0.000 42.077 42.059 0.029 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502