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 2pdg_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCALL DATA SEQUENCE SCTSHKDYPF HEEF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.083 63.200 -0.196 0.000 0.593 3 R N 0.360 120.854 120.500 -0.010 0.000 2.854 3 R HA 0.735 5.093 4.340 0.030 0.000 0.271 3 R C -1.534 174.738 176.300 -0.047 0.000 0.994 3 R CA -0.707 55.370 56.100 -0.038 0.000 0.945 3 R CB 2.124 32.396 30.300 -0.047 0.000 1.194 3 R HN 0.390 nan 8.270 nan 0.000 0.476 4 I N 1.862 122.384 120.570 -0.080 0.000 2.530 4 I HA 0.275 4.464 4.170 0.030 0.000 0.297 4 I C -1.048 175.025 176.117 -0.073 0.000 1.011 4 I CA -1.277 59.980 61.300 -0.071 0.000 1.107 4 I CB 1.683 39.637 38.000 -0.076 0.000 1.285 4 I HN 0.408 nan 8.210 nan 0.000 0.436 5 L N 7.926 129.121 121.223 -0.047 0.000 2.313 5 L HA 0.395 4.753 4.340 0.030 0.000 0.282 5 L C -0.823 176.031 176.870 -0.027 0.000 1.092 5 L CA 0.249 55.071 54.840 -0.031 0.000 0.831 5 L CB 0.531 42.578 42.059 -0.020 0.000 1.159 5 L HN 0.471 nan 8.230 nan 0.000 0.442 6 L N 4.429 125.645 121.223 -0.012 0.000 2.439 6 L HA 0.331 4.690 4.340 0.030 0.000 0.259 6 L C 1.399 178.277 176.870 0.014 0.000 1.129 6 L CA -0.306 54.536 54.840 0.004 0.000 0.803 6 L CB 0.598 42.679 42.059 0.038 0.000 1.161 6 L HN 0.766 nan 8.230 nan 0.000 0.462 7 N N 0.166 118.877 118.700 0.019 0.000 2.521 7 N HA -0.134 4.624 4.740 0.030 0.000 0.188 7 N C 0.539 176.073 175.510 0.040 0.000 1.146 7 N CA 0.287 53.352 53.050 0.025 0.000 0.893 7 N CB -0.172 38.330 38.487 0.024 0.000 0.975 7 N HN 0.691 nan 8.380 nan 0.000 0.451 8 N N -0.125 118.596 118.700 0.036 0.000 2.230 8 N HA 0.103 4.861 4.740 0.030 0.000 0.202 8 N C 1.114 176.631 175.510 0.012 0.000 1.119 8 N CA 0.564 53.626 53.050 0.020 0.000 0.851 8 N CB 0.397 38.880 38.487 -0.008 0.000 0.990 8 N HN 0.348 nan 8.380 nan 0.000 0.497 9 G N -0.796 108.015 108.800 0.019 0.000 2.213 9 G HA2 -0.172 3.807 3.960 0.030 0.000 0.236 9 G HA3 -0.172 3.807 3.960 0.030 0.000 0.236 9 G C 0.218 175.130 174.900 0.020 0.000 0.991 9 G CA 0.153 45.260 45.100 0.013 0.000 0.629 9 G HN 0.807 nan 8.290 nan 0.000 0.517 10 A N 0.033 122.878 122.820 0.041 0.000 2.279 10 A HA 0.774 5.112 4.320 0.030 0.000 0.303 10 A C 0.249 177.878 177.584 0.076 0.000 1.108 10 A CA -0.066 52.017 52.037 0.078 0.000 0.830 10 A CB 0.679 19.760 19.000 0.134 0.000 1.106 10 A HN 0.344 nan 8.150 nan 0.000 0.493 11 K N 0.528 120.975 120.400 0.078 0.000 2.159 11 K HA 0.502 4.840 4.320 0.030 0.000 0.266 11 K C -0.776 175.769 176.600 -0.092 0.000 0.975 11 K CA -0.035 56.254 56.287 0.003 0.000 0.865 11 K CB 1.764 34.265 32.500 0.002 0.000 1.087 11 K HN 0.744 nan 8.250 nan 0.000 0.446 12 M N 4.322 123.732 119.600 -0.317 0.000 2.243 12 M HA 0.364 4.862 4.480 0.030 0.000 0.324 12 M C -2.544 173.481 176.300 -0.457 0.000 1.031 12 M CA -2.152 52.639 55.300 -0.850 0.000 0.949 12 M CB 1.724 33.748 32.600 -0.959 0.000 1.615 12 M HN 0.223 nan 8.290 nan 0.000 0.430 13 P HA 0.035 nan 4.420 nan 0.000 0.267 13 P C 0.469 177.806 177.300 0.061 0.000 1.205 13 P CA 0.085 63.169 63.100 -0.028 0.000 0.765 13 P CB 0.171 31.956 31.700 0.141 0.000 0.828 14 I N 0.690 121.309 120.570 0.081 0.000 3.111 14 I HA 0.094 4.282 4.170 0.030 0.000 0.272 14 I C 0.159 176.340 176.117 0.106 0.000 1.268 14 I CA 0.855 62.197 61.300 0.070 0.000 1.467 14 I CB -0.071 37.942 38.000 0.021 0.000 1.087 14 I HN 0.093 nan 8.210 nan 0.000 0.467 15 L N 2.193 123.521 121.223 0.174 0.000 2.313 15 L HA 0.853 5.211 4.340 0.030 0.000 0.283 15 L C -0.013 176.971 176.870 0.190 0.000 1.013 15 L CA -0.233 54.683 54.840 0.126 0.000 0.816 15 L CB 1.262 43.346 42.059 0.043 0.000 1.236 15 L HN 0.157 nan 8.230 nan 0.000 0.419 16 G N 3.642 112.446 108.800 0.007 0.000 2.658 16 G HA2 0.546 4.525 3.960 0.030 0.000 0.292 16 G HA3 0.546 4.525 3.960 0.030 0.000 0.292 16 G C -1.978 173.003 174.900 0.134 0.000 1.320 16 G CA -0.765 44.227 45.100 -0.180 0.000 0.933 16 G HN 0.588 nan 8.290 nan 0.000 0.476 17 L N 1.267 122.555 121.223 0.109 0.000 2.275 17 L HA 0.713 5.071 4.340 0.030 0.000 0.288 17 L C 0.795 177.671 176.870 0.010 0.000 1.046 17 L CA -0.227 54.614 54.840 0.000 0.000 0.805 17 L CB 0.913 42.817 42.059 -0.258 0.000 1.193 17 L HN 0.641 nan 8.230 nan 0.000 0.426 18 G N 1.904 110.731 108.800 0.045 0.000 2.476 18 G HA2 0.426 4.404 3.960 0.030 0.000 0.269 18 G HA3 0.426 4.404 3.960 0.030 0.000 0.269 18 G C 0.398 175.331 174.900 0.054 0.000 1.195 18 G CA 0.287 45.438 45.100 0.085 0.000 0.843 18 G HN 0.809 nan 8.290 nan 0.000 0.545 19 T N -2.804 111.809 114.554 0.099 0.000 3.087 19 T HA 0.061 4.430 4.350 0.030 0.000 0.283 19 T C 0.104 174.783 174.700 -0.035 0.000 0.956 19 T CA -0.515 61.628 62.100 0.071 0.000 0.894 19 T CB -0.107 68.858 68.868 0.161 0.000 1.160 19 T HN 0.466 nan 8.240 nan 0.000 0.532 20 W N 3.801 124.803 121.300 -0.497 0.000 2.308 20 W HA 0.460 5.141 4.660 0.035 0.000 0.324 20 W C 0.528 176.815 176.519 -0.386 0.000 1.387 20 W CA -0.502 56.287 57.345 -0.927 0.000 1.250 20 W CB 0.096 28.856 29.460 -1.166 0.000 1.257 20 W HN 0.408 nan 8.180 nan 0.000 0.554 21 K N 2.173 122.276 120.400 -0.494 0.000 3.548 21 K HA -0.183 4.155 4.320 0.030 0.000 0.296 21 K C 0.281 176.735 176.600 -0.243 0.000 1.324 21 K CA 1.054 57.057 56.287 -0.473 0.000 0.976 21 K CB -1.826 30.212 32.500 -0.770 0.000 1.294 21 K HN 0.394 nan 8.250 nan 0.000 0.464 22 S N 2.556 118.163 115.700 -0.155 0.000 2.481 22 S HA 0.182 4.670 4.470 0.030 0.000 0.282 22 S C -2.163 172.407 174.600 -0.050 0.000 1.243 22 S CA -0.764 57.382 58.200 -0.090 0.000 1.078 22 S CB 0.525 63.694 63.200 -0.051 0.000 0.916 22 S HN 0.005 nan 8.310 nan 0.000 0.495 23 P HA 0.094 nan 4.420 nan 0.000 0.269 23 P C -1.641 175.656 177.300 -0.005 0.000 1.209 23 P CA -1.325 61.759 63.100 -0.027 0.000 0.776 23 P CB 0.132 31.812 31.700 -0.034 0.000 0.876 24 P HA -0.147 nan 4.420 nan 0.000 0.218 24 P C 1.305 178.611 177.300 0.010 0.000 1.149 24 P CA 1.725 64.837 63.100 0.020 0.000 0.817 24 P CB -0.360 31.358 31.700 0.031 0.000 0.785 25 G N -0.544 108.258 108.800 0.003 0.000 2.744 25 G HA2 -0.135 3.843 3.960 0.030 0.000 0.211 25 G HA3 -0.135 3.843 3.960 0.030 0.000 0.211 25 G C 1.403 176.299 174.900 -0.007 0.000 1.143 25 G CA 0.231 45.330 45.100 -0.001 0.000 0.788 25 G HN 0.351 nan 8.290 nan 0.000 0.534 26 Q N -1.159 118.634 119.800 -0.012 0.000 2.280 26 Q HA 0.246 4.604 4.340 0.030 0.000 0.244 26 Q C 2.122 178.109 176.000 -0.022 0.000 0.847 26 Q CA -0.162 55.630 55.803 -0.020 0.000 0.945 26 Q CB 0.793 29.514 28.738 -0.029 0.000 1.115 26 Q HN 0.252 nan 8.270 nan 0.000 0.513 27 V N 0.457 120.362 119.914 -0.014 0.000 2.719 27 V HA -0.161 3.977 4.120 0.030 0.000 0.252 27 V C 1.756 177.842 176.094 -0.014 0.000 1.065 27 V CA 1.985 64.275 62.300 -0.015 0.000 1.086 27 V CB -0.047 31.777 31.823 0.003 0.000 0.700 27 V HN 0.377 nan 8.190 nan 0.000 0.467 28 T N 0.227 114.776 114.554 -0.008 0.000 2.652 28 T HA -0.224 4.144 4.350 0.030 0.000 0.267 28 T C 1.776 176.465 174.700 -0.020 0.000 1.039 28 T CA 2.032 64.126 62.100 -0.009 0.000 1.153 28 T CB -0.225 68.641 68.868 -0.004 0.000 0.863 28 T HN 0.587 nan 8.240 nan 0.000 0.428 29 E N 1.399 121.587 120.200 -0.020 0.000 2.110 29 E HA -0.024 4.345 4.350 0.030 0.000 0.193 29 E C 2.180 178.756 176.600 -0.039 0.000 0.988 29 E CA 1.242 57.627 56.400 -0.025 0.000 0.804 29 E CB -0.551 29.136 29.700 -0.021 0.000 0.745 29 E HN 0.437 nan 8.360 nan 0.000 0.458 30 A N -0.015 122.777 122.820 -0.047 0.000 1.908 30 A HA -0.154 4.184 4.320 0.030 0.000 0.218 30 A C 2.464 179.986 177.584 -0.104 0.000 1.181 30 A CA 1.749 53.741 52.037 -0.074 0.000 0.627 30 A CB -0.733 18.222 19.000 -0.075 0.000 0.818 30 A HN 0.211 nan 8.150 nan 0.000 0.445 31 V N -0.146 119.720 119.914 -0.080 0.000 2.548 31 V HA -0.214 3.924 4.120 0.030 0.000 0.249 31 V C 2.383 178.436 176.094 -0.069 0.000 1.055 31 V CA 2.200 64.449 62.300 -0.085 0.000 1.065 31 V CB -0.616 31.182 31.823 -0.042 0.000 0.681 31 V HN 0.538 nan 8.190 nan 0.000 0.462 32 K N -0.201 120.170 120.400 -0.048 0.000 2.057 32 K HA -0.098 4.240 4.320 0.030 0.000 0.206 32 K C 2.096 178.672 176.600 -0.041 0.000 1.050 32 K CA 1.228 57.494 56.287 -0.035 0.000 0.935 32 K CB -0.389 32.097 32.500 -0.024 0.000 0.715 32 K HN 0.282 nan 8.250 nan 0.000 0.439 33 V N 1.546 121.430 119.914 -0.050 0.000 2.343 33 V HA -0.281 3.857 4.120 0.030 0.000 0.247 33 V C 2.349 178.408 176.094 -0.059 0.000 1.051 33 V CA 2.074 64.347 62.300 -0.044 0.000 1.036 33 V CB -0.695 31.103 31.823 -0.041 0.000 0.654 33 V HN 0.378 nan 8.190 nan 0.000 0.451 34 A N -0.090 122.650 122.820 -0.135 0.000 1.883 34 A HA -0.216 4.122 4.320 0.030 0.000 0.217 34 A C 2.171 179.741 177.584 -0.022 0.000 1.186 34 A CA 2.157 54.060 52.037 -0.224 0.000 0.624 34 A CB -0.584 18.054 19.000 -0.603 0.000 0.822 34 A HN 0.517 nan 8.150 nan 0.000 0.444 35 I N -0.225 120.324 120.570 -0.035 0.000 2.315 35 I HA -0.208 3.980 4.170 0.030 0.000 0.248 35 I C 1.676 177.777 176.117 -0.028 0.000 1.117 35 I CA 1.264 62.562 61.300 -0.004 0.000 1.404 35 I CB -0.397 37.603 38.000 0.000 0.000 1.071 35 I HN 0.246 nan 8.210 nan 0.000 0.419 36 D N 0.406 120.789 120.400 -0.028 0.000 2.144 36 D HA -0.125 4.533 4.640 0.030 0.000 0.199 36 D C 2.052 178.325 176.300 -0.045 0.000 0.984 36 D CA 1.506 55.489 54.000 -0.028 0.000 0.834 36 D CB -0.086 40.703 40.800 -0.017 0.000 0.955 36 D HN 0.361 nan 8.370 nan 0.000 0.465 37 V N -3.686 116.192 119.914 -0.061 0.000 3.647 37 V HA 0.573 4.711 4.120 0.030 0.000 0.279 37 V C 1.303 177.181 176.094 -0.359 0.000 1.314 37 V CA 0.757 62.996 62.300 -0.102 0.000 1.125 37 V CB 0.367 32.182 31.823 -0.014 0.000 0.907 37 V HN 0.222 nan 8.190 nan 0.000 0.434 38 G N -1.236 107.323 108.800 -0.402 0.000 2.367 38 G HA2 -0.184 3.795 3.960 0.030 0.000 0.181 38 G HA3 -0.184 3.795 3.960 0.030 0.000 0.181 38 G C -0.236 174.277 174.900 -0.644 0.000 1.000 38 G CA -0.165 44.591 45.100 -0.574 0.000 0.693 38 G HN 0.471 nan 8.290 nan 0.000 0.480 39 Y N 1.104 120.976 120.300 -0.713 0.000 2.597 39 Y HA 0.517 5.085 4.550 0.030 0.000 0.336 39 Y C 1.739 177.635 175.900 -0.008 0.000 1.216 39 Y CA 0.279 58.264 58.100 -0.191 0.000 1.463 39 Y CB 0.632 39.048 38.460 -0.073 0.000 1.303 39 Y HN -0.003 nan 8.280 nan 0.000 0.576 40 R N 0.863 121.541 120.500 0.296 0.000 2.541 40 R HA 0.069 4.428 4.340 0.030 0.000 0.332 40 R C -0.691 175.821 176.300 0.354 0.000 0.951 40 R CA -0.071 56.179 56.100 0.252 0.000 1.136 40 R CB 0.111 30.529 30.300 0.197 0.000 1.449 40 R HN 0.792 nan 8.270 nan 0.000 0.531 41 H N 0.535 119.776 119.070 0.284 0.000 2.609 41 H HA 0.433 5.007 4.556 0.030 0.000 0.344 41 H C -0.984 174.506 175.328 0.271 0.000 1.040 41 H CA -0.680 55.547 56.048 0.299 0.000 1.216 41 H CB 1.353 31.269 29.762 0.257 0.000 1.529 41 H HN -0.199 nan 8.280 nan 0.000 0.519 42 I N 4.193 125.018 120.570 0.424 0.000 2.465 42 I HA 0.119 4.307 4.170 0.030 0.000 0.291 42 I C -0.383 175.911 176.117 0.295 0.000 1.014 42 I CA -0.587 60.849 61.300 0.228 0.000 1.093 42 I CB 1.431 39.518 38.000 0.145 0.000 1.267 42 I HN 0.729 nan 8.210 nan 0.000 0.431 43 D N 5.029 125.545 120.400 0.192 0.000 2.274 43 D HA 0.527 5.186 4.640 0.030 0.000 0.239 43 D C -0.828 175.615 176.300 0.239 0.000 1.104 43 D CA 0.113 54.257 54.000 0.239 0.000 0.840 43 D CB 0.996 41.924 40.800 0.213 0.000 1.100 43 D HN 0.521 nan 8.370 nan 0.000 0.477 44 C N 2.777 122.193 119.300 0.193 0.000 2.973 44 C HA 1.045 5.523 4.460 0.030 0.000 0.329 44 C C -0.432 174.516 174.990 -0.070 0.000 1.327 44 C CA -0.561 58.556 59.018 0.164 0.000 1.632 44 C CB 1.041 28.847 27.740 0.110 0.000 2.098 44 C HN 0.805 nan 8.230 nan 0.000 0.469 45 A N -0.812 121.843 122.820 -0.274 0.000 2.577 45 A HA 0.568 4.906 4.320 0.030 0.000 0.297 45 A C -0.074 177.348 177.584 -0.270 0.000 1.060 45 A CA -0.253 51.489 52.037 -0.491 0.000 0.697 45 A CB 0.161 18.492 19.000 -1.115 0.000 1.281 45 A HN 1.079 nan 8.150 nan 0.000 0.402 46 H N 1.523 120.495 119.070 -0.163 0.000 2.387 46 H HA -0.124 4.451 4.556 0.031 0.000 0.299 46 H C 1.595 176.780 175.328 -0.237 0.000 1.099 46 H CA 3.146 59.130 56.048 -0.107 0.000 1.315 46 H CB 0.321 30.057 29.762 -0.043 0.000 1.380 46 H HN 0.503 nan 8.280 nan 0.000 0.513 47 V N 0.116 119.699 119.914 -0.551 0.000 2.913 47 V HA -0.195 3.943 4.120 0.030 0.000 0.260 47 V C 1.209 177.117 176.094 -0.310 0.000 1.098 47 V CA 1.301 62.998 62.300 -1.005 0.000 1.121 47 V CB -0.776 30.125 31.823 -1.537 0.000 0.714 47 V HN 0.507 nan 8.190 nan 0.000 0.487 48 Y N 0.093 120.319 120.300 -0.123 0.000 2.516 48 Y HA 0.145 4.714 4.550 0.032 0.000 0.291 48 Y C 1.821 177.750 175.900 0.050 0.000 1.131 48 Y CA -0.149 57.991 58.100 0.067 0.000 1.281 48 Y CB -0.777 37.779 38.460 0.159 0.000 1.013 48 Y HN 0.439 nan 8.280 nan 0.000 0.554 49 Q N 0.058 119.915 119.800 0.096 0.000 2.503 49 Q HA -0.285 4.073 4.340 0.030 0.000 0.267 49 Q C 0.121 176.182 176.000 0.102 0.000 1.030 49 Q CA 1.016 56.867 55.803 0.080 0.000 1.041 49 Q CB -2.192 26.629 28.738 0.139 0.000 1.406 49 Q HN 0.887 nan 8.270 nan 0.000 0.524 50 N N -2.417 116.357 118.700 0.124 0.000 2.167 50 N HA 0.128 4.886 4.740 0.030 0.000 0.234 50 N C 0.543 176.113 175.510 0.099 0.000 1.312 50 N CA -0.379 52.735 53.050 0.107 0.000 0.861 50 N CB 0.480 39.034 38.487 0.112 0.000 1.217 50 N HN 0.104 nan 8.380 nan 0.000 0.504 51 E N 1.163 121.424 120.200 0.101 0.000 2.153 51 E HA -0.191 4.178 4.350 0.030 0.000 0.194 51 E C 1.200 177.840 176.600 0.066 0.000 0.988 51 E CA 0.917 57.370 56.400 0.089 0.000 0.811 51 E CB -0.044 29.715 29.700 0.098 0.000 0.746 51 E HN 0.354 nan 8.360 nan 0.000 0.466 52 N N 1.271 120.010 118.700 0.065 0.000 2.120 52 N HA -0.188 4.571 4.740 0.030 0.000 0.188 52 N C 1.444 176.975 175.510 0.035 0.000 1.024 52 N CA 1.438 54.517 53.050 0.047 0.000 0.852 52 N CB 0.078 38.595 38.487 0.049 0.000 1.003 52 N HN 0.070 nan 8.380 nan 0.000 0.424 53 E N -0.720 119.504 120.200 0.039 0.000 2.107 53 E HA -0.021 4.347 4.350 0.030 0.000 0.191 53 E C 2.034 178.648 176.600 0.024 0.000 0.982 53 E CA 0.549 56.965 56.400 0.028 0.000 0.809 53 E CB -0.114 29.603 29.700 0.029 0.000 0.756 53 E HN 0.103 nan 8.360 nan 0.000 0.459 54 V N 0.580 120.515 119.914 0.036 0.000 2.332 54 V HA -0.224 3.915 4.120 0.030 0.000 0.248 54 V C 2.234 178.338 176.094 0.017 0.000 1.055 54 V CA 2.050 64.368 62.300 0.031 0.000 1.038 54 V CB -1.013 30.842 31.823 0.053 0.000 0.651 54 V HN 0.454 nan 8.190 nan 0.000 0.450 55 G N -0.430 108.380 108.800 0.017 0.000 2.408 55 G HA2 -0.185 3.793 3.960 0.030 0.000 0.217 55 G HA3 -0.185 3.793 3.960 0.030 0.000 0.217 55 G C 1.656 176.555 174.900 -0.002 0.000 1.150 55 G CA 1.082 46.183 45.100 0.002 0.000 0.776 55 G HN 0.388 nan 8.290 nan 0.000 0.542 56 V N 1.462 121.378 119.914 0.003 0.000 2.392 56 V HA -0.164 3.975 4.120 0.030 0.000 0.249 56 V C 3.276 179.367 176.094 -0.004 0.000 1.059 56 V CA 2.039 64.339 62.300 -0.000 0.000 1.051 56 V CB -0.734 31.091 31.823 0.004 0.000 0.658 56 V HN 0.480 nan 8.190 nan 0.000 0.455 57 A N -0.176 122.642 122.820 -0.003 0.000 1.897 57 A HA -0.112 4.226 4.320 0.030 0.000 0.215 57 A C 2.167 179.746 177.584 -0.009 0.000 1.181 57 A CA 1.614 53.647 52.037 -0.008 0.000 0.620 57 A CB -0.467 18.526 19.000 -0.011 0.000 0.821 57 A HN 0.488 nan 8.150 nan 0.000 0.443 58 I N -0.607 119.958 120.570 -0.008 0.000 2.163 58 I HA -0.309 3.880 4.170 0.030 0.000 0.243 58 I C 2.779 178.886 176.117 -0.017 0.000 1.085 58 I CA 1.940 63.233 61.300 -0.012 0.000 1.347 58 I CB -0.293 37.696 38.000 -0.019 0.000 1.044 58 I HN 0.417 nan 8.210 nan 0.000 0.408 59 Q N 1.133 120.922 119.800 -0.018 0.000 2.119 59 Q HA -0.259 4.099 4.340 0.030 0.000 0.201 59 Q C 1.935 177.928 176.000 -0.013 0.000 0.972 59 Q CA 1.778 57.570 55.803 -0.019 0.000 0.847 59 Q CB -0.149 28.578 28.738 -0.018 0.000 0.903 59 Q HN 0.358 nan 8.270 nan 0.000 0.433 60 E N -0.138 120.056 120.200 -0.010 0.000 2.106 60 E HA -0.133 4.235 4.350 0.030 0.000 0.192 60 E C 1.407 178.003 176.600 -0.007 0.000 0.984 60 E CA 1.233 57.629 56.400 -0.008 0.000 0.806 60 E CB 0.039 29.735 29.700 -0.007 0.000 0.750 60 E HN 0.180 nan 8.360 nan 0.000 0.458 61 K N 0.013 120.409 120.400 -0.007 0.000 2.155 61 K HA 0.001 4.339 4.320 0.030 0.000 0.203 61 K C 2.233 178.830 176.600 -0.004 0.000 1.052 61 K CA 0.583 56.867 56.287 -0.005 0.000 0.948 61 K CB -0.299 32.199 32.500 -0.004 0.000 0.728 61 K HN 0.267 nan 8.250 nan 0.000 0.448 62 L N 0.617 121.836 121.223 -0.007 0.000 2.046 62 L HA -0.121 4.237 4.340 0.030 0.000 0.208 62 L C 2.829 179.696 176.870 -0.005 0.000 1.077 62 L CA 1.256 56.092 54.840 -0.007 0.000 0.747 62 L CB -0.380 41.671 42.059 -0.014 0.000 0.896 62 L HN 0.171 nan 8.230 nan 0.000 0.432 63 R N 0.604 121.100 120.500 -0.006 0.000 2.090 63 R HA -0.153 4.206 4.340 0.030 0.000 0.228 63 R C 1.897 178.196 176.300 -0.003 0.000 1.110 63 R CA 1.352 57.449 56.100 -0.005 0.000 0.973 63 R CB -0.053 30.244 30.300 -0.006 0.000 0.869 63 R HN 0.407 nan 8.270 nan 0.000 0.440 64 E N 0.447 120.645 120.200 -0.003 0.000 2.418 64 E HA -0.130 4.239 4.350 0.030 0.000 0.197 64 E C -0.091 176.509 176.600 -0.001 0.000 1.026 64 E CA 0.374 56.773 56.400 -0.002 0.000 0.862 64 E CB 0.200 29.899 29.700 -0.003 0.000 0.799 64 E HN 0.333 nan 8.360 nan 0.000 0.518 65 Q N -1.279 118.521 119.800 0.000 0.000 2.502 65 Q HA -0.198 4.161 4.340 0.030 0.000 0.273 65 Q C 0.886 176.887 176.000 0.003 0.000 1.127 65 Q CA 0.222 56.026 55.803 0.002 0.000 0.952 65 Q CB -1.923 26.817 28.738 0.002 0.000 1.333 65 Q HN 0.184 nan 8.270 nan 0.000 0.494 66 V N -0.961 118.954 119.914 0.002 0.000 2.453 66 V HA -0.081 4.057 4.120 0.030 0.000 0.247 66 V C 1.058 177.156 176.094 0.005 0.000 1.048 66 V CA 1.736 64.037 62.300 0.002 0.000 1.049 66 V CB 0.277 32.099 31.823 -0.001 0.000 0.672 66 V HN 0.413 nan 8.190 nan 0.000 0.457 67 V N -3.185 116.734 119.914 0.008 0.000 3.114 67 V HA 0.572 4.710 4.120 0.030 0.000 0.308 67 V C -0.891 175.212 176.094 0.016 0.000 1.168 67 V CA -1.486 60.824 62.300 0.015 0.000 1.015 67 V CB 2.062 33.898 31.823 0.022 0.000 1.050 67 V HN 0.148 nan 8.190 nan 0.000 0.433 68 K N 0.871 121.285 120.400 0.022 0.000 2.098 68 K HA 0.501 4.839 4.320 0.030 0.000 0.261 68 K C 0.718 177.336 176.600 0.030 0.000 0.987 68 K CA -0.832 55.469 56.287 0.024 0.000 0.916 68 K CB 1.504 34.021 32.500 0.029 0.000 1.039 68 K HN 0.731 nan 8.250 nan 0.000 0.455 69 R N 1.879 122.395 120.500 0.027 0.000 2.127 69 R HA -0.164 4.194 4.340 0.030 0.000 0.238 69 R C 0.851 177.192 176.300 0.068 0.000 1.134 69 R CA 1.817 57.928 56.100 0.019 0.000 0.975 69 R CB -0.172 30.136 30.300 0.013 0.000 0.865 69 R HN 0.642 nan 8.270 nan 0.000 0.447 70 E N 0.148 120.405 120.200 0.094 0.000 2.338 70 E HA -0.111 4.258 4.350 0.030 0.000 0.197 70 E C 1.246 177.910 176.600 0.106 0.000 1.007 70 E CA 1.258 57.730 56.400 0.119 0.000 0.849 70 E CB 0.040 29.790 29.700 0.083 0.000 0.774 70 E HN 0.550 nan 8.360 nan 0.000 0.506 71 E N -0.179 120.073 120.200 0.086 0.000 2.478 71 E HA 0.085 4.453 4.350 0.030 0.000 0.194 71 E C 0.004 176.677 176.600 0.122 0.000 1.045 71 E CA -0.053 56.403 56.400 0.092 0.000 0.868 71 E CB 0.312 30.051 29.700 0.066 0.000 0.885 71 E HN 0.198 nan 8.360 nan 0.000 0.505 72 L N 0.598 121.888 121.223 0.111 0.000 2.379 72 L HA 0.355 4.713 4.340 0.030 0.000 0.269 72 L C -0.555 176.419 176.870 0.173 0.000 1.084 72 L CA -0.704 54.215 54.840 0.131 0.000 0.802 72 L CB 0.847 42.941 42.059 0.059 0.000 1.175 72 L HN -0.036 nan 8.230 nan 0.000 0.448 73 F N 3.853 123.846 119.950 0.070 0.000 2.532 73 F HA 0.471 5.016 4.527 0.030 0.000 0.365 73 F C -0.635 175.199 175.800 0.056 0.000 1.112 73 F CA -0.616 57.403 58.000 0.032 0.000 1.082 73 F CB 0.671 39.651 39.000 -0.033 0.000 1.319 73 F HN 0.083 nan 8.300 nan 0.000 0.457 74 I N 6.630 127.132 120.570 -0.113 0.000 2.354 74 I HA 0.403 4.592 4.170 0.030 0.000 0.292 74 I C -0.491 175.600 176.117 -0.043 0.000 0.989 74 I CA -0.908 60.392 61.300 0.000 0.000 1.188 74 I CB 1.269 39.226 38.000 -0.072 0.000 1.342 74 I HN 0.102 nan 8.210 nan 0.000 0.457 75 V N 5.257 125.248 119.914 0.128 0.000 2.459 75 V HA 0.641 4.779 4.120 0.030 0.000 0.295 75 V C 0.183 176.348 176.094 0.119 0.000 1.029 75 V CA -0.300 62.081 62.300 0.134 0.000 0.874 75 V CB 1.850 33.829 31.823 0.261 0.000 0.985 75 V HN 0.912 nan 8.190 nan 0.000 0.438 76 S N 3.742 119.522 115.700 0.133 0.000 2.806 76 S HA 0.780 5.268 4.470 0.030 0.000 0.306 76 S C -1.475 173.151 174.600 0.044 0.000 1.167 76 S CA -0.818 57.452 58.200 0.115 0.000 0.847 76 S CB 2.082 65.381 63.200 0.166 0.000 1.216 76 S HN 0.715 nan 8.310 nan 0.000 0.532 77 K N 1.102 121.449 120.400 -0.087 0.000 2.501 77 K HA 0.422 4.760 4.320 0.030 0.000 0.252 77 K C -1.712 174.753 176.600 -0.224 0.000 0.934 77 K CA -0.761 55.311 56.287 -0.358 0.000 0.797 77 K CB 1.928 34.125 32.500 -0.506 0.000 1.270 77 K HN 0.439 nan 8.250 nan 0.000 0.431 78 L N 3.791 124.715 121.223 -0.498 0.000 2.433 78 L HA 0.156 4.515 4.340 0.030 0.000 0.275 78 L C -0.220 176.789 176.870 0.232 0.000 1.128 78 L CA 0.103 54.875 54.840 -0.112 0.000 0.875 78 L CB 0.081 41.994 42.059 -0.243 0.000 1.171 78 L HN 0.633 nan 8.230 nan 0.000 0.463 79 W N 5.901 127.328 121.300 0.211 0.000 2.126 79 W HA 0.074 4.759 4.660 0.042 0.000 0.346 79 W C 0.814 177.392 176.519 0.097 0.000 1.279 79 W CA -0.888 56.552 57.345 0.159 0.000 1.259 79 W CB 1.236 30.773 29.460 0.129 0.000 1.133 79 W HN 0.656 nan 8.180 nan 0.000 0.592 80 C N 1.502 119.716 119.300 -1.810 0.000 2.419 80 C HA -0.198 4.281 4.460 0.030 0.000 0.281 80 C C 2.500 176.846 174.990 -1.073 0.000 1.336 80 C CA 1.831 59.808 59.018 -1.735 0.000 1.770 80 C CB -1.794 24.174 27.740 -2.953 0.000 1.929 80 C HN 0.742 nan 8.230 nan 0.000 0.509 81 T N -3.266 110.886 114.554 -0.670 0.000 3.148 81 T HA 0.006 4.374 4.350 0.030 0.000 0.253 81 T C 0.477 174.911 174.700 -0.442 0.000 1.134 81 T CA 0.686 62.560 62.100 -0.377 0.000 1.051 81 T CB -0.537 68.204 68.868 -0.213 0.000 0.959 81 T HN 0.623 nan 8.240 nan 0.000 0.525 82 Y N -0.269 120.061 120.300 0.050 0.000 2.716 82 Y HA 0.422 4.989 4.550 0.029 0.000 0.260 82 Y C 1.624 177.625 175.900 0.169 0.000 1.141 82 Y CA -1.375 56.798 58.100 0.122 0.000 1.168 82 Y CB -0.456 38.088 38.460 0.141 0.000 1.189 82 Y HN 0.413 nan 8.280 nan 0.000 0.549 83 H N -0.410 118.683 119.070 0.037 0.000 2.524 83 H HA -0.005 4.561 4.556 0.016 0.000 0.282 83 H C 0.226 175.585 175.328 0.052 0.000 1.016 83 H CA 0.091 56.155 56.048 0.027 0.000 1.270 83 H CB 0.499 30.244 29.762 -0.028 0.000 1.394 83 H HN 0.310 nan 8.280 nan 0.000 0.568 84 E N 1.580 121.885 120.200 0.175 0.000 2.414 84 E HA -0.073 4.296 4.350 0.030 0.000 0.263 84 E C 1.405 178.065 176.600 0.100 0.000 1.000 84 E CA -0.026 56.445 56.400 0.118 0.000 0.914 84 E CB 0.837 30.594 29.700 0.095 0.000 0.948 84 E HN 0.305 nan 8.360 nan 0.000 0.444 85 K N 2.699 123.143 120.400 0.073 0.000 2.113 85 K HA -0.179 4.159 4.320 0.030 0.000 0.208 85 K C 1.424 178.054 176.600 0.050 0.000 1.047 85 K CA 1.762 58.080 56.287 0.051 0.000 0.928 85 K CB -0.251 32.273 32.500 0.039 0.000 0.716 85 K HN 0.606 nan 8.250 nan 0.000 0.446 86 G N 0.665 109.499 108.800 0.056 0.000 2.920 86 G HA2 0.040 4.018 3.960 0.030 0.000 0.208 86 G HA3 0.040 4.018 3.960 0.030 0.000 0.208 86 G C 1.205 176.147 174.900 0.070 0.000 1.159 86 G CA -0.056 45.075 45.100 0.052 0.000 0.784 86 G HN 0.248 nan 8.290 nan 0.000 0.535 87 L N -0.231 121.054 121.223 0.103 0.000 2.638 87 L HA 0.162 4.520 4.340 0.030 0.000 0.232 87 L C 2.383 179.331 176.870 0.131 0.000 1.099 87 L CA -0.087 54.845 54.840 0.152 0.000 0.883 87 L CB 0.399 42.608 42.059 0.251 0.000 1.136 87 L HN 0.012 nan 8.230 nan 0.000 0.492 88 V N 0.511 120.484 119.914 0.098 0.000 2.358 88 V HA -0.261 3.877 4.120 0.030 0.000 0.246 88 V C 2.547 178.654 176.094 0.022 0.000 1.047 88 V CA 1.780 64.129 62.300 0.082 0.000 1.035 88 V CB -0.335 31.526 31.823 0.063 0.000 0.658 88 V HN 0.404 nan 8.190 nan 0.000 0.452 89 K N 0.220 120.616 120.400 -0.007 0.000 2.057 89 K HA -0.148 4.190 4.320 0.030 0.000 0.207 89 K C 2.164 178.717 176.600 -0.078 0.000 1.049 89 K CA 1.612 57.867 56.287 -0.053 0.000 0.931 89 K CB -0.591 31.883 32.500 -0.044 0.000 0.714 89 K HN 0.495 nan 8.250 nan 0.000 0.440 90 G N 0.408 109.176 108.800 -0.053 0.000 2.422 90 G HA2 -0.266 3.713 3.960 0.030 0.000 0.218 90 G HA3 -0.266 3.713 3.960 0.030 0.000 0.218 90 G C 1.544 176.347 174.900 -0.161 0.000 1.146 90 G CA 0.958 46.013 45.100 -0.075 0.000 0.769 90 G HN 0.439 nan 8.290 nan 0.000 0.547 91 A N -0.160 122.532 122.820 -0.213 0.000 1.902 91 A HA -0.106 4.232 4.320 0.030 0.000 0.217 91 A C 2.585 180.003 177.584 -0.276 0.000 1.181 91 A CA 1.809 53.586 52.037 -0.433 0.000 0.623 91 A CB -1.177 17.490 19.000 -0.555 0.000 0.818 91 A HN 0.515 nan 8.150 nan 0.000 0.443 92 C N -0.511 118.664 119.300 -0.209 0.000 2.446 92 C HA -0.107 4.371 4.460 0.030 0.000 0.277 92 C C 2.774 177.580 174.990 -0.307 0.000 1.275 92 C CA 1.533 60.309 59.018 -0.403 0.000 1.727 92 C CB -1.422 25.990 27.740 -0.546 0.000 2.010 92 C HN 0.685 nan 8.230 nan 0.000 0.486 93 Q N 0.231 119.902 119.800 -0.215 0.000 2.119 93 Q HA -0.198 4.160 4.340 0.030 0.000 0.201 93 Q C 2.184 178.103 176.000 -0.135 0.000 0.972 93 Q CA 1.657 57.365 55.803 -0.158 0.000 0.847 93 Q CB -0.177 28.493 28.738 -0.112 0.000 0.903 93 Q HN 0.553 nan 8.270 nan 0.000 0.433 94 K N 0.625 120.932 120.400 -0.155 0.000 2.026 94 K HA -0.100 4.239 4.320 0.030 0.000 0.208 94 K C 1.969 178.517 176.600 -0.087 0.000 1.048 94 K CA 1.855 58.069 56.287 -0.122 0.000 0.929 94 K CB -0.674 31.712 32.500 -0.189 0.000 0.713 94 K HN 0.006 nan 8.250 nan 0.000 0.439 95 T N 1.514 115.998 114.554 -0.117 0.000 2.665 95 T HA -0.140 4.229 4.350 0.030 0.000 0.268 95 T C 1.706 176.363 174.700 -0.072 0.000 1.035 95 T CA 1.775 63.845 62.100 -0.049 0.000 1.151 95 T CB -0.289 68.553 68.868 -0.042 0.000 0.862 95 T HN 0.152 nan 8.240 nan 0.000 0.438 96 L N 0.544 121.690 121.223 -0.128 0.000 2.042 96 L HA -0.130 4.228 4.340 0.030 0.000 0.210 96 L C 2.879 179.701 176.870 -0.079 0.000 1.076 96 L CA 1.127 55.895 54.840 -0.121 0.000 0.749 96 L CB -0.518 41.456 42.059 -0.142 0.000 0.893 96 L HN 0.233 nan 8.230 nan 0.000 0.432 97 S N -0.547 115.115 115.700 -0.064 0.000 2.368 97 S HA -0.173 4.316 4.470 0.030 0.000 0.224 97 S C 1.525 176.114 174.600 -0.018 0.000 1.029 97 S CA 1.296 59.473 58.200 -0.038 0.000 0.988 97 S CB -0.241 62.941 63.200 -0.030 0.000 0.838 97 S HN 0.432 nan 8.310 nan 0.000 0.462 98 D N 1.452 121.851 120.400 -0.002 0.000 2.117 98 D HA -0.003 4.655 4.640 0.030 0.000 0.198 98 D C 1.644 177.949 176.300 0.008 0.000 0.982 98 D CA 0.789 54.803 54.000 0.023 0.000 0.828 98 D CB -0.265 40.572 40.800 0.062 0.000 0.967 98 D HN 0.312 nan 8.370 nan 0.000 0.464 99 L N -0.238 120.979 121.223 -0.010 0.000 2.552 99 L HA 0.049 4.407 4.340 0.030 0.000 0.227 99 L C 0.404 177.250 176.870 -0.041 0.000 1.146 99 L CA 0.200 55.027 54.840 -0.022 0.000 0.858 99 L CB -0.176 41.861 42.059 -0.036 0.000 0.969 99 L HN -0.029 nan 8.230 nan 0.000 0.451 100 K N 0.485 120.859 120.400 -0.043 0.000 3.125 100 K HA -0.156 4.183 4.320 0.030 0.000 0.268 100 K C -0.706 175.850 176.600 -0.074 0.000 1.078 100 K CA 0.365 56.623 56.287 -0.047 0.000 0.775 100 K CB -1.479 31.002 32.500 -0.032 0.000 1.253 100 K HN 0.234 nan 8.250 nan 0.000 0.486 101 L N -0.217 120.945 121.223 -0.101 0.000 2.319 101 L HA 0.348 4.707 4.340 0.030 0.000 0.267 101 L C 1.017 177.808 176.870 -0.132 0.000 1.011 101 L CA -0.760 53.986 54.840 -0.158 0.000 0.818 101 L CB 1.496 43.415 42.059 -0.233 0.000 1.316 101 L HN 0.136 nan 8.230 nan 0.000 0.432 102 D N -1.187 119.136 120.400 -0.128 0.000 2.379 102 D HA 0.063 4.721 4.640 0.030 0.000 0.208 102 D C -0.402 175.917 176.300 0.032 0.000 1.065 102 D CA 0.306 54.286 54.000 -0.034 0.000 0.848 102 D CB 0.138 40.956 40.800 0.031 0.000 0.949 102 D HN 0.383 nan 8.370 nan 0.000 0.509 103 Y N -1.629 118.603 120.300 -0.114 0.000 2.597 103 Y HA 0.600 5.168 4.550 0.029 0.000 0.340 103 Y C -1.549 174.254 175.900 -0.162 0.000 1.097 103 Y CA -1.675 56.338 58.100 -0.145 0.000 1.037 103 Y CB 0.972 39.349 38.460 -0.139 0.000 1.305 103 Y HN -0.262 nan 8.280 nan 0.000 0.463 104 L N 2.660 123.842 121.223 -0.068 0.000 2.334 104 L HA 0.372 4.731 4.340 0.030 0.000 0.275 104 L C 0.405 177.241 176.870 -0.057 0.000 1.036 104 L CA -0.652 54.100 54.840 -0.145 0.000 0.807 104 L CB 1.291 43.268 42.059 -0.137 0.000 1.231 104 L HN 0.822 nan 8.230 nan 0.000 0.438 105 D N 1.218 121.458 120.400 -0.267 0.000 2.234 105 D HA 0.026 4.685 4.640 0.030 0.000 0.205 105 D C -0.062 175.969 176.300 -0.448 0.000 0.962 105 D CA 1.349 55.044 54.000 -0.508 0.000 0.855 105 D CB 0.666 40.668 40.800 -1.330 0.000 0.951 105 D HN 0.094 nan 8.370 nan 0.000 0.500 106 L N -0.024 121.038 121.223 -0.269 0.000 2.543 106 L HA 0.314 4.672 4.340 0.030 0.000 0.265 106 L C -2.044 174.880 176.870 0.091 0.000 0.945 106 L CA -0.864 53.956 54.840 -0.034 0.000 0.869 106 L CB 2.105 44.233 42.059 0.116 0.000 1.294 106 L HN -0.241 nan 8.230 nan 0.000 0.405 107 Y N 5.030 125.287 120.300 -0.071 0.000 2.376 107 Y HA 0.760 5.327 4.550 0.029 0.000 0.340 107 Y C -1.437 174.433 175.900 -0.049 0.000 0.965 107 Y CA -1.018 57.039 58.100 -0.071 0.000 1.078 107 Y CB 1.582 39.982 38.460 -0.099 0.000 1.193 107 Y HN 0.582 nan 8.280 nan 0.000 0.452 108 L N 6.553 127.582 121.223 -0.324 0.000 2.334 108 L HA 0.523 4.881 4.340 0.030 0.000 0.276 108 L C -0.406 176.248 176.870 -0.360 0.000 1.014 108 L CA -1.087 53.599 54.840 -0.257 0.000 0.815 108 L CB 2.008 43.954 42.059 -0.187 0.000 1.268 108 L HN 0.535 nan 8.230 nan 0.000 0.428 109 I N 1.832 122.289 120.570 -0.189 0.000 2.505 109 I HA -0.068 4.120 4.170 0.030 0.000 0.287 109 I C 1.298 177.424 176.117 0.016 0.000 1.104 109 I CA 0.232 61.470 61.300 -0.103 0.000 1.387 109 I CB 0.440 38.447 38.000 0.011 0.000 1.404 109 I HN 0.725 nan 8.210 nan 0.000 0.528 110 H N 5.852 124.888 119.070 -0.056 0.000 2.357 110 H HA -0.052 4.522 4.556 0.029 0.000 0.301 110 H C -0.321 174.875 175.328 -0.219 0.000 1.082 110 H CA 1.109 57.118 56.048 -0.065 0.000 1.342 110 H CB 0.446 30.289 29.762 0.136 0.000 1.389 110 H HN 0.537 nan 8.280 nan 0.000 0.511 111 W N -1.418 119.924 121.300 0.072 0.000 3.083 111 W HA 0.262 4.937 4.660 0.025 0.000 0.333 111 W C -1.825 174.663 176.519 -0.052 0.000 1.217 111 W CA -2.106 55.207 57.345 -0.054 0.000 1.170 111 W CB 1.175 30.415 29.460 -0.367 0.000 1.437 111 W HN -0.173 nan 8.180 nan 0.000 0.557 112 P HA -0.047 nan 4.420 nan 0.000 0.233 112 P C 0.491 177.672 177.300 -0.199 0.000 1.167 112 P CA 1.027 63.891 63.100 -0.394 0.000 0.770 112 P CB 0.017 31.098 31.700 -1.032 0.000 0.837 113 T N -1.829 112.511 114.554 -0.357 0.000 2.743 113 T HA 0.583 4.951 4.350 0.030 0.000 0.293 113 T C 0.623 174.793 174.700 -0.884 0.000 0.945 113 T CA -0.750 60.912 62.100 -0.729 0.000 1.030 113 T CB 1.400 69.669 68.868 -0.999 0.000 0.912 113 T HN -0.002 nan 8.240 nan 0.000 0.483 114 G N 2.653 111.146 108.800 -0.512 0.000 2.395 114 G HA2 0.568 4.547 3.960 0.030 0.000 0.283 114 G HA3 0.568 4.547 3.960 0.030 0.000 0.283 114 G C -0.987 173.864 174.900 -0.081 0.000 1.178 114 G CA -0.609 44.078 45.100 -0.689 0.000 0.837 114 G HN 0.584 nan 8.290 nan 0.000 0.518 115 F N 0.025 119.752 119.950 -0.371 0.000 2.556 115 F HA 0.492 5.033 4.527 0.023 0.000 0.327 115 F C 0.705 176.414 175.800 -0.151 0.000 1.059 115 F CA -2.118 55.758 58.000 -0.207 0.000 0.953 115 F CB 1.834 40.675 39.000 -0.264 0.000 1.227 115 F HN 0.374 nan 8.300 nan 0.000 0.478 116 K N 3.211 123.678 120.400 0.113 0.000 2.504 116 K HA 0.043 4.381 4.320 0.030 0.000 0.278 116 K C -2.491 174.122 176.600 0.022 0.000 1.025 116 K CA -0.906 55.406 56.287 0.042 0.000 1.093 116 K CB 0.177 32.690 32.500 0.020 0.000 0.873 116 K HN 0.183 nan 8.250 nan 0.000 0.483 117 P HA 0.219 nan 4.420 nan 0.000 0.272 117 P C -0.311 176.985 177.300 -0.007 0.000 1.223 117 P CA -0.230 62.847 63.100 -0.039 0.000 0.784 117 P CB 1.270 32.960 31.700 -0.017 0.000 0.923 118 G N 1.021 109.812 108.800 -0.014 0.000 2.343 118 G HA2 0.074 4.052 3.960 0.030 0.000 0.289 118 G HA3 0.074 4.052 3.960 0.030 0.000 0.289 118 G C -0.137 174.781 174.900 0.030 0.000 1.295 118 G CA -0.681 44.429 45.100 0.018 0.000 0.869 118 G HN 0.221 nan 8.290 nan 0.000 0.522 119 K N 0.285 120.699 120.400 0.022 0.000 2.217 119 K HA 0.142 4.480 4.320 0.030 0.000 0.202 119 K C 0.846 177.391 176.600 -0.093 0.000 1.051 119 K CA 0.962 57.244 56.287 -0.008 0.000 0.952 119 K CB 0.058 32.543 32.500 -0.024 0.000 0.736 119 K HN 0.530 nan 8.250 nan 0.000 0.453 120 E N 0.347 120.530 120.200 -0.028 0.000 2.259 120 E HA 0.061 4.429 4.350 0.030 0.000 0.281 120 E C -0.063 176.639 176.600 0.170 0.000 1.037 120 E CA -0.412 55.979 56.400 -0.015 0.000 0.854 120 E CB 0.464 30.192 29.700 0.047 0.000 1.051 120 E HN -0.019 nan 8.360 nan 0.000 0.409 121 F N 1.163 121.224 119.950 0.186 0.000 2.234 121 F HA -0.010 4.533 4.527 0.027 0.000 0.299 121 F C 0.777 176.757 175.800 0.301 0.000 1.087 121 F CA 0.671 58.810 58.000 0.232 0.000 1.340 121 F CB -0.031 38.941 39.000 -0.047 0.000 1.031 121 F HN 0.374 nan 8.300 nan 0.000 0.500 122 F N 1.480 121.692 119.950 0.435 0.000 2.660 122 F HA 0.325 4.874 4.527 0.036 0.000 0.352 122 F C -2.280 173.532 175.800 0.020 0.000 1.257 122 F CA -2.528 55.602 58.000 0.217 0.000 1.200 122 F CB 0.336 39.425 39.000 0.150 0.000 1.473 122 F HN -0.280 nan 8.300 nan 0.000 0.561 123 P HA 0.160 nan 4.420 nan 0.000 0.271 123 P C -0.697 176.576 177.300 -0.044 0.000 1.226 123 P CA 0.297 63.412 63.100 0.025 0.000 0.765 123 P CB 1.509 33.220 31.700 0.018 0.000 0.835 124 L N 2.693 123.902 121.223 -0.022 0.000 2.341 124 L HA 0.404 4.762 4.340 0.030 0.000 0.267 124 L C 0.788 177.635 176.870 -0.040 0.000 1.009 124 L CA -1.116 53.696 54.840 -0.046 0.000 0.819 124 L CB 1.701 43.742 42.059 -0.031 0.000 1.323 124 L HN 0.355 nan 8.230 nan 0.000 0.425 125 D N -0.674 119.696 120.400 -0.050 0.000 2.433 125 D HA 0.057 4.716 4.640 0.030 0.000 0.255 125 D C 0.538 176.818 176.300 -0.032 0.000 1.226 125 D CA -0.463 53.514 54.000 -0.040 0.000 1.015 125 D CB 0.594 41.367 40.800 -0.045 0.000 1.091 125 D HN 0.523 nan 8.370 nan 0.000 0.527 126 E N -0.941 119.243 120.200 -0.027 0.000 2.333 126 E HA -0.079 4.289 4.350 0.030 0.000 0.198 126 E C 0.824 177.409 176.600 -0.025 0.000 1.007 126 E CA 0.753 57.140 56.400 -0.022 0.000 0.845 126 E CB -0.042 29.647 29.700 -0.019 0.000 0.766 126 E HN 0.283 nan 8.360 nan 0.000 0.507 127 S N -0.853 114.828 115.700 -0.030 0.000 2.572 127 S HA 0.219 4.707 4.470 0.030 0.000 0.228 127 S C 1.059 175.636 174.600 -0.039 0.000 0.963 127 S CA 0.389 58.570 58.200 -0.032 0.000 0.939 127 S CB 1.093 64.274 63.200 -0.033 0.000 0.804 127 S HN 0.479 nan 8.310 nan 0.000 0.480 128 G N 2.225 110.999 108.800 -0.042 0.000 2.157 128 G HA2 -0.205 3.773 3.960 0.030 0.000 0.239 128 G HA3 -0.205 3.773 3.960 0.030 0.000 0.239 128 G C -0.253 174.608 174.900 -0.066 0.000 0.982 128 G CA -0.581 44.489 45.100 -0.050 0.000 0.650 128 G HN 0.467 nan 8.290 nan 0.000 0.527 129 N N 0.137 118.795 118.700 -0.069 0.000 2.530 129 N HA 0.398 5.156 4.740 0.030 0.000 0.277 129 N C 0.392 175.834 175.510 -0.113 0.000 1.168 129 N CA -0.182 52.816 53.050 -0.087 0.000 0.979 129 N CB 2.295 40.734 38.487 -0.079 0.000 1.141 129 N HN 0.156 nan 8.380 nan 0.000 0.459 130 V N 1.858 121.678 119.914 -0.157 0.000 2.843 130 V HA 0.015 4.153 4.120 0.030 0.000 0.305 130 V C -0.101 175.862 176.094 -0.220 0.000 1.065 130 V CA -0.212 61.924 62.300 -0.273 0.000 1.116 130 V CB 1.033 32.534 31.823 -0.538 0.000 0.968 130 V HN 0.308 nan 8.190 nan 0.000 0.487 131 V N 9.351 129.134 119.914 -0.219 0.000 2.368 131 V HA 0.312 4.450 4.120 0.030 0.000 0.266 131 V C -2.050 173.995 176.094 -0.081 0.000 1.045 131 V CA -1.426 60.801 62.300 -0.121 0.000 0.899 131 V CB 1.011 32.789 31.823 -0.075 0.000 1.006 131 V HN 0.845 nan 8.190 nan 0.000 0.470 132 P HA 0.221 nan 4.420 nan 0.000 0.272 132 P C -0.284 177.034 177.300 0.029 0.000 1.240 132 P CA -0.180 62.924 63.100 0.007 0.000 0.791 132 P CB 0.599 32.113 31.700 -0.310 0.000 0.978 133 S N -0.628 115.126 115.700 0.090 0.000 2.651 133 S HA 0.342 4.831 4.470 0.030 0.000 0.291 133 S C 0.326 174.945 174.600 0.030 0.000 1.141 133 S CA -0.526 57.699 58.200 0.042 0.000 1.027 133 S CB 0.663 63.887 63.200 0.040 0.000 1.043 133 S HN 0.439 nan 8.310 nan 0.000 0.530 134 D N 0.142 120.554 120.400 0.020 0.000 2.323 134 D HA 0.070 4.728 4.640 0.030 0.000 0.239 134 D C 0.887 177.213 176.300 0.043 0.000 1.129 134 D CA -0.126 53.885 54.000 0.017 0.000 0.865 134 D CB -0.988 39.816 40.800 0.007 0.000 0.913 134 D HN 0.640 nan 8.370 nan 0.000 0.517 135 T N -1.208 113.389 114.554 0.071 0.000 2.898 135 T HA 0.211 4.579 4.350 0.030 0.000 0.301 135 T C 0.378 175.144 174.700 0.111 0.000 1.049 135 T CA -0.932 61.227 62.100 0.098 0.000 1.095 135 T CB 1.082 70.034 68.868 0.140 0.000 0.976 135 T HN 0.355 nan 8.240 nan 0.000 0.539 136 N N 1.845 120.606 118.700 0.102 0.000 2.453 136 N HA 0.286 5.044 4.740 0.030 0.000 0.290 136 N C 1.425 177.002 175.510 0.113 0.000 1.250 136 N CA -1.059 52.050 53.050 0.097 0.000 0.815 136 N CB 1.878 40.404 38.487 0.064 0.000 1.381 136 N HN 0.762 nan 8.380 nan 0.000 0.510 137 I N -2.048 118.582 120.570 0.099 0.000 2.493 137 I HA -0.152 4.036 4.170 0.030 0.000 0.254 137 I C 1.695 177.919 176.117 0.179 0.000 1.160 137 I CA 0.853 62.238 61.300 0.142 0.000 1.445 137 I CB -0.313 37.767 38.000 0.133 0.000 1.086 137 I HN 0.357 nan 8.210 nan 0.000 0.433 138 L N 1.115 122.420 121.223 0.136 0.000 2.056 138 L HA -0.133 4.226 4.340 0.030 0.000 0.207 138 L C 2.315 179.288 176.870 0.172 0.000 1.078 138 L CA 1.320 56.255 54.840 0.158 0.000 0.749 138 L CB -0.857 41.260 42.059 0.096 0.000 0.901 138 L HN 0.255 nan 8.230 nan 0.000 0.433 139 D N -0.438 120.033 120.400 0.119 0.000 2.144 139 D HA -0.127 4.532 4.640 0.030 0.000 0.200 139 D C 2.169 178.521 176.300 0.087 0.000 0.978 139 D CA 1.553 55.608 54.000 0.093 0.000 0.833 139 D CB -0.165 40.677 40.800 0.070 0.000 0.961 139 D HN 0.269 nan 8.370 nan 0.000 0.470 140 T N 0.442 115.050 114.554 0.090 0.000 2.746 140 T HA -0.174 4.194 4.350 0.030 0.000 0.267 140 T C 1.635 176.374 174.700 0.064 0.000 1.039 140 T CA 0.718 62.837 62.100 0.032 0.000 1.142 140 T CB -0.306 68.510 68.868 -0.087 0.000 0.866 140 T HN 0.379 nan 8.240 nan 0.000 0.444 141 W N 1.837 123.124 121.300 -0.021 0.000 2.358 141 W HA -0.148 4.523 4.660 0.019 0.000 0.303 141 W C 2.557 179.083 176.519 0.010 0.000 1.208 141 W CA 1.141 58.479 57.345 -0.011 0.000 1.274 141 W CB -0.362 29.102 29.460 0.006 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 0.847 123.693 122.820 0.044 0.000 1.940 142 A HA -0.122 4.216 4.320 0.030 0.000 0.219 142 A C 2.106 179.625 177.584 -0.107 0.000 1.176 142 A CA 2.548 54.560 52.037 -0.042 0.000 0.631 142 A CB -1.270 17.748 19.000 0.031 0.000 0.814 142 A HN 0.314 nan 8.150 nan 0.000 0.446 143 A N -0.847 121.927 122.820 -0.078 0.000 1.933 143 A HA -0.100 4.238 4.320 0.030 0.000 0.218 143 A C 2.157 179.657 177.584 -0.140 0.000 1.175 143 A CA 1.815 53.806 52.037 -0.077 0.000 0.628 143 A CB -0.460 18.522 19.000 -0.030 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.444 144 M N -0.420 119.023 119.600 -0.262 0.000 2.175 144 M HA -0.128 4.370 4.480 0.030 0.000 0.264 144 M C 1.820 177.893 176.300 -0.379 0.000 1.063 144 M CA 1.345 56.435 55.300 -0.351 0.000 1.119 144 M CB -1.334 30.881 32.600 -0.641 0.000 1.377 144 M HN 0.533 nan 8.290 nan 0.000 0.415 145 E N 0.245 120.189 120.200 -0.426 0.000 2.110 145 E HA -0.188 4.181 4.350 0.030 0.000 0.193 145 E C 1.909 178.488 176.600 -0.035 0.000 0.988 145 E CA 0.934 57.240 56.400 -0.157 0.000 0.804 145 E CB -0.082 29.559 29.700 -0.099 0.000 0.745 145 E HN 0.571 nan 8.360 nan 0.000 0.458 146 E N 0.573 120.728 120.200 -0.075 0.000 2.118 146 E HA -0.192 4.177 4.350 0.030 0.000 0.195 146 E C 2.151 178.714 176.600 -0.062 0.000 0.992 146 E CA 0.761 57.136 56.400 -0.042 0.000 0.804 146 E CB -0.070 29.604 29.700 -0.044 0.000 0.741 146 E HN 0.276 nan 8.360 nan 0.000 0.458 147 L N 0.336 121.501 121.223 -0.096 0.000 2.083 147 L HA -0.180 4.178 4.340 0.030 0.000 0.209 147 L C 2.454 179.245 176.870 -0.131 0.000 1.083 147 L CA 0.632 55.404 54.840 -0.114 0.000 0.752 147 L CB -0.490 41.492 42.059 -0.127 0.000 0.899 147 L HN 0.040 nan 8.230 nan 0.000 0.433 148 V N -0.315 119.503 119.914 -0.159 0.000 2.343 148 V HA -0.278 3.861 4.120 0.030 0.000 0.247 148 V C 1.928 177.934 176.094 -0.147 0.000 1.051 148 V CA 1.886 64.050 62.300 -0.226 0.000 1.036 148 V CB -0.502 31.043 31.823 -0.464 0.000 0.654 148 V HN 0.428 nan 8.190 nan 0.000 0.451 149 D N -0.319 120.051 120.400 -0.049 0.000 2.348 149 D HA -0.086 4.572 4.640 0.030 0.000 0.216 149 D C 1.888 178.167 176.300 -0.035 0.000 0.970 149 D CA 0.729 54.727 54.000 -0.002 0.000 0.889 149 D CB 0.014 40.848 40.800 0.057 0.000 0.912 149 D HN 0.580 nan 8.370 nan 0.000 0.524 150 E N -0.795 119.370 120.200 -0.058 0.000 2.481 150 E HA 0.235 4.603 4.350 0.030 0.000 0.198 150 E C 1.168 177.725 176.600 -0.072 0.000 1.027 150 E CA 0.163 56.528 56.400 -0.058 0.000 0.900 150 E CB 0.769 30.433 29.700 -0.059 0.000 0.993 150 E HN 0.189 nan 8.360 nan 0.000 0.482 151 G N 1.134 109.878 108.800 -0.093 0.000 2.176 151 G HA2 -0.307 3.671 3.960 0.030 0.000 0.253 151 G HA3 -0.307 3.671 3.960 0.030 0.000 0.253 151 G C 0.906 175.752 174.900 -0.090 0.000 0.979 151 G CA 0.309 45.347 45.100 -0.102 0.000 0.641 151 G HN 0.285 nan 8.290 nan 0.000 0.530 152 L N -0.092 121.072 121.223 -0.099 0.000 2.240 152 L HA 0.278 4.636 4.340 0.030 0.000 0.211 152 L C 1.453 178.264 176.870 -0.098 0.000 1.106 152 L CA 1.503 56.282 54.840 -0.101 0.000 0.793 152 L CB -0.108 41.861 42.059 -0.150 0.000 0.927 152 L HN 0.537 nan 8.230 nan 0.000 0.446 153 V N -4.833 115.009 119.914 -0.120 0.000 2.876 153 V HA 0.377 4.515 4.120 0.030 0.000 0.312 153 V C 0.411 176.426 176.094 -0.132 0.000 1.085 153 V CA -0.941 61.295 62.300 -0.105 0.000 0.945 153 V CB 2.286 34.035 31.823 -0.123 0.000 1.017 153 V HN -0.044 nan 8.190 nan 0.000 0.428 154 K N 1.947 122.278 120.400 -0.116 0.000 2.314 154 K HA 0.547 4.885 4.320 0.030 0.000 0.198 154 K C 0.535 177.041 176.600 -0.157 0.000 1.045 154 K CA 1.259 57.444 56.287 -0.170 0.000 0.988 154 K CB 0.979 33.376 32.500 -0.172 0.000 0.783 154 K HN 1.086 nan 8.250 nan 0.000 0.484 155 A N 1.327 124.079 122.820 -0.113 0.000 2.572 155 A HA 0.664 5.002 4.320 0.030 0.000 0.295 155 A C -0.897 176.669 177.584 -0.031 0.000 1.072 155 A CA -0.902 51.096 52.037 -0.065 0.000 0.691 155 A CB 1.232 20.249 19.000 0.029 0.000 1.291 155 A HN 0.174 nan 8.150 nan 0.000 0.404 156 I N -0.954 119.613 120.570 -0.006 0.000 2.785 156 I HA 0.997 5.185 4.170 0.030 0.000 0.302 156 I C 0.170 176.413 176.117 0.209 0.000 1.069 156 I CA -0.853 60.457 61.300 0.017 0.000 1.045 156 I CB 2.292 40.146 38.000 -0.243 0.000 1.236 156 I HN 0.935 nan 8.210 nan 0.000 0.429 157 G N 3.673 112.599 108.800 0.210 0.000 2.682 157 G HA2 0.716 4.694 3.960 0.030 0.000 0.303 157 G HA3 0.716 4.694 3.960 0.030 0.000 0.303 157 G C -1.257 173.671 174.900 0.046 0.000 1.341 157 G CA -0.841 44.363 45.100 0.173 0.000 0.784 157 G HN 0.971 nan 8.290 nan 0.000 0.497 158 I N -2.912 117.534 120.570 -0.206 0.000 3.239 158 I HA 0.918 5.107 4.170 0.030 0.000 0.314 158 I C -0.831 175.115 176.117 -0.286 0.000 1.126 158 I CA -1.142 59.858 61.300 -0.500 0.000 0.973 158 I CB 2.220 39.444 38.000 -1.294 0.000 1.252 158 I HN 0.666 nan 8.210 nan 0.000 0.463 159 S N 1.807 117.408 115.700 -0.165 0.000 2.543 159 S HA 0.394 4.882 4.470 0.030 0.000 0.271 159 S C -0.423 174.204 174.600 0.044 0.000 1.148 159 S CA -0.484 57.692 58.200 -0.040 0.000 0.914 159 S CB 0.804 63.939 63.200 -0.108 0.000 1.096 159 S HN 0.932 nan 8.310 nan 0.000 0.471 160 N N 1.187 119.900 118.700 0.021 0.000 2.741 160 N HA -0.146 4.613 4.740 0.030 0.000 0.250 160 N C -1.120 174.471 175.510 0.135 0.000 1.115 160 N CA 0.888 53.934 53.050 -0.006 0.000 0.724 160 N CB -1.437 36.690 38.487 -0.599 0.000 1.090 160 N HN 0.457 nan 8.380 nan 0.000 0.558 161 F N 1.885 121.796 119.950 -0.065 0.000 2.410 161 F HA 0.256 4.800 4.527 0.027 0.000 0.348 161 F C 1.468 177.271 175.800 0.005 0.000 1.106 161 F CA -1.172 56.794 58.000 -0.057 0.000 1.163 161 F CB 0.610 39.570 39.000 -0.067 0.000 1.129 161 F HN 0.087 nan 8.300 nan 0.000 0.516 162 N N 1.853 120.593 118.700 0.068 0.000 2.364 162 N HA 0.008 4.767 4.740 0.030 0.000 0.264 162 N C 1.132 176.672 175.510 0.050 0.000 1.263 162 N CA -0.086 53.013 53.050 0.082 0.000 0.959 162 N CB -0.062 38.429 38.487 0.007 0.000 1.204 162 N HN 0.662 nan 8.380 nan 0.000 0.550 163 H N -0.589 118.391 119.070 -0.151 0.000 2.462 163 H HA 0.060 4.636 4.556 0.033 0.000 0.292 163 H C 1.335 176.466 175.328 -0.328 0.000 1.049 163 H CA 0.899 56.787 56.048 -0.266 0.000 1.334 163 H CB -0.234 29.228 29.762 -0.500 0.000 1.404 163 H HN 0.474 nan 8.280 nan 0.000 0.544 164 L N 0.524 121.205 121.223 -0.904 0.000 2.141 164 L HA -0.158 4.200 4.340 0.030 0.000 0.209 164 L C 2.689 179.382 176.870 -0.296 0.000 1.094 164 L CA 1.249 55.697 54.840 -0.652 0.000 0.763 164 L CB -0.303 41.443 42.059 -0.522 0.000 0.908 164 L HN 0.315 nan 8.230 nan 0.000 0.437 165 Q N -0.800 118.879 119.800 -0.200 0.000 2.137 165 Q HA -0.117 4.241 4.340 0.030 0.000 0.198 165 Q C 2.348 178.409 176.000 0.102 0.000 0.960 165 Q CA 1.001 56.752 55.803 -0.086 0.000 0.847 165 Q CB -0.027 28.574 28.738 -0.228 0.000 0.915 165 Q HN 0.323 nan 8.270 nan 0.000 0.448 166 V N 1.437 121.433 119.914 0.136 0.000 2.287 166 V HA -0.293 3.845 4.120 0.030 0.000 0.248 166 V C 2.195 178.338 176.094 0.082 0.000 1.053 166 V CA 2.183 64.570 62.300 0.146 0.000 1.027 166 V CB -0.596 31.381 31.823 0.257 0.000 0.646 166 V HN 0.429 nan 8.190 nan 0.000 0.447 167 E N -0.379 119.854 120.200 0.056 0.000 2.153 167 E HA -0.238 4.130 4.350 0.030 0.000 0.194 167 E C 2.258 178.850 176.600 -0.014 0.000 0.988 167 E CA 1.420 57.852 56.400 0.053 0.000 0.811 167 E CB -0.117 29.550 29.700 -0.055 0.000 0.746 167 E HN 0.563 nan 8.360 nan 0.000 0.466 168 M N 0.282 119.854 119.600 -0.046 0.000 2.117 168 M HA -0.174 4.325 4.480 0.030 0.000 0.262 168 M C 2.194 178.462 176.300 -0.055 0.000 1.065 168 M CA 0.986 56.260 55.300 -0.044 0.000 1.114 168 M CB -0.146 32.428 32.600 -0.044 0.000 1.361 168 M HN 0.221 nan 8.290 nan 0.000 0.408 169 I N 0.548 121.062 120.570 -0.093 0.000 2.179 169 I HA -0.271 3.918 4.170 0.030 0.000 0.242 169 I C 2.321 178.312 176.117 -0.210 0.000 1.088 169 I CA 1.678 62.828 61.300 -0.250 0.000 1.357 169 I CB -1.243 36.446 38.000 -0.519 0.000 1.051 169 I HN 0.361 nan 8.210 nan 0.000 0.409 170 L N 0.566 121.709 121.223 -0.134 0.000 2.191 170 L HA -0.193 4.165 4.340 0.030 0.000 0.212 170 L C 1.299 178.145 176.870 -0.040 0.000 1.103 170 L CA 1.086 55.879 54.840 -0.079 0.000 0.769 170 L CB -0.532 41.514 42.059 -0.022 0.000 0.908 170 L HN 0.320 nan 8.230 nan 0.000 0.438 171 N N -0.251 118.431 118.700 -0.031 0.000 2.235 171 N HA 0.021 4.779 4.740 0.030 0.000 0.209 171 N C 0.278 175.781 175.510 -0.012 0.000 1.122 171 N CA 0.120 53.162 53.050 -0.013 0.000 0.845 171 N CB 0.194 38.677 38.487 -0.007 0.000 1.004 171 N HN 0.208 nan 8.380 nan 0.000 0.499 172 K N 2.335 122.723 120.400 -0.019 0.000 2.447 172 K HA 0.082 4.420 4.320 0.030 0.000 0.281 172 K C -2.398 174.213 176.600 0.019 0.000 1.031 172 K CA -1.107 55.185 56.287 0.008 0.000 1.019 172 K CB 0.452 32.971 32.500 0.032 0.000 0.918 172 K HN -0.116 nan 8.250 nan 0.000 0.476 173 P HA 0.011 nan 4.420 nan 0.000 0.264 173 P C 0.158 177.472 177.300 0.023 0.000 1.193 173 P CA 0.665 63.775 63.100 0.016 0.000 0.763 173 P CB 0.710 32.419 31.700 0.015 0.000 0.810 174 G N 1.998 110.805 108.800 0.012 0.000 2.155 174 G HA2 -0.286 3.692 3.960 0.030 0.000 0.257 174 G HA3 -0.286 3.692 3.960 0.030 0.000 0.257 174 G C 0.022 174.928 174.900 0.010 0.000 0.983 174 G CA -0.212 44.891 45.100 0.005 0.000 0.676 174 G HN 0.614 nan 8.290 nan 0.000 0.528 175 L N 0.229 121.471 121.223 0.031 0.000 2.640 175 L HA 0.374 4.732 4.340 0.030 0.000 0.280 175 L C 1.457 178.326 176.870 -0.000 0.000 1.229 175 L CA 1.892 56.772 54.840 0.067 0.000 0.919 175 L CB 0.574 42.665 42.059 0.054 0.000 1.168 175 L HN 0.298 nan 8.230 nan 0.000 0.496 176 K N 3.427 123.803 120.400 -0.041 0.000 2.306 176 K HA 0.118 4.457 4.320 0.030 0.000 0.200 176 K C -0.656 175.657 176.600 -0.479 0.000 1.083 176 K CA 0.149 56.232 56.287 -0.339 0.000 0.959 176 K CB 0.323 32.520 32.500 -0.504 0.000 0.994 176 K HN 0.570 nan 8.250 nan 0.000 0.492 177 Y N 1.780 122.188 120.300 0.180 0.000 2.361 177 Y HA 0.348 4.915 4.550 0.029 0.000 0.337 177 Y C -0.625 175.490 175.900 0.358 0.000 0.965 177 Y CA -1.183 57.033 58.100 0.194 0.000 1.091 177 Y CB 1.521 40.050 38.460 0.116 0.000 1.182 177 Y HN -0.221 nan 8.280 nan 0.000 0.450 178 K N 4.392 124.995 120.400 0.339 0.000 2.319 178 K HA 0.179 4.517 4.320 0.030 0.000 0.265 178 K C -2.456 174.310 176.600 0.276 0.000 1.000 178 K CA -1.555 54.851 56.287 0.199 0.000 0.943 178 K CB 0.054 32.602 32.500 0.080 0.000 0.950 178 K HN 0.312 nan 8.250 nan 0.000 0.485 179 P HA -0.071 nan 4.420 nan 0.000 0.265 179 P C -0.453 176.890 177.300 0.072 0.000 1.193 179 P CA 0.264 63.398 63.100 0.057 0.000 0.765 179 P CB 0.886 32.396 31.700 -0.317 0.000 0.823 180 A N 3.185 126.075 122.820 0.117 0.000 2.030 180 A HA 0.206 4.544 4.320 0.030 0.000 0.215 180 A C 0.693 178.293 177.584 0.026 0.000 1.164 180 A CA 1.082 53.159 52.037 0.067 0.000 0.697 180 A CB 0.093 19.146 19.000 0.089 0.000 0.827 180 A HN 0.425 nan 8.150 nan 0.000 0.457 181 V N -0.017 119.908 119.914 0.018 0.000 2.971 181 V HA 0.300 4.439 4.120 0.030 0.000 0.309 181 V C -0.993 175.074 176.094 -0.045 0.000 1.130 181 V CA -0.942 61.356 62.300 -0.003 0.000 0.964 181 V CB 2.003 33.844 31.823 0.030 0.000 1.029 181 V HN 0.490 nan 8.190 nan 0.000 0.427 182 N N 2.571 121.246 118.700 -0.041 0.000 2.443 182 N HA 0.368 5.126 4.740 0.030 0.000 0.269 182 N C -0.874 174.633 175.510 -0.005 0.000 0.985 182 N CA -0.431 52.590 53.050 -0.048 0.000 0.921 182 N CB 1.514 39.985 38.487 -0.027 0.000 1.195 182 N HN 0.800 nan 8.380 nan 0.000 0.492 183 Q N 5.720 125.528 119.800 0.013 0.000 2.331 183 Q HA 0.422 4.780 4.340 0.030 0.000 0.257 183 Q C -0.836 175.222 176.000 0.096 0.000 0.957 183 Q CA -0.542 55.307 55.803 0.078 0.000 0.923 183 Q CB 0.707 29.517 28.738 0.119 0.000 1.212 183 Q HN 0.670 nan 8.270 nan 0.000 0.443 184 I N -0.331 120.216 120.570 -0.039 0.000 2.969 184 I HA 0.537 4.725 4.170 0.030 0.000 0.307 184 I C -0.671 174.947 176.117 -0.832 0.000 1.149 184 I CA -1.250 59.876 61.300 -0.291 0.000 1.008 184 I CB 2.081 39.996 38.000 -0.142 0.000 1.232 184 I HN 0.529 nan 8.210 nan 0.000 0.435 185 E N 2.441 121.860 120.200 -1.302 0.000 2.415 185 E HA 0.250 4.619 4.350 0.030 0.000 0.263 185 E C -1.456 174.844 176.600 -0.501 0.000 0.995 185 E CA -0.049 55.710 56.400 -1.068 0.000 0.915 185 E CB 0.896 30.224 29.700 -0.619 0.000 0.951 185 E HN 0.720 nan 8.360 nan 0.000 0.449 186 C N 7.032 126.139 119.300 -0.321 0.000 2.871 186 C HA 0.528 5.006 4.460 0.030 0.000 0.378 186 C C -1.476 173.442 174.990 -0.120 0.000 1.052 186 C CA -0.327 58.515 59.018 -0.294 0.000 1.250 186 C CB 0.509 28.126 27.740 -0.205 0.000 1.689 186 C HN 0.997 nan 8.230 nan 0.000 0.506 187 H N 2.317 121.449 119.070 0.103 0.000 2.917 187 H HA 0.334 4.908 4.556 0.030 0.000 0.299 187 H C -2.884 172.603 175.328 0.266 0.000 1.418 187 H CA -1.061 55.103 56.048 0.193 0.000 1.138 187 H CB 0.518 30.364 29.762 0.140 0.000 1.830 187 H HN 0.117 nan 8.280 nan 0.000 0.514 188 P HA -0.110 nan 4.420 nan 0.000 0.223 188 P C 0.473 178.019 177.300 0.411 0.000 1.144 188 P CA 1.421 64.675 63.100 0.256 0.000 0.783 188 P CB -0.093 31.592 31.700 -0.025 0.000 0.771 189 Y N -2.151 118.511 120.300 0.605 0.000 2.462 189 Y HA 0.361 4.929 4.550 0.030 0.000 0.261 189 Y C 0.968 177.109 175.900 0.401 0.000 1.146 189 Y CA -0.641 57.768 58.100 0.516 0.000 1.283 189 Y CB -0.120 38.701 38.460 0.603 0.000 1.090 189 Y HN -0.140 nan 8.280 nan 0.000 0.526 190 L N 0.510 121.873 121.223 0.234 0.000 2.489 190 L HA 0.292 4.650 4.340 0.030 0.000 0.257 190 L C 0.894 177.680 176.870 -0.139 0.000 1.215 190 L CA 0.074 54.874 54.840 -0.066 0.000 0.915 190 L CB 0.338 42.208 42.059 -0.315 0.000 1.146 190 L HN 0.077 nan 8.230 nan 0.000 0.494 191 T N -2.007 112.552 114.554 0.008 0.000 3.043 191 T HA 0.021 4.389 4.350 0.030 0.000 0.263 191 T C 0.710 175.371 174.700 -0.066 0.000 1.094 191 T CA 0.542 62.649 62.100 0.013 0.000 1.127 191 T CB -0.093 68.834 68.868 0.097 0.000 0.905 191 T HN 0.539 nan 8.240 nan 0.000 0.490 192 Q N -0.111 119.645 119.800 -0.074 0.000 2.494 192 Q HA -0.221 4.138 4.340 0.030 0.000 0.272 192 Q C 0.641 176.573 176.000 -0.113 0.000 1.145 192 Q CA 1.009 56.757 55.803 -0.092 0.000 0.943 192 Q CB -1.913 26.760 28.738 -0.109 0.000 1.338 192 Q HN 0.689 nan 8.270 nan 0.000 0.492 193 E N 0.644 120.772 120.200 -0.120 0.000 2.118 193 E HA -0.160 4.209 4.350 0.030 0.000 0.195 193 E C 1.744 178.217 176.600 -0.212 0.000 0.992 193 E CA 1.686 58.002 56.400 -0.140 0.000 0.804 193 E CB 0.087 29.714 29.700 -0.121 0.000 0.741 193 E HN 0.420 nan 8.360 nan 0.000 0.458 194 K N -0.156 120.027 120.400 -0.363 0.000 2.062 194 K HA -0.094 4.244 4.320 0.030 0.000 0.205 194 K C 2.068 178.398 176.600 -0.450 0.000 1.051 194 K CA 0.827 56.707 56.287 -0.678 0.000 0.941 194 K CB -0.122 31.465 32.500 -1.522 0.000 0.719 194 K HN 0.057 nan 8.250 nan 0.000 0.440 195 L N 1.458 122.566 121.223 -0.191 0.000 2.109 195 L HA -0.046 4.313 4.340 0.030 0.000 0.207 195 L C 1.835 178.781 176.870 0.126 0.000 1.086 195 L CA 1.386 56.339 54.840 0.189 0.000 0.760 195 L CB -0.146 42.071 42.059 0.264 0.000 0.910 195 L HN 0.123 nan 8.230 nan 0.000 0.437 196 I N -0.645 119.927 120.570 0.004 0.000 2.226 196 I HA -0.289 3.899 4.170 0.030 0.000 0.245 196 I C 2.521 178.630 176.117 -0.014 0.000 1.100 196 I CA 1.339 62.629 61.300 -0.017 0.000 1.374 196 I CB -0.301 37.654 38.000 -0.075 0.000 1.057 196 I HN 0.395 nan 8.210 nan 0.000 0.413 197 Q N 0.833 120.614 119.800 -0.032 0.000 2.061 197 Q HA -0.297 4.061 4.340 0.030 0.000 0.204 197 Q C 2.137 178.149 176.000 0.021 0.000 0.984 197 Q CA 2.093 57.880 55.803 -0.027 0.000 0.846 197 Q CB -0.762 27.945 28.738 -0.053 0.000 0.902 197 Q HN 0.564 nan 8.270 nan 0.000 0.421 198 Y N -0.221 120.074 120.300 -0.007 0.000 2.114 198 Y HA -0.259 4.308 4.550 0.029 0.000 0.284 198 Y C 2.283 178.211 175.900 0.047 0.000 1.143 198 Y CA 1.879 60.015 58.100 0.061 0.000 1.135 198 Y CB -0.759 37.809 38.460 0.180 0.000 0.980 198 Y HN 0.306 nan 8.280 nan 0.000 0.499 199 C N 0.574 119.886 119.300 0.020 0.000 2.432 199 C HA -0.203 4.275 4.460 0.030 0.000 0.277 199 C C 2.614 177.517 174.990 -0.146 0.000 1.249 199 C CA 1.450 60.413 59.018 -0.092 0.000 1.725 199 C CB -1.208 26.544 27.740 0.021 0.000 2.028 199 C HN 0.633 nan 8.230 nan 0.000 0.477 200 Q N 1.037 120.780 119.800 -0.095 0.000 2.170 200 Q HA -0.156 4.203 4.340 0.030 0.000 0.203 200 Q C 2.334 178.264 176.000 -0.116 0.000 0.976 200 Q CA 1.881 57.628 55.803 -0.094 0.000 0.858 200 Q CB -0.308 28.386 28.738 -0.074 0.000 0.907 200 Q HN 0.859 nan 8.270 nan 0.000 0.433 201 S N 0.287 115.901 115.700 -0.143 0.000 2.474 201 S HA -0.037 4.451 4.470 0.030 0.000 0.235 201 S C 1.475 175.974 174.600 -0.168 0.000 0.997 201 S CA 0.636 58.756 58.200 -0.135 0.000 0.949 201 S CB 0.126 63.257 63.200 -0.115 0.000 0.766 201 S HN 0.101 nan 8.310 nan 0.000 0.517 202 K N 0.810 121.062 120.400 -0.246 0.000 2.387 202 K HA 0.304 4.643 4.320 0.030 0.000 0.198 202 K C 1.250 177.769 176.600 -0.136 0.000 1.022 202 K CA 0.487 56.642 56.287 -0.220 0.000 1.128 202 K CB -0.173 32.128 32.500 -0.331 0.000 0.853 202 K HN 0.553 nan 8.250 nan 0.000 0.523 203 G N 1.934 110.668 108.800 -0.110 0.000 2.153 203 G HA2 -0.265 3.713 3.960 0.030 0.000 0.252 203 G HA3 -0.265 3.713 3.960 0.030 0.000 0.252 203 G C 0.111 174.973 174.900 -0.063 0.000 0.994 203 G CA -0.019 45.037 45.100 -0.072 0.000 0.698 203 G HN 0.325 nan 8.290 nan 0.000 0.521 204 I N 0.973 121.494 120.570 -0.082 0.000 2.325 204 I HA 0.329 4.518 4.170 0.030 0.000 0.291 204 I C 0.865 176.950 176.117 -0.053 0.000 1.019 204 I CA -0.898 60.364 61.300 -0.064 0.000 1.302 204 I CB 1.494 39.447 38.000 -0.079 0.000 1.401 204 I HN -0.126 nan 8.210 nan 0.000 0.485 205 V N 7.654 127.544 119.914 -0.040 0.000 2.583 205 V HA 0.166 4.304 4.120 0.030 0.000 0.287 205 V C 0.278 176.351 176.094 -0.034 0.000 1.051 205 V CA -0.420 61.855 62.300 -0.042 0.000 1.010 205 V CB 1.648 33.444 31.823 -0.044 0.000 0.988 205 V HN 0.374 nan 8.190 nan 0.000 0.478 206 V N 4.126 124.017 119.914 -0.038 0.000 2.427 206 V HA 0.398 4.537 4.120 0.030 0.000 0.286 206 V C 0.296 176.377 176.094 -0.021 0.000 1.034 206 V CA -0.338 61.944 62.300 -0.030 0.000 0.893 206 V CB 1.961 33.757 31.823 -0.044 0.000 0.982 206 V HN 0.968 nan 8.190 nan 0.000 0.452 207 T N 4.209 118.768 114.554 0.009 0.000 2.794 207 T HA 0.614 4.982 4.350 0.030 0.000 0.280 207 T C 0.085 174.806 174.700 0.034 0.000 0.987 207 T CA -0.248 61.880 62.100 0.047 0.000 0.993 207 T CB 1.456 70.393 68.868 0.115 0.000 0.939 207 T HN 0.876 nan 8.240 nan 0.000 0.449 208 A N 3.814 126.649 122.820 0.024 0.000 2.269 208 A HA 0.618 4.956 4.320 0.030 0.000 0.302 208 A C -0.351 177.308 177.584 0.124 0.000 1.266 208 A CA -0.669 51.369 52.037 0.002 0.000 0.894 208 A CB -0.267 18.713 19.000 -0.033 0.000 1.147 208 A HN 0.809 nan 8.150 nan 0.000 0.537 209 Y N 1.117 121.471 120.300 0.090 0.000 2.458 209 Y HA 0.577 5.144 4.550 0.029 0.000 0.322 209 Y C 0.592 176.609 175.900 0.196 0.000 1.259 209 Y CA -1.521 56.665 58.100 0.143 0.000 1.302 209 Y CB 0.183 38.733 38.460 0.150 0.000 1.314 209 Y HN 0.737 nan 8.280 nan 0.000 0.509 210 S N 1.488 117.534 115.700 0.577 0.000 3.477 210 S HA -0.126 4.362 4.470 0.030 0.000 0.371 210 S C -1.810 172.992 174.600 0.337 0.000 0.965 210 S CA 0.682 59.147 58.200 0.441 0.000 1.239 210 S CB -1.286 62.236 63.200 0.536 0.000 0.918 210 S HN 0.834 nan 8.310 nan 0.000 0.498 211 P HA 0.024 nan 4.420 nan 0.000 0.233 211 P C 0.850 178.253 177.300 0.173 0.000 1.167 211 P CA 0.644 63.880 63.100 0.227 0.000 0.770 211 P CB 0.032 31.831 31.700 0.165 0.000 0.837 212 L N -1.737 119.562 121.223 0.126 0.000 2.640 212 L HA 0.379 4.737 4.340 0.030 0.000 0.230 212 L C 1.465 178.352 176.870 0.029 0.000 1.123 212 L CA 0.502 55.381 54.840 0.064 0.000 0.900 212 L CB -0.700 41.392 42.059 0.055 0.000 1.146 212 L HN 0.052 nan 8.230 nan 0.000 0.484 213 G N -0.202 108.609 108.800 0.018 0.000 2.143 213 G HA2 -0.336 3.642 3.960 0.030 0.000 0.249 213 G HA3 -0.336 3.642 3.960 0.030 0.000 0.249 213 G C 0.544 175.506 174.900 0.104 0.000 0.981 213 G CA 0.318 45.421 45.100 0.005 0.000 0.665 213 G HN 0.293 nan 8.290 nan 0.000 0.528 214 S N -0.301 115.450 115.700 0.086 0.000 3.628 214 S HA -0.153 4.335 4.470 0.030 0.000 0.373 214 S C 0.091 174.660 174.600 -0.052 0.000 0.968 214 S CA 1.183 59.395 58.200 0.020 0.000 1.215 214 S CB -0.415 62.845 63.200 0.099 0.000 0.912 214 S HN 0.681 nan 8.310 nan 0.000 0.495 215 P HA -0.104 nan 4.420 nan 0.000 0.221 215 P C 0.831 178.054 177.300 -0.128 0.000 1.145 215 P CA 1.570 64.644 63.100 -0.044 0.000 0.795 215 P CB -0.185 31.499 31.700 -0.026 0.000 0.775 216 D N -0.322 119.956 120.400 -0.204 0.000 2.328 216 D HA -0.048 4.610 4.640 0.030 0.000 0.221 216 D C 0.686 176.724 176.300 -0.438 0.000 1.072 216 D CA -0.270 53.563 54.000 -0.279 0.000 0.850 216 D CB -0.711 39.921 40.800 -0.280 0.000 0.922 216 D HN 0.262 nan 8.370 nan 0.000 0.516 217 R N 0.983 121.170 120.500 -0.522 0.000 2.585 217 R HA 0.106 4.464 4.340 0.030 0.000 0.275 217 R C -1.690 174.149 176.300 -0.768 0.000 1.018 217 R CA -0.794 54.793 56.100 -0.855 0.000 1.072 217 R CB -0.274 29.396 30.300 -1.050 0.000 0.953 217 R HN -0.126 nan 8.270 nan 0.000 0.419 218 P HA -0.100 nan 4.420 nan 0.000 0.230 218 P C 0.109 177.381 177.300 -0.047 0.000 1.158 218 P CA 0.923 63.879 63.100 -0.241 0.000 0.769 218 P CB -0.095 31.592 31.700 -0.021 0.000 0.807 219 W N -1.176 120.172 121.300 0.080 0.000 3.239 219 W HA 0.678 5.357 4.660 0.032 0.000 0.368 219 W C 0.167 176.746 176.519 0.102 0.000 1.154 219 W CA -0.809 56.587 57.345 0.085 0.000 1.860 219 W CB -1.129 28.389 29.460 0.097 0.000 1.094 219 W HN -0.155 nan 8.180 nan 0.000 0.643 220 A N 2.460 125.253 122.820 -0.044 0.000 2.531 220 A HA 0.295 4.633 4.320 0.030 0.000 0.236 220 A C 0.358 178.014 177.584 0.121 0.000 1.062 220 A CA 0.129 52.203 52.037 0.062 0.000 0.760 220 A CB 0.229 19.214 19.000 -0.026 0.000 0.995 220 A HN 0.383 nan 8.150 nan 0.000 0.501 221 K N 3.201 123.693 120.400 0.153 0.000 2.259 221 K HA 0.383 4.721 4.320 0.030 0.000 0.252 221 K C -2.111 174.535 176.600 0.077 0.000 0.936 221 K CA -1.908 54.448 56.287 0.114 0.000 0.810 221 K CB 1.822 34.401 32.500 0.132 0.000 1.143 221 K HN 0.375 nan 8.250 nan 0.000 0.427 222 P HA -0.258 nan 4.420 nan 0.000 0.217 222 P C 0.746 178.054 177.300 0.013 0.000 1.148 222 P CA 1.489 64.603 63.100 0.024 0.000 0.828 222 P CB 0.257 31.966 31.700 0.016 0.000 0.783 223 E N -0.477 119.734 120.200 0.018 0.000 2.481 223 E HA -0.039 4.329 4.350 0.030 0.000 0.195 223 E C 0.037 176.619 176.600 -0.030 0.000 1.047 223 E CA 0.285 56.682 56.400 -0.006 0.000 0.867 223 E CB -0.712 28.989 29.700 0.002 0.000 0.858 223 E HN 0.200 nan 8.360 nan 0.000 0.513 224 D N 3.564 123.964 120.400 -0.000 0.000 2.378 224 D HA 0.138 4.797 4.640 0.030 0.000 0.238 224 D C -1.936 174.233 176.300 -0.218 0.000 1.180 224 D CA -1.221 52.747 54.000 -0.053 0.000 0.895 224 D CB 0.287 41.172 40.800 0.141 0.000 1.192 224 D HN 0.083 nan 8.370 nan 0.000 0.438 225 P HA 0.068 nan 4.420 nan 0.000 0.269 225 P C -0.701 176.434 177.300 -0.274 0.000 1.215 225 P CA -0.290 62.497 63.100 -0.522 0.000 0.780 225 P CB 0.602 31.703 31.700 -0.998 0.000 0.898 226 S N 1.652 117.322 115.700 -0.050 0.000 2.774 226 S HA 0.275 4.763 4.470 0.030 0.000 0.297 226 S C 1.089 175.743 174.600 0.090 0.000 1.143 226 S CA -0.739 57.485 58.200 0.039 0.000 1.090 226 S CB -0.103 63.098 63.200 0.001 0.000 1.019 226 S HN 0.289 nan 8.310 nan 0.000 0.482 227 L N 4.364 125.609 121.223 0.037 0.000 2.012 227 L HA -0.128 4.230 4.340 0.030 0.000 0.210 227 L C 2.126 178.961 176.870 -0.059 0.000 1.073 227 L CA 1.564 56.317 54.840 -0.145 0.000 0.748 227 L CB -0.415 41.491 42.059 -0.256 0.000 0.891 227 L HN 0.666 nan 8.230 nan 0.000 0.431 228 L N -0.781 120.427 121.223 -0.025 0.000 2.275 228 L HA -0.173 4.185 4.340 0.030 0.000 0.215 228 L C 1.882 178.744 176.870 -0.014 0.000 1.119 228 L CA 1.058 55.889 54.840 -0.015 0.000 0.790 228 L CB -0.249 41.807 42.059 -0.005 0.000 0.919 228 L HN 0.302 nan 8.230 nan 0.000 0.443 229 E N -1.426 118.768 120.200 -0.011 0.000 2.498 229 E HA -0.012 4.356 4.350 0.030 0.000 0.203 229 E C 0.112 176.700 176.600 -0.021 0.000 1.013 229 E CA -0.289 56.101 56.400 -0.016 0.000 0.927 229 E CB 0.361 30.051 29.700 -0.017 0.000 1.012 229 E HN 0.198 nan 8.360 nan 0.000 0.482 230 D N 2.152 122.542 120.400 -0.017 0.000 2.412 230 D HA -0.028 4.631 4.640 0.030 0.000 0.257 230 D C -1.388 174.881 176.300 -0.051 0.000 1.217 230 D CA -1.658 52.321 54.000 -0.034 0.000 0.897 230 D CB 1.210 41.994 40.800 -0.026 0.000 1.132 230 D HN -0.015 nan 8.370 nan 0.000 0.493 231 P HA -0.118 nan 4.420 nan 0.000 0.222 231 P C 1.041 178.318 177.300 -0.039 0.000 1.147 231 P CA 0.841 63.914 63.100 -0.044 0.000 0.790 231 P CB 0.380 32.053 31.700 -0.045 0.000 0.780 232 R N -0.442 120.011 120.500 -0.077 0.000 2.090 232 R HA 0.055 4.413 4.340 0.030 0.000 0.228 232 R C 2.541 178.874 176.300 0.056 0.000 1.110 232 R CA 1.017 57.098 56.100 -0.032 0.000 0.973 232 R CB -0.633 29.559 30.300 -0.179 0.000 0.869 232 R HN 0.251 nan 8.270 nan 0.000 0.440 233 I N 0.905 121.492 120.570 0.028 0.000 2.406 233 I HA -0.186 4.002 4.170 0.030 0.000 0.249 233 I C 1.931 178.069 176.117 0.036 0.000 1.122 233 I CA 1.116 62.454 61.300 0.063 0.000 1.431 233 I CB -0.228 37.787 38.000 0.026 0.000 1.087 233 I HN 0.081 nan 8.210 nan 0.000 0.424 234 K N 1.284 121.691 120.400 0.011 0.000 2.152 234 K HA -0.162 4.176 4.320 0.030 0.000 0.206 234 K C 2.231 178.839 176.600 0.014 0.000 1.048 234 K CA 1.574 57.865 56.287 0.006 0.000 0.933 234 K CB -0.229 32.267 32.500 -0.007 0.000 0.721 234 K HN 0.328 nan 8.250 nan 0.000 0.447 235 A N 1.220 124.053 122.820 0.021 0.000 1.929 235 A HA -0.079 4.259 4.320 0.030 0.000 0.216 235 A C 2.073 179.678 177.584 0.035 0.000 1.176 235 A CA 0.966 53.015 52.037 0.020 0.000 0.628 235 A CB -0.387 18.625 19.000 0.020 0.000 0.816 235 A HN 0.142 nan 8.150 nan 0.000 0.444 236 I N -0.170 120.441 120.570 0.069 0.000 2.179 236 I HA -0.273 3.915 4.170 0.030 0.000 0.242 236 I C 2.997 179.214 176.117 0.167 0.000 1.088 236 I CA 0.996 62.371 61.300 0.124 0.000 1.357 236 I CB -0.343 37.740 38.000 0.138 0.000 1.051 236 I HN 0.350 nan 8.210 nan 0.000 0.409 237 A N 0.874 123.754 122.820 0.101 0.000 1.892 237 A HA -0.274 4.065 4.320 0.030 0.000 0.218 237 A C 2.545 180.144 177.584 0.025 0.000 1.188 237 A CA 2.248 54.320 52.037 0.058 0.000 0.631 237 A CB -1.036 17.973 19.000 0.015 0.000 0.822 237 A HN 0.454 nan 8.150 nan 0.000 0.447 238 A N -0.341 122.483 122.820 0.007 0.000 1.940 238 A HA -0.206 4.132 4.320 0.030 0.000 0.219 238 A C 2.132 179.692 177.584 -0.040 0.000 1.176 238 A CA 2.157 54.182 52.037 -0.019 0.000 0.631 238 A CB -0.480 18.509 19.000 -0.018 0.000 0.814 238 A HN 0.615 nan 8.150 nan 0.000 0.446 239 K N -1.348 119.018 120.400 -0.056 0.000 2.147 239 K HA -0.176 4.162 4.320 0.030 0.000 0.205 239 K C 1.349 177.805 176.600 -0.240 0.000 1.049 239 K CA 1.490 57.683 56.287 -0.157 0.000 0.936 239 K CB -0.208 32.164 32.500 -0.213 0.000 0.722 239 K HN 0.654 nan 8.250 nan 0.000 0.446 240 H N -0.376 118.669 119.070 -0.042 0.000 2.551 240 H HA 0.047 4.622 4.556 0.031 0.000 0.271 240 H C 0.122 175.352 175.328 -0.162 0.000 0.984 240 H CA 0.278 56.280 56.048 -0.076 0.000 1.164 240 H CB 0.302 30.018 29.762 -0.076 0.000 1.437 240 H HN 0.289 nan 8.280 nan 0.000 0.550 241 N N 1.434 120.105 118.700 -0.048 0.000 2.740 241 N HA -0.168 4.590 4.740 0.030 0.000 0.248 241 N C -0.838 174.586 175.510 -0.144 0.000 1.062 241 N CA 0.478 53.481 53.050 -0.078 0.000 0.704 241 N CB -0.488 37.963 38.487 -0.060 0.000 0.968 241 N HN 0.195 nan 8.380 nan 0.000 0.547 242 K N -0.744 119.546 120.400 -0.183 0.000 2.378 242 K HA 0.548 4.887 4.320 0.030 0.000 0.244 242 K C 0.506 177.024 176.600 -0.137 0.000 1.039 242 K CA -0.244 55.881 56.287 -0.270 0.000 0.863 242 K CB 0.855 32.989 32.500 -0.610 0.000 1.326 242 K HN 0.283 nan 8.250 nan 0.000 0.460 243 T N -2.844 111.649 114.554 -0.102 0.000 2.847 243 T HA 0.050 4.419 4.350 0.030 0.000 0.279 243 T C 1.383 176.069 174.700 -0.023 0.000 0.984 243 T CA -0.072 62.001 62.100 -0.044 0.000 0.988 243 T CB 1.000 69.856 68.868 -0.019 0.000 1.040 243 T HN 0.543 nan 8.240 nan 0.000 0.528 244 T N -0.041 114.509 114.554 -0.006 0.000 2.788 244 T HA -0.074 4.294 4.350 0.030 0.000 0.268 244 T C 2.206 176.919 174.700 0.022 0.000 1.044 244 T CA 1.667 63.772 62.100 0.008 0.000 1.139 244 T CB -1.126 67.743 68.868 0.000 0.000 0.867 244 T HN 0.782 nan 8.240 nan 0.000 0.454 245 A N 0.548 123.382 122.820 0.023 0.000 1.933 245 A HA -0.109 4.229 4.320 0.030 0.000 0.218 245 A C 2.295 179.915 177.584 0.060 0.000 1.175 245 A CA 1.858 53.919 52.037 0.041 0.000 0.628 245 A CB -0.744 18.280 19.000 0.041 0.000 0.814 245 A HN 0.678 nan 8.150 nan 0.000 0.444 246 Q N -0.733 119.098 119.800 0.053 0.000 2.119 246 Q HA -0.084 4.274 4.340 0.030 0.000 0.201 246 Q C 2.103 178.219 176.000 0.193 0.000 0.972 246 Q CA 1.479 57.339 55.803 0.094 0.000 0.847 246 Q CB -0.215 28.538 28.738 0.024 0.000 0.903 246 Q HN 0.491 nan 8.270 nan 0.000 0.433 247 V N 0.845 120.853 119.914 0.157 0.000 2.343 247 V HA -0.257 3.881 4.120 0.030 0.000 0.247 247 V C 2.083 178.256 176.094 0.131 0.000 1.051 247 V CA 1.482 63.895 62.300 0.189 0.000 1.036 247 V CB -0.400 31.487 31.823 0.107 0.000 0.654 247 V HN 0.377 nan 8.190 nan 0.000 0.451 248 L N -0.839 120.442 121.223 0.096 0.000 2.191 248 L HA -0.152 4.206 4.340 0.030 0.000 0.212 248 L C 2.213 179.174 176.870 0.152 0.000 1.103 248 L CA 1.431 56.345 54.840 0.123 0.000 0.769 248 L CB -0.386 41.722 42.059 0.081 0.000 0.908 248 L HN 0.303 nan 8.230 nan 0.000 0.438 249 I N -0.920 119.708 120.570 0.096 0.000 2.406 249 I HA -0.185 4.003 4.170 0.030 0.000 0.249 249 I C 2.674 178.771 176.117 -0.034 0.000 1.122 249 I CA 0.527 61.848 61.300 0.035 0.000 1.431 249 I CB -0.100 37.906 38.000 0.011 0.000 1.087 249 I HN 0.130 nan 8.210 nan 0.000 0.424 250 R N 1.035 121.514 120.500 -0.034 0.000 2.115 250 R HA -0.180 4.178 4.340 0.030 0.000 0.230 250 R C 2.123 178.367 176.300 -0.092 0.000 1.111 250 R CA 1.337 57.325 56.100 -0.188 0.000 0.976 250 R CB -0.788 29.295 30.300 -0.362 0.000 0.870 250 R HN 0.257 nan 8.270 nan 0.000 0.445 251 F N 2.524 122.393 119.950 -0.134 0.000 2.043 251 F HA -0.079 4.466 4.527 0.031 0.000 0.297 251 F C -1.010 174.726 175.800 -0.107 0.000 1.121 251 F CA 1.283 59.217 58.000 -0.111 0.000 1.199 251 F CB -1.168 37.797 39.000 -0.058 0.000 0.968 251 F HN 0.082 nan 8.300 nan 0.000 0.478 252 P HA -0.191 nan 4.420 nan 0.000 0.218 252 P C 1.976 179.123 177.300 -0.255 0.000 1.149 252 P CA 1.980 64.853 63.100 -0.378 0.000 0.817 252 P CB -0.392 31.180 31.700 -0.212 0.000 0.785 253 M N -0.532 118.946 119.600 -0.203 0.000 2.149 253 M HA -0.178 4.320 4.480 0.030 0.000 0.261 253 M C 2.156 178.341 176.300 -0.191 0.000 1.064 253 M CA 1.828 57.008 55.300 -0.200 0.000 1.102 253 M CB -0.860 31.581 32.600 -0.265 0.000 1.369 253 M HN -0.013 nan 8.290 nan 0.000 0.408 254 Q N -0.331 119.349 119.800 -0.200 0.000 2.444 254 Q HA 0.012 4.370 4.340 0.030 0.000 0.206 254 Q C 1.075 176.977 176.000 -0.162 0.000 0.948 254 Q CA 0.360 56.063 55.803 -0.166 0.000 0.946 254 Q CB 0.200 28.850 28.738 -0.146 0.000 1.027 254 Q HN 0.499 nan 8.270 nan 0.000 0.513 255 R N 0.559 120.931 120.500 -0.212 0.000 2.388 255 R HA 0.116 4.474 4.340 0.030 0.000 0.247 255 R C -0.210 175.994 176.300 -0.159 0.000 0.931 255 R CA -0.135 55.841 56.100 -0.207 0.000 1.082 255 R CB 0.332 30.449 30.300 -0.305 0.000 1.135 255 R HN 0.146 nan 8.270 nan 0.000 0.525 256 N N 0.848 119.465 118.700 -0.138 0.000 2.747 256 N HA -0.169 4.590 4.740 0.030 0.000 0.249 256 N C -0.743 174.703 175.510 -0.105 0.000 1.107 256 N CA 0.993 53.978 53.050 -0.108 0.000 0.707 256 N CB -1.403 37.030 38.487 -0.090 0.000 1.054 256 N HN 0.274 nan 8.380 nan 0.000 0.555 257 L N -0.489 120.660 121.223 -0.124 0.000 2.352 257 L HA 0.614 4.972 4.340 0.030 0.000 0.269 257 L C 0.963 177.788 176.870 -0.075 0.000 1.034 257 L CA -1.132 53.647 54.840 -0.103 0.000 0.806 257 L CB 1.244 43.226 42.059 -0.129 0.000 1.244 257 L HN -0.261 nan 8.230 nan 0.000 0.447 258 V N 1.484 121.376 119.914 -0.036 0.000 2.785 258 V HA 0.460 4.598 4.120 0.030 0.000 0.300 258 V C -0.079 176.033 176.094 0.030 0.000 1.062 258 V CA -0.448 61.860 62.300 0.013 0.000 1.029 258 V CB 2.082 33.939 31.823 0.056 0.000 1.024 258 V HN 0.483 nan 8.190 nan 0.000 0.477 259 V N 5.674 125.614 119.914 0.044 0.000 2.888 259 V HA 0.633 4.771 4.120 0.030 0.000 0.309 259 V C -0.737 175.396 176.094 0.065 0.000 1.114 259 V CA -0.586 61.743 62.300 0.049 0.000 0.940 259 V CB 2.131 33.959 31.823 0.008 0.000 1.021 259 V HN 0.803 nan 8.190 nan 0.000 0.426 260 I N 3.863 124.491 120.570 0.097 0.000 2.925 260 I HA 0.546 4.734 4.170 0.030 0.000 0.296 260 I C -2.612 173.582 176.117 0.128 0.000 1.413 260 I CA -1.773 59.576 61.300 0.082 0.000 0.932 260 I CB 1.294 39.336 38.000 0.069 0.000 1.873 260 I HN 0.376 nan 8.210 nan 0.000 0.619 261 P HA 0.013 nan 4.420 nan 0.000 0.268 261 P C -0.618 176.747 177.300 0.108 0.000 1.205 261 P CA 0.105 63.285 63.100 0.133 0.000 0.771 261 P CB 1.208 32.992 31.700 0.140 0.000 0.858 262 K N 2.043 122.486 120.400 0.072 0.000 2.130 262 K HA 0.484 4.822 4.320 0.030 0.000 0.268 262 K C -0.889 175.707 176.600 -0.006 0.000 0.983 262 K CA -0.393 55.905 56.287 0.018 0.000 0.893 262 K CB 1.004 33.497 32.500 -0.012 0.000 1.066 262 K HN 0.483 nan 8.250 nan 0.000 0.450 263 S N 1.975 117.656 115.700 -0.033 0.000 2.537 263 S HA 0.338 4.826 4.470 0.030 0.000 0.271 263 S C -0.300 174.262 174.600 -0.064 0.000 1.148 263 S CA -0.513 57.662 58.200 -0.041 0.000 0.868 263 S CB 1.171 64.366 63.200 -0.009 0.000 1.115 263 S HN 0.422 nan 8.310 nan 0.000 0.461 264 V N 0.713 120.590 119.914 -0.061 0.000 3.427 264 V HA 0.455 4.593 4.120 0.030 0.000 0.305 264 V C 0.273 176.340 176.094 -0.044 0.000 1.412 264 V CA -0.042 62.223 62.300 -0.059 0.000 1.086 264 V CB 0.040 31.827 31.823 -0.059 0.000 0.964 264 V HN 0.692 nan 8.190 nan 0.000 0.439 265 T N 3.536 118.069 114.554 -0.034 0.000 2.727 265 T HA 0.362 4.731 4.350 0.030 0.000 0.298 265 T C -1.724 172.970 174.700 -0.009 0.000 0.942 265 T CA -0.683 61.405 62.100 -0.020 0.000 0.997 265 T CB 1.597 70.457 68.868 -0.013 0.000 0.917 265 T HN 0.199 nan 8.240 nan 0.000 0.487 266 P HA -0.121 nan 4.420 nan 0.000 0.216 266 P C 1.218 178.531 177.300 0.022 0.000 1.150 266 P CA 0.999 64.099 63.100 -0.000 0.000 0.843 266 P CB 0.289 31.988 31.700 -0.003 0.000 0.787 267 E N -0.884 119.329 120.200 0.022 0.000 2.106 267 E HA -0.122 4.246 4.350 0.030 0.000 0.192 267 E C 2.054 178.686 176.600 0.053 0.000 0.984 267 E CA 1.043 57.465 56.400 0.035 0.000 0.806 267 E CB -0.464 29.250 29.700 0.023 0.000 0.750 267 E HN 0.222 nan 8.360 nan 0.000 0.458 268 R N 0.076 120.603 120.500 0.045 0.000 2.090 268 R HA 0.045 4.403 4.340 0.030 0.000 0.228 268 R C 2.327 178.693 176.300 0.109 0.000 1.110 268 R CA 0.917 57.055 56.100 0.064 0.000 0.973 268 R CB -0.341 29.984 30.300 0.041 0.000 0.869 268 R HN 0.175 nan 8.270 nan 0.000 0.440 269 I N 0.925 121.548 120.570 0.088 0.000 2.151 269 I HA -0.341 3.848 4.170 0.030 0.000 0.243 269 I C 2.593 178.887 176.117 0.295 0.000 1.080 269 I CA 1.605 62.987 61.300 0.137 0.000 1.339 269 I CB -0.432 37.561 38.000 -0.012 0.000 1.039 269 I HN 0.222 nan 8.210 nan 0.000 0.409 270 A N 0.142 123.081 122.820 0.199 0.000 1.898 270 A HA -0.245 4.094 4.320 0.030 0.000 0.216 270 A C 2.334 180.055 177.584 0.228 0.000 1.181 270 A CA 1.732 53.900 52.037 0.219 0.000 0.620 270 A CB -0.654 18.424 19.000 0.130 0.000 0.819 270 A HN 0.526 nan 8.150 nan 0.000 0.442 271 E N 0.135 120.434 120.200 0.164 0.000 2.085 271 E HA -0.266 4.103 4.350 0.030 0.000 0.194 271 E C 1.462 178.155 176.600 0.155 0.000 0.994 271 E CA 1.582 58.060 56.400 0.129 0.000 0.801 271 E CB -0.215 29.536 29.700 0.084 0.000 0.743 271 E HN 0.523 nan 8.360 nan 0.000 0.453 272 N N -0.317 118.503 118.700 0.201 0.000 2.381 272 N HA -0.123 4.635 4.740 0.030 0.000 0.182 272 N C 1.191 176.813 175.510 0.187 0.000 1.025 272 N CA 0.681 53.851 53.050 0.200 0.000 0.888 272 N CB -0.287 38.359 38.487 0.265 0.000 0.965 272 N HN 0.230 nan 8.380 nan 0.000 0.438 273 F N 1.151 121.146 119.950 0.076 0.000 2.664 273 F HA 0.173 4.718 4.527 0.030 0.000 0.296 273 F C 0.637 176.502 175.800 0.108 0.000 1.125 273 F CA 0.322 58.306 58.000 -0.027 0.000 1.444 273 F CB 0.305 39.228 39.000 -0.127 0.000 1.114 273 F HN -0.214 nan 8.300 nan 0.000 0.576 274 K N 1.177 121.674 120.400 0.162 0.000 2.751 274 K HA 0.173 4.511 4.320 0.030 0.000 0.252 274 K C 0.247 176.906 176.600 0.098 0.000 1.277 274 K CA 0.063 56.438 56.287 0.145 0.000 1.226 274 K CB 0.037 32.621 32.500 0.140 0.000 1.658 274 K HN 0.167 nan 8.250 nan 0.000 0.303 275 V N -2.685 117.207 119.914 -0.037 0.000 3.166 275 V HA 0.232 4.371 4.120 0.030 0.000 0.332 275 V C 0.332 176.217 176.094 -0.348 0.000 1.434 275 V CA -0.294 61.947 62.300 -0.099 0.000 1.121 275 V CB -0.671 30.971 31.823 -0.302 0.000 1.062 275 V HN 0.286 nan 8.190 nan 0.000 0.489 276 F N 1.921 121.823 119.950 -0.080 0.000 2.678 276 F HA 0.352 4.897 4.527 0.030 0.000 0.305 276 F C 1.396 177.173 175.800 -0.038 0.000 1.090 276 F CA 0.080 58.007 58.000 -0.122 0.000 1.272 276 F CB 0.649 39.546 39.000 -0.171 0.000 1.060 276 F HN 0.363 nan 8.300 nan 0.000 0.576 277 D N -0.034 120.486 120.400 0.199 0.000 2.462 277 D HA 0.114 4.772 4.640 0.030 0.000 0.221 277 D C -0.091 176.365 176.300 0.260 0.000 1.173 277 D CA -0.065 54.047 54.000 0.186 0.000 0.831 277 D CB -0.547 40.353 40.800 0.167 0.000 1.001 277 D HN 0.192 nan 8.370 nan 0.000 0.499 278 F N -1.030 118.904 119.950 -0.027 0.000 2.686 278 F HA 0.727 5.272 4.527 0.030 0.000 0.311 278 F C -1.640 174.109 175.800 -0.085 0.000 1.128 278 F CA -1.271 56.707 58.000 -0.037 0.000 0.946 278 F CB 1.117 40.093 39.000 -0.041 0.000 1.336 278 F HN -0.264 nan 8.300 nan 0.000 0.457 279 E N 2.445 122.524 120.200 -0.202 0.000 2.234 279 E HA 0.509 4.877 4.350 0.030 0.000 0.266 279 E C -1.284 175.149 176.600 -0.278 0.000 0.877 279 E CA -0.884 55.312 56.400 -0.340 0.000 0.758 279 E CB 2.771 32.392 29.700 -0.131 0.000 1.170 279 E HN 0.603 nan 8.360 nan 0.000 0.415 280 L N 2.263 123.256 121.223 -0.383 0.000 2.461 280 L HA 0.136 4.495 4.340 0.030 0.000 0.272 280 L C 0.874 177.729 176.870 -0.026 0.000 1.197 280 L CA -0.224 54.497 54.840 -0.200 0.000 0.836 280 L CB 0.424 42.399 42.059 -0.140 0.000 1.105 280 L HN 0.596 nan 8.230 nan 0.000 0.477 281 S N 0.445 116.197 115.700 0.087 0.000 2.589 281 S HA 0.049 4.537 4.470 0.030 0.000 0.265 281 S C 1.266 175.884 174.600 0.030 0.000 1.342 281 S CA -0.249 57.990 58.200 0.066 0.000 1.005 281 S CB 1.283 64.538 63.200 0.092 0.000 0.909 281 S HN 0.735 nan 8.310 nan 0.000 0.555 282 S N 0.755 116.464 115.700 0.016 0.000 2.387 282 S HA -0.307 4.182 4.470 0.030 0.000 0.230 282 S C 1.855 176.461 174.600 0.011 0.000 1.035 282 S CA 1.465 59.670 58.200 0.008 0.000 1.014 282 S CB -0.903 62.298 63.200 0.002 0.000 0.836 282 S HN 0.858 nan 8.310 nan 0.000 0.466 283 Q N 1.074 120.883 119.800 0.016 0.000 2.119 283 Q HA -0.170 4.188 4.340 0.030 0.000 0.201 283 Q C 1.343 177.343 176.000 -0.000 0.000 0.972 283 Q CA 1.610 57.417 55.803 0.008 0.000 0.847 283 Q CB -0.191 28.556 28.738 0.014 0.000 0.903 283 Q HN 0.517 nan 8.270 nan 0.000 0.433 284 D N -0.024 120.391 120.400 0.024 0.000 2.117 284 D HA -0.169 4.489 4.640 0.030 0.000 0.197 284 D C 1.889 178.164 176.300 -0.043 0.000 0.987 284 D CA 1.105 55.115 54.000 0.016 0.000 0.829 284 D CB -0.052 40.800 40.800 0.086 0.000 0.961 284 D HN 0.324 nan 8.370 nan 0.000 0.460 285 M N 0.400 120.006 119.600 0.011 0.000 2.117 285 M HA -0.090 4.408 4.480 0.030 0.000 0.262 285 M C 2.200 178.524 176.300 0.039 0.000 1.065 285 M CA 1.138 56.485 55.300 0.078 0.000 1.114 285 M CB -1.272 31.384 32.600 0.094 0.000 1.361 285 M HN -0.056 nan 8.290 nan 0.000 0.408 286 T N 0.508 115.056 114.554 -0.010 0.000 2.821 286 T HA -0.092 4.276 4.350 0.030 0.000 0.267 286 T C 1.837 176.465 174.700 -0.120 0.000 1.046 286 T CA 1.819 63.897 62.100 -0.036 0.000 1.139 286 T CB -0.244 68.609 68.868 -0.025 0.000 0.871 286 T HN 0.404 nan 8.240 nan 0.000 0.454 287 T N 2.560 117.015 114.554 -0.165 0.000 2.708 287 T HA 0.016 4.384 4.350 0.030 0.000 0.266 287 T C 1.986 176.253 174.700 -0.723 0.000 1.037 287 T CA 0.925 62.839 62.100 -0.309 0.000 1.146 287 T CB -0.510 68.244 68.868 -0.189 0.000 0.865 287 T HN 0.243 nan 8.240 nan 0.000 0.435 288 L N 0.430 121.263 121.223 -0.651 0.000 2.042 288 L HA -0.092 4.266 4.340 0.030 0.000 0.210 288 L C 2.463 178.967 176.870 -0.609 0.000 1.076 288 L CA 1.175 55.473 54.840 -0.903 0.000 0.749 288 L CB -0.625 40.744 42.059 -1.150 0.000 0.893 288 L HN 0.253 nan 8.230 nan 0.000 0.432 289 L N -0.508 120.582 121.223 -0.222 0.000 2.191 289 L HA -0.173 4.185 4.340 0.030 0.000 0.212 289 L C 2.716 179.564 176.870 -0.036 0.000 1.103 289 L CA 1.330 56.189 54.840 0.033 0.000 0.769 289 L CB -0.517 41.596 42.059 0.089 0.000 0.908 289 L HN 0.396 nan 8.230 nan 0.000 0.438 290 S N -1.338 114.258 115.700 -0.174 0.000 2.555 290 S HA -0.132 4.356 4.470 0.030 0.000 0.230 290 S C 1.461 176.138 174.600 0.129 0.000 0.978 290 S CA 0.385 58.557 58.200 -0.047 0.000 0.934 290 S CB -0.395 62.767 63.200 -0.062 0.000 0.766 290 S HN 0.384 nan 8.310 nan 0.000 0.533 291 Y N 1.991 122.346 120.300 0.092 0.000 2.471 291 Y HA 0.393 4.961 4.550 0.030 0.000 0.286 291 Y C 0.863 176.910 175.900 0.245 0.000 1.188 291 Y CA -1.845 56.352 58.100 0.162 0.000 1.286 291 Y CB -1.604 36.977 38.460 0.202 0.000 1.072 291 Y HN 0.327 nan 8.280 nan 0.000 0.517 292 N N 2.168 121.057 118.700 0.316 0.000 2.357 292 N HA -0.070 4.688 4.740 0.030 0.000 0.257 292 N C 0.644 176.293 175.510 0.232 0.000 1.250 292 N CA 0.325 53.542 53.050 0.279 0.000 0.862 292 N CB 0.431 39.019 38.487 0.169 0.000 1.066 292 N HN 0.365 nan 8.380 nan 0.000 0.468 293 R N 1.614 122.269 120.500 0.258 0.000 2.572 293 R HA 0.302 4.660 4.340 0.030 0.000 0.370 293 R C -0.313 176.116 176.300 0.216 0.000 1.005 293 R CA -0.607 55.600 56.100 0.178 0.000 1.146 293 R CB -0.234 30.114 30.300 0.079 0.000 1.390 293 R HN 0.415 nan 8.270 nan 0.000 0.553 294 N N 0.627 119.460 118.700 0.222 0.000 2.735 294 N HA -0.207 4.551 4.740 0.030 0.000 0.248 294 N C -1.323 174.345 175.510 0.262 0.000 1.083 294 N CA 1.201 54.361 53.050 0.184 0.000 0.703 294 N CB -1.145 37.422 38.487 0.134 0.000 1.005 294 N HN 0.479 nan 8.380 nan 0.000 0.550 295 W N 1.784 123.185 121.300 0.168 0.000 2.332 295 W HA 0.401 5.081 4.660 0.033 0.000 0.306 295 W C 0.448 177.132 176.519 0.276 0.000 1.149 295 W CA -0.747 56.722 57.345 0.208 0.000 1.271 295 W CB 0.474 30.067 29.460 0.222 0.000 1.243 295 W HN 0.012 nan 8.180 nan 0.000 0.459 296 R N 5.250 125.551 120.500 -0.332 0.000 2.387 296 R HA 0.356 4.714 4.340 0.030 0.000 0.314 296 R C 0.091 176.106 176.300 -0.475 0.000 0.958 296 R CA -0.411 55.493 56.100 -0.326 0.000 0.846 296 R CB 1.608 31.782 30.300 -0.211 0.000 1.147 296 R HN 0.554 nan 8.270 nan 0.000 0.447 297 V N 2.927 122.646 119.914 -0.326 0.000 2.488 297 V HA -0.086 4.052 4.120 0.030 0.000 0.246 297 V C 0.285 176.641 176.094 0.437 0.000 1.046 297 V CA 1.063 63.358 62.300 -0.009 0.000 1.053 297 V CB 0.321 32.194 31.823 0.083 0.000 0.679 297 V HN 0.752 nan 8.190 nan 0.000 0.458 298 C N 1.579 121.129 119.300 0.416 0.000 2.258 298 C HA 0.800 5.278 4.460 0.030 0.000 0.321 298 C C 0.457 175.742 174.990 0.491 0.000 1.168 298 C CA -0.518 58.841 59.018 0.568 0.000 1.531 298 C CB -0.627 27.577 27.740 0.774 0.000 2.095 298 C HN 0.502 nan 8.230 nan 0.000 0.449 299 A N 3.684 126.662 122.820 0.263 0.000 2.913 299 A HA 0.445 4.783 4.320 0.030 0.000 0.284 299 A C -0.888 176.756 177.584 0.099 0.000 1.273 299 A CA -0.379 51.870 52.037 0.353 0.000 0.899 299 A CB -0.089 19.151 19.000 0.400 0.000 1.444 299 A HN 0.701 nan 8.150 nan 0.000 0.586 300 L N 1.836 123.037 121.223 -0.038 0.000 2.410 300 L HA 0.300 4.658 4.340 0.030 0.000 0.273 300 L C 1.342 178.144 176.870 -0.114 0.000 1.144 300 L CA -0.208 54.514 54.840 -0.195 0.000 0.863 300 L CB 0.666 42.576 42.059 -0.248 0.000 1.140 300 L HN 0.671 nan 8.230 nan 0.000 0.463 301 L N 3.739 124.870 121.223 -0.154 0.000 2.043 301 L HA -0.189 4.169 4.340 0.030 0.000 0.212 301 L C 2.415 179.201 176.870 -0.139 0.000 1.075 301 L CA 2.260 57.023 54.840 -0.129 0.000 0.752 301 L CB -0.574 41.420 42.059 -0.109 0.000 0.891 301 L HN 0.973 nan 8.230 nan 0.000 0.432 302 S N -2.915 112.705 115.700 -0.134 0.000 2.507 302 S HA -0.155 4.333 4.470 0.030 0.000 0.235 302 S C 1.735 176.267 174.600 -0.114 0.000 0.988 302 S CA 0.930 59.059 58.200 -0.119 0.000 0.944 302 S CB -1.311 61.818 63.200 -0.119 0.000 0.762 302 S HN 0.539 nan 8.310 nan 0.000 0.526 303 C N 2.339 121.579 119.300 -0.101 0.000 2.791 303 C HA 0.250 4.728 4.460 0.030 0.000 0.270 303 C C 2.764 177.672 174.990 -0.136 0.000 1.257 303 C CA 0.227 59.220 59.018 -0.042 0.000 1.699 303 C CB -1.305 26.473 27.740 0.064 0.000 1.904 303 C HN 0.833 nan 8.230 nan 0.000 0.603 304 T N -2.101 112.214 114.554 -0.399 0.000 3.051 304 T HA -0.076 4.292 4.350 0.030 0.000 0.269 304 T C 1.392 175.932 174.700 -0.268 0.000 1.127 304 T CA 1.482 63.095 62.100 -0.812 0.000 1.107 304 T CB -0.262 68.266 68.868 -0.566 0.000 0.898 304 T HN 0.379 nan 8.240 nan 0.000 0.517 305 S N 0.183 115.826 115.700 -0.095 0.000 2.557 305 S HA 0.144 4.632 4.470 0.030 0.000 0.223 305 S C 0.406 175.044 174.600 0.063 0.000 0.969 305 S CA -0.623 57.578 58.200 0.002 0.000 0.927 305 S CB -0.341 62.834 63.200 -0.041 0.000 0.806 305 S HN 0.655 nan 8.310 nan 0.000 0.489 306 H N 3.125 122.199 119.070 0.006 0.000 2.815 306 H HA 0.071 4.642 4.556 0.025 0.000 0.350 306 H C 1.348 176.716 175.328 0.066 0.000 1.080 306 H CA 0.712 56.780 56.048 0.035 0.000 1.433 306 H CB 0.789 30.590 29.762 0.065 0.000 1.432 306 H HN 0.251 nan 8.280 nan 0.000 0.592 307 K N 2.935 123.373 120.400 0.063 0.000 2.209 307 K HA -0.116 4.222 4.320 0.030 0.000 0.204 307 K C 0.005 176.723 176.600 0.196 0.000 1.048 307 K CA 1.822 58.174 56.287 0.108 0.000 0.940 307 K CB 0.303 32.802 32.500 -0.002 0.000 0.729 307 K HN 0.424 nan 8.250 nan 0.000 0.451 308 D N 0.104 120.734 120.400 0.382 0.000 2.424 308 D HA -0.013 4.645 4.640 0.030 0.000 0.220 308 D C -0.657 175.596 176.300 -0.078 0.000 1.150 308 D CA -0.339 53.710 54.000 0.082 0.000 0.831 308 D CB -0.152 40.646 40.800 -0.003 0.000 0.981 308 D HN 0.201 nan 8.370 nan 0.000 0.500 309 Y N 3.663 123.894 120.300 -0.115 0.000 2.802 309 Y HA 0.000 4.567 4.550 0.027 0.000 0.333 309 Y C -1.273 174.356 175.900 -0.450 0.000 1.244 309 Y CA -1.019 56.889 58.100 -0.320 0.000 1.558 309 Y CB 0.979 39.238 38.460 -0.334 0.000 1.233 309 Y HN -0.055 nan 8.280 nan 0.000 0.547 310 P HA -0.034 nan 4.420 nan 0.000 0.240 310 P C -0.067 176.852 177.300 -0.636 0.000 1.190 310 P CA 0.879 63.467 63.100 -0.854 0.000 0.781 310 P CB 0.218 31.362 31.700 -0.927 0.000 0.931 311 F N -0.982 118.580 119.950 -0.647 0.000 2.708 311 F HA 0.250 4.799 4.527 0.036 0.000 0.300 311 F C 1.918 177.783 175.800 0.107 0.000 1.118 311 F CA -0.694 57.195 58.000 -0.184 0.000 1.307 311 F CB -0.839 38.096 39.000 -0.109 0.000 0.986 311 F HN -0.045 nan 8.300 nan 0.000 0.522 312 H N -0.882 118.390 119.070 0.337 0.000 2.384 312 H HA 0.069 4.642 4.556 0.029 0.000 0.300 312 H C 1.036 176.461 175.328 0.162 0.000 1.057 312 H CA 0.500 56.702 56.048 0.256 0.000 1.370 312 H CB -0.025 29.857 29.762 0.201 0.000 1.417 312 H HN 0.069 nan 8.280 nan 0.000 0.527 313 E N 1.639 121.968 120.200 0.216 0.000 2.458 313 E HA -0.092 4.276 4.350 0.030 0.000 0.264 313 E C 1.415 178.107 176.600 0.153 0.000 1.097 313 E CA 0.155 56.627 56.400 0.119 0.000 0.973 313 E CB 0.778 30.486 29.700 0.015 0.000 0.963 313 E HN 0.398 nan 8.360 nan 0.000 0.451 314 E N 0.537 120.815 120.200 0.131 0.000 2.077 314 E HA -0.132 4.236 4.350 0.030 0.000 0.193 314 E C 0.482 177.282 176.600 0.333 0.000 0.989 314 E CA 1.270 57.797 56.400 0.212 0.000 0.800 314 E CB 0.045 29.883 29.700 0.231 0.000 0.746 314 E HN 0.378 nan 8.360 nan 0.000 0.452 315 F N 0.000 120.016 119.950 0.110 0.000 2.286 315 F HA 0.000 4.547 4.527 0.033 0.000 0.279 315 F CA 0.000 58.062 58.000 0.103 0.000 1.383 315 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574