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 3fe1_1_A DATA FIRST_RESID 5 DATA SEQUENCE MELAVGIDLG TTYSCVGVFQ QGRVEILAND QGNRTTPSYV AFTDTERLVG DATA SEQUENCE DAAKSQAALN PHNTVFDAKR LIGRKFADTT VQSDMKHWPF RVVSEGGKPK DATA SEQUENCE VRVCYRGEDK TFYPEEISSM VLSKMKETAE AYLGQPVKHA VITVPAYFND DATA SEQUENCE SQRQATKDAG AIAGLNVLRI INEPTAAAIA YGLDRRGAGE RNVLIFDLGG DATA SEQUENCE GTFDVSVLSI DAGVFEVKAT AGDTHLGGED FDNRLVNHFM EEFRRKHGKD DATA SEQUENCE LSGNKRALRR LRTACERAKR TLSSSTQATL EIDSLFEGVD FYTSITRARF DATA SEQUENCE EELCSDLFRS TLEPVEKALR DAKLDKAQIH DVVLVGGSTR IPKVQKLLQD DATA SEQUENCE FFNGKELNKS INPDEAVAYG AAVQAAVLMG D 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.293 176.300 -0.012 0.000 1.140 5 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 5 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 6 E N 2.521 122.717 120.200 -0.006 0.000 2.324 6 E HA 0.287 4.641 4.350 0.006 0.000 0.271 6 E C -1.288 175.315 176.600 0.004 0.000 1.028 6 E CA 0.081 56.488 56.400 0.013 0.000 0.890 6 E CB 0.676 30.394 29.700 0.029 0.000 1.004 6 E HN 0.471 nan 8.360 nan 0.000 0.431 7 L N 3.311 124.549 121.223 0.024 0.000 2.317 7 L HA 0.554 4.897 4.340 0.006 0.000 0.281 7 L C 0.075 176.979 176.870 0.056 0.000 1.024 7 L CA -0.836 54.019 54.840 0.024 0.000 0.810 7 L CB 1.741 43.816 42.059 0.028 0.000 1.240 7 L HN 0.560 nan 8.230 nan 0.000 0.427 8 A N 2.624 125.476 122.820 0.052 0.000 2.279 8 A HA 0.763 5.087 4.320 0.006 0.000 0.303 8 A C -0.347 177.274 177.584 0.062 0.000 1.108 8 A CA -0.497 51.590 52.037 0.083 0.000 0.830 8 A CB 1.361 20.407 19.000 0.075 0.000 1.106 8 A HN 0.548 nan 8.150 nan 0.000 0.493 9 V N -1.109 118.839 119.914 0.057 0.000 2.919 9 V HA 0.936 5.059 4.120 0.006 0.000 0.316 9 V C 0.268 176.372 176.094 0.016 0.000 1.077 9 V CA -0.189 62.129 62.300 0.030 0.000 0.977 9 V CB 1.491 33.326 31.823 0.021 0.000 1.039 9 V HN 1.331 nan 8.190 nan 0.000 0.441 10 G N 2.249 111.045 108.800 -0.006 0.000 2.368 10 G HA2 0.712 4.676 3.960 0.006 0.000 0.320 10 G HA3 0.712 4.676 3.960 0.006 0.000 0.320 10 G C -0.955 173.935 174.900 -0.017 0.000 1.158 10 G CA -0.681 44.410 45.100 -0.015 0.000 0.912 10 G HN 0.797 nan 8.290 nan 0.000 0.456 11 I N 1.983 122.544 120.570 -0.015 0.000 2.418 11 I HA 0.175 4.349 4.170 0.006 0.000 0.287 11 I C -1.020 175.085 176.117 -0.019 0.000 1.008 11 I CA -0.848 60.443 61.300 -0.014 0.000 1.104 11 I CB 2.295 40.289 38.000 -0.010 0.000 1.264 11 I HN 0.375 nan 8.210 nan 0.000 0.438 12 D N 7.197 127.588 120.400 -0.015 0.000 2.352 12 D HA 0.152 4.795 4.640 0.006 0.000 0.245 12 D C -0.729 175.565 176.300 -0.010 0.000 1.224 12 D CA -0.288 53.700 54.000 -0.020 0.000 0.879 12 D CB 1.055 41.850 40.800 -0.007 0.000 1.057 12 D HN 0.275 nan 8.370 nan 0.000 0.491 13 L N 5.019 126.229 121.223 -0.022 0.000 2.328 13 L HA 0.546 4.890 4.340 0.006 0.000 0.280 13 L C 0.340 177.203 176.870 -0.011 0.000 1.111 13 L CA -0.200 54.634 54.840 -0.010 0.000 0.909 13 L CB 0.509 42.564 42.059 -0.006 0.000 1.277 13 L HN 0.399 nan 8.230 nan 0.000 0.433 14 G N 1.962 110.771 108.800 0.015 0.000 2.451 14 G HA2 0.352 4.316 3.960 0.006 0.000 0.303 14 G HA3 0.352 4.316 3.960 0.006 0.000 0.303 14 G C 0.578 175.511 174.900 0.054 0.000 1.166 14 G CA 0.003 45.122 45.100 0.031 0.000 0.884 14 G HN 0.549 nan 8.290 nan 0.000 0.514 15 T N 0.141 114.737 114.554 0.069 0.000 2.684 15 T HA -0.178 4.175 4.350 0.006 0.000 0.267 15 T C 2.605 177.375 174.700 0.117 0.000 1.036 15 T CA 2.509 64.669 62.100 0.101 0.000 1.148 15 T CB -0.224 68.714 68.868 0.118 0.000 0.863 15 T HN 0.741 nan 8.240 nan 0.000 0.436 16 T N -2.363 112.277 114.554 0.143 0.000 3.026 16 T HA 0.241 4.594 4.350 0.006 0.000 0.245 16 T C -0.020 174.687 174.700 0.012 0.000 1.004 16 T CA -0.246 61.938 62.100 0.139 0.000 1.069 16 T CB 0.057 69.073 68.868 0.248 0.000 1.005 16 T HN 0.261 nan 8.240 nan 0.000 0.472 17 Y N 1.143 121.484 120.300 0.068 0.000 2.421 17 Y HA 0.707 5.259 4.550 0.005 0.000 0.339 17 Y C -0.155 175.760 175.900 0.025 0.000 0.996 17 Y CA -1.043 57.084 58.100 0.045 0.000 1.046 17 Y CB 2.571 41.048 38.460 0.028 0.000 1.226 17 Y HN 0.058 nan 8.280 nan 0.000 0.445 18 S N 1.341 117.122 115.700 0.136 0.000 2.681 18 S HA 0.749 5.223 4.470 0.006 0.000 0.299 18 S C -1.172 173.471 174.600 0.072 0.000 1.113 18 S CA -0.614 57.630 58.200 0.073 0.000 1.013 18 S CB 1.864 65.081 63.200 0.028 0.000 1.076 18 S HN 0.745 nan 8.310 nan 0.000 0.534 19 C N 1.629 120.951 119.300 0.037 0.000 2.985 19 C HA 0.784 5.248 4.460 0.006 0.000 0.332 19 C C -1.201 173.789 174.990 -0.000 0.000 1.164 19 C CA -0.338 58.694 59.018 0.023 0.000 1.347 19 C CB 0.743 28.499 27.740 0.028 0.000 1.764 19 C HN 0.735 nan 8.230 nan 0.000 0.489 20 V N 4.960 124.864 119.914 -0.016 0.000 2.638 20 V HA 0.961 5.084 4.120 0.006 0.000 0.306 20 V C 0.064 176.124 176.094 -0.057 0.000 1.052 20 V CA 0.865 63.147 62.300 -0.031 0.000 0.885 20 V CB 1.655 33.461 31.823 -0.029 0.000 0.999 20 V HN 1.360 nan 8.190 nan 0.000 0.424 21 G N 3.559 112.322 108.800 -0.061 0.000 2.569 21 G HA2 0.713 4.677 3.960 0.006 0.000 0.300 21 G HA3 0.713 4.677 3.960 0.006 0.000 0.300 21 G C -1.713 173.142 174.900 -0.076 0.000 1.269 21 G CA -0.582 44.461 45.100 -0.096 0.000 0.959 21 G HN 1.224 nan 8.290 nan 0.000 0.478 22 V N 0.903 120.770 119.914 -0.078 0.000 2.686 22 V HA 0.651 4.774 4.120 0.006 0.000 0.306 22 V C -1.591 174.536 176.094 0.056 0.000 1.065 22 V CA -1.021 61.279 62.300 -0.000 0.000 0.894 22 V CB 1.633 33.476 31.823 0.034 0.000 1.004 22 V HN 0.649 nan 8.190 nan 0.000 0.424 23 F N 6.511 126.396 119.950 -0.108 0.000 2.413 23 F HA 0.608 5.139 4.527 0.007 0.000 0.359 23 F C -0.061 175.705 175.800 -0.057 0.000 1.122 23 F CA -0.195 57.736 58.000 -0.115 0.000 1.160 23 F CB 0.620 39.551 39.000 -0.115 0.000 1.146 23 F HN 0.688 nan 8.300 nan 0.000 0.514 24 Q N 4.945 124.771 119.800 0.044 0.000 2.284 24 Q HA 0.225 4.569 4.340 0.006 0.000 0.269 24 Q C -0.829 175.125 176.000 -0.078 0.000 1.026 24 Q CA -0.543 55.218 55.803 -0.070 0.000 0.831 24 Q CB 1.496 30.258 28.738 0.041 0.000 1.322 24 Q HN 0.717 nan 8.270 nan 0.000 0.419 25 Q N 2.015 121.729 119.800 -0.143 0.000 2.453 25 Q HA -0.335 4.009 4.340 0.006 0.000 0.330 25 Q C 0.482 176.454 176.000 -0.046 0.000 1.417 25 Q CA 1.066 56.817 55.803 -0.085 0.000 0.902 25 Q CB -1.549 27.170 28.738 -0.032 0.000 1.154 25 Q HN 1.177 nan 8.270 nan 0.000 0.395 26 G N 0.122 108.869 108.800 -0.088 0.000 2.454 26 G HA2 -0.364 3.600 3.960 0.006 0.000 0.225 26 G HA3 -0.364 3.600 3.960 0.006 0.000 0.225 26 G C 0.037 175.091 174.900 0.257 0.000 1.138 26 G CA 0.372 45.498 45.100 0.044 0.000 0.667 26 G HN 0.611 nan 8.290 nan 0.000 0.512 27 R N -0.367 120.274 120.500 0.235 0.000 2.854 27 R HA 0.767 5.111 4.340 0.006 0.000 0.271 27 R C -0.903 175.537 176.300 0.233 0.000 0.994 27 R CA -0.818 55.423 56.100 0.236 0.000 0.945 27 R CB 2.117 32.486 30.300 0.116 0.000 1.194 27 R HN 0.245 nan 8.270 nan 0.000 0.476 28 V N 2.175 122.056 119.914 -0.055 0.000 2.406 28 V HA 0.214 4.338 4.120 0.006 0.000 0.272 28 V C -0.098 175.888 176.094 -0.179 0.000 1.043 28 V CA -0.448 61.675 62.300 -0.296 0.000 0.915 28 V CB 1.099 32.245 31.823 -1.129 0.000 0.988 28 V HN 0.669 nan 8.190 nan 0.000 0.466 29 E N 4.511 124.643 120.200 -0.114 0.000 2.151 29 E HA 0.448 4.802 4.350 0.006 0.000 0.275 29 E C -0.777 175.715 176.600 -0.180 0.000 0.936 29 E CA -0.622 55.704 56.400 -0.123 0.000 0.777 29 E CB 2.257 31.878 29.700 -0.132 0.000 1.108 29 E HN 0.370 nan 8.360 nan 0.000 0.401 30 I N 4.201 124.688 120.570 -0.138 0.000 2.331 30 I HA 0.253 4.426 4.170 0.006 0.000 0.292 30 I C 0.358 176.368 176.117 -0.178 0.000 0.998 30 I CA -0.567 60.662 61.300 -0.119 0.000 1.267 30 I CB 0.657 38.636 38.000 -0.035 0.000 1.386 30 I HN 0.304 nan 8.210 nan 0.000 0.476 31 L N 5.409 126.513 121.223 -0.198 0.000 2.312 31 L HA 0.546 4.889 4.340 0.006 0.000 0.281 31 L C 0.647 177.446 176.870 -0.118 0.000 1.070 31 L CA -0.633 54.056 54.840 -0.250 0.000 0.805 31 L CB 1.369 43.267 42.059 -0.268 0.000 1.174 31 L HN 0.636 nan 8.230 nan 0.000 0.434 32 A N 2.833 125.600 122.820 -0.090 0.000 2.340 32 A HA 0.446 4.769 4.320 0.006 0.000 0.268 32 A C -0.104 177.473 177.584 -0.012 0.000 1.100 32 A CA -0.561 51.457 52.037 -0.031 0.000 0.803 32 A CB 0.391 19.386 19.000 -0.009 0.000 1.043 32 A HN 0.858 nan 8.150 nan 0.000 0.488 33 N N 0.266 118.965 118.700 -0.002 0.000 2.593 33 N HA 0.120 4.864 4.740 0.006 0.000 0.304 33 N C 0.545 176.059 175.510 0.005 0.000 1.296 33 N CA -0.058 52.993 53.050 0.002 0.000 0.950 33 N CB 0.009 38.496 38.487 -0.000 0.000 1.127 33 N HN 0.591 nan 8.380 nan 0.000 0.587 34 D N -1.318 119.082 120.400 -0.000 0.000 2.228 34 D HA -0.250 4.393 4.640 0.006 0.000 0.203 34 D C 0.409 176.707 176.300 -0.003 0.000 0.988 34 D CA 1.522 55.521 54.000 -0.002 0.000 0.864 34 D CB -0.195 40.599 40.800 -0.010 0.000 0.928 34 D HN 0.690 nan 8.370 nan 0.000 0.469 35 Q N -0.761 119.036 119.800 -0.004 0.000 2.172 35 Q HA 0.346 4.690 4.340 0.006 0.000 0.217 35 Q C 0.757 176.756 176.000 -0.000 0.000 0.832 35 Q CA 0.228 56.028 55.803 -0.005 0.000 1.010 35 Q CB 1.194 29.926 28.738 -0.011 0.000 1.133 35 Q HN 0.466 nan 8.270 nan 0.000 0.489 36 G N 1.430 110.232 108.800 0.004 0.000 2.157 36 G HA2 -0.207 3.757 3.960 0.006 0.000 0.248 36 G HA3 -0.207 3.757 3.960 0.006 0.000 0.248 36 G C -0.115 174.787 174.900 0.002 0.000 0.979 36 G CA -0.236 44.867 45.100 0.005 0.000 0.650 36 G HN 0.275 nan 8.290 nan 0.000 0.529 37 N N -0.170 118.533 118.700 0.005 0.000 2.498 37 N HA 0.438 5.181 4.740 0.006 0.000 0.287 37 N C 1.221 176.735 175.510 0.006 0.000 1.097 37 N CA -0.423 52.632 53.050 0.008 0.000 0.973 37 N CB 0.940 39.443 38.487 0.026 0.000 1.153 37 N HN 0.287 nan 8.380 nan 0.000 0.472 38 R N -0.473 120.027 120.500 -0.001 0.000 2.297 38 R HA 0.036 4.379 4.340 0.006 0.000 0.197 38 R C 0.390 176.697 176.300 0.010 0.000 0.943 38 R CA 0.532 56.627 56.100 -0.008 0.000 1.038 38 R CB 0.155 30.445 30.300 -0.017 0.000 0.957 38 R HN 0.673 nan 8.270 nan 0.000 0.484 39 T N -2.697 111.881 114.554 0.039 0.000 2.916 39 T HA 0.456 4.809 4.350 0.006 0.000 0.292 39 T C -0.325 174.489 174.700 0.190 0.000 1.055 39 T CA -0.700 61.465 62.100 0.108 0.000 1.009 39 T CB 2.751 71.676 68.868 0.095 0.000 1.118 39 T HN -0.250 nan 8.240 nan 0.000 0.497 40 T N 3.626 118.301 114.554 0.201 0.000 2.881 40 T HA 0.541 4.894 4.350 0.006 0.000 0.291 40 T C -2.867 171.819 174.700 -0.023 0.000 0.990 40 T CA -1.074 61.078 62.100 0.087 0.000 0.976 40 T CB 1.570 70.452 68.868 0.024 0.000 0.970 40 T HN 0.451 nan 8.240 nan 0.000 0.438 41 P HA 0.136 nan 4.420 nan 0.000 0.265 41 P C -0.294 176.925 177.300 -0.135 0.000 1.193 41 P CA -0.198 62.579 63.100 -0.538 0.000 0.765 41 P CB 0.331 31.663 31.700 -0.614 0.000 0.823 42 S N 2.449 118.122 115.700 -0.044 0.000 4.183 42 S HA 0.203 4.677 4.470 0.006 0.000 0.195 42 S C -0.514 174.115 174.600 0.048 0.000 1.421 42 S CA 0.117 58.321 58.200 0.007 0.000 0.920 42 S CB -1.225 61.971 63.200 -0.006 0.000 1.525 42 S HN 0.314 nan 8.310 nan 0.000 0.447 43 Y N 0.186 120.398 120.300 -0.147 0.000 2.425 43 Y HA 0.550 5.103 4.550 0.005 0.000 0.344 43 Y C -0.229 175.558 175.900 -0.188 0.000 0.969 43 Y CA -1.040 56.985 58.100 -0.125 0.000 1.052 43 Y CB 1.681 40.059 38.460 -0.137 0.000 1.215 43 Y HN 0.084 nan 8.280 nan 0.000 0.451 44 V N 2.920 122.752 119.914 -0.137 0.000 2.577 44 V HA 0.823 4.947 4.120 0.006 0.000 0.303 44 V C -0.631 175.214 176.094 -0.415 0.000 1.042 44 V CA -0.985 61.105 62.300 -0.350 0.000 0.872 44 V CB 1.549 33.066 31.823 -0.511 0.000 0.998 44 V HN 0.845 nan 8.190 nan 0.000 0.423 45 A N 4.682 127.235 122.820 -0.444 0.000 2.318 45 A HA 0.908 5.231 4.320 0.006 0.000 0.324 45 A C -1.086 176.181 177.584 -0.529 0.000 1.170 45 A CA -0.340 51.513 52.037 -0.307 0.000 0.810 45 A CB 0.581 19.524 19.000 -0.095 0.000 1.198 45 A HN 0.638 nan 8.150 nan 0.000 0.484 46 F N 1.974 121.881 119.950 -0.072 0.000 2.385 46 F HA 0.515 5.046 4.527 0.005 0.000 0.360 46 F C 1.203 177.079 175.800 0.127 0.000 1.122 46 F CA -0.024 57.944 58.000 -0.053 0.000 1.090 46 F CB 2.104 41.056 39.000 -0.081 0.000 1.150 46 F HN 0.691 nan 8.300 nan 0.000 0.472 47 T N -2.144 112.609 114.554 0.330 0.000 2.804 47 T HA 0.286 4.639 4.350 0.006 0.000 0.272 47 T C 0.793 175.656 174.700 0.271 0.000 0.986 47 T CA -0.697 61.551 62.100 0.247 0.000 0.999 47 T CB 1.210 70.164 68.868 0.144 0.000 1.307 47 T HN 0.351 nan 8.240 nan 0.000 0.586 48 D N 0.790 121.285 120.400 0.158 0.000 2.144 48 D HA -0.023 4.620 4.640 0.006 0.000 0.199 48 D C 1.940 178.279 176.300 0.066 0.000 0.984 48 D CA 2.238 56.296 54.000 0.097 0.000 0.834 48 D CB -0.246 40.593 40.800 0.065 0.000 0.955 48 D HN 0.841 nan 8.370 nan 0.000 0.465 49 T N -3.291 111.319 114.554 0.093 0.000 2.986 49 T HA 0.191 4.545 4.350 0.006 0.000 0.264 49 T C 0.364 175.137 174.700 0.122 0.000 0.964 49 T CA -0.481 61.659 62.100 0.067 0.000 0.895 49 T CB 0.824 69.719 68.868 0.045 0.000 1.163 49 T HN 0.116 nan 8.240 nan 0.000 0.517 50 E N 0.670 120.988 120.200 0.197 0.000 2.383 50 E HA 0.546 4.900 4.350 0.006 0.000 0.275 50 E C -1.306 175.420 176.600 0.210 0.000 0.918 50 E CA -1.167 55.343 56.400 0.184 0.000 0.764 50 E CB 2.243 31.988 29.700 0.076 0.000 1.252 50 E HN 0.055 nan 8.360 nan 0.000 0.449 51 R N 2.533 123.079 120.500 0.077 0.000 2.247 51 R HA 0.344 4.688 4.340 0.006 0.000 0.329 51 R C -1.007 175.157 176.300 -0.227 0.000 1.014 51 R CA -0.364 55.596 56.100 -0.233 0.000 0.907 51 R CB 0.356 30.448 30.300 -0.347 0.000 1.146 51 R HN 0.517 nan 8.270 nan 0.000 0.499 52 L N 4.254 125.328 121.223 -0.248 0.000 2.357 52 L HA 0.562 4.906 4.340 0.006 0.000 0.273 52 L C -0.488 176.247 176.870 -0.225 0.000 1.080 52 L CA -1.040 53.694 54.840 -0.176 0.000 0.803 52 L CB 1.846 43.836 42.059 -0.116 0.000 1.174 52 L HN 0.288 nan 8.230 nan 0.000 0.443 53 V N 1.172 120.991 119.914 -0.158 0.000 2.760 53 V HA 0.831 4.954 4.120 0.006 0.000 0.309 53 V C 0.460 176.497 176.094 -0.094 0.000 1.077 53 V CA 0.137 62.352 62.300 -0.143 0.000 0.910 53 V CB 1.082 32.819 31.823 -0.143 0.000 1.008 53 V HN 1.076 nan 8.190 nan 0.000 0.424 54 G N 3.700 112.455 108.800 -0.075 0.000 2.520 54 G HA2 -0.213 3.750 3.960 0.006 0.000 0.248 54 G HA3 -0.213 3.750 3.960 0.006 0.000 0.248 54 G C 0.431 175.254 174.900 -0.128 0.000 1.161 54 G CA 0.475 45.524 45.100 -0.085 0.000 0.946 54 G HN 0.584 nan 8.290 nan 0.000 0.565 55 D N 0.879 121.214 120.400 -0.108 0.000 2.117 55 D HA 0.015 4.658 4.640 0.006 0.000 0.197 55 D C 2.778 179.003 176.300 -0.124 0.000 0.987 55 D CA 2.084 56.011 54.000 -0.121 0.000 0.829 55 D CB -0.484 40.278 40.800 -0.063 0.000 0.961 55 D HN 0.744 nan 8.370 nan 0.000 0.460 56 A N 1.146 123.912 122.820 -0.091 0.000 1.968 56 A HA 0.058 4.382 4.320 0.006 0.000 0.217 56 A C 2.325 179.859 177.584 -0.083 0.000 1.169 56 A CA 1.680 53.672 52.037 -0.076 0.000 0.638 56 A CB -0.423 18.543 19.000 -0.056 0.000 0.812 56 A HN 0.225 nan 8.150 nan 0.000 0.446 57 A N 0.015 122.780 122.820 -0.092 0.000 1.877 57 A HA -0.175 4.148 4.320 0.006 0.000 0.216 57 A C 2.143 179.678 177.584 -0.082 0.000 1.186 57 A CA 1.970 53.971 52.037 -0.059 0.000 0.620 57 A CB -0.470 18.513 19.000 -0.028 0.000 0.822 57 A HN 0.511 nan 8.150 nan 0.000 0.443 58 K N 0.205 120.436 120.400 -0.281 0.000 2.057 58 K HA -0.149 4.175 4.320 0.006 0.000 0.207 58 K C 2.291 178.721 176.600 -0.284 0.000 1.049 58 K CA 1.746 57.686 56.287 -0.580 0.000 0.931 58 K CB -0.193 31.771 32.500 -0.892 0.000 0.714 58 K HN 0.625 nan 8.250 nan 0.000 0.440 59 S N 0.526 116.114 115.700 -0.186 0.000 2.447 59 S HA -0.167 4.307 4.470 0.006 0.000 0.233 59 S C 1.584 176.145 174.600 -0.065 0.000 1.006 59 S CA 1.069 59.200 58.200 -0.114 0.000 0.957 59 S CB -0.191 62.957 63.200 -0.087 0.000 0.773 59 S HN 0.474 nan 8.310 nan 0.000 0.507 60 Q N 0.675 120.447 119.800 -0.046 0.000 2.220 60 Q HA 0.635 4.979 4.340 0.006 0.000 0.205 60 Q C 1.427 177.439 176.000 0.019 0.000 0.865 60 Q CA 0.456 56.253 55.803 -0.010 0.000 0.960 60 Q CB -0.367 28.369 28.738 -0.002 0.000 1.097 60 Q HN 0.424 nan 8.270 nan 0.000 0.493 61 A N 1.109 123.944 122.820 0.024 0.000 1.930 61 A HA 0.074 4.397 4.320 0.006 0.000 0.217 61 A C 2.348 179.964 177.584 0.054 0.000 1.175 61 A CA 1.485 53.571 52.037 0.081 0.000 0.627 61 A CB -0.954 18.120 19.000 0.124 0.000 0.815 61 A HN 0.587 nan 8.150 nan 0.000 0.443 62 A N -0.665 122.168 122.820 0.022 0.000 1.917 62 A HA -0.070 4.253 4.320 0.006 0.000 0.219 62 A C 1.901 179.493 177.584 0.012 0.000 1.182 62 A CA 1.884 53.930 52.037 0.015 0.000 0.633 62 A CB -0.424 18.578 19.000 0.002 0.000 0.819 62 A HN 0.422 nan 8.150 nan 0.000 0.448 63 L N -1.182 120.050 121.223 0.015 0.000 2.477 63 L HA 0.179 4.523 4.340 0.006 0.000 0.220 63 L C 0.824 177.708 176.870 0.024 0.000 1.106 63 L CA 0.947 55.797 54.840 0.018 0.000 0.851 63 L CB -0.228 41.843 42.059 0.020 0.000 0.994 63 L HN 0.506 nan 8.230 nan 0.000 0.462 64 N N -0.607 118.111 118.700 0.031 0.000 2.703 64 N HA 0.168 4.912 4.740 0.006 0.000 0.283 64 N C -2.066 173.474 175.510 0.051 0.000 1.851 64 N CA -1.374 51.707 53.050 0.051 0.000 0.826 64 N CB 0.754 39.289 38.487 0.080 0.000 1.239 64 N HN -0.134 nan 8.380 nan 0.000 0.495 65 P HA -0.091 nan 4.420 nan 0.000 0.219 65 P C 0.609 177.934 177.300 0.041 0.000 1.150 65 P CA 1.227 64.308 63.100 -0.032 0.000 0.814 65 P CB 0.220 31.806 31.700 -0.191 0.000 0.787 66 H N -0.735 118.454 119.070 0.199 0.000 2.535 66 H HA 0.147 4.706 4.556 0.006 0.000 0.273 66 H C 0.955 176.420 175.328 0.228 0.000 0.983 66 H CA 0.651 56.822 56.048 0.205 0.000 1.238 66 H CB -0.279 29.571 29.762 0.146 0.000 1.412 66 H HN 0.236 nan 8.280 nan 0.000 0.562 67 N N 0.704 119.583 118.700 0.298 0.000 2.235 67 N HA 0.037 4.781 4.740 0.006 0.000 0.231 67 N C -0.310 175.376 175.510 0.292 0.000 1.177 67 N CA 0.136 53.364 53.050 0.296 0.000 0.874 67 N CB 1.171 39.831 38.487 0.288 0.000 1.097 67 N HN 0.010 nan 8.380 nan 0.000 0.518 68 T N 1.206 115.905 114.554 0.242 0.000 2.788 68 T HA 0.379 4.733 4.350 0.006 0.000 0.296 68 T C 0.237 175.007 174.700 0.117 0.000 1.009 68 T CA -0.331 61.884 62.100 0.191 0.000 0.949 68 T CB 1.958 70.972 68.868 0.244 0.000 0.946 68 T HN -0.262 nan 8.240 nan 0.000 0.453 69 V N 5.537 125.366 119.914 -0.142 0.000 2.617 69 V HA 0.821 4.945 4.120 0.006 0.000 0.298 69 V C -0.320 175.436 176.094 -0.565 0.000 1.048 69 V CA -0.636 61.268 62.300 -0.660 0.000 0.964 69 V CB 0.800 32.230 31.823 -0.655 0.000 1.004 69 V HN 0.879 nan 8.190 nan 0.000 0.466 70 F N -0.193 119.221 119.950 -0.892 0.000 2.831 70 F HA 0.650 5.180 4.527 0.004 0.000 0.318 70 F C -0.037 175.440 175.800 -0.537 0.000 1.174 70 F CA -1.282 56.253 58.000 -0.775 0.000 0.918 70 F CB 0.792 39.057 39.000 -1.226 0.000 1.364 70 F HN 0.404 nan 8.300 nan 0.000 0.475 71 D N -0.256 120.076 120.400 -0.114 0.000 2.983 71 D HA -0.205 4.438 4.640 0.006 0.000 0.225 71 D C 1.358 177.549 176.300 -0.181 0.000 1.174 71 D CA 1.096 55.063 54.000 -0.054 0.000 0.831 71 D CB -1.151 39.692 40.800 0.072 0.000 1.104 71 D HN 0.947 nan 8.370 nan 0.000 0.421 72 A N 0.091 122.771 122.820 -0.232 0.000 1.978 72 A HA -0.217 4.106 4.320 0.006 0.000 0.220 72 A C 2.066 179.645 177.584 -0.007 0.000 1.170 72 A CA 2.060 53.996 52.037 -0.168 0.000 0.636 72 A CB -0.271 18.629 19.000 -0.167 0.000 0.810 72 A HN 0.326 nan 8.150 nan 0.000 0.448 73 K N -0.311 120.122 120.400 0.055 0.000 2.281 73 K HA -0.122 4.202 4.320 0.006 0.000 0.203 73 K C 2.007 178.737 176.600 0.216 0.000 1.046 73 K CA 1.260 57.646 56.287 0.165 0.000 0.938 73 K CB -0.112 32.496 32.500 0.180 0.000 0.737 73 K HN 0.491 nan 8.250 nan 0.000 0.458 74 R N -0.265 120.356 120.500 0.201 0.000 2.236 74 R HA 0.036 4.380 4.340 0.006 0.000 0.208 74 R C 1.794 178.239 176.300 0.242 0.000 1.036 74 R CA 0.576 56.836 56.100 0.267 0.000 1.001 74 R CB 0.117 30.662 30.300 0.409 0.000 0.896 74 R HN 0.218 nan 8.270 nan 0.000 0.464 75 L N 0.174 121.503 121.223 0.177 0.000 2.463 75 L HA 0.194 4.538 4.340 0.006 0.000 0.219 75 L C 1.112 178.029 176.870 0.080 0.000 1.088 75 L CA -0.200 54.730 54.840 0.148 0.000 0.849 75 L CB 0.212 42.345 42.059 0.124 0.000 1.012 75 L HN 0.097 nan 8.230 nan 0.000 0.468 76 I N 1.050 121.649 120.570 0.049 0.000 2.710 76 I HA -0.012 4.162 4.170 0.006 0.000 0.286 76 I C 1.380 177.441 176.117 -0.093 0.000 1.181 76 I CA 0.947 62.246 61.300 -0.001 0.000 1.430 76 I CB 0.694 38.711 38.000 0.028 0.000 1.367 76 I HN 0.382 nan 8.210 nan 0.000 0.577 77 G N 5.889 114.645 108.800 -0.073 0.000 2.212 77 G HA2 -0.310 3.653 3.960 0.006 0.000 0.267 77 G HA3 -0.310 3.653 3.960 0.006 0.000 0.267 77 G C 0.349 175.207 174.900 -0.070 0.000 1.002 77 G CA 0.334 45.374 45.100 -0.099 0.000 0.729 77 G HN 0.667 nan 8.290 nan 0.000 0.517 78 R N -0.642 119.848 120.500 -0.017 0.000 2.782 78 R HA 0.646 4.990 4.340 0.006 0.000 0.258 78 R C 0.167 176.504 176.300 0.061 0.000 1.055 78 R CA -0.889 55.221 56.100 0.017 0.000 1.065 78 R CB 1.154 31.475 30.300 0.036 0.000 1.172 78 R HN 0.203 nan 8.270 nan 0.000 0.510 79 K N 0.580 121.020 120.400 0.068 0.000 2.098 79 K HA 0.158 4.482 4.320 0.006 0.000 0.258 79 K C 0.466 177.157 176.600 0.151 0.000 0.973 79 K CA -0.452 55.903 56.287 0.113 0.000 0.898 79 K CB 0.865 33.419 32.500 0.089 0.000 1.057 79 K HN 0.402 nan 8.250 nan 0.000 0.447 80 F N 1.976 121.961 119.950 0.059 0.000 2.161 80 F HA -0.230 4.302 4.527 0.009 0.000 0.300 80 F C 1.916 177.744 175.800 0.047 0.000 1.089 80 F CA 1.996 60.034 58.000 0.064 0.000 1.282 80 F CB -0.036 38.998 39.000 0.057 0.000 1.010 80 F HN 0.692 nan 8.300 nan 0.000 0.485 81 A N -0.532 122.383 122.820 0.159 0.000 2.066 81 A HA -0.057 4.266 4.320 0.006 0.000 0.218 81 A C 0.571 178.139 177.584 -0.027 0.000 1.157 81 A CA 0.593 52.666 52.037 0.059 0.000 0.670 81 A CB -0.951 18.115 19.000 0.109 0.000 0.804 81 A HN 0.337 nan 8.150 nan 0.000 0.453 82 D N 0.222 120.610 120.400 -0.019 0.000 2.601 82 D HA 0.066 4.709 4.640 0.006 0.000 0.229 82 D C 1.737 177.999 176.300 -0.064 0.000 1.140 82 D CA 1.187 55.171 54.000 -0.026 0.000 0.862 82 D CB 0.648 41.444 40.800 -0.006 0.000 1.192 82 D HN 0.428 nan 8.370 nan 0.000 0.480 83 T N -1.871 112.655 114.554 -0.047 0.000 2.867 83 T HA -0.192 4.162 4.350 0.006 0.000 0.268 83 T C 1.819 176.479 174.700 -0.068 0.000 1.057 83 T CA 1.575 63.638 62.100 -0.061 0.000 1.136 83 T CB -0.487 68.355 68.868 -0.043 0.000 0.874 83 T HN 0.497 nan 8.240 nan 0.000 0.466 84 T N 0.363 114.895 114.554 -0.037 0.000 2.821 84 T HA -0.023 4.330 4.350 0.006 0.000 0.267 84 T C 1.998 176.675 174.700 -0.038 0.000 1.046 84 T CA 1.063 63.155 62.100 -0.013 0.000 1.139 84 T CB -1.031 67.864 68.868 0.046 0.000 0.871 84 T HN 0.251 nan 8.240 nan 0.000 0.454 85 V N 1.959 121.847 119.914 -0.042 0.000 2.295 85 V HA -0.165 3.959 4.120 0.006 0.000 0.246 85 V C 3.130 179.108 176.094 -0.193 0.000 1.049 85 V CA 1.809 64.073 62.300 -0.060 0.000 1.024 85 V CB -0.753 31.035 31.823 -0.057 0.000 0.648 85 V HN 0.461 nan 8.190 nan 0.000 0.447 86 Q N -0.390 119.269 119.800 -0.235 0.000 2.124 86 Q HA -0.160 4.183 4.340 0.006 0.000 0.202 86 Q C 2.554 178.415 176.000 -0.231 0.000 0.977 86 Q CA 1.927 57.569 55.803 -0.267 0.000 0.850 86 Q CB -0.717 27.884 28.738 -0.229 0.000 0.901 86 Q HN 0.630 nan 8.270 nan 0.000 0.429 87 S N 0.953 116.537 115.700 -0.192 0.000 2.355 87 S HA -0.145 4.328 4.470 0.006 0.000 0.222 87 S C 1.412 175.874 174.600 -0.230 0.000 1.031 87 S CA 1.309 59.402 58.200 -0.178 0.000 0.993 87 S CB -0.054 63.065 63.200 -0.136 0.000 0.859 87 S HN 0.233 nan 8.310 nan 0.000 0.453 88 D N 0.991 121.186 120.400 -0.342 0.000 2.144 88 D HA -0.071 4.573 4.640 0.006 0.000 0.199 88 D C 1.949 177.525 176.300 -1.208 0.000 0.984 88 D CA 1.044 54.621 54.000 -0.705 0.000 0.834 88 D CB -0.378 39.944 40.800 -0.797 0.000 0.955 88 D HN 0.451 nan 8.370 nan 0.000 0.465 89 M N 0.362 119.461 119.600 -0.836 0.000 2.195 89 M HA -0.176 4.307 4.480 0.006 0.000 0.260 89 M C 1.857 177.927 176.300 -0.384 0.000 1.066 89 M CA 1.328 56.338 55.300 -0.484 0.000 1.089 89 M CB -0.056 32.432 32.600 -0.186 0.000 1.377 89 M HN -0.059 nan 8.290 nan 0.000 0.411 90 K N -0.955 119.200 120.400 -0.407 0.000 2.283 90 K HA -0.130 4.193 4.320 0.006 0.000 0.202 90 K C 1.013 177.318 176.600 -0.492 0.000 1.048 90 K CA 1.065 57.104 56.287 -0.415 0.000 0.948 90 K CB -0.196 32.023 32.500 -0.468 0.000 0.742 90 K HN 0.538 nan 8.250 nan 0.000 0.458 91 H N -1.765 117.082 119.070 -0.371 0.000 2.551 91 H HA 0.080 4.640 4.556 0.007 0.000 0.271 91 H C -0.161 175.068 175.328 -0.164 0.000 0.984 91 H CA -0.225 55.669 56.048 -0.257 0.000 1.164 91 H CB 0.296 29.899 29.762 -0.265 0.000 1.437 91 H HN 0.064 nan 8.280 nan 0.000 0.550 92 W N 2.068 123.271 121.300 -0.161 0.000 2.438 92 W HA 0.255 4.920 4.660 0.009 0.000 0.324 92 W C -1.681 174.609 176.519 -0.381 0.000 1.119 92 W CA -2.921 54.150 57.345 -0.458 0.000 1.221 92 W CB 0.658 29.375 29.460 -1.237 0.000 1.253 92 W HN 0.005 nan 8.180 nan 0.000 0.555 93 P HA -0.002 nan 4.420 nan 0.000 0.245 93 P C -0.113 177.327 177.300 0.232 0.000 1.206 93 P CA 0.414 63.618 63.100 0.173 0.000 0.781 93 P CB 0.041 31.894 31.700 0.256 0.000 0.994 94 F N -1.004 119.064 119.950 0.196 0.000 2.397 94 F HA 0.757 5.287 4.527 0.006 0.000 0.331 94 F C 0.674 176.546 175.800 0.120 0.000 1.090 94 F CA -2.042 56.034 58.000 0.126 0.000 1.065 94 F CB -0.076 38.916 39.000 -0.014 0.000 1.184 94 F HN -0.273 nan 8.300 nan 0.000 0.499 95 R N 1.394 122.052 120.500 0.262 0.000 2.438 95 R HA 0.632 4.976 4.340 0.006 0.000 0.287 95 R C -1.159 175.296 176.300 0.259 0.000 1.077 95 R CA -0.371 55.837 56.100 0.180 0.000 1.034 95 R CB 0.169 30.533 30.300 0.107 0.000 0.993 95 R HN 0.772 nan 8.270 nan 0.000 0.459 96 V N 3.367 123.435 119.914 0.256 0.000 2.495 96 V HA 0.654 4.777 4.120 0.006 0.000 0.298 96 V C 0.400 176.691 176.094 0.329 0.000 1.031 96 V CA -0.385 62.104 62.300 0.315 0.000 0.871 96 V CB 1.328 33.396 31.823 0.408 0.000 0.988 96 V HN 0.956 nan 8.190 nan 0.000 0.432 97 V N 1.726 121.759 119.914 0.199 0.000 3.158 97 V HA 0.842 4.966 4.120 0.006 0.000 0.315 97 V C -0.203 175.740 176.094 -0.251 0.000 1.148 97 V CA -0.675 61.615 62.300 -0.018 0.000 1.042 97 V CB 2.215 33.983 31.823 -0.092 0.000 1.101 97 V HN 0.743 nan 8.190 nan 0.000 0.448 98 S N 0.485 115.765 115.700 -0.700 0.000 2.451 98 S HA 0.587 5.061 4.470 0.006 0.000 0.301 98 S C -0.641 173.773 174.600 -0.310 0.000 1.116 98 S CA -0.371 57.400 58.200 -0.715 0.000 1.093 98 S CB 0.763 63.233 63.200 -1.217 0.000 1.017 98 S HN 1.032 nan 8.310 nan 0.000 0.482 99 E N 3.100 123.217 120.200 -0.137 0.000 2.279 99 E HA 0.513 4.867 4.350 0.006 0.000 0.252 99 E C 0.293 176.902 176.600 0.016 0.000 0.894 99 E CA -0.117 56.248 56.400 -0.059 0.000 0.785 99 E CB 0.523 30.202 29.700 -0.036 0.000 1.237 99 E HN 0.985 nan 8.360 nan 0.000 0.418 100 G N 3.180 111.973 108.800 -0.012 0.000 2.273 100 G HA2 -0.225 3.738 3.960 0.006 0.000 0.280 100 G HA3 -0.225 3.738 3.960 0.006 0.000 0.280 100 G C 0.937 175.855 174.900 0.030 0.000 1.047 100 G CA 0.409 45.518 45.100 0.014 0.000 0.869 100 G HN 1.557 nan 8.290 nan 0.000 0.502 101 G N -1.482 107.329 108.800 0.019 0.000 2.189 101 G HA2 -0.320 3.644 3.960 0.006 0.000 0.267 101 G HA3 -0.320 3.644 3.960 0.006 0.000 0.267 101 G C 0.435 175.417 174.900 0.137 0.000 0.975 101 G CA 1.332 46.476 45.100 0.073 0.000 0.644 101 G HN 1.007 nan 8.290 nan 0.000 0.537 102 K N 1.491 121.971 120.400 0.133 0.000 2.159 102 K HA 0.469 4.793 4.320 0.006 0.000 0.266 102 K C -2.421 174.326 176.600 0.246 0.000 0.975 102 K CA -2.028 54.377 56.287 0.197 0.000 0.865 102 K CB 1.991 34.622 32.500 0.219 0.000 1.087 102 K HN 0.013 nan 8.250 nan 0.000 0.446 103 P HA 0.085 nan 4.420 nan 0.000 0.271 103 P C -1.178 176.254 177.300 0.219 0.000 1.216 103 P CA -0.031 63.274 63.100 0.343 0.000 0.776 103 P CB 0.735 32.635 31.700 0.333 0.000 0.881 104 K N 0.973 121.441 120.400 0.114 0.000 2.435 104 K HA 0.498 4.821 4.320 0.006 0.000 0.251 104 K C -0.478 176.141 176.600 0.031 0.000 0.954 104 K CA -1.218 55.054 56.287 -0.025 0.000 0.820 104 K CB 2.441 34.788 32.500 -0.256 0.000 1.292 104 K HN 0.269 nan 8.250 nan 0.000 0.436 105 V N -0.832 119.085 119.914 0.005 0.000 2.644 105 V HA 0.553 4.677 4.120 0.006 0.000 0.295 105 V C -0.278 175.804 176.094 -0.020 0.000 1.053 105 V CA -0.740 61.583 62.300 0.037 0.000 0.987 105 V CB 1.344 33.126 31.823 -0.069 0.000 1.006 105 V HN 0.775 nan 8.190 nan 0.000 0.472 106 R N 2.970 123.481 120.500 0.019 0.000 2.480 106 R HA 0.791 5.135 4.340 0.006 0.000 0.306 106 R C -1.066 175.229 176.300 -0.008 0.000 0.958 106 R CA -0.359 55.715 56.100 -0.044 0.000 0.861 106 R CB 1.912 32.195 30.300 -0.029 0.000 1.171 106 R HN 1.106 nan 8.270 nan 0.000 0.445 107 V N 0.392 120.261 119.914 -0.075 0.000 3.181 107 V HA 0.579 4.703 4.120 0.006 0.000 0.308 107 V C -1.035 175.049 176.094 -0.017 0.000 1.214 107 V CA -1.209 61.075 62.300 -0.026 0.000 1.053 107 V CB 1.691 33.446 31.823 -0.114 0.000 1.069 107 V HN 0.882 nan 8.190 nan 0.000 0.441 108 C N 3.173 122.517 119.300 0.074 0.000 2.285 108 C HA 0.795 5.259 4.460 0.006 0.000 0.335 108 C C -0.981 174.148 174.990 0.232 0.000 1.267 108 C CA -0.226 58.858 59.018 0.110 0.000 1.762 108 C CB -0.379 27.428 27.740 0.113 0.000 2.365 108 C HN 1.006 nan 8.230 nan 0.000 0.527 109 Y N 5.828 126.162 120.300 0.057 0.000 2.346 109 Y HA 0.510 5.064 4.550 0.007 0.000 0.332 109 Y C 0.623 176.584 175.900 0.102 0.000 0.985 109 Y CA -1.197 56.989 58.100 0.144 0.000 1.112 109 Y CB 0.544 39.110 38.460 0.176 0.000 1.170 109 Y HN 0.900 nan 8.280 nan 0.000 0.447 110 R N 3.968 124.449 120.500 -0.033 0.000 3.422 110 R HA -0.211 4.133 4.340 0.006 0.000 0.267 110 R C 1.016 177.282 176.300 -0.057 0.000 1.074 110 R CA 1.023 57.031 56.100 -0.152 0.000 0.718 110 R CB -1.865 28.205 30.300 -0.383 0.000 1.157 110 R HN 1.446 nan 8.270 nan 0.000 0.440 111 G N -0.653 108.158 108.800 0.017 0.000 2.196 111 G HA2 -0.361 3.602 3.960 0.006 0.000 0.268 111 G HA3 -0.361 3.602 3.960 0.006 0.000 0.268 111 G C 0.024 174.927 174.900 0.005 0.000 0.975 111 G CA 0.955 46.065 45.100 0.017 0.000 0.648 111 G HN 0.533 nan 8.290 nan 0.000 0.538 112 E N 0.077 120.276 120.200 -0.001 0.000 2.207 112 E HA 0.396 4.750 4.350 0.006 0.000 0.270 112 E C -1.163 175.431 176.600 -0.010 0.000 0.927 112 E CA -0.842 55.548 56.400 -0.016 0.000 0.799 112 E CB 1.185 30.861 29.700 -0.040 0.000 1.172 112 E HN 0.150 nan 8.360 nan 0.000 0.404 113 D N 2.293 122.669 120.400 -0.041 0.000 2.325 113 D HA 0.102 4.746 4.640 0.006 0.000 0.251 113 D C -0.898 175.323 176.300 -0.131 0.000 1.196 113 D CA 0.141 54.100 54.000 -0.068 0.000 0.866 113 D CB 0.367 41.127 40.800 -0.066 0.000 1.101 113 D HN -0.027 nan 8.370 nan 0.000 0.476 114 K N 1.677 121.960 120.400 -0.195 0.000 2.385 114 K HA 0.539 4.863 4.320 0.006 0.000 0.248 114 K C -0.460 175.830 176.600 -0.518 0.000 0.955 114 K CA -0.814 55.234 56.287 -0.398 0.000 0.816 114 K CB 1.766 33.973 32.500 -0.488 0.000 1.250 114 K HN 0.485 nan 8.250 nan 0.000 0.434 115 T N -1.281 112.867 114.554 -0.677 0.000 2.863 115 T HA 0.789 5.143 4.350 0.006 0.000 0.285 115 T C -0.551 173.637 174.700 -0.853 0.000 1.009 115 T CA -0.648 61.099 62.100 -0.587 0.000 0.989 115 T CB 0.461 69.088 68.868 -0.401 0.000 1.004 115 T HN 0.319 nan 8.240 nan 0.000 0.455 116 F N 0.786 120.557 119.950 -0.298 0.000 2.578 116 F HA 0.529 5.059 4.527 0.006 0.000 0.311 116 F C -0.551 175.099 175.800 -0.249 0.000 1.094 116 F CA -1.342 56.504 58.000 -0.257 0.000 0.923 116 F CB 1.644 40.542 39.000 -0.170 0.000 1.230 116 F HN 0.553 nan 8.300 nan 0.000 0.450 117 Y N 2.531 122.920 120.300 0.148 0.000 2.357 117 Y HA 0.178 4.731 4.550 0.005 0.000 0.340 117 Y C -1.442 174.492 175.900 0.056 0.000 1.260 117 Y CA -1.568 56.579 58.100 0.078 0.000 1.425 117 Y CB 0.054 38.547 38.460 0.055 0.000 1.326 117 Y HN 0.360 nan 8.280 nan 0.000 0.580 118 P HA -0.202 nan 4.420 nan 0.000 0.216 118 P C 1.033 178.374 177.300 0.068 0.000 1.150 118 P CA 1.866 65.013 63.100 0.079 0.000 0.837 118 P CB 0.211 31.954 31.700 0.071 0.000 0.786 119 E N 0.467 120.728 120.200 0.102 0.000 2.268 119 E HA -0.182 4.171 4.350 0.006 0.000 0.195 119 E C 1.576 178.216 176.600 0.068 0.000 0.995 119 E CA 1.100 57.538 56.400 0.065 0.000 0.836 119 E CB -0.844 28.878 29.700 0.038 0.000 0.763 119 E HN 0.396 nan 8.360 nan 0.000 0.491 120 E N 0.598 120.871 120.200 0.123 0.000 2.072 120 E HA -0.073 4.281 4.350 0.006 0.000 0.190 120 E C 2.187 178.770 176.600 -0.029 0.000 0.982 120 E CA 0.601 57.057 56.400 0.093 0.000 0.803 120 E CB 0.029 29.866 29.700 0.228 0.000 0.755 120 E HN 0.186 nan 8.360 nan 0.000 0.453 121 I N 1.144 121.681 120.570 -0.055 0.000 2.142 121 I HA -0.232 3.941 4.170 0.006 0.000 0.240 121 I C 2.320 178.372 176.117 -0.108 0.000 1.078 121 I CA 1.262 62.481 61.300 -0.136 0.000 1.343 121 I CB -1.212 36.695 38.000 -0.155 0.000 1.046 121 I HN -0.006 nan 8.210 nan 0.000 0.405 122 S N 1.112 116.776 115.700 -0.060 0.000 2.400 122 S HA -0.161 4.313 4.470 0.006 0.000 0.232 122 S C 2.145 176.723 174.600 -0.037 0.000 1.025 122 S CA 1.660 59.836 58.200 -0.040 0.000 0.993 122 S CB -0.343 62.854 63.200 -0.004 0.000 0.808 122 S HN 0.672 nan 8.310 nan 0.000 0.478 123 S N 1.522 117.204 115.700 -0.030 0.000 2.419 123 S HA -0.047 4.426 4.470 0.006 0.000 0.233 123 S C 1.796 176.366 174.600 -0.050 0.000 1.016 123 S CA 0.983 59.167 58.200 -0.027 0.000 0.974 123 S CB -0.494 62.702 63.200 -0.007 0.000 0.786 123 S HN 0.449 nan 8.310 nan 0.000 0.492 124 M N 0.899 120.448 119.600 -0.086 0.000 2.175 124 M HA 0.000 4.484 4.480 0.006 0.000 0.264 124 M C 2.238 178.477 176.300 -0.102 0.000 1.063 124 M CA 1.144 56.374 55.300 -0.117 0.000 1.119 124 M CB -0.543 31.939 32.600 -0.196 0.000 1.377 124 M HN 0.224 nan 8.290 nan 0.000 0.415 125 V N 0.764 120.623 119.914 -0.092 0.000 2.307 125 V HA -0.235 3.889 4.120 0.006 0.000 0.245 125 V C 2.267 178.334 176.094 -0.045 0.000 1.045 125 V CA 1.597 63.856 62.300 -0.069 0.000 1.024 125 V CB -0.634 31.154 31.823 -0.058 0.000 0.651 125 V HN 0.455 nan 8.190 nan 0.000 0.449 126 L N -0.260 120.941 121.223 -0.037 0.000 2.093 126 L HA -0.134 4.209 4.340 0.006 0.000 0.208 126 L C 2.624 179.479 176.870 -0.025 0.000 1.085 126 L CA 1.444 56.269 54.840 -0.025 0.000 0.755 126 L CB -0.611 41.437 42.059 -0.018 0.000 0.904 126 L HN 0.295 nan 8.230 nan 0.000 0.435 127 S N -0.273 115.408 115.700 -0.032 0.000 2.370 127 S HA -0.237 4.237 4.470 0.006 0.000 0.226 127 S C 1.963 176.546 174.600 -0.028 0.000 1.033 127 S CA 1.455 59.638 58.200 -0.029 0.000 1.011 127 S CB -0.162 63.017 63.200 -0.034 0.000 0.852 127 S HN 0.330 nan 8.310 nan 0.000 0.457 128 K N 0.655 121.033 120.400 -0.038 0.000 2.026 128 K HA -0.093 4.230 4.320 0.006 0.000 0.208 128 K C 2.094 178.682 176.600 -0.020 0.000 1.048 128 K CA 1.316 57.583 56.287 -0.033 0.000 0.929 128 K CB -0.158 32.315 32.500 -0.046 0.000 0.713 128 K HN 0.179 nan 8.250 nan 0.000 0.439 129 M N 1.375 120.963 119.600 -0.019 0.000 2.080 129 M HA -0.180 4.304 4.480 0.006 0.000 0.260 129 M C 2.154 178.451 176.300 -0.006 0.000 1.068 129 M CA 1.710 57.002 55.300 -0.012 0.000 1.109 129 M CB -1.105 31.487 32.600 -0.012 0.000 1.342 129 M HN 0.176 nan 8.290 nan 0.000 0.405 130 K N 0.762 121.158 120.400 -0.006 0.000 2.044 130 K HA -0.208 4.116 4.320 0.006 0.000 0.210 130 K C 1.771 178.376 176.600 0.009 0.000 1.049 130 K CA 1.985 58.272 56.287 0.001 0.000 0.927 130 K CB -0.090 32.406 32.500 -0.006 0.000 0.713 130 K HN 0.428 nan 8.250 nan 0.000 0.443 131 E N -0.372 119.830 120.200 0.004 0.000 2.106 131 E HA -0.116 4.238 4.350 0.006 0.000 0.192 131 E C 1.992 178.605 176.600 0.022 0.000 0.984 131 E CA 1.520 57.926 56.400 0.010 0.000 0.806 131 E CB -0.023 29.678 29.700 0.001 0.000 0.750 131 E HN 0.401 nan 8.360 nan 0.000 0.458 132 T N 1.089 115.653 114.554 0.017 0.000 2.684 132 T HA -0.212 4.142 4.350 0.006 0.000 0.267 132 T C 2.018 176.750 174.700 0.053 0.000 1.036 132 T CA 1.421 63.536 62.100 0.025 0.000 1.148 132 T CB -0.237 68.633 68.868 0.004 0.000 0.863 132 T HN 0.265 nan 8.240 nan 0.000 0.436 133 A N 1.430 124.276 122.820 0.043 0.000 1.873 133 A HA -0.113 4.210 4.320 0.006 0.000 0.215 133 A C 2.194 179.847 177.584 0.115 0.000 1.186 133 A CA 1.638 53.720 52.037 0.074 0.000 0.616 133 A CB -0.573 18.453 19.000 0.044 0.000 0.823 133 A HN 0.571 nan 8.150 nan 0.000 0.442 134 E N -0.179 120.064 120.200 0.071 0.000 2.085 134 E HA -0.156 4.198 4.350 0.006 0.000 0.194 134 E C 2.295 178.931 176.600 0.060 0.000 0.994 134 E CA 1.047 57.481 56.400 0.057 0.000 0.801 134 E CB -0.306 29.413 29.700 0.032 0.000 0.743 134 E HN 0.626 nan 8.360 nan 0.000 0.453 135 A N 0.688 123.548 122.820 0.068 0.000 1.902 135 A HA -0.224 4.100 4.320 0.006 0.000 0.217 135 A C 2.046 179.676 177.584 0.078 0.000 1.181 135 A CA 1.480 53.552 52.037 0.060 0.000 0.623 135 A CB -0.772 18.264 19.000 0.059 0.000 0.818 135 A HN 0.418 nan 8.150 nan 0.000 0.443 136 Y N 0.371 120.670 120.300 -0.002 0.000 2.163 136 Y HA -0.104 4.450 4.550 0.007 0.000 0.288 136 Y C 1.914 177.812 175.900 -0.002 0.000 1.136 136 Y CA 1.958 60.057 58.100 -0.001 0.000 1.147 136 Y CB -0.220 38.239 38.460 -0.000 0.000 0.987 136 Y HN 0.192 nan 8.280 nan 0.000 0.509 137 L N -0.579 120.673 121.223 0.048 0.000 2.240 137 L HA 0.093 4.436 4.340 0.006 0.000 0.211 137 L C 1.759 178.589 176.870 -0.068 0.000 1.106 137 L CA 0.804 55.624 54.840 -0.032 0.000 0.793 137 L CB -0.837 41.272 42.059 0.084 0.000 0.927 137 L HN 0.503 nan 8.230 nan 0.000 0.446 138 G N 0.977 109.753 108.800 -0.039 0.000 2.221 138 G HA2 -0.265 3.698 3.960 0.006 0.000 0.265 138 G HA3 -0.265 3.698 3.960 0.006 0.000 0.265 138 G C 0.027 174.917 174.900 -0.016 0.000 1.041 138 G CA 0.675 45.754 45.100 -0.034 0.000 0.807 138 G HN 0.568 nan 8.290 nan 0.000 0.502 139 Q N -2.283 117.518 119.800 0.001 0.000 2.575 139 Q HA 0.669 5.013 4.340 0.006 0.000 0.290 139 Q C -3.341 172.670 176.000 0.019 0.000 0.963 139 Q CA -2.262 53.545 55.803 0.007 0.000 0.783 139 Q CB 1.092 29.833 28.738 0.005 0.000 1.467 139 Q HN 0.083 nan 8.270 nan 0.000 0.402 140 P HA 0.108 nan 4.420 nan 0.000 0.268 140 P C -1.087 176.231 177.300 0.030 0.000 1.205 140 P CA -0.147 62.964 63.100 0.019 0.000 0.771 140 P CB 0.663 32.372 31.700 0.015 0.000 0.858 141 V N 4.171 124.100 119.914 0.026 0.000 2.409 141 V HA 0.213 4.336 4.120 0.006 0.000 0.291 141 V C 0.772 176.868 176.094 0.004 0.000 1.020 141 V CA -0.042 62.279 62.300 0.035 0.000 0.848 141 V CB 1.724 33.569 31.823 0.037 0.000 0.990 141 V HN 0.380 nan 8.190 nan 0.000 0.430 142 K N 1.734 122.131 120.400 -0.005 0.000 2.491 142 K HA 0.316 4.640 4.320 0.006 0.000 0.211 142 K C -0.140 176.241 176.600 -0.364 0.000 1.210 142 K CA -0.056 56.132 56.287 -0.165 0.000 1.003 142 K CB 0.591 32.971 32.500 -0.200 0.000 1.009 142 K HN 0.899 nan 8.250 nan 0.000 0.577 143 H N -0.526 118.548 119.070 0.006 0.000 2.572 143 H HA 0.776 5.336 4.556 0.006 0.000 0.359 143 H C -0.609 174.723 175.328 0.005 0.000 1.134 143 H CA -0.196 55.856 56.048 0.006 0.000 1.187 143 H CB 2.065 31.831 29.762 0.007 0.000 1.597 143 H HN 0.297 nan 8.280 nan 0.000 0.524 144 A N 1.954 124.836 122.820 0.104 0.000 2.549 144 A HA 0.592 4.916 4.320 0.006 0.000 0.297 144 A C -1.318 176.294 177.584 0.046 0.000 1.061 144 A CA -0.651 51.421 52.037 0.058 0.000 0.690 144 A CB 1.244 20.259 19.000 0.024 0.000 1.287 144 A HN 0.465 nan 8.150 nan 0.000 0.402 145 V N 2.447 122.378 119.914 0.028 0.000 2.439 145 V HA 0.454 4.578 4.120 0.006 0.000 0.282 145 V C -0.251 175.841 176.094 -0.004 0.000 1.039 145 V CA -0.066 62.240 62.300 0.009 0.000 0.913 145 V CB 1.124 32.947 31.823 -0.001 0.000 0.983 145 V HN 0.653 nan 8.190 nan 0.000 0.460 146 I N 4.060 124.624 120.570 -0.010 0.000 2.509 146 I HA 0.457 4.631 4.170 0.006 0.000 0.293 146 I C 0.400 176.493 176.117 -0.039 0.000 1.020 146 I CA -0.421 60.867 61.300 -0.019 0.000 1.088 146 I CB 2.413 40.409 38.000 -0.007 0.000 1.267 146 I HN 0.687 nan 8.210 nan 0.000 0.430 147 T N 3.100 117.617 114.554 -0.061 0.000 2.934 147 T HA 0.779 5.133 4.350 0.006 0.000 0.283 147 T C -0.210 174.397 174.700 -0.155 0.000 1.005 147 T CA -0.631 61.407 62.100 -0.103 0.000 1.041 147 T CB 1.907 70.710 68.868 -0.109 0.000 1.042 147 T HN 0.504 nan 8.240 nan 0.000 0.505 148 V N -2.555 117.217 119.914 -0.237 0.000 3.159 148 V HA 0.791 4.914 4.120 0.006 0.000 0.308 148 V C -3.262 172.478 176.094 -0.590 0.000 1.190 148 V CA -3.257 58.762 62.300 -0.469 0.000 1.037 148 V CB 1.417 33.019 31.823 -0.368 0.000 1.060 148 V HN 0.704 nan 8.190 nan 0.000 0.437 149 P HA 0.324 nan 4.420 nan 0.000 0.271 149 P C 0.705 177.601 177.300 -0.673 0.000 1.218 149 P CA 0.522 63.084 63.100 -0.897 0.000 0.780 149 P CB 1.031 31.845 31.700 -1.477 0.000 0.901 150 A N 2.875 125.449 122.820 -0.411 0.000 1.978 150 A HA -0.223 4.100 4.320 0.006 0.000 0.220 150 A C 1.592 179.128 177.584 -0.080 0.000 1.170 150 A CA 1.793 53.723 52.037 -0.178 0.000 0.636 150 A CB -1.710 17.248 19.000 -0.070 0.000 0.810 150 A HN 0.753 nan 8.150 nan 0.000 0.448 151 Y N -3.817 116.508 120.300 0.042 0.000 2.546 151 Y HA 0.446 5.002 4.550 0.010 0.000 0.287 151 Y C 0.303 176.334 175.900 0.218 0.000 1.158 151 Y CA -1.722 56.439 58.100 0.101 0.000 1.307 151 Y CB -0.760 37.749 38.460 0.081 0.000 1.036 151 Y HN 0.061 nan 8.280 nan 0.000 0.532 152 F N 4.237 124.070 119.950 -0.195 0.000 2.607 152 F HA 0.056 4.586 4.527 0.004 0.000 0.374 152 F C 0.797 176.599 175.800 0.005 0.000 1.104 152 F CA -0.906 57.055 58.000 -0.065 0.000 1.296 152 F CB -0.024 38.892 39.000 -0.139 0.000 1.085 152 F HN 0.329 nan 8.300 nan 0.000 0.584 153 N N 1.060 119.817 118.700 0.096 0.000 2.476 153 N HA 0.105 4.849 4.740 0.006 0.000 0.287 153 N C 0.439 175.962 175.510 0.020 0.000 1.262 153 N CA -0.419 52.660 53.050 0.049 0.000 0.980 153 N CB 0.032 38.530 38.487 0.018 0.000 1.163 153 N HN 0.437 nan 8.380 nan 0.000 0.592 154 D N -1.365 119.042 120.400 0.013 0.000 2.144 154 D HA -0.137 4.507 4.640 0.006 0.000 0.200 154 D C 1.683 177.976 176.300 -0.012 0.000 0.978 154 D CA 1.697 55.703 54.000 0.010 0.000 0.833 154 D CB -0.065 40.740 40.800 0.009 0.000 0.961 154 D HN 0.604 nan 8.370 nan 0.000 0.470 155 S N -0.699 114.980 115.700 -0.035 0.000 2.414 155 S HA -0.136 4.337 4.470 0.006 0.000 0.227 155 S C 1.887 176.433 174.600 -0.091 0.000 1.022 155 S CA 0.631 58.800 58.200 -0.052 0.000 0.958 155 S CB -0.278 62.893 63.200 -0.048 0.000 0.797 155 S HN 0.235 nan 8.310 nan 0.000 0.493 156 Q N 0.766 120.466 119.800 -0.168 0.000 2.124 156 Q HA 0.002 4.346 4.340 0.006 0.000 0.202 156 Q C 2.530 178.479 176.000 -0.085 0.000 0.977 156 Q CA 1.457 57.064 55.803 -0.325 0.000 0.850 156 Q CB -0.159 28.038 28.738 -0.902 0.000 0.901 156 Q HN 0.587 nan 8.270 nan 0.000 0.429 157 R N -0.000 120.517 120.500 0.029 0.000 2.075 157 R HA -0.116 4.227 4.340 0.006 0.000 0.232 157 R C 2.357 178.687 176.300 0.049 0.000 1.126 157 R CA 0.993 57.153 56.100 0.100 0.000 0.963 157 R CB -0.057 30.294 30.300 0.084 0.000 0.858 157 R HN 0.208 nan 8.270 nan 0.000 0.435 158 Q N 0.152 119.960 119.800 0.013 0.000 2.079 158 Q HA -0.049 4.295 4.340 0.006 0.000 0.200 158 Q C 2.128 178.127 176.000 -0.002 0.000 0.974 158 Q CA 1.752 57.556 55.803 0.002 0.000 0.840 158 Q CB -0.166 28.566 28.738 -0.011 0.000 0.898 158 Q HN 0.346 nan 8.270 nan 0.000 0.430 159 A N -0.056 122.755 122.820 -0.014 0.000 1.969 159 A HA -0.127 4.196 4.320 0.006 0.000 0.218 159 A C 2.273 179.866 177.584 0.015 0.000 1.169 159 A CA 1.845 53.872 52.037 -0.016 0.000 0.635 159 A CB -0.596 18.381 19.000 -0.038 0.000 0.810 159 A HN 0.377 nan 8.150 nan 0.000 0.445 160 T N -0.378 114.204 114.554 0.047 0.000 2.777 160 T HA -0.116 4.238 4.350 0.006 0.000 0.266 160 T C 1.966 176.689 174.700 0.038 0.000 1.040 160 T CA 1.542 63.684 62.100 0.070 0.000 1.141 160 T CB -0.157 68.788 68.868 0.129 0.000 0.868 160 T HN 0.611 nan 8.240 nan 0.000 0.444 161 K N 0.874 121.292 120.400 0.030 0.000 2.103 161 K HA -0.183 4.141 4.320 0.006 0.000 0.207 161 K C 1.637 178.241 176.600 0.008 0.000 1.048 161 K CA 1.684 57.981 56.287 0.017 0.000 0.930 161 K CB -0.108 32.401 32.500 0.015 0.000 0.716 161 K HN 0.182 nan 8.250 nan 0.000 0.444 162 D N 0.505 120.907 120.400 0.004 0.000 2.117 162 D HA -0.133 4.511 4.640 0.006 0.000 0.197 162 D C 1.812 178.114 176.300 0.004 0.000 0.987 162 D CA 1.303 55.301 54.000 -0.003 0.000 0.829 162 D CB -0.291 40.499 40.800 -0.015 0.000 0.961 162 D HN 0.358 nan 8.370 nan 0.000 0.460 163 A N 0.979 123.805 122.820 0.010 0.000 1.908 163 A HA -0.090 4.234 4.320 0.006 0.000 0.218 163 A C 2.411 179.997 177.584 0.004 0.000 1.181 163 A CA 2.283 54.327 52.037 0.012 0.000 0.627 163 A CB -1.224 17.786 19.000 0.017 0.000 0.818 163 A HN 0.311 nan 8.150 nan 0.000 0.445 164 G N -0.586 108.216 108.800 0.003 0.000 2.446 164 G HA2 -0.040 3.924 3.960 0.006 0.000 0.217 164 G HA3 -0.040 3.924 3.960 0.006 0.000 0.217 164 G C 1.771 176.666 174.900 -0.010 0.000 1.168 164 G CA 1.647 46.745 45.100 -0.004 0.000 0.771 164 G HN 0.855 nan 8.290 nan 0.000 0.551 165 A N 0.721 123.537 122.820 -0.007 0.000 1.902 165 A HA 0.061 4.384 4.320 0.006 0.000 0.217 165 A C 2.393 179.973 177.584 -0.007 0.000 1.181 165 A CA 1.315 53.346 52.037 -0.011 0.000 0.623 165 A CB -0.371 18.624 19.000 -0.008 0.000 0.818 165 A HN 0.377 nan 8.150 nan 0.000 0.443 166 I N -0.199 120.372 120.570 0.002 0.000 2.454 166 I HA -0.243 3.931 4.170 0.006 0.000 0.254 166 I C 2.517 178.637 176.117 0.004 0.000 1.156 166 I CA 1.029 62.336 61.300 0.011 0.000 1.433 166 I CB -0.105 37.909 38.000 0.024 0.000 1.082 166 I HN 0.337 nan 8.210 nan 0.000 0.432 167 A N 0.204 123.021 122.820 -0.005 0.000 2.251 167 A HA 0.358 4.682 4.320 0.006 0.000 0.209 167 A C 1.773 179.348 177.584 -0.016 0.000 1.187 167 A CA 0.673 52.703 52.037 -0.011 0.000 0.823 167 A CB -0.545 18.445 19.000 -0.016 0.000 0.846 167 A HN 0.550 nan 8.150 nan 0.000 0.486 168 G N -1.217 107.571 108.800 -0.020 0.000 2.132 168 G HA2 -0.189 3.774 3.960 0.006 0.000 0.234 168 G HA3 -0.189 3.774 3.960 0.006 0.000 0.234 168 G C -0.079 174.789 174.900 -0.054 0.000 0.989 168 G CA 0.238 45.319 45.100 -0.031 0.000 0.676 168 G HN 0.428 nan 8.290 nan 0.000 0.522 169 L N 0.750 121.943 121.223 -0.050 0.000 2.295 169 L HA 0.397 4.741 4.340 0.006 0.000 0.285 169 L C 0.650 177.471 176.870 -0.082 0.000 1.035 169 L CA -0.885 53.912 54.840 -0.071 0.000 0.806 169 L CB 1.473 43.508 42.059 -0.039 0.000 1.214 169 L HN 0.240 nan 8.230 nan 0.000 0.426 170 N N 2.650 121.259 118.700 -0.151 0.000 2.401 170 N HA 0.116 4.860 4.740 0.006 0.000 0.255 170 N C -0.948 174.549 175.510 -0.022 0.000 1.110 170 N CA -0.415 52.568 53.050 -0.113 0.000 0.949 170 N CB 1.179 39.527 38.487 -0.231 0.000 1.110 170 N HN 0.257 nan 8.380 nan 0.000 0.490 171 V N 6.393 126.312 119.914 0.008 0.000 2.405 171 V HA 0.054 4.178 4.120 0.006 0.000 0.264 171 V C 1.725 177.850 176.094 0.051 0.000 1.048 171 V CA -0.213 62.104 62.300 0.028 0.000 0.966 171 V CB 0.990 32.822 31.823 0.016 0.000 1.015 171 V HN 0.676 nan 8.190 nan 0.000 0.477 172 L N 3.880 125.145 121.223 0.071 0.000 2.093 172 L HA 0.108 4.452 4.340 0.006 0.000 0.208 172 L C 1.245 178.138 176.870 0.038 0.000 1.085 172 L CA 1.266 56.147 54.840 0.068 0.000 0.755 172 L CB -0.113 41.986 42.059 0.066 0.000 0.904 172 L HN 0.643 nan 8.230 nan 0.000 0.435 173 R N -0.531 119.984 120.500 0.026 0.000 2.725 173 R HA 0.291 4.635 4.340 0.006 0.000 0.254 173 R C -1.837 174.465 176.300 0.003 0.000 1.076 173 R CA -0.621 55.487 56.100 0.013 0.000 0.940 173 R CB 1.395 31.700 30.300 0.007 0.000 1.260 173 R HN -0.190 nan 8.270 nan 0.000 0.466 174 I N 6.308 126.878 120.570 -0.001 0.000 2.312 174 I HA 0.348 4.522 4.170 0.006 0.000 0.290 174 I C 0.454 176.553 176.117 -0.031 0.000 1.008 174 I CA -0.468 60.826 61.300 -0.010 0.000 1.226 174 I CB 0.780 38.785 38.000 0.008 0.000 1.371 174 I HN 0.544 nan 8.210 nan 0.000 0.468 175 I N 4.271 124.807 120.570 -0.057 0.000 2.846 175 I HA 0.575 4.749 4.170 0.006 0.000 0.307 175 I C -0.139 175.903 176.117 -0.125 0.000 1.053 175 I CA -0.880 60.366 61.300 -0.089 0.000 1.050 175 I CB 1.851 39.791 38.000 -0.101 0.000 1.239 175 I HN 0.272 nan 8.210 nan 0.000 0.439 176 N N 3.197 121.807 118.700 -0.151 0.000 2.520 176 N HA 0.086 4.829 4.740 0.006 0.000 0.273 176 N C 0.461 175.861 175.510 -0.183 0.000 1.155 176 N CA -0.060 52.884 53.050 -0.177 0.000 0.967 176 N CB 1.394 39.784 38.487 -0.162 0.000 1.092 176 N HN 0.734 nan 8.380 nan 0.000 0.457 177 E N 2.091 122.177 120.200 -0.191 0.000 2.070 177 E HA -0.190 4.164 4.350 0.006 0.000 0.197 177 E C -0.764 175.765 176.600 -0.118 0.000 1.004 177 E CA 1.406 57.714 56.400 -0.152 0.000 0.805 177 E CB -0.579 29.021 29.700 -0.166 0.000 0.744 177 E HN 0.588 nan 8.360 nan 0.000 0.451 178 P HA -0.110 nan 4.420 nan 0.000 0.218 178 P C 1.114 178.350 177.300 -0.106 0.000 1.149 178 P CA 1.390 64.445 63.100 -0.075 0.000 0.817 178 P CB 0.032 31.700 31.700 -0.054 0.000 0.785 179 T N 0.097 114.518 114.554 -0.221 0.000 2.812 179 T HA -0.008 4.345 4.350 0.006 0.000 0.264 179 T C 2.077 176.569 174.700 -0.347 0.000 1.042 179 T CA 1.496 63.309 62.100 -0.479 0.000 1.140 179 T CB -0.724 67.740 68.868 -0.673 0.000 0.870 179 T HN 0.067 nan 8.240 nan 0.000 0.445 180 A N 1.523 124.217 122.820 -0.210 0.000 1.902 180 A HA 0.124 4.448 4.320 0.006 0.000 0.217 180 A C 2.617 180.173 177.584 -0.046 0.000 1.181 180 A CA 1.842 53.808 52.037 -0.118 0.000 0.623 180 A CB -1.053 17.893 19.000 -0.090 0.000 0.818 180 A HN 0.501 nan 8.150 nan 0.000 0.443 181 A N -0.301 122.504 122.820 -0.025 0.000 1.930 181 A HA 0.214 4.537 4.320 0.006 0.000 0.217 181 A C 2.471 180.132 177.584 0.128 0.000 1.175 181 A CA 1.906 53.971 52.037 0.047 0.000 0.627 181 A CB -0.893 18.143 19.000 0.060 0.000 0.815 181 A HN 1.010 nan 8.150 nan 0.000 0.443 182 A N 0.030 122.914 122.820 0.107 0.000 1.898 182 A HA -0.054 4.270 4.320 0.006 0.000 0.216 182 A C 2.091 179.802 177.584 0.213 0.000 1.181 182 A CA 1.427 53.584 52.037 0.199 0.000 0.620 182 A CB -0.579 18.599 19.000 0.298 0.000 0.819 182 A HN 0.482 nan 8.150 nan 0.000 0.442 183 I N -0.155 120.499 120.570 0.141 0.000 2.286 183 I HA -0.304 3.870 4.170 0.006 0.000 0.248 183 I C 2.965 179.125 176.117 0.072 0.000 1.115 183 I CA 0.950 62.323 61.300 0.121 0.000 1.392 183 I CB -0.361 37.665 38.000 0.043 0.000 1.065 183 I HN 0.378 nan 8.210 nan 0.000 0.418 184 A N 0.346 123.189 122.820 0.040 0.000 1.917 184 A HA -0.248 4.076 4.320 0.006 0.000 0.219 184 A C 1.862 179.295 177.584 -0.252 0.000 1.182 184 A CA 1.714 53.721 52.037 -0.051 0.000 0.633 184 A CB -1.000 17.873 19.000 -0.211 0.000 0.819 184 A HN 0.501 nan 8.150 nan 0.000 0.448 185 Y N -0.401 119.868 120.300 -0.053 0.000 2.462 185 Y HA 0.346 4.899 4.550 0.006 0.000 0.293 185 Y C 1.772 177.670 175.900 -0.003 0.000 1.195 185 Y CA 0.157 58.227 58.100 -0.050 0.000 1.276 185 Y CB -0.352 38.077 38.460 -0.052 0.000 1.082 185 Y HN 0.453 nan 8.280 nan 0.000 0.514 186 G N 0.465 109.334 108.800 0.115 0.000 2.203 186 G HA2 -0.327 3.637 3.960 0.006 0.000 0.263 186 G HA3 -0.327 3.637 3.960 0.006 0.000 0.263 186 G C 0.948 175.903 174.900 0.092 0.000 1.012 186 G CA 0.677 45.833 45.100 0.093 0.000 0.749 186 G HN 0.518 nan 8.290 nan 0.000 0.512 187 L N 0.375 121.672 121.223 0.122 0.000 2.275 187 L HA 0.033 4.377 4.340 0.006 0.000 0.215 187 L C 2.355 179.226 176.870 0.003 0.000 1.119 187 L CA 1.438 56.320 54.840 0.069 0.000 0.790 187 L CB -0.251 41.863 42.059 0.091 0.000 0.919 187 L HN 0.480 nan 8.230 nan 0.000 0.443 188 D N -0.116 120.303 120.400 0.032 0.000 2.340 188 D HA -0.090 4.554 4.640 0.006 0.000 0.220 188 D C 0.886 177.164 176.300 -0.037 0.000 1.039 188 D CA 0.145 54.099 54.000 -0.077 0.000 0.866 188 D CB 0.094 40.883 40.800 -0.019 0.000 0.913 188 D HN 0.286 nan 8.370 nan 0.000 0.523 189 R N 0.604 121.103 120.500 -0.002 0.000 2.795 189 R HA 0.288 4.632 4.340 0.006 0.000 0.320 189 R C -0.098 176.201 176.300 -0.002 0.000 1.223 189 R CA -0.450 55.653 56.100 0.004 0.000 1.305 189 R CB 0.763 31.081 30.300 0.029 0.000 1.318 189 R HN -0.149 nan 8.270 nan 0.000 0.636 190 R N 0.793 121.279 120.500 -0.024 0.000 2.865 190 R HA 0.250 4.593 4.340 0.006 0.000 0.370 190 R C 0.585 176.864 176.300 -0.035 0.000 1.168 190 R CA 0.063 56.148 56.100 -0.025 0.000 1.058 190 R CB 0.833 31.111 30.300 -0.036 0.000 1.419 190 R HN 0.589 nan 8.270 nan 0.000 0.580 191 G N 1.096 109.879 108.800 -0.029 0.000 2.601 191 G HA2 -0.325 3.639 3.960 0.006 0.000 0.252 191 G HA3 -0.325 3.639 3.960 0.006 0.000 0.252 191 G C -0.110 174.764 174.900 -0.045 0.000 1.294 191 G CA -0.265 44.817 45.100 -0.030 0.000 0.912 191 G HN 0.544 nan 8.290 nan 0.000 0.574 192 A N -0.553 122.245 122.820 -0.038 0.000 2.366 192 A HA 0.847 5.171 4.320 0.006 0.000 0.249 192 A C 1.408 178.958 177.584 -0.057 0.000 1.084 192 A CA 1.617 53.628 52.037 -0.043 0.000 0.794 192 A CB 0.207 19.190 19.000 -0.029 0.000 1.034 192 A HN 2.946 nan 8.150 nan 0.000 0.491 193 G N 0.134 108.896 108.800 -0.064 0.000 3.069 193 G HA2 0.174 4.138 3.960 0.006 0.000 0.686 193 G HA3 0.174 4.138 3.960 0.006 0.000 0.686 193 G C -0.495 174.332 174.900 -0.122 0.000 1.161 193 G CA -0.090 44.964 45.100 -0.077 0.000 0.804 193 G HN 1.275 nan 8.290 nan 0.000 0.608 194 E N 1.576 121.710 120.200 -0.110 0.000 2.384 194 E HA 0.462 4.815 4.350 0.006 0.000 0.266 194 E C 0.913 177.354 176.600 -0.264 0.000 1.012 194 E CA -0.275 56.044 56.400 -0.135 0.000 0.901 194 E CB 0.454 30.117 29.700 -0.062 0.000 0.967 194 E HN 0.720 nan 8.360 nan 0.000 0.435 195 R N 3.056 123.379 120.500 -0.295 0.000 2.807 195 R HA 0.448 4.791 4.340 0.006 0.000 0.276 195 R C -1.078 175.166 176.300 -0.093 0.000 0.979 195 R CA -0.947 54.868 56.100 -0.475 0.000 0.928 195 R CB 0.875 30.856 30.300 -0.532 0.000 1.191 195 R HN 0.453 nan 8.270 nan 0.000 0.471 196 N N 0.415 119.237 118.700 0.204 0.000 2.399 196 N HA 0.456 5.199 4.740 0.006 0.000 0.295 196 N C -1.382 174.234 175.510 0.177 0.000 1.048 196 N CA -0.756 52.415 53.050 0.202 0.000 0.886 196 N CB 2.498 41.120 38.487 0.225 0.000 1.185 196 N HN 0.226 nan 8.380 nan 0.000 0.487 197 V N 2.407 122.389 119.914 0.113 0.000 2.638 197 V HA 0.386 4.509 4.120 0.006 0.000 0.306 197 V C -0.733 175.409 176.094 0.081 0.000 1.052 197 V CA -0.777 61.571 62.300 0.080 0.000 0.885 197 V CB 1.913 33.786 31.823 0.085 0.000 0.999 197 V HN 0.508 nan 8.190 nan 0.000 0.424 198 L N 5.782 127.034 121.223 0.047 0.000 2.287 198 L HA 0.619 4.963 4.340 0.006 0.000 0.287 198 L C -0.848 176.060 176.870 0.063 0.000 1.022 198 L CA -0.300 54.588 54.840 0.080 0.000 0.814 198 L CB 0.947 43.086 42.059 0.132 0.000 1.217 198 L HN 0.454 nan 8.230 nan 0.000 0.420 199 I N 5.503 126.122 120.570 0.082 0.000 2.321 199 I HA 0.206 4.380 4.170 0.006 0.000 0.291 199 I C -0.651 175.542 176.117 0.128 0.000 0.998 199 I CA -0.159 61.191 61.300 0.083 0.000 1.227 199 I CB 0.971 38.998 38.000 0.044 0.000 1.368 199 I HN 0.537 nan 8.210 nan 0.000 0.466 200 F N 6.438 126.403 119.950 0.025 0.000 2.325 200 F HA 0.351 4.878 4.527 0.000 0.000 0.369 200 F C -0.174 175.695 175.800 0.116 0.000 1.095 200 F CA -0.421 57.632 58.000 0.088 0.000 1.082 200 F CB 0.606 39.673 39.000 0.113 0.000 1.289 200 F HN 0.383 nan 8.300 nan 0.000 0.462 201 D N 7.039 127.400 120.400 -0.066 0.000 2.464 201 D HA 0.197 4.841 4.640 0.006 0.000 0.243 201 D C -1.639 174.698 176.300 0.061 0.000 1.104 201 D CA -0.338 53.674 54.000 0.019 0.000 0.883 201 D CB 1.269 42.057 40.800 -0.019 0.000 1.050 201 D HN 0.497 nan 8.370 nan 0.000 0.524 202 L N 4.543 125.849 121.223 0.138 0.000 2.313 202 L HA 0.641 4.984 4.340 0.006 0.000 0.273 202 L C 0.445 177.407 176.870 0.153 0.000 1.028 202 L CA -0.262 54.688 54.840 0.183 0.000 0.871 202 L CB 1.124 43.279 42.059 0.159 0.000 1.242 202 L HN 0.366 nan 8.230 nan 0.000 0.434 203 G N 2.180 111.054 108.800 0.123 0.000 2.574 203 G HA2 0.412 4.375 3.960 0.006 0.000 0.248 203 G HA3 0.412 4.375 3.960 0.006 0.000 0.248 203 G C 0.704 175.656 174.900 0.086 0.000 1.422 203 G CA -0.049 45.110 45.100 0.099 0.000 1.051 203 G HN 0.664 nan 8.290 nan 0.000 0.560 204 G N -1.266 107.599 108.800 0.110 0.000 2.426 204 G HA2 0.283 4.247 3.960 0.006 0.000 0.214 204 G HA3 0.283 4.247 3.960 0.006 0.000 0.214 204 G C 1.251 176.194 174.900 0.072 0.000 1.156 204 G CA 1.441 46.613 45.100 0.120 0.000 0.802 204 G HN 0.999 nan 8.290 nan 0.000 0.534 205 G N -0.910 107.939 108.800 0.082 0.000 2.727 205 G HA2 0.367 4.331 3.960 0.006 0.000 0.207 205 G HA3 0.367 4.331 3.960 0.006 0.000 0.207 205 G C 0.513 175.428 174.900 0.025 0.000 1.060 205 G CA 1.015 46.151 45.100 0.060 0.000 0.814 205 G HN 0.714 nan 8.290 nan 0.000 0.576 206 T N -2.174 112.412 114.554 0.052 0.000 2.906 206 T HA 0.670 5.024 4.350 0.006 0.000 0.295 206 T C -1.688 173.096 174.700 0.140 0.000 1.061 206 T CA -0.924 61.216 62.100 0.067 0.000 1.000 206 T CB 2.656 71.567 68.868 0.072 0.000 1.103 206 T HN 0.132 nan 8.240 nan 0.000 0.486 207 F N 1.712 121.631 119.950 -0.051 0.000 2.477 207 F HA 0.626 5.155 4.527 0.003 0.000 0.335 207 F C -1.490 174.254 175.800 -0.093 0.000 1.130 207 F CA -1.447 56.492 58.000 -0.103 0.000 0.948 207 F CB 1.436 40.371 39.000 -0.109 0.000 1.154 207 F HN 0.624 nan 8.300 nan 0.000 0.439 208 D N 5.983 126.101 120.400 -0.471 0.000 2.593 208 D HA 0.392 5.036 4.640 0.006 0.000 0.251 208 D C -1.103 174.855 176.300 -0.571 0.000 1.140 208 D CA -0.137 53.599 54.000 -0.439 0.000 0.855 208 D CB 2.815 43.534 40.800 -0.134 0.000 1.267 208 D HN 0.252 nan 8.370 nan 0.000 0.532 209 V N 1.752 121.328 119.914 -0.563 0.000 2.398 209 V HA 0.444 4.567 4.120 0.006 0.000 0.286 209 V C 0.107 176.124 176.094 -0.129 0.000 1.026 209 V CA -0.413 61.694 62.300 -0.321 0.000 0.868 209 V CB 1.641 33.295 31.823 -0.281 0.000 0.982 209 V HN 0.437 nan 8.190 nan 0.000 0.443 210 S N 3.422 119.096 115.700 -0.043 0.000 2.532 210 S HA 0.653 5.127 4.470 0.006 0.000 0.299 210 S C -0.522 174.106 174.600 0.048 0.000 1.105 210 S CA -0.574 57.628 58.200 0.003 0.000 1.018 210 S CB 1.994 65.192 63.200 -0.002 0.000 1.021 210 S HN 0.435 nan 8.310 nan 0.000 0.483 211 V N 4.711 124.662 119.914 0.062 0.000 2.370 211 V HA 0.480 4.604 4.120 0.006 0.000 0.283 211 V C -0.450 175.698 176.094 0.090 0.000 1.023 211 V CA -0.510 61.842 62.300 0.087 0.000 0.857 211 V CB 0.882 32.761 31.823 0.094 0.000 0.985 211 V HN 0.713 nan 8.190 nan 0.000 0.443 212 L N 3.862 125.150 121.223 0.108 0.000 2.334 212 L HA 0.689 5.033 4.340 0.006 0.000 0.276 212 L C 0.129 177.062 176.870 0.105 0.000 1.014 212 L CA -0.363 54.558 54.840 0.135 0.000 0.815 212 L CB 2.149 44.335 42.059 0.211 0.000 1.268 212 L HN 0.671 nan 8.230 nan 0.000 0.428 213 S N 3.295 119.044 115.700 0.081 0.000 2.472 213 S HA 0.737 5.210 4.470 0.006 0.000 0.303 213 S C -0.795 173.766 174.600 -0.065 0.000 1.099 213 S CA -0.587 57.625 58.200 0.021 0.000 1.077 213 S CB 0.886 64.102 63.200 0.025 0.000 1.031 213 S HN 0.470 nan 8.310 nan 0.000 0.487 214 I N 3.623 124.095 120.570 -0.163 0.000 2.406 214 I HA 0.493 4.666 4.170 0.006 0.000 0.290 214 I C -0.777 175.194 176.117 -0.244 0.000 0.999 214 I CA -0.588 60.503 61.300 -0.350 0.000 1.124 214 I CB 1.898 39.602 38.000 -0.493 0.000 1.289 214 I HN 0.589 nan 8.210 nan 0.000 0.441 215 D N 5.378 125.646 120.400 -0.220 0.000 2.855 215 D HA 0.408 5.052 4.640 0.006 0.000 0.241 215 D C 0.174 176.400 176.300 -0.123 0.000 1.277 215 D CA -0.075 53.840 54.000 -0.142 0.000 0.918 215 D CB 2.281 43.028 40.800 -0.088 0.000 1.462 215 D HN 0.770 nan 8.370 nan 0.000 0.559 216 A N 2.596 125.353 122.820 -0.105 0.000 2.799 216 A HA -0.074 4.250 4.320 0.006 0.000 0.287 216 A C 1.439 178.975 177.584 -0.079 0.000 1.484 216 A CA 2.083 54.076 52.037 -0.074 0.000 0.813 216 A CB -2.021 16.951 19.000 -0.048 0.000 1.009 216 A HN 1.685 nan 8.150 nan 0.000 0.545 217 G N -3.926 104.793 108.800 -0.135 0.000 2.176 217 G HA2 -0.037 3.926 3.960 0.006 0.000 0.253 217 G HA3 -0.037 3.926 3.960 0.006 0.000 0.253 217 G C 0.360 175.174 174.900 -0.143 0.000 0.979 217 G CA 0.445 45.464 45.100 -0.135 0.000 0.641 217 G HN 1.827 nan 8.290 nan 0.000 0.530 218 V N 1.753 121.583 119.914 -0.141 0.000 2.432 218 V HA 0.575 4.698 4.120 0.006 0.000 0.271 218 V C 0.376 176.387 176.094 -0.138 0.000 1.046 218 V CA -0.447 61.820 62.300 -0.056 0.000 0.945 218 V CB 0.682 32.493 31.823 -0.019 0.000 0.992 218 V HN 0.209 nan 8.190 nan 0.000 0.471 219 F N 3.271 123.224 119.950 0.005 0.000 2.410 219 F HA 0.438 4.969 4.527 0.005 0.000 0.348 219 F C 0.629 176.434 175.800 0.009 0.000 1.106 219 F CA -0.036 57.968 58.000 0.006 0.000 1.163 219 F CB 0.951 39.955 39.000 0.006 0.000 1.129 219 F HN 0.464 nan 8.300 nan 0.000 0.516 220 E N 2.481 122.786 120.200 0.175 0.000 2.224 220 E HA 0.392 4.745 4.350 0.006 0.000 0.265 220 E C -1.524 175.150 176.600 0.124 0.000 0.878 220 E CA -0.723 55.750 56.400 0.122 0.000 0.759 220 E CB 2.018 31.760 29.700 0.070 0.000 1.164 220 E HN 0.356 nan 8.360 nan 0.000 0.414 221 V N 6.257 126.232 119.914 0.102 0.000 2.405 221 V HA 0.038 4.162 4.120 0.006 0.000 0.264 221 V C 1.115 177.250 176.094 0.069 0.000 1.048 221 V CA -0.063 62.286 62.300 0.082 0.000 0.966 221 V CB 0.804 32.662 31.823 0.058 0.000 1.015 221 V HN 0.616 nan 8.190 nan 0.000 0.477 222 K N 3.503 123.944 120.400 0.070 0.000 2.186 222 K HA 0.328 4.651 4.320 0.006 0.000 0.202 222 K C 0.576 177.209 176.600 0.054 0.000 1.052 222 K CA 0.937 57.261 56.287 0.060 0.000 0.965 222 K CB 0.321 32.860 32.500 0.064 0.000 0.746 222 K HN 0.759 nan 8.250 nan 0.000 0.457 223 A N 0.494 123.346 122.820 0.054 0.000 2.594 223 A HA 0.511 4.835 4.320 0.006 0.000 0.296 223 A C -0.965 176.640 177.584 0.036 0.000 1.056 223 A CA -0.605 51.459 52.037 0.045 0.000 0.693 223 A CB 1.183 20.211 19.000 0.047 0.000 1.278 223 A HN 0.109 nan 8.150 nan 0.000 0.408 224 T N -1.098 113.471 114.554 0.026 0.000 2.909 224 T HA 0.978 5.331 4.350 0.006 0.000 0.299 224 T C -0.319 174.366 174.700 -0.024 0.000 1.073 224 T CA 0.035 62.139 62.100 0.006 0.000 0.999 224 T CB 1.633 70.526 68.868 0.042 0.000 1.098 224 T HN 2.428 nan 8.240 nan 0.000 0.477 225 A N 0.598 123.368 122.820 -0.082 0.000 2.567 225 A HA 1.101 5.425 4.320 0.006 0.000 0.289 225 A C 0.253 177.695 177.584 -0.235 0.000 1.177 225 A CA -0.255 51.715 52.037 -0.112 0.000 0.694 225 A CB 1.131 20.087 19.000 -0.074 0.000 1.292 225 A HN 2.341 nan 8.150 nan 0.000 0.425 226 G N -0.792 107.882 108.800 -0.210 0.000 2.288 226 G HA2 0.458 4.422 3.960 0.006 0.000 0.227 226 G HA3 0.458 4.422 3.960 0.006 0.000 0.227 226 G C -2.129 172.747 174.900 -0.039 0.000 1.339 226 G CA 0.327 45.249 45.100 -0.297 0.000 1.057 226 G HN 1.410 nan 8.290 nan 0.000 0.470 227 D N -0.680 119.735 120.400 0.025 0.000 2.688 227 D HA 0.465 5.108 4.640 0.006 0.000 0.210 227 D C 1.346 177.671 176.300 0.041 0.000 1.333 227 D CA 0.580 54.625 54.000 0.075 0.000 0.920 227 D CB 1.089 41.994 40.800 0.176 0.000 1.554 227 D HN 0.785 nan 8.370 nan 0.000 0.579 228 T N 0.418 114.946 114.554 -0.043 0.000 3.098 228 T HA -0.063 4.291 4.350 0.006 0.000 0.266 228 T C 0.712 175.219 174.700 -0.321 0.000 1.145 228 T CA 1.026 63.035 62.100 -0.152 0.000 1.092 228 T CB -0.300 68.436 68.868 -0.221 0.000 0.908 228 T HN 0.436 nan 8.240 nan 0.000 0.526 229 H N -0.176 118.903 119.070 0.016 0.000 2.505 229 H HA 0.619 5.177 4.556 0.003 0.000 0.260 229 H C -0.942 174.378 175.328 -0.014 0.000 1.168 229 H CA -0.672 55.372 56.048 -0.007 0.000 0.945 229 H CB 0.404 30.139 29.762 -0.045 0.000 1.800 229 H HN 0.187 nan 8.280 nan 0.000 0.586 230 L N 0.605 121.868 121.223 0.066 0.000 2.409 230 L HA 0.785 5.128 4.340 0.006 0.000 0.272 230 L C -0.134 176.708 176.870 -0.047 0.000 0.980 230 L CA -0.097 54.747 54.840 0.006 0.000 0.826 230 L CB 1.443 43.532 42.059 0.050 0.000 1.268 230 L HN 0.300 nan 8.230 nan 0.000 0.407 231 G N 1.930 110.596 108.800 -0.224 0.000 2.428 231 G HA2 0.393 4.356 3.960 0.006 0.000 0.304 231 G HA3 0.393 4.356 3.960 0.006 0.000 0.304 231 G C 0.295 174.804 174.900 -0.651 0.000 1.303 231 G CA -0.107 44.824 45.100 -0.280 0.000 0.825 231 G HN 0.848 nan 8.290 nan 0.000 0.484 232 G N -0.077 108.512 108.800 -0.352 0.000 2.507 232 G HA2 -0.182 3.782 3.960 0.006 0.000 0.221 232 G HA3 -0.182 3.782 3.960 0.006 0.000 0.221 232 G C 1.358 176.170 174.900 -0.148 0.000 1.119 232 G CA 1.862 46.844 45.100 -0.197 0.000 0.751 232 G HN 0.952 nan 8.290 nan 0.000 0.574 233 E N 0.379 120.521 120.200 -0.096 0.000 2.268 233 E HA -0.105 4.248 4.350 0.006 0.000 0.195 233 E C 1.287 177.863 176.600 -0.040 0.000 0.995 233 E CA 1.170 57.567 56.400 -0.006 0.000 0.836 233 E CB -0.272 29.458 29.700 0.049 0.000 0.763 233 E HN 0.389 nan 8.360 nan 0.000 0.491 234 D N 0.523 120.808 120.400 -0.193 0.000 2.183 234 D HA -0.084 4.560 4.640 0.006 0.000 0.203 234 D C 1.662 177.963 176.300 0.001 0.000 0.969 234 D CA 0.761 54.677 54.000 -0.140 0.000 0.842 234 D CB -0.168 40.514 40.800 -0.198 0.000 0.957 234 D HN 0.264 nan 8.370 nan 0.000 0.484 235 F N 2.109 122.143 119.950 0.140 0.000 2.186 235 F HA -0.065 4.459 4.527 -0.006 0.000 0.299 235 F C 2.097 178.047 175.800 0.250 0.000 1.090 235 F CA 0.366 58.493 58.000 0.212 0.000 1.307 235 F CB -1.016 38.213 39.000 0.382 0.000 1.019 235 F HN -0.169 nan 8.300 nan 0.000 0.489 236 D N 0.243 120.832 120.400 0.315 0.000 2.123 236 D HA -0.168 4.476 4.640 0.006 0.000 0.196 236 D C 1.853 178.273 176.300 0.199 0.000 0.992 236 D CA 1.200 55.336 54.000 0.227 0.000 0.833 236 D CB -0.538 40.349 40.800 0.146 0.000 0.954 236 D HN 0.190 nan 8.370 nan 0.000 0.455 237 N N 0.390 119.182 118.700 0.154 0.000 2.244 237 N HA -0.062 4.681 4.740 0.006 0.000 0.183 237 N C 1.742 177.334 175.510 0.137 0.000 1.016 237 N CA 0.455 53.580 53.050 0.125 0.000 0.866 237 N CB -0.009 38.528 38.487 0.083 0.000 0.980 237 N HN 0.099 nan 8.380 nan 0.000 0.430 238 R N 0.807 121.400 120.500 0.156 0.000 2.081 238 R HA 0.029 4.373 4.340 0.006 0.000 0.235 238 R C 2.244 178.641 176.300 0.161 0.000 1.131 238 R CA 0.550 56.727 56.100 0.129 0.000 0.960 238 R CB -1.017 29.342 30.300 0.098 0.000 0.856 238 R HN 0.303 nan 8.270 nan 0.000 0.436 239 L N 0.316 121.681 121.223 0.237 0.000 2.083 239 L HA -0.152 4.192 4.340 0.006 0.000 0.209 239 L C 2.463 179.533 176.870 0.333 0.000 1.083 239 L CA 0.847 55.849 54.840 0.270 0.000 0.752 239 L CB -0.439 41.831 42.059 0.351 0.000 0.899 239 L HN -0.066 nan 8.230 nan 0.000 0.433 240 V N -0.077 120.001 119.914 0.273 0.000 2.343 240 V HA -0.267 3.856 4.120 0.006 0.000 0.247 240 V C 2.218 178.428 176.094 0.194 0.000 1.051 240 V CA 1.749 64.196 62.300 0.246 0.000 1.036 240 V CB -0.607 31.309 31.823 0.155 0.000 0.654 240 V HN 0.496 nan 8.190 nan 0.000 0.451 241 N N -0.374 118.412 118.700 0.144 0.000 2.142 241 N HA -0.166 4.577 4.740 0.006 0.000 0.186 241 N C 1.835 177.395 175.510 0.082 0.000 1.023 241 N CA 1.761 54.866 53.050 0.092 0.000 0.852 241 N CB -0.461 38.068 38.487 0.071 0.000 0.998 241 N HN 0.749 nan 8.380 nan 0.000 0.424 242 H N -0.048 119.011 119.070 -0.018 0.000 2.319 242 H HA -0.074 4.485 4.556 0.005 0.000 0.299 242 H C 1.535 176.813 175.328 -0.083 0.000 1.092 242 H CA 1.864 57.837 56.048 -0.124 0.000 1.302 242 H CB -0.368 29.222 29.762 -0.285 0.000 1.373 242 H HN 0.077 nan 8.280 nan 0.000 0.497 243 F N 0.409 120.398 119.950 0.065 0.000 2.407 243 F HA -0.070 4.462 4.527 0.009 0.000 0.299 243 F C 2.652 178.491 175.800 0.066 0.000 1.097 243 F CA 1.146 59.215 58.000 0.114 0.000 1.422 243 F CB -0.390 38.817 39.000 0.346 0.000 1.067 243 F HN 0.401 nan 8.300 nan 0.000 0.539 244 M N -0.514 119.180 119.600 0.157 0.000 2.288 244 M HA -0.056 4.428 4.480 0.006 0.000 0.266 244 M C 1.914 178.232 176.300 0.029 0.000 1.072 244 M CA 1.751 57.075 55.300 0.040 0.000 1.132 244 M CB -0.441 32.151 32.600 -0.012 0.000 1.386 244 M HN 0.015 nan 8.290 nan 0.000 0.432 245 E N 1.275 121.474 120.200 -0.002 0.000 2.106 245 E HA -0.218 4.136 4.350 0.006 0.000 0.192 245 E C 1.893 178.475 176.600 -0.030 0.000 0.984 245 E CA 1.920 58.304 56.400 -0.027 0.000 0.806 245 E CB -0.266 29.407 29.700 -0.046 0.000 0.750 245 E HN 0.748 nan 8.360 nan 0.000 0.458 246 E N -1.112 119.066 120.200 -0.037 0.000 2.106 246 E HA -0.171 4.183 4.350 0.006 0.000 0.192 246 E C 1.791 178.455 176.600 0.106 0.000 0.984 246 E CA 0.882 57.320 56.400 0.065 0.000 0.806 246 E CB -0.271 29.533 29.700 0.173 0.000 0.750 246 E HN 0.404 nan 8.360 nan 0.000 0.458 247 F N 1.385 121.234 119.950 -0.169 0.000 2.134 247 F HA -0.169 4.361 4.527 0.005 0.000 0.299 247 F C 2.443 178.155 175.800 -0.148 0.000 1.097 247 F CA 1.549 59.308 58.000 -0.401 0.000 1.264 247 F CB -0.028 38.559 39.000 -0.688 0.000 1.001 247 F HN -0.060 nan 8.300 nan 0.000 0.479 248 R N 0.889 121.387 120.500 -0.002 0.000 2.083 248 R HA -0.187 4.157 4.340 0.006 0.000 0.237 248 R C 2.400 178.641 176.300 -0.100 0.000 1.137 248 R CA 2.086 58.162 56.100 -0.040 0.000 0.951 248 R CB -0.772 29.525 30.300 -0.005 0.000 0.851 248 R HN 0.324 nan 8.270 nan 0.000 0.434 249 R N -0.169 120.282 120.500 -0.082 0.000 2.115 249 R HA -0.037 4.306 4.340 0.006 0.000 0.226 249 R C 2.021 178.239 176.300 -0.136 0.000 1.100 249 R CA 1.675 57.727 56.100 -0.080 0.000 0.980 249 R CB -0.087 30.187 30.300 -0.044 0.000 0.875 249 R HN 0.169 nan 8.270 nan 0.000 0.445 250 K N -1.510 118.764 120.400 -0.211 0.000 2.211 250 K HA -0.041 4.282 4.320 0.006 0.000 0.201 250 K C 0.785 177.012 176.600 -0.623 0.000 1.052 250 K CA 0.847 56.909 56.287 -0.374 0.000 0.973 250 K CB 0.367 32.663 32.500 -0.339 0.000 0.766 250 K HN 0.304 nan 8.250 nan 0.000 0.466 251 H N -2.073 116.758 119.070 -0.398 0.000 3.233 251 H HA 0.191 4.750 4.556 0.006 0.000 0.263 251 H C 0.603 175.741 175.328 -0.318 0.000 1.168 251 H CA 0.665 56.433 56.048 -0.465 0.000 1.159 251 H CB 1.680 30.864 29.762 -0.964 0.000 1.593 251 H HN 0.399 nan 8.280 nan 0.000 0.580 252 G N 1.772 110.474 108.800 -0.162 0.000 2.143 252 G HA2 -0.280 3.683 3.960 0.006 0.000 0.248 252 G HA3 -0.280 3.683 3.960 0.006 0.000 0.248 252 G C 0.074 174.976 174.900 0.003 0.000 0.991 252 G CA 0.422 45.487 45.100 -0.058 0.000 0.689 252 G HN 0.319 nan 8.290 nan 0.000 0.522 253 K N -0.296 120.116 120.400 0.021 0.000 2.426 253 K HA 0.470 4.793 4.320 0.006 0.000 0.251 253 K C -1.491 175.146 176.600 0.061 0.000 0.941 253 K CA -1.005 55.348 56.287 0.111 0.000 0.808 253 K CB 1.779 34.456 32.500 0.295 0.000 1.265 253 K HN 0.059 nan 8.250 nan 0.000 0.432 254 D N 2.542 122.919 120.400 -0.038 0.000 2.274 254 D HA 0.163 4.807 4.640 0.006 0.000 0.239 254 D C 0.051 176.152 176.300 -0.333 0.000 1.104 254 D CA -0.552 53.382 54.000 -0.109 0.000 0.840 254 D CB 1.134 41.901 40.800 -0.055 0.000 1.100 254 D HN 0.353 nan 8.370 nan 0.000 0.477 255 L N 1.824 122.789 121.223 -0.431 0.000 2.728 255 L HA 0.286 4.630 4.340 0.006 0.000 0.238 255 L C 1.529 178.215 176.870 -0.307 0.000 1.143 255 L CA -0.078 54.348 54.840 -0.690 0.000 0.937 255 L CB -0.962 40.514 42.059 -0.971 0.000 1.225 255 L HN 0.299 nan 8.230 nan 0.000 0.507 256 S N -0.783 114.812 115.700 -0.175 0.000 2.584 256 S HA 0.075 4.548 4.470 0.006 0.000 0.240 256 S C 1.489 176.066 174.600 -0.039 0.000 0.975 256 S CA 0.624 58.775 58.200 -0.082 0.000 0.949 256 S CB -0.682 62.489 63.200 -0.049 0.000 0.761 256 S HN 0.544 nan 8.310 nan 0.000 0.536 257 G N 0.737 109.519 108.800 -0.030 0.000 3.324 257 G HA2 0.180 4.143 3.960 0.006 0.000 0.251 257 G HA3 0.180 4.143 3.960 0.006 0.000 0.251 257 G C 0.074 175.005 174.900 0.052 0.000 1.072 257 G CA -0.549 44.563 45.100 0.019 0.000 0.787 257 G HN 0.443 nan 8.290 nan 0.000 0.537 258 N N 1.169 119.898 118.700 0.048 0.000 2.609 258 N HA 0.176 4.920 4.740 0.006 0.000 0.234 258 N C 1.030 176.573 175.510 0.055 0.000 1.001 258 N CA -0.444 52.669 53.050 0.105 0.000 0.926 258 N CB 0.976 39.617 38.487 0.256 0.000 1.130 258 N HN -0.142 nan 8.380 nan 0.000 0.510 259 K N 2.323 122.757 120.400 0.057 0.000 2.063 259 K HA -0.172 4.152 4.320 0.006 0.000 0.208 259 K C 1.639 178.262 176.600 0.039 0.000 1.048 259 K CA 0.950 57.265 56.287 0.048 0.000 0.928 259 K CB -0.008 32.525 32.500 0.055 0.000 0.713 259 K HN 0.563 nan 8.250 nan 0.000 0.442 260 R N 0.647 121.173 120.500 0.043 0.000 2.081 260 R HA -0.089 4.255 4.340 0.006 0.000 0.235 260 R C 2.182 178.496 176.300 0.024 0.000 1.131 260 R CA 1.399 57.518 56.100 0.032 0.000 0.960 260 R CB -0.167 30.153 30.300 0.034 0.000 0.856 260 R HN 0.167 nan 8.270 nan 0.000 0.436 261 A N 1.134 123.975 122.820 0.035 0.000 1.902 261 A HA -0.111 4.213 4.320 0.006 0.000 0.217 261 A C 2.231 179.789 177.584 -0.043 0.000 1.181 261 A CA 1.065 53.101 52.037 -0.002 0.000 0.623 261 A CB -0.490 18.517 19.000 0.013 0.000 0.818 261 A HN 0.338 nan 8.150 nan 0.000 0.443 262 L N -1.140 120.065 121.223 -0.029 0.000 2.083 262 L HA -0.181 4.163 4.340 0.006 0.000 0.209 262 L C 2.892 179.768 176.870 0.010 0.000 1.083 262 L CA 1.318 56.148 54.840 -0.016 0.000 0.752 262 L CB -0.414 41.645 42.059 0.000 0.000 0.899 262 L HN 0.369 nan 8.230 nan 0.000 0.433 263 R N -0.696 119.813 120.500 0.015 0.000 2.075 263 R HA -0.078 4.266 4.340 0.006 0.000 0.232 263 R C 2.453 178.752 176.300 -0.001 0.000 1.126 263 R CA 0.749 56.859 56.100 0.016 0.000 0.963 263 R CB -0.200 30.114 30.300 0.024 0.000 0.858 263 R HN 0.227 nan 8.270 nan 0.000 0.435 264 R N 0.867 121.362 120.500 -0.008 0.000 2.091 264 R HA -0.133 4.210 4.340 0.006 0.000 0.238 264 R C 2.221 178.508 176.300 -0.022 0.000 1.136 264 R CA 1.018 57.106 56.100 -0.019 0.000 0.959 264 R CB -0.992 29.297 30.300 -0.019 0.000 0.856 264 R HN 0.176 nan 8.270 nan 0.000 0.437 265 L N 1.341 122.556 121.223 -0.014 0.000 2.017 265 L HA -0.107 4.237 4.340 0.006 0.000 0.208 265 L C 2.578 179.464 176.870 0.027 0.000 1.073 265 L CA 1.767 56.610 54.840 0.005 0.000 0.745 265 L CB -0.608 41.461 42.059 0.016 0.000 0.894 265 L HN 0.069 nan 8.230 nan 0.000 0.432 266 R N -1.179 119.341 120.500 0.034 0.000 2.083 266 R HA -0.189 4.155 4.340 0.006 0.000 0.237 266 R C 2.041 178.354 176.300 0.022 0.000 1.137 266 R CA 2.277 58.405 56.100 0.048 0.000 0.951 266 R CB -0.572 29.754 30.300 0.043 0.000 0.851 266 R HN 0.436 nan 8.270 nan 0.000 0.434 267 T N 0.587 115.135 114.554 -0.010 0.000 2.665 267 T HA -0.220 4.133 4.350 0.006 0.000 0.268 267 T C 1.845 176.523 174.700 -0.037 0.000 1.035 267 T CA 1.702 63.783 62.100 -0.031 0.000 1.151 267 T CB -0.439 68.399 68.868 -0.050 0.000 0.862 267 T HN 0.520 nan 8.240 nan 0.000 0.438 268 A N 0.334 123.122 122.820 -0.053 0.000 1.930 268 A HA -0.083 4.241 4.320 0.006 0.000 0.217 268 A C 2.726 180.263 177.584 -0.078 0.000 1.175 268 A CA 1.346 53.326 52.037 -0.094 0.000 0.627 268 A CB -1.267 17.646 19.000 -0.145 0.000 0.815 268 A HN 0.639 nan 8.150 nan 0.000 0.443 269 C N -0.894 118.398 119.300 -0.013 0.000 2.432 269 C HA -0.111 4.353 4.460 0.006 0.000 0.277 269 C C 2.652 177.662 174.990 0.034 0.000 1.249 269 C CA 1.278 60.337 59.018 0.068 0.000 1.725 269 C CB -1.116 26.730 27.740 0.176 0.000 2.028 269 C HN 0.756 nan 8.230 nan 0.000 0.477 270 E N 0.511 120.728 120.200 0.027 0.000 2.085 270 E HA -0.206 4.148 4.350 0.006 0.000 0.194 270 E C 2.429 179.016 176.600 -0.023 0.000 0.994 270 E CA 1.123 57.535 56.400 0.020 0.000 0.801 270 E CB -0.091 29.632 29.700 0.038 0.000 0.743 270 E HN 0.572 nan 8.360 nan 0.000 0.453 271 R N 0.062 120.540 120.500 -0.038 0.000 2.080 271 R HA -0.155 4.188 4.340 0.006 0.000 0.236 271 R C 2.484 178.738 176.300 -0.076 0.000 1.137 271 R CA 1.226 57.292 56.100 -0.057 0.000 0.943 271 R CB -0.506 29.755 30.300 -0.065 0.000 0.846 271 R HN 0.160 nan 8.270 nan 0.000 0.431 272 A N 1.858 124.629 122.820 -0.082 0.000 1.883 272 A HA -0.250 4.074 4.320 0.006 0.000 0.217 272 A C 2.152 179.640 177.584 -0.159 0.000 1.186 272 A CA 1.785 53.767 52.037 -0.093 0.000 0.624 272 A CB -0.510 18.459 19.000 -0.051 0.000 0.822 272 A HN 0.306 nan 8.150 nan 0.000 0.444 273 K N -0.496 119.778 120.400 -0.210 0.000 2.032 273 K HA -0.222 4.102 4.320 0.006 0.000 0.209 273 K C 2.269 178.729 176.600 -0.234 0.000 1.048 273 K CA 1.768 57.818 56.287 -0.395 0.000 0.927 273 K CB -0.198 32.139 32.500 -0.272 0.000 0.712 273 K HN 0.428 nan 8.250 nan 0.000 0.441 274 R N -0.178 120.250 120.500 -0.121 0.000 2.081 274 R HA -0.076 4.267 4.340 0.006 0.000 0.235 274 R C 2.393 178.648 176.300 -0.075 0.000 1.131 274 R CA 2.121 58.174 56.100 -0.079 0.000 0.960 274 R CB -0.503 29.758 30.300 -0.066 0.000 0.856 274 R HN 0.268 nan 8.270 nan 0.000 0.436 275 T N 1.383 115.889 114.554 -0.080 0.000 2.759 275 T HA -0.097 4.257 4.350 0.006 0.000 0.269 275 T C 1.654 176.319 174.700 -0.058 0.000 1.042 275 T CA 1.032 63.095 62.100 -0.061 0.000 1.140 275 T CB -0.130 68.703 68.868 -0.057 0.000 0.864 275 T HN 0.152 nan 8.240 nan 0.000 0.455 276 L N 1.027 122.195 121.223 -0.092 0.000 2.456 276 L HA -0.026 4.318 4.340 0.006 0.000 0.224 276 L C 2.535 179.394 176.870 -0.017 0.000 1.148 276 L CA 0.499 55.302 54.840 -0.062 0.000 0.825 276 L CB -0.498 41.487 42.059 -0.124 0.000 0.937 276 L HN 0.221 nan 8.230 nan 0.000 0.450 277 S N -0.654 115.030 115.700 -0.027 0.000 2.453 277 S HA -0.080 4.394 4.470 0.006 0.000 0.231 277 S C 1.867 176.462 174.600 -0.008 0.000 1.005 277 S CA 1.337 59.534 58.200 -0.005 0.000 0.949 277 S CB 0.070 63.265 63.200 -0.009 0.000 0.774 277 S HN 0.624 nan 8.310 nan 0.000 0.510 278 S N -0.878 114.814 115.700 -0.014 0.000 2.632 278 S HA 0.376 4.850 4.470 0.006 0.000 0.237 278 S C 0.386 174.981 174.600 -0.008 0.000 1.037 278 S CA -0.560 57.634 58.200 -0.011 0.000 1.009 278 S CB 0.602 63.794 63.200 -0.014 0.000 0.974 278 S HN 0.117 nan 8.310 nan 0.000 0.544 279 S N 1.590 117.286 115.700 -0.007 0.000 2.638 279 S HA 0.526 5.000 4.470 0.006 0.000 0.302 279 S C 0.857 175.461 174.600 0.007 0.000 1.096 279 S CA -0.235 57.964 58.200 -0.002 0.000 0.953 279 S CB 1.771 64.967 63.200 -0.006 0.000 1.107 279 S HN 0.468 nan 8.310 nan 0.000 0.503 280 T N -1.126 113.435 114.554 0.012 0.000 3.100 280 T HA 0.242 4.596 4.350 0.006 0.000 0.253 280 T C 0.270 174.985 174.700 0.026 0.000 1.118 280 T CA 0.349 62.462 62.100 0.022 0.000 1.058 280 T CB -0.083 68.797 68.868 0.019 0.000 0.953 280 T HN 0.492 nan 8.240 nan 0.000 0.515 281 Q N -0.130 119.681 119.800 0.018 0.000 2.416 281 Q HA 0.723 5.066 4.340 0.006 0.000 0.281 281 Q C -1.822 174.184 176.000 0.010 0.000 1.067 281 Q CA -1.077 54.739 55.803 0.022 0.000 0.809 281 Q CB 2.686 31.437 28.738 0.023 0.000 1.418 281 Q HN 0.373 nan 8.270 nan 0.000 0.411 282 A N 0.840 123.669 122.820 0.015 0.000 2.488 282 A HA 0.683 5.007 4.320 0.006 0.000 0.298 282 A C -0.483 177.099 177.584 -0.003 0.000 1.044 282 A CA -0.652 51.381 52.037 -0.006 0.000 0.693 282 A CB 1.433 20.417 19.000 -0.027 0.000 1.272 282 A HN 0.645 nan 8.150 nan 0.000 0.402 283 T N 0.234 114.767 114.554 -0.036 0.000 2.913 283 T HA 0.628 4.982 4.350 0.006 0.000 0.287 283 T C -0.267 174.337 174.700 -0.160 0.000 1.008 283 T CA -0.595 61.461 62.100 -0.073 0.000 1.067 283 T CB 1.057 69.889 68.868 -0.060 0.000 0.996 283 T HN 0.922 nan 8.240 nan 0.000 0.513 284 L N 1.620 122.677 121.223 -0.277 0.000 2.406 284 L HA 0.573 4.917 4.340 0.006 0.000 0.272 284 L C -1.072 175.479 176.870 -0.531 0.000 0.980 284 L CA -0.543 54.030 54.840 -0.445 0.000 0.831 284 L CB 1.384 42.983 42.059 -0.767 0.000 1.253 284 L HN 0.972 nan 8.230 nan 0.000 0.406 285 E N 6.683 126.558 120.200 -0.542 0.000 2.281 285 E HA 0.567 4.921 4.350 0.006 0.000 0.266 285 E C -1.202 175.010 176.600 -0.647 0.000 0.893 285 E CA -0.368 55.486 56.400 -0.910 0.000 0.798 285 E CB 2.618 31.821 29.700 -0.828 0.000 1.245 285 E HN 0.484 nan 8.360 nan 0.000 0.410 286 I N 2.321 122.543 120.570 -0.579 0.000 2.548 286 I HA 0.245 4.418 4.170 0.006 0.000 0.287 286 I C -0.832 175.275 176.117 -0.017 0.000 1.103 286 I CA -0.942 60.240 61.300 -0.196 0.000 1.049 286 I CB 1.943 39.911 38.000 -0.054 0.000 1.232 286 I HN 0.356 nan 8.210 nan 0.000 0.429 287 D N 4.261 124.698 120.400 0.061 0.000 2.304 287 D HA 0.104 4.747 4.640 0.006 0.000 0.250 287 D C 0.598 176.962 176.300 0.106 0.000 1.107 287 D CA 0.292 54.390 54.000 0.164 0.000 0.885 287 D CB 1.672 42.558 40.800 0.142 0.000 1.192 287 D HN 0.574 nan 8.370 nan 0.000 0.436 288 S N 0.692 116.462 115.700 0.117 0.000 3.706 288 S HA -0.204 4.270 4.470 0.006 0.000 0.363 288 S C 1.060 175.696 174.600 0.060 0.000 0.999 288 S CA -0.126 58.118 58.200 0.074 0.000 1.143 288 S CB -0.871 62.355 63.200 0.043 0.000 0.902 288 S HN 0.505 nan 8.310 nan 0.000 0.476 289 L N 0.186 121.457 121.223 0.079 0.000 2.046 289 L HA 0.354 4.698 4.340 0.006 0.000 0.208 289 L C 0.347 177.250 176.870 0.055 0.000 1.077 289 L CA 2.176 57.029 54.840 0.020 0.000 0.747 289 L CB -0.032 41.994 42.059 -0.054 0.000 0.896 289 L HN 0.597 nan 8.230 nan 0.000 0.432 290 F N -0.083 119.797 119.950 -0.117 0.000 2.630 290 F HA 0.300 4.832 4.527 0.008 0.000 0.325 290 F C 0.083 175.896 175.800 0.021 0.000 1.184 290 F CA -0.990 56.955 58.000 -0.092 0.000 1.011 290 F CB 0.705 39.564 39.000 -0.235 0.000 1.268 290 F HN 0.230 nan 8.300 nan 0.000 0.480 291 E N 3.752 123.636 120.200 -0.526 0.000 2.440 291 E HA -0.237 4.117 4.350 0.006 0.000 0.246 291 E C 1.056 177.587 176.600 -0.116 0.000 1.165 291 E CA 0.950 57.126 56.400 -0.373 0.000 0.726 291 E CB -1.400 28.037 29.700 -0.437 0.000 1.271 291 E HN 1.418 nan 8.360 nan 0.000 0.397 292 G N -1.275 107.488 108.800 -0.061 0.000 2.168 292 G HA2 -0.357 3.607 3.960 0.006 0.000 0.263 292 G HA3 -0.357 3.607 3.960 0.006 0.000 0.263 292 G C 0.325 175.247 174.900 0.037 0.000 0.977 292 G CA 0.276 45.373 45.100 -0.005 0.000 0.659 292 G HN 0.364 nan 8.290 nan 0.000 0.533 293 V N 1.641 121.601 119.914 0.077 0.000 2.383 293 V HA 0.398 4.521 4.120 0.006 0.000 0.275 293 V C 0.176 176.347 176.094 0.128 0.000 1.036 293 V CA -0.877 61.467 62.300 0.074 0.000 0.889 293 V CB 1.481 33.345 31.823 0.067 0.000 0.985 293 V HN 0.251 nan 8.190 nan 0.000 0.459 294 D N 3.409 123.887 120.400 0.129 0.000 2.339 294 D HA 0.308 4.952 4.640 0.006 0.000 0.245 294 D C -0.617 175.932 176.300 0.416 0.000 1.115 294 D CA 0.108 54.273 54.000 0.274 0.000 0.917 294 D CB 1.081 42.061 40.800 0.300 0.000 1.192 294 D HN 0.333 nan 8.370 nan 0.000 0.428 295 F N 2.303 122.424 119.950 0.285 0.000 2.553 295 F HA 0.317 4.847 4.527 0.005 0.000 0.335 295 F C -1.749 174.169 175.800 0.197 0.000 1.148 295 F CA -1.012 57.168 58.000 0.300 0.000 0.963 295 F CB 0.470 39.632 39.000 0.270 0.000 1.217 295 F HN 0.127 nan 8.300 nan 0.000 0.441 296 Y N 4.043 124.277 120.300 -0.110 0.000 2.332 296 Y HA 0.578 5.132 4.550 0.007 0.000 0.326 296 Y C 0.351 176.085 175.900 -0.278 0.000 0.978 296 Y CA -0.476 57.501 58.100 -0.206 0.000 1.205 296 Y CB 2.044 40.476 38.460 -0.047 0.000 1.131 296 Y HN 0.667 nan 8.280 nan 0.000 0.462 297 T N 0.994 115.375 114.554 -0.289 0.000 2.630 297 T HA 0.794 5.148 4.350 0.006 0.000 0.300 297 T C -1.221 173.413 174.700 -0.110 0.000 1.261 297 T CA -0.128 61.862 62.100 -0.183 0.000 1.060 297 T CB 0.958 69.666 68.868 -0.267 0.000 1.670 297 T HN 0.611 nan 8.240 nan 0.000 0.473 298 S N -0.042 115.681 115.700 0.038 0.000 2.643 298 S HA 0.840 5.314 4.470 0.006 0.000 0.270 298 S C -1.614 173.130 174.600 0.241 0.000 1.166 298 S CA -0.779 57.476 58.200 0.092 0.000 0.815 298 S CB 1.391 64.624 63.200 0.056 0.000 1.139 298 S HN 1.025 nan 8.310 nan 0.000 0.472 299 I N 1.213 121.904 120.570 0.200 0.000 2.841 299 I HA 0.529 4.703 4.170 0.006 0.000 0.298 299 I C -0.670 175.504 176.117 0.094 0.000 1.304 299 I CA -0.434 60.974 61.300 0.179 0.000 1.019 299 I CB 2.360 40.506 38.000 0.244 0.000 1.282 299 I HN 1.116 nan 8.210 nan 0.000 0.432 300 T N 2.469 117.060 114.554 0.063 0.000 2.899 300 T HA 0.336 4.689 4.350 0.006 0.000 0.284 300 T C 1.047 175.792 174.700 0.076 0.000 1.004 300 T CA -0.451 61.681 62.100 0.054 0.000 1.043 300 T CB 1.709 70.601 68.868 0.040 0.000 1.013 300 T HN 0.820 nan 8.240 nan 0.000 0.518 301 R N 0.911 121.460 120.500 0.081 0.000 2.083 301 R HA -0.118 4.225 4.340 0.006 0.000 0.237 301 R C 2.495 178.877 176.300 0.137 0.000 1.137 301 R CA 1.677 57.859 56.100 0.138 0.000 0.951 301 R CB -1.086 29.274 30.300 0.101 0.000 0.851 301 R HN 0.843 nan 8.270 nan 0.000 0.434 302 A N 0.965 123.825 122.820 0.068 0.000 1.908 302 A HA -0.235 4.089 4.320 0.006 0.000 0.218 302 A C 2.192 179.779 177.584 0.006 0.000 1.181 302 A CA 1.800 53.856 52.037 0.032 0.000 0.627 302 A CB -0.554 18.456 19.000 0.017 0.000 0.818 302 A HN 0.358 nan 8.150 nan 0.000 0.445 303 R N -1.193 119.309 120.500 0.004 0.000 2.075 303 R HA -0.086 4.257 4.340 0.006 0.000 0.232 303 R C 1.792 178.053 176.300 -0.065 0.000 1.126 303 R CA 1.739 57.805 56.100 -0.056 0.000 0.963 303 R CB -0.892 29.352 30.300 -0.092 0.000 0.858 303 R HN 0.490 nan 8.270 nan 0.000 0.435 304 F N 1.666 121.533 119.950 -0.137 0.000 2.126 304 F HA -0.177 4.359 4.527 0.014 0.000 0.299 304 F C 1.614 177.353 175.800 -0.100 0.000 1.096 304 F CA 2.052 59.981 58.000 -0.117 0.000 1.255 304 F CB -0.323 38.656 39.000 -0.035 0.000 0.997 304 F HN 0.158 nan 8.300 nan 0.000 0.479 305 E N -0.007 120.074 120.200 -0.199 0.000 2.077 305 E HA -0.235 4.119 4.350 0.006 0.000 0.193 305 E C 2.085 178.510 176.600 -0.291 0.000 0.989 305 E CA 1.670 57.934 56.400 -0.226 0.000 0.800 305 E CB -0.260 29.430 29.700 -0.016 0.000 0.746 305 E HN 0.588 nan 8.360 nan 0.000 0.452 306 E N 0.756 120.837 120.200 -0.200 0.000 2.051 306 E HA -0.182 4.171 4.350 0.006 0.000 0.192 306 E C 2.191 178.643 176.600 -0.247 0.000 0.991 306 E CA 0.834 57.124 56.400 -0.183 0.000 0.799 306 E CB -0.115 29.514 29.700 -0.120 0.000 0.748 306 E HN 0.218 nan 8.360 nan 0.000 0.449 307 L N 0.047 121.105 121.223 -0.276 0.000 2.079 307 L HA -0.207 4.136 4.340 0.006 0.000 0.210 307 L C 1.870 178.527 176.870 -0.355 0.000 1.081 307 L CA 0.724 55.410 54.840 -0.255 0.000 0.752 307 L CB -0.149 41.789 42.059 -0.202 0.000 0.896 307 L HN 0.318 nan 8.230 nan 0.000 0.433 308 C N -1.325 117.579 119.300 -0.659 0.000 2.974 308 C HA 0.094 4.558 4.460 0.006 0.000 0.282 308 C C 2.701 177.083 174.990 -1.013 0.000 1.292 308 C CA 0.050 58.514 59.018 -0.924 0.000 1.710 308 C CB -0.866 25.887 27.740 -1.646 0.000 2.036 308 C HN 0.597 nan 8.230 nan 0.000 0.629 309 S N 2.836 118.164 115.700 -0.620 0.000 2.370 309 S HA -0.249 4.225 4.470 0.006 0.000 0.226 309 S C 1.567 176.037 174.600 -0.217 0.000 1.033 309 S CA 2.209 60.194 58.200 -0.358 0.000 1.011 309 S CB -0.485 62.605 63.200 -0.182 0.000 0.852 309 S HN 0.777 nan 8.310 nan 0.000 0.457 310 D N 2.308 122.594 120.400 -0.189 0.000 2.117 310 D HA -0.121 4.523 4.640 0.006 0.000 0.197 310 D C 2.107 178.364 176.300 -0.073 0.000 0.987 310 D CA 0.999 54.941 54.000 -0.098 0.000 0.829 310 D CB -0.685 40.070 40.800 -0.076 0.000 0.961 310 D HN 0.486 nan 8.370 nan 0.000 0.460 311 L N -0.686 120.461 121.223 -0.127 0.000 2.005 311 L HA -0.133 4.210 4.340 0.006 0.000 0.207 311 L C 2.781 179.707 176.870 0.094 0.000 1.072 311 L CA 0.940 55.780 54.840 0.001 0.000 0.744 311 L CB -0.555 41.569 42.059 0.109 0.000 0.895 311 L HN -0.109 nan 8.230 nan 0.000 0.433 312 F N 0.679 120.563 119.950 -0.111 0.000 2.065 312 F HA -0.220 4.312 4.527 0.008 0.000 0.298 312 F C 2.782 178.532 175.800 -0.083 0.000 1.112 312 F CA 1.239 59.149 58.000 -0.149 0.000 1.212 312 F CB -1.132 37.729 39.000 -0.232 0.000 0.975 312 F HN -0.024 nan 8.300 nan 0.000 0.476 313 R N 0.255 120.833 120.500 0.129 0.000 2.105 313 R HA -0.155 4.188 4.340 0.006 0.000 0.239 313 R C 2.395 178.729 176.300 0.056 0.000 1.135 313 R CA 1.653 57.795 56.100 0.070 0.000 0.967 313 R CB -0.656 29.667 30.300 0.038 0.000 0.861 313 R HN 0.399 nan 8.270 nan 0.000 0.442 314 S N 0.096 115.823 115.700 0.045 0.000 2.469 314 S HA -0.132 4.342 4.470 0.006 0.000 0.238 314 S C 1.936 176.562 174.600 0.044 0.000 0.998 314 S CA 1.482 59.707 58.200 0.042 0.000 0.957 314 S CB -0.510 62.712 63.200 0.036 0.000 0.764 314 S HN 0.472 nan 8.310 nan 0.000 0.514 315 T N 0.035 114.582 114.554 -0.011 0.000 3.051 315 T HA 0.180 4.534 4.350 0.006 0.000 0.269 315 T C 1.561 176.396 174.700 0.224 0.000 1.127 315 T CA 0.635 62.685 62.100 -0.082 0.000 1.107 315 T CB -0.607 68.097 68.868 -0.273 0.000 0.898 315 T HN 0.453 nan 8.240 nan 0.000 0.517 316 L N 0.283 121.565 121.223 0.098 0.000 2.375 316 L HA 0.210 4.554 4.340 0.006 0.000 0.215 316 L C 3.417 180.276 176.870 -0.018 0.000 1.108 316 L CA 1.010 55.823 54.840 -0.046 0.000 0.830 316 L CB -0.851 41.151 42.059 -0.094 0.000 0.959 316 L HN 0.478 nan 8.230 nan 0.000 0.457 317 E N 1.390 121.634 120.200 0.072 0.000 2.051 317 E HA -0.181 4.172 4.350 0.006 0.000 0.192 317 E C -0.165 176.485 176.600 0.083 0.000 0.991 317 E CA 1.331 57.778 56.400 0.079 0.000 0.799 317 E CB -2.074 27.674 29.700 0.080 0.000 0.748 317 E HN 0.376 nan 8.360 nan 0.000 0.449 318 P HA -0.067 nan 4.420 nan 0.000 0.218 318 P C 1.644 178.972 177.300 0.046 0.000 1.149 318 P CA 1.082 64.231 63.100 0.080 0.000 0.817 318 P CB 0.135 31.892 31.700 0.095 0.000 0.785 319 V N 0.156 120.108 119.914 0.063 0.000 2.343 319 V HA -0.249 3.875 4.120 0.006 0.000 0.247 319 V C 2.444 178.566 176.094 0.046 0.000 1.051 319 V CA 1.887 64.205 62.300 0.030 0.000 1.036 319 V CB -0.997 30.736 31.823 -0.150 0.000 0.654 319 V HN 0.212 nan 8.190 nan 0.000 0.451 320 E N 0.126 120.354 120.200 0.047 0.000 2.072 320 E HA -0.239 4.114 4.350 0.006 0.000 0.190 320 E C 2.381 179.039 176.600 0.096 0.000 0.982 320 E CA 1.172 57.656 56.400 0.141 0.000 0.803 320 E CB -0.078 29.721 29.700 0.166 0.000 0.755 320 E HN 0.508 nan 8.360 nan 0.000 0.453 321 K N 0.279 120.720 120.400 0.069 0.000 2.057 321 K HA -0.163 4.161 4.320 0.006 0.000 0.207 321 K C 2.032 178.661 176.600 0.049 0.000 1.049 321 K CA 1.182 57.499 56.287 0.051 0.000 0.931 321 K CB -0.163 32.360 32.500 0.038 0.000 0.714 321 K HN 0.122 nan 8.250 nan 0.000 0.440 322 A N 1.593 124.442 122.820 0.048 0.000 1.877 322 A HA -0.135 4.188 4.320 0.006 0.000 0.216 322 A C 2.204 179.831 177.584 0.072 0.000 1.186 322 A CA 1.309 53.375 52.037 0.049 0.000 0.620 322 A CB -0.656 18.368 19.000 0.040 0.000 0.822 322 A HN 0.327 nan 8.150 nan 0.000 0.443 323 L N -1.297 119.985 121.223 0.098 0.000 2.042 323 L HA -0.217 4.127 4.340 0.006 0.000 0.210 323 L C 2.830 179.746 176.870 0.077 0.000 1.076 323 L CA 1.877 56.781 54.840 0.108 0.000 0.749 323 L CB -0.431 41.710 42.059 0.138 0.000 0.893 323 L HN 0.441 nan 8.230 nan 0.000 0.432 324 R N 0.153 120.694 120.500 0.067 0.000 2.073 324 R HA -0.189 4.155 4.340 0.006 0.000 0.234 324 R C 1.937 178.263 176.300 0.044 0.000 1.134 324 R CA 1.993 58.122 56.100 0.050 0.000 0.952 324 R CB -0.137 30.190 30.300 0.045 0.000 0.850 324 R HN 0.296 nan 8.270 nan 0.000 0.433 325 D N 0.013 120.439 120.400 0.044 0.000 2.149 325 D HA -0.144 4.500 4.640 0.006 0.000 0.198 325 D C 1.502 177.828 176.300 0.043 0.000 0.990 325 D CA 1.574 55.597 54.000 0.039 0.000 0.839 325 D CB -0.226 40.595 40.800 0.036 0.000 0.948 325 D HN 0.405 nan 8.370 nan 0.000 0.460 326 A N 0.176 123.027 122.820 0.052 0.000 2.209 326 A HA -0.060 4.264 4.320 0.006 0.000 0.212 326 A C 0.701 178.316 177.584 0.051 0.000 1.158 326 A CA 0.392 52.463 52.037 0.056 0.000 0.742 326 A CB -0.373 18.669 19.000 0.070 0.000 0.790 326 A HN 0.230 nan 8.150 nan 0.000 0.472 327 K N -1.436 118.992 120.400 0.046 0.000 3.150 327 K HA -0.152 4.171 4.320 0.006 0.000 0.267 327 K C -0.924 175.701 176.600 0.042 0.000 1.028 327 K CA 0.664 56.975 56.287 0.039 0.000 0.753 327 K CB -1.885 30.635 32.500 0.032 0.000 1.288 327 K HN 0.524 nan 8.250 nan 0.000 0.473 328 L N -0.164 121.090 121.223 0.051 0.000 2.370 328 L HA 0.408 4.752 4.340 0.006 0.000 0.266 328 L C 0.282 177.181 176.870 0.049 0.000 1.002 328 L CA -1.038 53.835 54.840 0.054 0.000 0.818 328 L CB 1.705 43.810 42.059 0.077 0.000 1.325 328 L HN 0.094 nan 8.230 nan 0.000 0.418 329 D N 1.158 121.577 120.400 0.032 0.000 2.283 329 D HA 0.103 4.747 4.640 0.006 0.000 0.248 329 D C 0.624 176.947 176.300 0.037 0.000 1.072 329 D CA -0.357 53.650 54.000 0.012 0.000 0.929 329 D CB 1.822 42.614 40.800 -0.013 0.000 1.182 329 D HN 0.573 nan 8.370 nan 0.000 0.433 330 K N 1.545 121.944 120.400 -0.001 0.000 2.152 330 K HA -0.123 4.200 4.320 0.006 0.000 0.206 330 K C 1.632 178.331 176.600 0.165 0.000 1.048 330 K CA 1.226 57.557 56.287 0.073 0.000 0.933 330 K CB -0.162 32.140 32.500 -0.330 0.000 0.721 330 K HN 0.261 nan 8.250 nan 0.000 0.447 331 A N 1.578 124.421 122.820 0.038 0.000 2.172 331 A HA -0.118 4.206 4.320 0.006 0.000 0.216 331 A C 1.650 179.214 177.584 -0.032 0.000 1.154 331 A CA 0.879 52.925 52.037 0.015 0.000 0.701 331 A CB -0.306 18.680 19.000 -0.023 0.000 0.789 331 A HN 0.444 nan 8.150 nan 0.000 0.465 332 Q N -0.454 119.335 119.800 -0.019 0.000 2.360 332 Q HA 0.204 4.548 4.340 0.006 0.000 0.202 332 Q C -0.427 175.507 176.000 -0.110 0.000 0.915 332 Q CA -0.144 55.608 55.803 -0.085 0.000 0.943 332 Q CB 0.429 29.157 28.738 -0.017 0.000 1.064 332 Q HN 0.451 nan 8.270 nan 0.000 0.511 333 I N 1.307 121.874 120.570 -0.004 0.000 2.337 333 I HA 0.043 4.217 4.170 0.006 0.000 0.291 333 I C 0.715 176.782 176.117 -0.084 0.000 1.046 333 I CA 0.075 61.395 61.300 0.033 0.000 1.324 333 I CB 0.766 38.856 38.000 0.150 0.000 1.409 333 I HN 0.151 nan 8.210 nan 0.000 0.494 334 H N 3.387 122.453 119.070 -0.006 0.000 2.403 334 H HA 0.090 4.650 4.556 0.006 0.000 0.298 334 H C -0.265 175.019 175.328 -0.074 0.000 1.059 334 H CA 0.966 56.995 56.048 -0.031 0.000 1.363 334 H CB 0.267 30.014 29.762 -0.025 0.000 1.410 334 H HN 0.497 nan 8.280 nan 0.000 0.528 335 D N 0.136 120.554 120.400 0.029 0.000 2.896 335 D HA 0.296 4.940 4.640 0.006 0.000 0.241 335 D C -0.970 175.233 176.300 -0.161 0.000 1.188 335 D CA -0.384 53.566 54.000 -0.084 0.000 0.879 335 D CB 3.327 44.088 40.800 -0.066 0.000 1.553 335 D HN -0.150 nan 8.370 nan 0.000 0.515 336 V N 1.788 121.541 119.914 -0.267 0.000 2.417 336 V HA 0.388 4.511 4.120 0.006 0.000 0.291 336 V C 0.007 175.955 176.094 -0.243 0.000 1.024 336 V CA -0.701 61.416 62.300 -0.304 0.000 0.861 336 V CB 1.966 33.456 31.823 -0.554 0.000 0.985 336 V HN 0.319 nan 8.190 nan 0.000 0.436 337 V N 6.117 125.940 119.914 -0.153 0.000 2.448 337 V HA 0.454 4.578 4.120 0.006 0.000 0.295 337 V C -0.157 175.929 176.094 -0.014 0.000 1.025 337 V CA -0.611 61.594 62.300 -0.159 0.000 0.859 337 V CB 1.900 33.656 31.823 -0.112 0.000 0.988 337 V HN 0.638 nan 8.190 nan 0.000 0.431 338 L N 5.458 126.674 121.223 -0.012 0.000 2.281 338 L HA 0.580 4.923 4.340 0.006 0.000 0.285 338 L C -0.573 176.369 176.870 0.121 0.000 1.074 338 L CA -0.221 54.674 54.840 0.092 0.000 0.817 338 L CB 1.337 43.423 42.059 0.045 0.000 1.168 338 L HN 0.394 nan 8.230 nan 0.000 0.434 339 V N 1.849 121.856 119.914 0.156 0.000 2.876 339 V HA 0.895 5.019 4.120 0.006 0.000 0.312 339 V C 0.160 176.323 176.094 0.116 0.000 1.085 339 V CA -0.553 61.813 62.300 0.111 0.000 0.945 339 V CB 1.776 33.648 31.823 0.081 0.000 1.017 339 V HN 0.968 nan 8.190 nan 0.000 0.428 340 G N 2.448 111.296 108.800 0.080 0.000 2.788 340 G HA2 0.209 4.172 3.960 0.006 0.000 0.686 340 G HA3 0.209 4.172 3.960 0.006 0.000 0.686 340 G C 0.648 175.592 174.900 0.073 0.000 1.147 340 G CA -0.091 45.057 45.100 0.079 0.000 0.755 340 G HN 1.446 nan 8.290 nan 0.000 0.634 341 G N 0.119 108.943 108.800 0.039 0.000 2.448 341 G HA2 0.045 4.008 3.960 0.006 0.000 0.219 341 G HA3 0.045 4.008 3.960 0.006 0.000 0.219 341 G C 1.959 176.896 174.900 0.061 0.000 1.127 341 G CA 1.940 47.044 45.100 0.007 0.000 0.766 341 G HN 1.344 nan 8.290 nan 0.000 0.552 342 S N 0.344 116.121 115.700 0.129 0.000 2.481 342 S HA -0.085 4.389 4.470 0.006 0.000 0.231 342 S C 2.453 177.145 174.600 0.155 0.000 0.996 342 S CA 1.449 59.779 58.200 0.217 0.000 0.942 342 S CB -0.221 63.207 63.200 0.380 0.000 0.768 342 S HN 0.691 nan 8.310 nan 0.000 0.520 343 T N -0.219 114.420 114.554 0.142 0.000 3.160 343 T HA 0.148 4.502 4.350 0.006 0.000 0.257 343 T C 1.289 176.010 174.700 0.036 0.000 1.147 343 T CA 0.143 62.313 62.100 0.117 0.000 1.064 343 T CB -0.198 68.783 68.868 0.188 0.000 0.949 343 T HN 0.255 nan 8.240 nan 0.000 0.526 344 R N 0.313 120.831 120.500 0.030 0.000 2.299 344 R HA 0.341 4.685 4.340 0.006 0.000 0.197 344 R C 0.294 176.587 176.300 -0.013 0.000 0.971 344 R CA 0.059 56.161 56.100 0.003 0.000 1.030 344 R CB -0.207 30.095 30.300 0.002 0.000 0.932 344 R HN 0.461 nan 8.270 nan 0.000 0.477 345 I N 2.583 123.137 120.570 -0.026 0.000 2.505 345 I HA 0.014 4.188 4.170 0.006 0.000 0.287 345 I C -1.518 174.523 176.117 -0.126 0.000 1.104 345 I CA -1.700 59.562 61.300 -0.063 0.000 1.387 345 I CB 1.103 39.015 38.000 -0.147 0.000 1.404 345 I HN -0.189 nan 8.210 nan 0.000 0.528 346 P HA -0.198 nan 4.420 nan 0.000 0.216 346 P C 1.501 178.720 177.300 -0.135 0.000 1.150 346 P CA 1.097 64.147 63.100 -0.084 0.000 0.837 346 P CB 0.207 31.883 31.700 -0.039 0.000 0.786 347 K N -0.137 120.152 120.400 -0.185 0.000 2.147 347 K HA -0.084 4.240 4.320 0.006 0.000 0.205 347 K C 1.770 178.158 176.600 -0.353 0.000 1.049 347 K CA 1.172 57.318 56.287 -0.235 0.000 0.936 347 K CB -1.181 31.190 32.500 -0.216 0.000 0.722 347 K HN -0.097 nan 8.250 nan 0.000 0.446 348 V N 1.185 120.794 119.914 -0.508 0.000 2.358 348 V HA -0.259 3.864 4.120 0.006 0.000 0.246 348 V C 2.252 178.180 176.094 -0.277 0.000 1.047 348 V CA 1.927 63.965 62.300 -0.436 0.000 1.035 348 V CB -0.489 31.095 31.823 -0.399 0.000 0.658 348 V HN 0.426 nan 8.190 nan 0.000 0.452 349 Q N 0.020 119.690 119.800 -0.215 0.000 2.084 349 Q HA -0.256 4.087 4.340 0.006 0.000 0.202 349 Q C 2.381 178.297 176.000 -0.140 0.000 0.978 349 Q CA 1.735 57.434 55.803 -0.173 0.000 0.844 349 Q CB -0.312 28.355 28.738 -0.118 0.000 0.898 349 Q HN 0.590 nan 8.270 nan 0.000 0.426 350 K N 1.276 121.604 120.400 -0.120 0.000 2.057 350 K HA -0.156 4.167 4.320 0.006 0.000 0.207 350 K C 2.050 178.612 176.600 -0.063 0.000 1.049 350 K CA 0.987 57.228 56.287 -0.076 0.000 0.931 350 K CB -0.094 32.368 32.500 -0.064 0.000 0.714 350 K HN 0.167 nan 8.250 nan 0.000 0.440 351 L N 0.886 122.053 121.223 -0.093 0.000 2.046 351 L HA -0.201 4.142 4.340 0.006 0.000 0.208 351 L C 2.571 179.421 176.870 -0.033 0.000 1.077 351 L CA 0.553 55.360 54.840 -0.054 0.000 0.747 351 L CB -0.385 41.632 42.059 -0.071 0.000 0.896 351 L HN 0.246 nan 8.230 nan 0.000 0.432 352 L N -0.255 120.885 121.223 -0.139 0.000 2.056 352 L HA -0.224 4.120 4.340 0.006 0.000 0.207 352 L C 2.545 179.489 176.870 0.122 0.000 1.078 352 L CA 1.716 56.478 54.840 -0.131 0.000 0.749 352 L CB -0.596 41.175 42.059 -0.480 0.000 0.901 352 L HN 0.269 nan 8.230 nan 0.000 0.433 353 Q N -0.935 118.886 119.800 0.036 0.000 2.079 353 Q HA -0.218 4.125 4.340 0.006 0.000 0.200 353 Q C 1.686 177.755 176.000 0.116 0.000 0.974 353 Q CA 1.980 57.830 55.803 0.078 0.000 0.840 353 Q CB -0.010 28.729 28.738 0.000 0.000 0.898 353 Q HN 0.505 nan 8.270 nan 0.000 0.430 354 D N -0.068 120.379 120.400 0.078 0.000 2.117 354 D HA -0.164 4.480 4.640 0.006 0.000 0.197 354 D C 1.500 177.843 176.300 0.072 0.000 0.987 354 D CA 0.894 54.928 54.000 0.056 0.000 0.829 354 D CB -0.444 40.377 40.800 0.035 0.000 0.961 354 D HN 0.289 nan 8.370 nan 0.000 0.460 355 F N 0.396 120.327 119.950 -0.031 0.000 2.120 355 F HA -0.202 4.328 4.527 0.006 0.000 0.300 355 F C 1.438 177.131 175.800 -0.179 0.000 1.095 355 F CA 1.211 59.151 58.000 -0.100 0.000 1.249 355 F CB -0.224 38.711 39.000 -0.108 0.000 0.995 355 F HN -0.154 nan 8.300 nan 0.000 0.480 356 F N 1.800 121.815 119.950 0.108 0.000 2.696 356 F HA 0.173 4.704 4.527 0.007 0.000 0.296 356 F C 0.639 176.401 175.800 -0.063 0.000 1.181 356 F CA -0.129 57.873 58.000 0.003 0.000 1.411 356 F CB -0.997 38.050 39.000 0.079 0.000 1.014 356 F HN -0.010 nan 8.300 nan 0.000 0.512 357 N N 0.923 119.620 118.700 -0.005 0.000 2.716 357 N HA -0.227 4.517 4.740 0.006 0.000 0.250 357 N C 1.277 176.799 175.510 0.020 0.000 1.033 357 N CA 1.137 54.175 53.050 -0.021 0.000 0.727 357 N CB -1.360 37.093 38.487 -0.057 0.000 0.950 357 N HN 0.651 nan 8.380 nan 0.000 0.541 358 G N -0.966 107.861 108.800 0.045 0.000 2.157 358 G HA2 -0.365 3.598 3.960 0.006 0.000 0.248 358 G HA3 -0.365 3.598 3.960 0.006 0.000 0.248 358 G C 0.055 174.969 174.900 0.025 0.000 0.979 358 G CA 0.540 45.656 45.100 0.026 0.000 0.650 358 G HN 0.631 nan 8.290 nan 0.000 0.529 359 K N 1.265 121.697 120.400 0.054 0.000 2.489 359 K HA 0.186 4.510 4.320 0.006 0.000 0.278 359 K C 0.579 177.156 176.600 -0.039 0.000 1.000 359 K CA 0.007 56.299 56.287 0.008 0.000 1.012 359 K CB 0.193 32.699 32.500 0.010 0.000 0.903 359 K HN 0.450 nan 8.250 nan 0.000 0.485 360 E N 3.775 123.940 120.200 -0.058 0.000 2.384 360 E HA 0.018 4.371 4.350 0.006 0.000 0.266 360 E C -0.344 176.182 176.600 -0.125 0.000 1.012 360 E CA 0.022 56.376 56.400 -0.076 0.000 0.901 360 E CB 0.669 30.330 29.700 -0.063 0.000 0.967 360 E HN 0.392 nan 8.360 nan 0.000 0.435 361 L N 2.938 124.082 121.223 -0.130 0.000 2.325 361 L HA 0.257 4.600 4.340 0.006 0.000 0.279 361 L C 0.511 177.267 176.870 -0.189 0.000 1.054 361 L CA -0.776 53.959 54.840 -0.175 0.000 0.804 361 L CB 0.762 42.729 42.059 -0.153 0.000 1.200 361 L HN 0.344 nan 8.230 nan 0.000 0.436 362 N N 3.449 121.977 118.700 -0.286 0.000 2.405 362 N HA 0.078 4.822 4.740 0.006 0.000 0.260 362 N C 0.096 175.431 175.510 -0.292 0.000 1.152 362 N CA 0.051 52.834 53.050 -0.445 0.000 0.948 362 N CB 0.871 38.812 38.487 -0.910 0.000 1.111 362 N HN 0.628 nan 8.380 nan 0.000 0.485 363 K N -1.201 119.151 120.400 -0.080 0.000 2.614 363 K HA 0.078 4.402 4.320 0.006 0.000 0.190 363 K C 0.852 177.508 176.600 0.094 0.000 1.255 363 K CA -0.295 56.018 56.287 0.043 0.000 1.099 363 K CB -0.129 32.364 32.500 -0.012 0.000 1.023 363 K HN 0.222 nan 8.250 nan 0.000 0.576 364 S N 0.805 116.597 115.700 0.153 0.000 2.402 364 S HA 0.035 4.508 4.470 0.006 0.000 0.229 364 S C 0.959 175.562 174.600 0.005 0.000 1.021 364 S CA 0.158 58.407 58.200 0.082 0.000 0.974 364 S CB -0.605 62.653 63.200 0.097 0.000 0.800 364 S HN 0.335 nan 8.310 nan 0.000 0.484 365 I N 3.118 123.669 120.570 -0.032 0.000 2.371 365 I HA 0.158 4.332 4.170 0.006 0.000 0.290 365 I C -0.272 175.798 176.117 -0.079 0.000 1.028 365 I CA -0.670 60.493 61.300 -0.228 0.000 1.345 365 I CB 0.341 37.943 38.000 -0.662 0.000 1.407 365 I HN 0.051 nan 8.210 nan 0.000 0.501 366 N N 8.775 127.433 118.700 -0.069 0.000 2.301 366 N HA -0.053 4.691 4.740 0.006 0.000 0.267 366 N C -1.669 173.831 175.510 -0.018 0.000 1.304 366 N CA -0.757 52.275 53.050 -0.029 0.000 0.851 366 N CB 0.475 38.946 38.487 -0.026 0.000 1.070 366 N HN 0.348 nan 8.380 nan 0.000 0.483 367 P HA -0.112 nan 4.420 nan 0.000 0.220 367 P C 0.581 177.893 177.300 0.021 0.000 1.148 367 P CA 1.026 64.145 63.100 0.033 0.000 0.803 367 P CB 0.209 31.941 31.700 0.054 0.000 0.782 368 D N -0.533 119.868 120.400 0.001 0.000 2.371 368 D HA -0.129 4.514 4.640 0.006 0.000 0.221 368 D C 1.111 177.411 176.300 0.000 0.000 0.986 368 D CA 0.849 54.844 54.000 -0.007 0.000 0.899 368 D CB -0.667 40.103 40.800 -0.050 0.000 0.902 368 D HN 0.301 nan 8.370 nan 0.000 0.530 369 E N -0.306 119.893 120.200 -0.002 0.000 2.514 369 E HA 0.313 4.667 4.350 0.006 0.000 0.215 369 E C 1.801 178.413 176.600 0.020 0.000 0.946 369 E CA 0.252 56.659 56.400 0.013 0.000 1.038 369 E CB 0.498 30.208 29.700 0.018 0.000 1.069 369 E HN 0.243 nan 8.360 nan 0.000 0.503 370 A N 1.266 124.074 122.820 -0.020 0.000 1.933 370 A HA -0.131 4.193 4.320 0.006 0.000 0.218 370 A C 2.388 179.971 177.584 -0.002 0.000 1.175 370 A CA 1.101 53.100 52.037 -0.063 0.000 0.628 370 A CB -0.536 18.442 19.000 -0.037 0.000 0.814 370 A HN 0.101 nan 8.150 nan 0.000 0.444 371 V N -0.241 119.677 119.914 0.007 0.000 2.307 371 V HA -0.226 3.898 4.120 0.006 0.000 0.245 371 V C 3.065 179.162 176.094 0.005 0.000 1.045 371 V CA 1.906 64.203 62.300 -0.005 0.000 1.024 371 V CB -1.233 30.576 31.823 -0.023 0.000 0.651 371 V HN 0.605 nan 8.190 nan 0.000 0.449 372 A N -1.123 121.708 122.820 0.017 0.000 1.940 372 A HA -0.281 4.043 4.320 0.006 0.000 0.219 372 A C 2.153 179.752 177.584 0.025 0.000 1.176 372 A CA 2.128 54.172 52.037 0.011 0.000 0.631 372 A CB -0.762 18.243 19.000 0.009 0.000 0.814 372 A HN 0.639 nan 8.150 nan 0.000 0.446 373 Y N 0.621 120.861 120.300 -0.099 0.000 2.145 373 Y HA -0.046 4.508 4.550 0.007 0.000 0.286 373 Y C 2.518 178.324 175.900 -0.157 0.000 1.145 373 Y CA 1.547 59.565 58.100 -0.137 0.000 1.148 373 Y CB -0.775 37.586 38.460 -0.165 0.000 0.981 373 Y HN 0.236 nan 8.280 nan 0.000 0.507 374 G N -0.481 108.403 108.800 0.140 0.000 2.422 374 G HA2 -0.235 3.729 3.960 0.006 0.000 0.218 374 G HA3 -0.235 3.729 3.960 0.006 0.000 0.218 374 G C 1.820 176.700 174.900 -0.033 0.000 1.146 374 G CA 0.870 45.991 45.100 0.035 0.000 0.769 374 G HN 0.587 nan 8.290 nan 0.000 0.547 375 A N 1.139 123.939 122.820 -0.033 0.000 1.933 375 A HA 0.252 4.576 4.320 0.006 0.000 0.218 375 A C 2.780 180.338 177.584 -0.043 0.000 1.175 375 A CA 2.193 54.206 52.037 -0.040 0.000 0.628 375 A CB -0.663 18.316 19.000 -0.035 0.000 0.814 375 A HN 0.738 nan 8.150 nan 0.000 0.444 376 A N -0.611 122.165 122.820 -0.074 0.000 1.898 376 A HA 0.044 4.368 4.320 0.006 0.000 0.216 376 A C 2.225 179.763 177.584 -0.076 0.000 1.181 376 A CA 1.674 53.662 52.037 -0.081 0.000 0.620 376 A CB -0.840 18.070 19.000 -0.150 0.000 0.819 376 A HN 0.357 nan 8.150 nan 0.000 0.442 377 V N -0.275 119.524 119.914 -0.192 0.000 2.261 377 V HA -0.275 3.849 4.120 0.006 0.000 0.246 377 V C 2.745 178.831 176.094 -0.013 0.000 1.047 377 V CA 2.329 64.502 62.300 -0.211 0.000 1.015 377 V CB -0.773 30.868 31.823 -0.303 0.000 0.642 377 V HN 0.626 nan 8.190 nan 0.000 0.446 378 Q N 0.361 120.148 119.800 -0.022 0.000 2.135 378 Q HA -0.159 4.184 4.340 0.006 0.000 0.204 378 Q C 2.152 178.167 176.000 0.025 0.000 0.981 378 Q CA 2.178 57.985 55.803 0.006 0.000 0.856 378 Q CB -0.740 27.988 28.738 -0.016 0.000 0.902 378 Q HN 0.624 nan 8.270 nan 0.000 0.425 379 A N -0.063 122.772 122.820 0.024 0.000 1.902 379 A HA -0.066 4.257 4.320 0.006 0.000 0.217 379 A C 2.248 179.862 177.584 0.050 0.000 1.181 379 A CA 1.893 53.951 52.037 0.035 0.000 0.623 379 A CB -1.047 17.975 19.000 0.037 0.000 0.818 379 A HN 0.471 nan 8.150 nan 0.000 0.443 380 A N -0.527 122.352 122.820 0.099 0.000 1.902 380 A HA 0.017 4.341 4.320 0.006 0.000 0.217 380 A C 2.215 179.850 177.584 0.084 0.000 1.181 380 A CA 1.701 53.811 52.037 0.122 0.000 0.623 380 A CB -0.944 18.245 19.000 0.315 0.000 0.818 380 A HN 0.387 nan 8.150 nan 0.000 0.443 381 V N 0.121 120.092 119.914 0.095 0.000 2.287 381 V HA -0.284 3.839 4.120 0.006 0.000 0.248 381 V C 2.522 178.635 176.094 0.032 0.000 1.053 381 V CA 2.145 64.484 62.300 0.065 0.000 1.027 381 V CB -0.768 31.093 31.823 0.064 0.000 0.646 381 V HN 0.577 nan 8.190 nan 0.000 0.447 382 L N -1.187 120.050 121.223 0.023 0.000 2.217 382 L HA -0.085 4.259 4.340 0.006 0.000 0.211 382 L C 2.416 179.273 176.870 -0.022 0.000 1.107 382 L CA 0.801 55.644 54.840 0.005 0.000 0.783 382 L CB -0.409 41.655 42.059 0.009 0.000 0.919 382 L HN 0.287 nan 8.230 nan 0.000 0.442 383 M N -0.262 119.318 119.600 -0.032 0.000 2.476 383 M HA 0.060 4.544 4.480 0.006 0.000 0.262 383 M C 1.403 177.670 176.300 -0.055 0.000 1.079 383 M CA 0.457 55.713 55.300 -0.074 0.000 1.104 383 M CB -1.315 31.236 32.600 -0.081 0.000 1.409 383 M HN 0.170 nan 8.290 nan 0.000 0.467 384 G N -0.035 108.748 108.800 -0.027 0.000 2.516 384 G HA2 0.220 4.183 3.960 0.006 0.000 0.276 384 G HA3 0.220 4.183 3.960 0.006 0.000 0.276 384 G C -0.194 174.695 174.900 -0.020 0.000 1.390 384 G CA -0.513 44.574 45.100 -0.023 0.000 1.050 384 G HN 0.181 nan 8.290 nan 0.000 0.519 385 D N 0.000 120.391 120.400 -0.014 0.000 6.856 385 D HA 0.000 4.644 4.640 0.006 0.000 0.175 385 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 385 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 385 D HN 0.000 nan 8.370 nan 0.000 0.683