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 3cid_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.913 174.900 0.022 0.000 0.946 58 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 59 S N -0.202 115.449 115.700 -0.080 0.000 2.614 59 S HA 0.716 5.186 4.470 -0.000 0.000 0.275 59 S C -1.309 173.189 174.600 -0.171 0.000 1.161 59 S CA -0.717 57.494 58.200 0.017 0.000 0.969 59 S CB 1.320 64.498 63.200 -0.036 0.000 1.059 59 S HN 0.196 nan 8.310 nan 0.000 0.482 60 F N 2.279 122.262 119.950 0.056 0.000 2.627 60 F HA 0.356 4.883 4.527 -0.000 0.000 0.329 60 F C 1.288 177.123 175.800 0.057 0.000 1.378 60 F CA -1.167 56.872 58.000 0.065 0.000 1.134 60 F CB 0.450 39.507 39.000 0.095 0.000 1.229 60 F HN 0.487 nan 8.300 nan 0.000 0.537 61 V N 0.644 120.639 119.914 0.134 0.000 2.527 61 V HA -0.309 3.810 4.120 -0.000 0.000 0.255 61 V C 2.447 178.609 176.094 0.112 0.000 1.081 61 V CA 2.275 64.634 62.300 0.098 0.000 1.092 61 V CB -0.400 31.451 31.823 0.047 0.000 0.673 61 V HN 0.579 nan 8.190 nan 0.000 0.470 62 E N -0.109 120.173 120.200 0.136 0.000 2.347 62 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 62 E C 1.759 178.466 176.600 0.180 0.000 1.008 62 E CA 1.127 57.616 56.400 0.148 0.000 0.852 62 E CB -0.259 29.522 29.700 0.134 0.000 0.783 62 E HN 0.623 nan 8.360 nan 0.000 0.505 63 M N 0.631 120.345 119.600 0.189 0.000 2.367 63 M HA 0.166 4.646 4.480 -0.000 0.000 0.256 63 M C 0.210 176.579 176.300 0.115 0.000 1.091 63 M CA -0.158 55.241 55.300 0.166 0.000 1.049 63 M CB 1.352 34.055 32.600 0.172 0.000 1.406 63 M HN -0.220 nan 8.290 nan 0.000 0.498 64 V N 2.912 122.891 119.914 0.108 0.000 2.673 64 V HA -0.069 4.050 4.120 -0.000 0.000 0.303 64 V C 0.191 176.296 176.094 0.019 0.000 1.046 64 V CA 0.580 62.918 62.300 0.063 0.000 1.126 64 V CB 0.164 32.023 31.823 0.059 0.000 0.934 64 V HN 0.548 nan 8.190 nan 0.000 0.487 65 D N 2.766 123.166 120.400 -0.000 0.000 2.981 65 D HA -0.168 4.472 4.640 -0.000 0.000 0.223 65 D C 0.853 177.115 176.300 -0.064 0.000 1.151 65 D CA 1.222 55.204 54.000 -0.030 0.000 0.827 65 D CB -1.189 39.590 40.800 -0.036 0.000 1.101 65 D HN 0.927 nan 8.370 nan 0.000 0.426 66 N N 0.089 118.766 118.700 -0.039 0.000 2.398 66 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 66 N C 0.401 175.885 175.510 -0.042 0.000 1.122 66 N CA 0.182 53.202 53.050 -0.051 0.000 0.866 66 N CB 0.182 38.700 38.487 0.052 0.000 0.970 66 N HN 0.351 nan 8.380 nan 0.000 0.462 67 L N 0.100 121.290 121.223 -0.054 0.000 2.334 67 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 67 L C 0.281 177.066 176.870 -0.142 0.000 1.020 67 L CA -0.881 53.907 54.840 -0.085 0.000 0.812 67 L CB 1.599 43.643 42.059 -0.025 0.000 1.264 67 L HN -0.070 nan 8.230 nan 0.000 0.439 68 R N 0.378 120.656 120.500 -0.372 0.000 2.808 68 R HA 0.839 5.179 4.340 -0.000 0.000 0.272 68 R C -0.499 175.441 176.300 -0.599 0.000 0.995 68 R CA -0.565 55.260 56.100 -0.458 0.000 0.917 68 R CB 2.313 32.331 30.300 -0.469 0.000 1.217 68 R HN 0.859 nan 8.270 nan 0.000 0.471 69 G N 0.959 109.552 108.800 -0.344 0.000 2.318 69 G HA2 0.012 3.972 3.960 -0.000 0.000 0.367 69 G HA3 0.012 3.972 3.960 -0.000 0.000 0.367 69 G C -1.797 172.732 174.900 -0.619 0.000 1.260 69 G CA -0.573 44.305 45.100 -0.370 0.000 1.055 69 G HN 0.692 nan 8.290 nan 0.000 0.484 70 K N -2.178 117.744 120.400 -0.797 0.000 2.575 70 K HA 0.697 5.017 4.320 -0.000 0.000 0.279 70 K C 1.267 177.575 176.600 -0.486 0.000 0.969 70 K CA 0.097 56.013 56.287 -0.619 0.000 0.868 70 K CB 1.375 33.740 32.500 -0.225 0.000 1.457 70 K HN 1.325 nan 8.250 nan 0.000 0.426 71 S N 0.349 115.987 115.700 -0.103 0.000 2.380 71 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 71 S C 1.866 176.480 174.600 0.024 0.000 1.043 71 S CA 1.517 59.767 58.200 0.084 0.000 1.038 71 S CB -0.995 62.291 63.200 0.143 0.000 0.872 71 S HN 0.840 nan 8.310 nan 0.000 0.456 72 G N 0.415 109.212 108.800 -0.005 0.000 2.484 72 G HA2 0.015 3.975 3.960 -0.000 0.000 0.218 72 G HA3 0.015 3.975 3.960 -0.000 0.000 0.218 72 G C 1.376 176.285 174.900 0.015 0.000 1.130 72 G CA 0.506 45.611 45.100 0.008 0.000 0.784 72 G HN 0.663 nan 8.290 nan 0.000 0.543 73 Q N -0.951 118.853 119.800 0.007 0.000 2.164 73 Q HA 0.389 4.729 4.340 -0.000 0.000 0.226 73 Q C 0.681 176.823 176.000 0.237 0.000 0.813 73 Q CA 0.145 56.003 55.803 0.091 0.000 0.978 73 Q CB 1.790 30.555 28.738 0.043 0.000 1.149 73 Q HN 0.434 nan 8.270 nan 0.000 0.489 74 G N 0.777 109.612 108.800 0.058 0.000 2.663 74 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 74 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 74 G C -1.338 173.499 174.900 -0.106 0.000 1.246 74 G CA -0.981 44.134 45.100 0.026 0.000 0.795 74 G HN 0.120 nan 8.290 nan 0.000 0.627 75 Y N 0.337 120.637 120.300 -0.000 0.000 2.330 75 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 75 Y C 0.740 176.604 175.900 -0.060 0.000 1.036 75 Y CA -0.145 57.920 58.100 -0.057 0.000 1.125 75 Y CB 1.592 40.000 38.460 -0.087 0.000 1.194 75 Y HN 0.790 nan 8.280 nan 0.000 0.469 76 Y N 0.333 120.674 120.300 0.069 0.000 2.536 76 Y HA 0.823 5.373 4.550 -0.000 0.000 0.347 76 Y C -1.642 174.283 175.900 0.042 0.000 1.000 76 Y CA -1.744 56.357 58.100 0.003 0.000 1.051 76 Y CB 0.947 39.431 38.460 0.041 0.000 1.259 76 Y HN 0.418 nan 8.280 nan 0.000 0.468 77 V N 1.970 121.995 119.914 0.185 0.000 2.769 77 V HA 0.400 4.520 4.120 -0.000 0.000 0.312 77 V C -0.708 175.499 176.094 0.190 0.000 1.061 77 V CA -0.854 61.519 62.300 0.122 0.000 0.931 77 V CB 1.779 33.618 31.823 0.027 0.000 1.010 77 V HN 0.990 nan 8.190 nan 0.000 0.433 78 E N 5.163 125.477 120.200 0.191 0.000 2.313 78 E HA 0.494 4.844 4.350 -0.000 0.000 0.276 78 E C -0.862 175.787 176.600 0.082 0.000 1.031 78 E CA -0.256 56.247 56.400 0.172 0.000 0.857 78 E CB 0.916 30.744 29.700 0.213 0.000 1.040 78 E HN 0.680 nan 8.360 nan 0.000 0.408 79 M N 1.966 121.596 119.600 0.050 0.000 2.631 79 M HA 0.331 4.811 4.480 -0.000 0.000 0.288 79 M C -0.798 175.512 176.300 0.016 0.000 1.260 79 M CA -0.953 54.345 55.300 -0.003 0.000 0.842 79 M CB 2.534 35.095 32.600 -0.064 0.000 1.743 79 M HN 0.551 nan 8.290 nan 0.000 0.461 80 T N -0.327 114.232 114.554 0.008 0.000 2.861 80 T HA 0.797 5.147 4.350 -0.000 0.000 0.287 80 T C -0.710 174.005 174.700 0.025 0.000 1.003 80 T CA -0.811 61.300 62.100 0.018 0.000 0.977 80 T CB 1.457 70.336 68.868 0.018 0.000 0.996 80 T HN 0.677 nan 8.240 nan 0.000 0.448 81 V N -0.616 119.304 119.914 0.009 0.000 2.656 81 V HA 0.995 5.115 4.120 -0.000 0.000 0.307 81 V C 0.466 176.596 176.094 0.059 0.000 1.051 81 V CA 0.174 62.462 62.300 -0.020 0.000 0.893 81 V CB 0.579 32.243 31.823 -0.264 0.000 0.999 81 V HN 1.992 nan 8.190 nan 0.000 0.426 82 G N 3.199 112.069 108.800 0.117 0.000 2.756 82 G HA2 0.111 4.071 3.960 -0.000 0.000 0.678 82 G HA3 0.111 4.071 3.960 -0.000 0.000 0.678 82 G C -0.402 174.570 174.900 0.120 0.000 1.349 82 G CA -0.300 44.909 45.100 0.182 0.000 0.847 82 G HN 1.767 nan 8.290 nan 0.000 0.548 83 S N 2.493 118.263 115.700 0.116 0.000 2.756 83 S HA 0.690 5.160 4.470 -0.000 0.000 0.303 83 S C -2.045 172.594 174.600 0.065 0.000 1.135 83 S CA -0.461 57.785 58.200 0.078 0.000 1.066 83 S CB 2.712 65.955 63.200 0.072 0.000 1.008 83 S HN 0.826 nan 8.310 nan 0.000 0.482 84 P HA 0.272 nan 4.420 nan 0.000 0.272 84 P C -2.904 174.425 177.300 0.049 0.000 1.230 84 P CA -1.594 61.530 63.100 0.041 0.000 0.788 84 P CB -0.557 31.159 31.700 0.027 0.000 0.949 85 P HA 0.022 nan 4.420 nan 0.000 0.258 85 P C -0.458 176.865 177.300 0.038 0.000 1.172 85 P CA 0.954 64.079 63.100 0.041 0.000 0.762 85 P CB 0.002 31.718 31.700 0.028 0.000 0.764 86 Q N 1.957 121.786 119.800 0.048 0.000 2.347 86 Q HA 0.276 4.616 4.340 -0.000 0.000 0.262 86 Q C -0.238 175.776 176.000 0.024 0.000 0.980 86 Q CA -0.446 55.381 55.803 0.039 0.000 0.867 86 Q CB 1.045 29.830 28.738 0.079 0.000 1.242 86 Q HN 0.340 nan 8.270 nan 0.000 0.453 87 T N 3.934 118.499 114.554 0.017 0.000 2.832 87 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 87 T C -0.189 174.518 174.700 0.013 0.000 0.968 87 T CA -0.091 62.022 62.100 0.022 0.000 1.107 87 T CB 0.243 69.131 68.868 0.033 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.517 88 L N 3.403 124.640 121.223 0.023 0.000 2.445 88 L HA 0.449 4.789 4.340 -0.000 0.000 0.262 88 L C -0.175 176.725 176.870 0.050 0.000 0.974 88 L CA -1.027 53.822 54.840 0.015 0.000 0.822 88 L CB 2.256 44.322 42.059 0.011 0.000 1.339 88 L HN 0.568 nan 8.230 nan 0.000 0.409 89 N N 2.905 121.622 118.700 0.029 0.000 2.444 89 N HA 0.508 5.248 4.740 -0.000 0.000 0.271 89 N C -1.114 174.461 175.510 0.110 0.000 1.069 89 N CA -0.521 52.565 53.050 0.060 0.000 0.965 89 N CB 1.304 39.673 38.487 -0.197 0.000 1.092 89 N HN 0.254 nan 8.380 nan 0.000 0.476 90 I N 2.972 123.634 120.570 0.153 0.000 2.418 90 I HA 0.192 4.361 4.170 -0.000 0.000 0.287 90 I C -0.189 175.913 176.117 -0.024 0.000 1.008 90 I CA -0.875 60.477 61.300 0.087 0.000 1.104 90 I CB 1.330 39.381 38.000 0.085 0.000 1.264 90 I HN 0.428 nan 8.210 nan 0.000 0.438 91 L N 7.918 128.945 121.223 -0.325 0.000 2.559 91 L HA 0.075 4.415 4.340 -0.000 0.000 0.274 91 L C -0.105 176.589 176.870 -0.293 0.000 1.205 91 L CA 0.519 55.007 54.840 -0.586 0.000 0.907 91 L CB 0.517 41.796 42.059 -1.300 0.000 1.153 91 L HN 0.332 nan 8.230 nan 0.000 0.490 92 V N 5.387 125.188 119.914 -0.188 0.000 2.405 92 V HA 0.203 4.323 4.120 -0.000 0.000 0.264 92 V C -0.184 175.818 176.094 -0.153 0.000 1.048 92 V CA -0.269 61.935 62.300 -0.161 0.000 0.966 92 V CB 0.747 32.499 31.823 -0.120 0.000 1.015 92 V HN 0.788 nan 8.190 nan 0.000 0.477 93 D N 3.373 123.685 120.400 -0.147 0.000 2.440 93 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 93 D C 1.126 177.399 176.300 -0.045 0.000 1.180 93 D CA -0.206 53.743 54.000 -0.085 0.000 0.894 93 D CB 1.779 42.539 40.800 -0.066 0.000 1.111 93 D HN 0.574 nan 8.370 nan 0.000 0.544 94 T N -0.154 114.380 114.554 -0.034 0.000 3.160 94 T HA 0.124 4.474 4.350 -0.000 0.000 0.257 94 T C 1.525 176.360 174.700 0.224 0.000 1.147 94 T CA 0.367 62.498 62.100 0.051 0.000 1.064 94 T CB 0.175 68.969 68.868 -0.122 0.000 0.949 94 T HN 0.298 nan 8.240 nan 0.000 0.526 95 G N 0.848 109.746 108.800 0.163 0.000 3.189 95 G HA2 0.436 4.396 3.960 -0.000 0.000 0.225 95 G HA3 0.436 4.396 3.960 -0.000 0.000 0.225 95 G C 0.319 175.362 174.900 0.238 0.000 1.159 95 G CA 0.120 45.353 45.100 0.222 0.000 0.763 95 G HN 0.766 nan 8.290 nan 0.000 0.549 96 S N -2.043 113.757 115.700 0.166 0.000 2.705 96 S HA 0.645 5.115 4.470 -0.000 0.000 0.280 96 S C -0.050 174.603 174.600 0.088 0.000 1.174 96 S CA -0.319 57.976 58.200 0.158 0.000 0.823 96 S CB 1.798 65.207 63.200 0.349 0.000 1.162 96 S HN -0.083 nan 8.310 nan 0.000 0.487 97 S N 0.147 115.896 115.700 0.081 0.000 2.780 97 S HA 0.380 4.850 4.470 -0.000 0.000 0.248 97 S C -0.602 174.085 174.600 0.144 0.000 1.036 97 S CA -0.436 57.808 58.200 0.074 0.000 1.061 97 S CB -0.344 62.867 63.200 0.017 0.000 1.037 97 S HN 0.680 nan 8.310 nan 0.000 0.584 98 N N 1.281 120.109 118.700 0.213 0.000 2.430 98 N HA 0.455 5.195 4.740 -0.000 0.000 0.292 98 N C -1.255 174.468 175.510 0.355 0.000 1.051 98 N CA -0.427 52.800 53.050 0.294 0.000 0.917 98 N CB 1.039 39.753 38.487 0.378 0.000 1.164 98 N HN 0.277 nan 8.380 nan 0.000 0.484 99 F N 1.976 122.008 119.950 0.137 0.000 2.391 99 F HA 0.672 5.199 4.527 -0.000 0.000 0.359 99 F C -0.421 175.383 175.800 0.008 0.000 1.122 99 F CA -0.634 57.395 58.000 0.047 0.000 1.120 99 F CB 0.357 39.378 39.000 0.035 0.000 1.142 99 F HN 0.471 nan 8.300 nan 0.000 0.483 100 A N 5.790 128.422 122.820 -0.313 0.000 2.486 100 A HA 0.743 5.062 4.320 -0.000 0.000 0.300 100 A C -1.509 175.769 177.584 -0.510 0.000 1.048 100 A CA -0.522 51.171 52.037 -0.573 0.000 0.696 100 A CB 1.723 20.188 19.000 -0.891 0.000 1.278 100 A HN 1.034 nan 8.150 nan 0.000 0.405 101 V N -0.483 119.154 119.914 -0.462 0.000 2.841 101 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 101 V C 0.366 176.446 176.094 -0.023 0.000 1.090 101 V CA -0.216 61.970 62.300 -0.190 0.000 0.930 101 V CB 1.211 32.872 31.823 -0.271 0.000 1.014 101 V HN 1.804 nan 8.190 nan 0.000 0.425 102 G N 1.951 110.849 108.800 0.162 0.000 2.353 102 G HA2 0.507 4.467 3.960 -0.000 0.000 0.239 102 G HA3 0.507 4.467 3.960 -0.000 0.000 0.239 102 G C 0.557 175.522 174.900 0.109 0.000 1.295 102 G CA 0.199 45.383 45.100 0.140 0.000 0.884 102 G HN 2.036 nan 8.290 nan 0.000 0.537 103 A N 1.250 124.088 122.820 0.030 0.000 2.624 103 A HA 0.782 5.101 4.320 -0.000 0.000 0.287 103 A C 0.641 178.126 177.584 -0.166 0.000 1.087 103 A CA 0.782 52.859 52.037 0.066 0.000 0.964 103 A CB 0.134 19.149 19.000 0.025 0.000 1.231 103 A HN 1.948 nan 8.150 nan 0.000 0.551 104 A N -0.166 122.323 122.820 -0.551 0.000 2.604 104 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 104 A C -3.271 173.704 177.584 -1.016 0.000 1.067 104 A CA -1.333 50.219 52.037 -0.808 0.000 0.683 104 A CB 0.412 19.221 19.000 -0.319 0.000 1.281 104 A HN 0.005 nan 8.150 nan 0.000 0.407 105 P HA 0.149 nan 4.420 nan 0.000 0.263 105 P C -0.865 176.300 177.300 -0.225 0.000 1.175 105 P CA 0.951 63.785 63.100 -0.442 0.000 0.761 105 P CB 0.103 31.680 31.700 -0.204 0.000 0.794 106 H N 4.792 123.708 119.070 -0.256 0.000 3.026 106 H HA 0.165 4.721 4.556 -0.000 0.000 0.352 106 H C -2.082 173.134 175.328 -0.187 0.000 1.090 106 H CA -1.894 54.008 56.048 -0.243 0.000 1.268 106 H CB 2.273 31.836 29.762 -0.332 0.000 1.816 106 H HN 0.248 nan 8.280 nan 0.000 0.518 107 P HA -0.104 nan 4.420 nan 0.000 0.223 107 P C 0.864 178.319 177.300 0.257 0.000 1.144 107 P CA 1.130 64.162 63.100 -0.113 0.000 0.783 107 P CB -0.043 31.503 31.700 -0.257 0.000 0.771 108 F N -0.938 119.171 119.950 0.265 0.000 2.727 108 F HA 0.231 4.757 4.527 -0.000 0.000 0.302 108 F C 1.229 176.968 175.800 -0.102 0.000 1.097 108 F CA -0.623 57.415 58.000 0.064 0.000 1.330 108 F CB 0.334 39.351 39.000 0.029 0.000 1.084 108 F HN -0.249 nan 8.300 nan 0.000 0.578 109 L N 1.409 122.666 121.223 0.058 0.000 2.307 109 L HA 0.240 4.580 4.340 -0.000 0.000 0.284 109 L C 1.014 177.891 176.870 0.011 0.000 1.023 109 L CA -0.606 54.163 54.840 -0.119 0.000 0.810 109 L CB 1.113 43.004 42.059 -0.281 0.000 1.231 109 L HN 0.174 nan 8.230 nan 0.000 0.423 110 H N 2.773 121.831 119.070 -0.019 0.000 2.549 110 H HA 0.281 4.837 4.556 -0.000 0.000 0.279 110 H C -0.177 175.152 175.328 0.003 0.000 1.018 110 H CA -0.533 55.517 56.048 0.003 0.000 1.175 110 H CB 0.582 30.334 29.762 -0.016 0.000 1.485 110 H HN 0.681 nan 8.280 nan 0.000 0.543 111 R N -0.157 120.209 120.500 -0.222 0.000 2.664 111 R HA 0.423 4.763 4.340 -0.000 0.000 0.266 111 R C -2.120 174.147 176.300 -0.055 0.000 1.046 111 R CA -0.992 54.999 56.100 -0.182 0.000 0.885 111 R CB 1.286 31.448 30.300 -0.229 0.000 1.254 111 R HN 0.107 nan 8.270 nan 0.000 0.465 112 Y N -1.286 118.955 120.300 -0.099 0.000 2.656 112 Y HA 0.469 5.019 4.550 -0.000 0.000 0.334 112 Y C -1.654 174.261 175.900 0.025 0.000 1.179 112 Y CA -1.731 56.333 58.100 -0.061 0.000 1.050 112 Y CB 0.676 39.084 38.460 -0.085 0.000 1.308 112 Y HN 0.600 nan 8.280 nan 0.000 0.456 113 Y N 3.055 123.402 120.300 0.079 0.000 2.605 113 Y HA 0.272 4.822 4.550 -0.000 0.000 0.336 113 Y C -0.473 175.439 175.900 0.020 0.000 1.111 113 Y CA -0.419 57.676 58.100 -0.008 0.000 1.422 113 Y CB 0.647 39.084 38.460 -0.038 0.000 1.193 113 Y HN 0.685 nan 8.280 nan 0.000 0.526 114 Q N 7.396 127.089 119.800 -0.178 0.000 2.466 114 Q HA 0.273 4.612 4.340 -0.000 0.000 0.242 114 Q C 0.956 176.649 176.000 -0.511 0.000 1.046 114 Q CA -0.466 55.160 55.803 -0.293 0.000 0.841 114 Q CB 1.016 29.626 28.738 -0.213 0.000 1.193 114 Q HN 0.802 nan 8.270 nan 0.000 0.508 115 R N 1.164 121.165 120.500 -0.832 0.000 2.105 115 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 115 R C 1.991 177.976 176.300 -0.524 0.000 1.135 115 R CA 1.406 56.912 56.100 -0.991 0.000 0.967 115 R CB 0.094 29.568 30.300 -1.376 0.000 0.861 115 R HN 0.581 nan 8.270 nan 0.000 0.442 116 Q N 1.008 120.608 119.800 -0.334 0.000 2.488 116 Q HA -0.100 4.240 4.340 -0.000 0.000 0.211 116 Q C 1.391 177.335 176.000 -0.094 0.000 0.967 116 Q CA 1.320 57.027 55.803 -0.159 0.000 0.926 116 Q CB -0.058 28.615 28.738 -0.108 0.000 0.992 116 Q HN 0.433 nan 8.270 nan 0.000 0.506 117 L N 0.471 121.627 121.223 -0.112 0.000 2.640 117 L HA 0.274 4.614 4.340 -0.000 0.000 0.230 117 L C 0.713 177.580 176.870 -0.006 0.000 1.123 117 L CA -0.198 54.611 54.840 -0.052 0.000 0.900 117 L CB 0.470 42.492 42.059 -0.061 0.000 1.146 117 L HN -0.023 nan 8.230 nan 0.000 0.484 118 S N -0.369 115.335 115.700 0.007 0.000 2.438 118 S HA 0.174 4.644 4.470 -0.000 0.000 0.316 118 S C 1.236 175.910 174.600 0.123 0.000 1.084 118 S CA -0.446 57.811 58.200 0.095 0.000 1.107 118 S CB 1.201 64.512 63.200 0.186 0.000 0.981 118 S HN 0.317 nan 8.310 nan 0.000 0.466 119 S N 3.045 118.803 115.700 0.097 0.000 2.474 119 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 119 S C 1.473 176.135 174.600 0.102 0.000 0.997 119 S CA 1.193 59.445 58.200 0.087 0.000 0.949 119 S CB -0.717 62.519 63.200 0.059 0.000 0.766 119 S HN 0.852 nan 8.310 nan 0.000 0.517 120 T N -2.527 112.103 114.554 0.127 0.000 3.086 120 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 120 T C 0.268 175.060 174.700 0.154 0.000 1.074 120 T CA -0.625 61.545 62.100 0.117 0.000 0.988 120 T CB -0.723 68.206 68.868 0.101 0.000 0.988 120 T HN 0.401 nan 8.240 nan 0.000 0.530 121 Y N 3.400 123.752 120.300 0.086 0.000 2.620 121 Y HA 0.333 4.882 4.550 -0.000 0.000 0.330 121 Y C 0.121 176.061 175.900 0.067 0.000 1.186 121 Y CA -0.944 57.215 58.100 0.098 0.000 1.467 121 Y CB 0.302 38.800 38.460 0.063 0.000 1.262 121 Y HN 0.092 nan 8.280 nan 0.000 0.550 122 R N 4.922 125.009 120.500 -0.689 0.000 2.476 122 R HA 0.173 4.513 4.340 -0.000 0.000 0.305 122 R C -1.506 174.291 176.300 -0.838 0.000 0.965 122 R CA -1.032 54.697 56.100 -0.619 0.000 0.867 122 R CB 1.175 31.335 30.300 -0.233 0.000 1.176 122 R HN 0.632 nan 8.270 nan 0.000 0.447 123 D N 3.422 123.389 120.400 -0.722 0.000 2.317 123 D HA 0.078 4.718 4.640 -0.000 0.000 0.252 123 D C 0.687 176.917 176.300 -0.118 0.000 1.174 123 D CA -0.197 53.604 54.000 -0.331 0.000 0.866 123 D CB 1.127 41.876 40.800 -0.086 0.000 1.127 123 D HN 0.482 nan 8.370 nan 0.000 0.467 124 L N 3.620 124.825 121.223 -0.031 0.000 2.591 124 L HA 0.174 4.514 4.340 -0.000 0.000 0.228 124 L C 0.970 177.853 176.870 0.023 0.000 1.133 124 L CA -0.099 54.742 54.840 0.002 0.000 0.880 124 L CB -0.245 41.832 42.059 0.029 0.000 1.033 124 L HN 0.497 nan 8.230 nan 0.000 0.450 125 R N 0.614 121.136 120.500 0.035 0.000 3.416 125 R HA -0.198 4.142 4.340 -0.000 0.000 0.263 125 R C -0.017 176.309 176.300 0.044 0.000 1.053 125 R CA 0.691 56.815 56.100 0.040 0.000 0.705 125 R CB -1.657 28.657 30.300 0.024 0.000 1.124 125 R HN 0.304 nan 8.270 nan 0.000 0.444 126 K N -0.203 120.232 120.400 0.058 0.000 2.542 126 K HA 0.459 4.779 4.320 -0.000 0.000 0.259 126 K C -0.094 176.553 176.600 0.078 0.000 0.932 126 K CA -0.117 56.206 56.287 0.059 0.000 0.820 126 K CB 1.876 34.407 32.500 0.053 0.000 1.345 126 K HN 0.128 nan 8.250 nan 0.000 0.432 127 G N 1.036 109.880 108.800 0.074 0.000 2.562 127 G HA2 0.526 4.486 3.960 -0.000 0.000 0.275 127 G HA3 0.526 4.486 3.960 -0.000 0.000 0.275 127 G C -1.232 173.738 174.900 0.116 0.000 1.196 127 G CA -0.495 44.661 45.100 0.095 0.000 0.908 127 G HN 0.400 nan 8.290 nan 0.000 0.524 128 V N 0.491 120.504 119.914 0.165 0.000 2.817 128 V HA 0.626 4.745 4.120 -0.000 0.000 0.303 128 V C -2.117 174.093 176.094 0.194 0.000 1.151 128 V CA -0.931 61.475 62.300 0.177 0.000 0.929 128 V CB 1.781 33.748 31.823 0.240 0.000 1.030 128 V HN 0.827 nan 8.190 nan 0.000 0.427 129 Y N 5.790 126.014 120.300 -0.126 0.000 2.361 129 Y HA 0.797 5.347 4.550 -0.000 0.000 0.337 129 Y C -1.157 174.411 175.900 -0.553 0.000 0.965 129 Y CA -0.887 57.045 58.100 -0.280 0.000 1.091 129 Y CB 2.131 40.491 38.460 -0.167 0.000 1.182 129 Y HN 0.465 nan 8.280 nan 0.000 0.450 130 V N 9.147 128.144 119.914 -1.529 0.000 2.443 130 V HA 0.451 4.570 4.120 -0.000 0.000 0.293 130 V C -2.572 172.573 176.094 -1.581 0.000 1.021 130 V CA -1.549 59.758 62.300 -1.654 0.000 0.848 130 V CB 1.968 32.581 31.823 -2.016 0.000 0.998 130 V HN 0.694 nan 8.190 nan 0.000 0.424 131 P HA 0.403 nan 4.420 nan 0.000 0.266 131 P C -1.074 175.943 177.300 -0.471 0.000 1.567 131 P CA -0.420 62.252 63.100 -0.712 0.000 1.077 131 P CB 0.601 31.998 31.700 -0.504 0.000 1.396 132 Y N 0.745 120.903 120.300 -0.237 0.000 2.240 132 Y HA 0.099 4.649 4.550 -0.000 0.000 0.341 132 Y C 2.529 178.401 175.900 -0.046 0.000 1.326 132 Y CA 0.258 58.300 58.100 -0.098 0.000 1.569 132 Y CB -0.271 38.188 38.460 -0.002 0.000 1.426 132 Y HN 0.198 nan 8.280 nan 0.000 0.587 133 T N -0.452 114.207 114.554 0.175 0.000 2.777 133 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 133 T C 1.718 176.472 174.700 0.091 0.000 1.040 133 T CA 1.740 63.891 62.100 0.085 0.000 1.141 133 T CB -0.145 68.752 68.868 0.050 0.000 0.868 133 T HN 0.534 nan 8.240 nan 0.000 0.444 134 Q N 0.979 120.854 119.800 0.125 0.000 2.033 134 Q HA 0.231 4.570 4.340 -0.000 0.000 0.196 134 Q C 0.982 177.069 176.000 0.145 0.000 0.970 134 Q CA 1.319 57.189 55.803 0.112 0.000 0.828 134 Q CB -0.324 28.466 28.738 0.087 0.000 0.895 134 Q HN 0.491 nan 8.270 nan 0.000 0.440 135 G N -0.857 108.077 108.800 0.223 0.000 2.782 135 G HA2 0.602 4.561 3.960 -0.000 0.000 0.304 135 G HA3 0.602 4.561 3.960 -0.000 0.000 0.304 135 G C -1.662 173.398 174.900 0.266 0.000 1.315 135 G CA -0.449 44.798 45.100 0.244 0.000 0.791 135 G HN 0.231 nan 8.290 nan 0.000 0.519 136 K N -1.173 119.350 120.400 0.204 0.000 2.536 136 K HA 0.660 4.980 4.320 -0.000 0.000 0.269 136 K C -1.395 175.213 176.600 0.013 0.000 0.965 136 K CA -1.062 55.219 56.287 -0.010 0.000 0.860 136 K CB 2.534 35.012 32.500 -0.036 0.000 1.423 136 K HN 0.906 nan 8.250 nan 0.000 0.438 137 W N 0.694 121.869 121.300 -0.208 0.000 3.107 137 W HA 0.604 5.264 4.660 -0.000 0.000 0.331 137 W C -1.543 174.934 176.519 -0.069 0.000 1.204 137 W CA -0.752 56.459 57.345 -0.222 0.000 1.184 137 W CB 1.458 30.583 29.460 -0.558 0.000 1.421 137 W HN 0.713 nan 8.180 nan 0.000 0.544 138 E N 1.212 121.703 120.200 0.485 0.000 2.222 138 E HA 0.702 5.052 4.350 -0.000 0.000 0.267 138 E C -0.540 176.306 176.600 0.409 0.000 0.884 138 E CA -0.350 56.298 56.400 0.413 0.000 0.764 138 E CB 1.937 31.786 29.700 0.249 0.000 1.169 138 E HN 0.813 nan 8.360 nan 0.000 0.413 139 G N 2.415 111.449 108.800 0.390 0.000 2.749 139 G HA2 0.530 4.490 3.960 -0.000 0.000 0.300 139 G HA3 0.530 4.490 3.960 -0.000 0.000 0.300 139 G C -1.252 173.751 174.900 0.171 0.000 1.352 139 G CA -0.759 44.475 45.100 0.222 0.000 0.789 139 G HN 0.460 nan 8.290 nan 0.000 0.509 140 E N 0.077 120.346 120.200 0.115 0.000 2.199 140 E HA 0.409 4.759 4.350 -0.000 0.000 0.265 140 E C -0.623 176.057 176.600 0.133 0.000 0.882 140 E CA -0.512 55.957 56.400 0.116 0.000 0.759 140 E CB 2.580 32.337 29.700 0.094 0.000 1.148 140 E HN 0.246 nan 8.360 nan 0.000 0.412 141 L N 2.311 123.616 121.223 0.137 0.000 2.397 141 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 141 L C 0.720 177.680 176.870 0.150 0.000 1.148 141 L CA 0.006 54.929 54.840 0.137 0.000 0.825 141 L CB 0.776 42.905 42.059 0.116 0.000 1.117 141 L HN 0.696 nan 8.230 nan 0.000 0.456 142 G N 0.750 109.650 108.800 0.166 0.000 2.606 142 G HA2 0.634 4.594 3.960 -0.000 0.000 0.300 142 G HA3 0.634 4.594 3.960 -0.000 0.000 0.300 142 G C -1.247 173.733 174.900 0.134 0.000 1.360 142 G CA -0.129 45.055 45.100 0.139 0.000 0.783 142 G HN 0.569 nan 8.290 nan 0.000 0.484 143 T N -2.099 112.506 114.554 0.085 0.000 2.896 143 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 143 T C -1.499 173.296 174.700 0.159 0.000 1.108 143 T CA -0.619 61.551 62.100 0.116 0.000 1.004 143 T CB 2.943 71.848 68.868 0.061 0.000 1.159 143 T HN 0.731 nan 8.240 nan 0.000 0.499 144 D N -0.183 120.324 120.400 0.179 0.000 2.692 144 D HA 0.320 4.960 4.640 -0.000 0.000 0.290 144 D C -1.134 175.257 176.300 0.152 0.000 1.281 144 D CA -0.687 53.431 54.000 0.198 0.000 0.804 144 D CB 1.583 42.572 40.800 0.315 0.000 1.331 144 D HN 0.694 nan 8.370 nan 0.000 0.432 145 L N 1.016 122.319 121.223 0.133 0.000 2.331 145 L HA 0.506 4.845 4.340 -0.000 0.000 0.278 145 L C -0.166 176.772 176.870 0.113 0.000 1.106 145 L CA -0.606 54.297 54.840 0.105 0.000 0.824 145 L CB 1.189 43.296 42.059 0.080 0.000 1.142 145 L HN 0.092 nan 8.230 nan 0.000 0.443 146 V N 2.190 122.179 119.914 0.125 0.000 2.656 146 V HA 0.567 4.687 4.120 -0.000 0.000 0.307 146 V C -0.230 175.928 176.094 0.107 0.000 1.051 146 V CA -0.424 61.954 62.300 0.130 0.000 0.893 146 V CB 2.048 33.994 31.823 0.204 0.000 0.999 146 V HN 0.838 nan 8.190 nan 0.000 0.426 147 S N 3.793 119.527 115.700 0.058 0.000 2.595 147 S HA 0.740 5.210 4.470 -0.000 0.000 0.281 147 S C -0.823 173.781 174.600 0.007 0.000 1.117 147 S CA -0.581 57.644 58.200 0.043 0.000 0.873 147 S CB 2.012 65.228 63.200 0.026 0.000 1.108 147 S HN 0.555 nan 8.310 nan 0.000 0.477 148 I N 2.519 123.097 120.570 0.014 0.000 2.437 148 I HA 0.281 4.451 4.170 -0.000 0.000 0.279 148 I C -2.082 174.023 176.117 -0.021 0.000 1.028 148 I CA -2.172 59.126 61.300 -0.003 0.000 1.142 148 I CB 1.902 39.914 38.000 0.020 0.000 1.266 148 I HN 0.383 nan 8.210 nan 0.000 0.461 149 P HA -0.181 nan 4.420 nan 0.000 0.216 149 P C 0.437 177.518 177.300 -0.364 0.000 1.154 149 P CA 1.536 64.498 63.100 -0.231 0.000 0.865 149 P CB 0.060 31.587 31.700 -0.289 0.000 0.789 150 H N -1.303 117.796 119.070 0.047 0.000 2.421 150 H HA 0.543 5.099 4.556 -0.000 0.000 0.241 150 H C 0.879 176.244 175.328 0.062 0.000 1.428 150 H CA 0.044 56.124 56.048 0.054 0.000 1.136 150 H CB 0.005 29.797 29.762 0.050 0.000 1.612 150 H HN 0.110 nan 8.280 nan 0.000 0.537 151 G N 0.610 109.476 108.800 0.110 0.000 2.846 151 G HA2 0.276 4.236 3.960 -0.000 0.000 0.299 151 G HA3 0.276 4.236 3.960 -0.000 0.000 0.299 151 G C -2.779 172.184 174.900 0.104 0.000 1.242 151 G CA -1.202 43.967 45.100 0.115 0.000 0.800 151 G HN -0.059 nan 8.290 nan 0.000 0.538 152 P HA 0.116 nan 4.420 nan 0.000 0.265 152 P C -0.418 176.919 177.300 0.061 0.000 1.193 152 P CA 0.170 63.326 63.100 0.092 0.000 0.765 152 P CB 0.471 32.215 31.700 0.073 0.000 0.823 153 N N 3.247 121.981 118.700 0.056 0.000 3.103 153 N HA 0.198 4.938 4.740 -0.000 0.000 0.305 153 N C -0.809 174.719 175.510 0.030 0.000 1.232 153 N CA -0.133 52.938 53.050 0.035 0.000 1.190 153 N CB -0.618 37.888 38.487 0.032 0.000 1.461 153 N HN 0.086 nan 8.380 nan 0.000 0.538 154 V N -1.686 118.243 119.914 0.026 0.000 3.114 154 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 154 V C -0.259 175.844 176.094 0.015 0.000 1.168 154 V CA -0.820 61.489 62.300 0.016 0.000 1.015 154 V CB 1.824 33.647 31.823 0.001 0.000 1.050 154 V HN 0.102 nan 8.190 nan 0.000 0.433 155 T N 2.104 116.663 114.554 0.009 0.000 2.824 155 T HA 0.764 5.114 4.350 -0.000 0.000 0.282 155 T C -0.707 173.993 174.700 -0.001 0.000 0.993 155 T CA -0.409 61.702 62.100 0.018 0.000 0.967 155 T CB 1.554 70.436 68.868 0.024 0.000 0.960 155 T HN 0.835 nan 8.240 nan 0.000 0.441 156 V N 2.948 122.866 119.914 0.007 0.000 2.735 156 V HA 0.563 4.683 4.120 -0.000 0.000 0.310 156 V C 0.017 176.121 176.094 0.016 0.000 1.061 156 V CA -1.190 61.089 62.300 -0.035 0.000 0.913 156 V CB 2.161 33.890 31.823 -0.156 0.000 1.005 156 V HN 0.750 nan 8.190 nan 0.000 0.428 157 R N 2.572 123.072 120.500 -0.000 0.000 2.202 157 R HA 0.734 5.074 4.340 -0.000 0.000 0.334 157 R C -0.447 175.879 176.300 0.043 0.000 1.036 157 R CA 0.033 56.157 56.100 0.039 0.000 0.878 157 R CB 0.875 31.192 30.300 0.029 0.000 1.067 157 R HN 0.942 nan 8.270 nan 0.000 0.457 158 A N 4.064 126.957 122.820 0.122 0.000 2.479 158 A HA 0.431 4.751 4.320 -0.000 0.000 0.296 158 A C -1.070 176.648 177.584 0.223 0.000 1.121 158 A CA -1.084 51.055 52.037 0.170 0.000 0.743 158 A CB 1.333 20.509 19.000 0.293 0.000 1.323 158 A HN 0.787 nan 8.150 nan 0.000 0.415 159 N N 0.423 119.256 118.700 0.222 0.000 2.492 159 N HA 0.363 5.103 4.740 -0.000 0.000 0.262 159 N C -0.920 174.755 175.510 0.274 0.000 1.202 159 N CA 0.663 53.839 53.050 0.210 0.000 0.926 159 N CB 0.632 39.224 38.487 0.174 0.000 1.078 159 N HN 0.507 nan 8.380 nan 0.000 0.454 160 I N 0.910 121.577 120.570 0.162 0.000 2.512 160 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 160 I C -0.346 175.767 176.117 -0.006 0.000 1.069 160 I CA -0.975 60.316 61.300 -0.015 0.000 1.056 160 I CB 1.907 39.845 38.000 -0.103 0.000 1.229 160 I HN 0.370 nan 8.210 nan 0.000 0.429 161 A N 5.093 127.842 122.820 -0.120 0.000 2.269 161 A HA 0.761 5.080 4.320 -0.000 0.000 0.302 161 A C 0.235 177.689 177.584 -0.217 0.000 1.266 161 A CA -0.408 51.569 52.037 -0.100 0.000 0.894 161 A CB 0.533 19.464 19.000 -0.116 0.000 1.147 161 A HN 0.801 nan 8.150 nan 0.000 0.537 162 A N 4.103 126.895 122.820 -0.047 0.000 2.343 162 A HA 0.537 4.857 4.320 -0.000 0.000 0.305 162 A C 0.113 177.646 177.584 -0.086 0.000 1.308 162 A CA -0.358 51.670 52.037 -0.013 0.000 0.949 162 A CB -0.439 18.598 19.000 0.061 0.000 1.148 162 A HN 0.773 nan 8.150 nan 0.000 0.545 163 I N 3.451 123.914 120.570 -0.178 0.000 2.505 163 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 163 I C 1.551 177.668 176.117 0.001 0.000 1.104 163 I CA 0.439 61.652 61.300 -0.145 0.000 1.387 163 I CB 0.873 38.734 38.000 -0.231 0.000 1.404 163 I HN 0.839 nan 8.210 nan 0.000 0.528 164 T N 1.156 115.737 114.554 0.046 0.000 2.969 164 T HA 0.281 4.631 4.350 -0.000 0.000 0.250 164 T C 0.478 175.225 174.700 0.078 0.000 1.021 164 T CA -0.122 62.001 62.100 0.038 0.000 1.003 164 T CB 0.299 69.184 68.868 0.027 0.000 1.040 164 T HN 0.564 nan 8.240 nan 0.000 0.492 165 E N 1.113 121.394 120.200 0.135 0.000 2.331 165 E HA 0.599 4.949 4.350 -0.000 0.000 0.275 165 E C -1.396 175.335 176.600 0.218 0.000 0.895 165 E CA -0.837 55.658 56.400 0.158 0.000 0.753 165 E CB 2.428 32.201 29.700 0.122 0.000 1.216 165 E HN 0.395 nan 8.360 nan 0.000 0.434 166 S N 1.385 117.229 115.700 0.239 0.000 2.570 166 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 166 S C -1.596 173.148 174.600 0.239 0.000 1.149 166 S CA -0.973 57.378 58.200 0.251 0.000 0.837 166 S CB 2.335 65.694 63.200 0.264 0.000 1.124 166 S HN 0.447 nan 8.310 nan 0.000 0.465 167 D N 0.674 121.210 120.400 0.227 0.000 2.616 167 D HA 0.350 4.990 4.640 -0.000 0.000 0.238 167 D C -0.634 175.797 176.300 0.218 0.000 1.354 167 D CA -0.282 53.836 54.000 0.197 0.000 0.970 167 D CB 0.730 41.620 40.800 0.150 0.000 1.369 167 D HN 0.576 nan 8.370 nan 0.000 0.585 168 K N 2.481 123.013 120.400 0.219 0.000 3.088 168 K HA -0.234 4.086 4.320 -0.000 0.000 0.273 168 K C 0.430 177.174 176.600 0.240 0.000 1.111 168 K CA 0.613 57.026 56.287 0.210 0.000 0.803 168 K CB -2.216 30.382 32.500 0.163 0.000 1.226 168 K HN 0.525 nan 8.250 nan 0.000 0.485 169 F N 0.046 120.035 119.950 0.065 0.000 2.289 169 F HA 0.246 4.773 4.527 -0.000 0.000 0.280 169 F C 0.928 176.690 175.800 -0.063 0.000 1.045 169 F CA 0.041 58.018 58.000 -0.038 0.000 1.236 169 F CB 0.082 38.979 39.000 -0.172 0.000 1.116 169 F HN -0.039 nan 8.300 nan 0.000 0.550 170 F N 2.066 122.011 119.950 -0.009 0.000 2.518 170 F HA 0.211 4.738 4.527 -0.000 0.000 0.359 170 F C 0.116 175.844 175.800 -0.119 0.000 1.118 170 F CA 0.017 57.833 58.000 -0.307 0.000 1.287 170 F CB 0.141 38.928 39.000 -0.355 0.000 1.132 170 F HN -0.221 nan 8.300 nan 0.000 0.587 171 I N 2.761 123.180 120.570 -0.253 0.000 2.362 171 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 171 I C 0.034 175.861 176.117 -0.484 0.000 0.994 171 I CA -0.601 60.536 61.300 -0.272 0.000 1.158 171 I CB 1.291 39.112 38.000 -0.298 0.000 1.315 171 I HN 0.606 nan 8.210 nan 0.000 0.451 172 N N 5.022 123.202 118.700 -0.868 0.000 2.440 172 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 172 N C 1.044 176.227 175.510 -0.544 0.000 1.239 172 N CA 1.038 53.382 53.050 -1.177 0.000 0.909 172 N CB 0.462 38.024 38.487 -1.541 0.000 1.066 172 N HN 1.004 nan 8.380 nan 0.000 0.474 173 G N 1.864 110.428 108.800 -0.394 0.000 2.176 173 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.253 173 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.253 173 G C 0.906 175.673 174.900 -0.221 0.000 0.979 173 G CA 0.537 45.489 45.100 -0.246 0.000 0.641 173 G HN 0.765 nan 8.290 nan 0.000 0.530 174 S N 0.168 115.662 115.700 -0.343 0.000 2.447 174 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 174 S C 1.389 175.833 174.600 -0.260 0.000 1.006 174 S CA 1.374 59.377 58.200 -0.328 0.000 0.957 174 S CB -0.225 62.521 63.200 -0.757 0.000 0.773 174 S HN 1.755 nan 8.310 nan 0.000 0.507 175 N N 0.369 118.874 118.700 -0.325 0.000 2.878 175 N HA -0.128 4.612 4.740 -0.000 0.000 0.247 175 N C -0.349 174.881 175.510 -0.466 0.000 1.021 175 N CA 1.463 54.350 53.050 -0.273 0.000 0.873 175 N CB -1.933 36.478 38.487 -0.126 0.000 1.128 175 N HN 0.893 nan 8.380 nan 0.000 0.571 176 W N -0.447 120.591 121.300 -0.437 0.000 2.627 176 W HA 0.705 5.365 4.660 0.000 0.000 0.339 176 W C 0.044 176.455 176.519 -0.181 0.000 1.058 176 W CA -0.628 56.478 57.345 -0.398 0.000 1.223 176 W CB 0.678 29.945 29.460 -0.322 0.000 1.389 176 W HN -0.096 nan 8.180 nan 0.000 0.541 177 E N 1.811 122.143 120.200 0.220 0.000 2.526 177 E HA 0.332 4.682 4.350 -0.000 0.000 0.208 177 E C 0.636 177.485 176.600 0.414 0.000 0.997 177 E CA 0.079 56.570 56.400 0.151 0.000 0.961 177 E CB 1.306 30.982 29.700 -0.040 0.000 1.030 177 E HN 0.649 nan 8.360 nan 0.000 0.483 178 G N -0.088 109.017 108.800 0.507 0.000 2.663 178 G HA2 0.633 4.592 3.960 -0.000 0.000 0.299 178 G HA3 0.633 4.592 3.960 -0.000 0.000 0.299 178 G C -1.693 173.313 174.900 0.175 0.000 1.372 178 G CA -0.700 44.603 45.100 0.339 0.000 0.781 178 G HN 0.066 nan 8.290 nan 0.000 0.491 179 I N -0.310 120.332 120.570 0.119 0.000 2.619 179 I HA 0.632 4.801 4.170 -0.000 0.000 0.292 179 I C -1.636 174.580 176.117 0.165 0.000 1.100 179 I CA -1.181 60.140 61.300 0.034 0.000 1.043 179 I CB 2.109 40.198 38.000 0.149 0.000 1.239 179 I HN 0.442 nan 8.210 nan 0.000 0.420 180 L N 7.854 129.108 121.223 0.051 0.000 2.313 180 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 180 L C 0.025 176.897 176.870 0.003 0.000 1.028 180 L CA -0.079 54.779 54.840 0.029 0.000 0.871 180 L CB 0.915 42.853 42.059 -0.201 0.000 1.242 180 L HN 0.628 nan 8.230 nan 0.000 0.434 181 G N 5.221 114.088 108.800 0.111 0.000 2.372 181 G HA2 0.346 4.306 3.960 -0.000 0.000 0.286 181 G HA3 0.346 4.306 3.960 -0.000 0.000 0.286 181 G C 0.542 175.461 174.900 0.033 0.000 1.153 181 G CA -0.385 44.772 45.100 0.095 0.000 0.985 181 G HN 0.743 nan 8.290 nan 0.000 0.429 182 L N 1.930 123.126 121.223 -0.046 0.000 2.592 182 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 182 L C 1.977 178.837 176.870 -0.016 0.000 1.127 182 L CA -0.081 54.690 54.840 -0.114 0.000 0.884 182 L CB -0.166 41.627 42.059 -0.443 0.000 1.065 182 L HN 0.575 nan 8.230 nan 0.000 0.457 183 A N -0.818 121.971 122.820 -0.052 0.000 2.260 183 A HA 0.358 4.678 4.320 -0.000 0.000 0.278 183 A C -0.579 176.795 177.584 -0.351 0.000 1.269 183 A CA -0.195 51.633 52.037 -0.348 0.000 0.824 183 A CB -0.027 18.834 19.000 -0.232 0.000 1.238 183 A HN 0.090 nan 8.150 nan 0.000 0.507 184 Y N -1.561 118.631 120.300 -0.180 0.000 2.300 184 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 184 Y C 1.655 177.538 175.900 -0.028 0.000 1.270 184 Y CA 0.285 58.347 58.100 -0.064 0.000 1.352 184 Y CB 0.770 39.198 38.460 -0.053 0.000 1.286 184 Y HN 0.655 nan 8.280 nan 0.000 0.536 185 A N 0.739 123.673 122.820 0.190 0.000 2.024 185 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 185 A C 1.980 179.610 177.584 0.077 0.000 1.164 185 A CA 1.832 53.934 52.037 0.109 0.000 0.643 185 A CB -0.752 18.309 19.000 0.102 0.000 0.806 185 A HN 0.954 nan 8.150 nan 0.000 0.451 186 E N 0.183 120.440 120.200 0.095 0.000 2.209 186 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 186 E C 1.506 178.135 176.600 0.048 0.000 0.993 186 E CA 1.460 57.901 56.400 0.069 0.000 0.819 186 E CB -0.226 29.527 29.700 0.087 0.000 0.745 186 E HN 0.855 nan 8.360 nan 0.000 0.477 187 I N -2.867 117.702 120.570 -0.002 0.000 3.976 187 I HA 0.407 4.576 4.170 -0.000 0.000 0.337 187 I C 0.511 176.581 176.117 -0.079 0.000 1.359 187 I CA -0.602 60.644 61.300 -0.091 0.000 1.098 187 I CB 0.468 38.268 38.000 -0.334 0.000 1.027 187 I HN -0.110 nan 8.210 nan 0.000 0.394 188 A N 2.067 124.873 122.820 -0.023 0.000 2.407 188 A HA 0.580 4.900 4.320 -0.000 0.000 0.248 188 A C 0.081 177.649 177.584 -0.027 0.000 1.082 188 A CA -0.286 51.748 52.037 -0.005 0.000 0.785 188 A CB 0.396 19.423 19.000 0.044 0.000 1.020 188 A HN 0.334 nan 8.150 nan 0.000 0.489 189 R N 2.163 122.635 120.500 -0.048 0.000 2.604 189 R HA 0.376 4.715 4.340 -0.000 0.000 0.287 189 R C -2.102 174.200 176.300 0.004 0.000 0.970 189 R CA -2.315 53.743 56.100 -0.069 0.000 0.946 189 R CB 0.998 31.179 30.300 -0.198 0.000 1.127 189 R HN 0.591 nan 8.270 nan 0.000 0.473 190 P HA -0.053 nan 4.420 nan 0.000 0.236 190 P C -0.718 176.583 177.300 0.001 0.000 1.177 190 P CA 0.840 63.941 63.100 0.001 0.000 0.773 190 P CB 0.541 32.257 31.700 0.026 0.000 0.878 191 D N -1.957 118.449 120.400 0.010 0.000 2.738 191 D HA 0.020 4.660 4.640 -0.000 0.000 0.308 191 D C -0.115 176.198 176.300 0.021 0.000 1.311 191 D CA -0.598 53.409 54.000 0.012 0.000 0.799 191 D CB -0.471 40.337 40.800 0.014 0.000 1.332 191 D HN -0.308 nan 8.370 nan 0.000 0.441 192 D N -0.840 119.573 120.400 0.022 0.000 2.392 192 D HA -0.092 4.548 4.640 -0.000 0.000 0.228 192 D C 1.165 177.486 176.300 0.035 0.000 1.003 192 D CA 0.963 54.982 54.000 0.031 0.000 0.917 192 D CB -0.435 40.382 40.800 0.028 0.000 0.890 192 D HN 0.303 nan 8.370 nan 0.000 0.532 193 S N -0.786 114.933 115.700 0.032 0.000 2.558 193 S HA 0.024 4.494 4.470 -0.000 0.000 0.217 193 S C 0.751 175.377 174.600 0.042 0.000 0.975 193 S CA -0.626 57.594 58.200 0.032 0.000 0.912 193 S CB -0.373 62.842 63.200 0.026 0.000 0.776 193 S HN 0.221 nan 8.310 nan 0.000 0.526 194 L N 3.361 124.615 121.223 0.052 0.000 2.334 194 L HA 0.391 4.731 4.340 -0.000 0.000 0.286 194 L C 0.138 177.055 176.870 0.078 0.000 1.108 194 L CA -0.358 54.523 54.840 0.068 0.000 0.875 194 L CB 0.200 42.308 42.059 0.080 0.000 1.246 194 L HN 0.268 nan 8.230 nan 0.000 0.439 195 E N 6.403 126.646 120.200 0.071 0.000 2.480 195 E HA 0.082 4.432 4.350 -0.000 0.000 0.258 195 E C -2.160 174.498 176.600 0.096 0.000 0.984 195 E CA -1.361 55.081 56.400 0.070 0.000 0.930 195 E CB 0.593 30.319 29.700 0.043 0.000 0.936 195 E HN 0.455 nan 8.360 nan 0.000 0.466 196 P HA -0.033 nan 4.420 nan 0.000 0.272 196 P C -0.082 177.299 177.300 0.135 0.000 1.223 196 P CA -0.146 63.039 63.100 0.142 0.000 0.784 196 P CB 0.384 32.156 31.700 0.121 0.000 0.923 197 F N 2.558 122.531 119.950 0.038 0.000 2.087 197 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 197 F C 1.879 177.645 175.800 -0.056 0.000 1.100 197 F CA 1.635 59.602 58.000 -0.054 0.000 1.226 197 F CB -0.682 38.187 39.000 -0.217 0.000 0.983 197 F HN 0.259 nan 8.300 nan 0.000 0.479 198 F N 1.222 121.105 119.950 -0.112 0.000 2.293 198 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 198 F C 1.890 177.573 175.800 -0.195 0.000 1.086 198 F CA 1.931 59.810 58.000 -0.202 0.000 1.375 198 F CB -0.573 38.393 39.000 -0.056 0.000 1.045 198 F HN 0.008 nan 8.300 nan 0.000 0.516 199 D N -0.894 119.506 120.400 0.001 0.000 2.144 199 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 199 D C 2.359 178.562 176.300 -0.162 0.000 0.978 199 D CA 1.575 55.564 54.000 -0.018 0.000 0.833 199 D CB -0.220 40.613 40.800 0.055 0.000 0.961 199 D HN 0.149 nan 8.370 nan 0.000 0.470 200 S N 0.194 115.750 115.700 -0.240 0.000 2.383 200 S HA -0.090 4.380 4.470 -0.000 0.000 0.227 200 S C 1.746 176.109 174.600 -0.396 0.000 1.026 200 S CA 0.239 58.278 58.200 -0.269 0.000 0.981 200 S CB -0.230 62.820 63.200 -0.249 0.000 0.818 200 S HN 0.165 nan 8.310 nan 0.000 0.472 201 L N 2.090 122.919 121.223 -0.656 0.000 1.989 201 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 201 L C 2.173 178.753 176.870 -0.483 0.000 1.071 201 L CA 1.747 56.173 54.840 -0.690 0.000 0.749 201 L CB -0.771 40.682 42.059 -1.010 0.000 0.890 201 L HN 0.143 nan 8.230 nan 0.000 0.431 202 V N -0.248 119.375 119.914 -0.484 0.000 2.427 202 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 202 V C 2.598 178.573 176.094 -0.199 0.000 1.051 202 V CA 1.977 64.100 62.300 -0.295 0.000 1.048 202 V CB -0.762 30.951 31.823 -0.183 0.000 0.666 202 V HN 0.527 nan 8.190 nan 0.000 0.456 203 K N -0.130 120.160 120.400 -0.183 0.000 2.155 203 K HA -0.135 4.184 4.320 -0.000 0.000 0.203 203 K C 1.995 178.500 176.600 -0.158 0.000 1.052 203 K CA 1.231 57.436 56.287 -0.137 0.000 0.948 203 K CB 0.034 32.474 32.500 -0.100 0.000 0.728 203 K HN 0.521 nan 8.250 nan 0.000 0.448 204 Q N 0.080 119.770 119.800 -0.183 0.000 2.356 204 Q HA 0.024 4.364 4.340 -0.000 0.000 0.205 204 Q C 0.284 176.178 176.000 -0.177 0.000 0.901 204 Q CA 0.574 56.280 55.803 -0.162 0.000 0.938 204 Q CB 1.149 29.801 28.738 -0.144 0.000 1.081 204 Q HN 0.354 nan 8.270 nan 0.000 0.517 205 T N -4.155 110.271 114.554 -0.213 0.000 2.669 205 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 205 T C -0.060 174.472 174.700 -0.281 0.000 1.019 205 T CA -0.732 61.257 62.100 -0.186 0.000 1.039 205 T CB 0.809 69.617 68.868 -0.099 0.000 1.374 205 T HN 0.017 nan 8.240 nan 0.000 0.523 206 H N -1.012 118.036 119.070 -0.035 0.000 2.549 206 H HA 0.484 5.040 4.556 -0.000 0.000 0.279 206 H C 0.318 175.645 175.328 -0.001 0.000 1.018 206 H CA -0.221 55.819 56.048 -0.013 0.000 1.175 206 H CB -0.042 29.721 29.762 0.001 0.000 1.485 206 H HN 0.290 nan 8.280 nan 0.000 0.543 207 V N 3.198 123.141 119.914 0.048 0.000 2.557 207 V HA -0.016 4.104 4.120 -0.000 0.000 0.301 207 V C -1.764 174.362 176.094 0.054 0.000 1.026 207 V CA -1.167 61.159 62.300 0.044 0.000 1.137 207 V CB 0.393 32.194 31.823 -0.038 0.000 0.917 207 V HN 0.182 nan 8.190 nan 0.000 0.484 208 P HA -0.008 nan 4.420 nan 0.000 0.265 208 P C -0.016 177.401 177.300 0.194 0.000 1.187 208 P CA 0.043 63.227 63.100 0.141 0.000 0.766 208 P CB 0.253 32.047 31.700 0.158 0.000 0.820 209 N N 3.708 122.530 118.700 0.203 0.000 2.895 209 N HA 0.229 4.968 4.740 -0.000 0.000 0.277 209 N C -1.018 174.691 175.510 0.333 0.000 1.185 209 N CA 0.301 53.552 53.050 0.336 0.000 1.106 209 N CB -1.041 37.594 38.487 0.247 0.000 1.422 209 N HN 0.307 nan 8.380 nan 0.000 0.521 210 L N 2.101 123.568 121.223 0.406 0.000 2.700 210 L HA 0.505 4.845 4.340 -0.000 0.000 0.255 210 L C -1.903 175.088 176.870 0.202 0.000 0.933 210 L CA -0.891 54.040 54.840 0.152 0.000 0.920 210 L CB 0.880 42.978 42.059 0.064 0.000 1.472 210 L HN 0.198 nan 8.230 nan 0.000 0.426 211 F N 1.456 121.336 119.950 -0.117 0.000 2.626 211 F HA 0.907 5.434 4.527 -0.000 0.000 0.311 211 F C -0.958 174.771 175.800 -0.118 0.000 1.088 211 F CA -0.549 57.374 58.000 -0.128 0.000 0.949 211 F CB 1.808 40.661 39.000 -0.244 0.000 1.322 211 F HN 0.448 nan 8.300 nan 0.000 0.461 212 S N 2.116 117.826 115.700 0.016 0.000 2.536 212 S HA 0.853 5.323 4.470 -0.000 0.000 0.287 212 S C -1.539 173.092 174.600 0.051 0.000 1.101 212 S CA -0.815 57.291 58.200 -0.157 0.000 0.950 212 S CB 1.789 64.746 63.200 -0.404 0.000 1.056 212 S HN 0.859 nan 8.310 nan 0.000 0.481 213 L N 2.067 123.289 121.223 -0.002 0.000 2.356 213 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 213 L C -0.339 176.621 176.870 0.149 0.000 0.996 213 L CA -0.442 54.459 54.840 0.100 0.000 0.822 213 L CB 2.002 44.128 42.059 0.111 0.000 1.256 213 L HN 0.795 nan 8.230 nan 0.000 0.413 214 Q N 4.702 124.609 119.800 0.178 0.000 2.413 214 Q HA 0.508 4.848 4.340 -0.000 0.000 0.258 214 Q C -1.647 174.309 176.000 -0.075 0.000 1.037 214 Q CA -0.529 55.361 55.803 0.144 0.000 0.764 214 Q CB 1.225 30.028 28.738 0.109 0.000 1.217 214 Q HN 0.620 nan 8.270 nan 0.000 0.490 215 L N 3.386 124.499 121.223 -0.184 0.000 2.275 215 L HA 0.503 4.843 4.340 -0.000 0.000 0.288 215 L C -0.712 175.971 176.870 -0.312 0.000 1.046 215 L CA -0.903 53.621 54.840 -0.527 0.000 0.805 215 L CB 1.411 43.036 42.059 -0.724 0.000 1.193 215 L HN 0.683 nan 8.230 nan 0.000 0.426 216 c N 3.104 121.562 118.600 -0.236 0.000 2.264 216 c HA 0.506 5.076 4.570 -0.000 0.000 0.322 216 c C 1.035 175.158 174.090 0.055 0.000 1.210 216 c CA -0.977 55.323 56.329 -0.049 0.000 1.539 216 c CB 0.160 42.654 42.510 -0.026 0.000 2.167 216 c HN 0.925 nan 8.230 nan 0.000 0.463 217 G N 1.845 110.664 108.800 0.032 0.000 2.403 217 G HA2 0.450 4.410 3.960 -0.000 0.000 0.259 217 G HA3 0.450 4.410 3.960 -0.000 0.000 0.259 217 G C 0.808 175.642 174.900 -0.109 0.000 1.244 217 G CA 0.234 45.348 45.100 0.023 0.000 0.849 217 G HN 0.975 nan 8.290 nan 0.000 0.532 218 A N 1.207 123.878 122.820 -0.249 0.000 2.067 218 A HA 0.401 4.721 4.320 -0.000 0.000 0.217 218 A C 2.184 179.385 177.584 -0.639 0.000 1.156 218 A CA 1.599 53.292 52.037 -0.573 0.000 0.683 218 A CB -0.462 17.948 19.000 -0.983 0.000 0.808 218 A HN 2.305 nan 8.150 nan 0.000 0.455 219 G N -2.276 106.324 108.800 -0.334 0.000 2.176 219 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 219 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 219 G C 0.110 175.090 174.900 0.134 0.000 0.979 219 G CA 0.509 45.571 45.100 -0.064 0.000 0.641 219 G HN 1.590 nan 8.290 nan 0.000 0.530 220 F N -2.832 117.166 119.950 0.080 0.000 2.713 220 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 220 F C -3.014 172.797 175.800 0.018 0.000 1.141 220 F CA -2.854 55.177 58.000 0.052 0.000 0.939 220 F CB 0.261 39.287 39.000 0.043 0.000 1.325 220 F HN -0.060 nan 8.300 nan 0.000 0.453 221 P HA 0.274 nan 4.420 nan 0.000 0.264 221 P C -1.052 176.344 177.300 0.161 0.000 1.193 221 P CA 0.255 63.420 63.100 0.108 0.000 0.763 221 P CB 0.579 32.325 31.700 0.075 0.000 0.810 222 L N 3.672 124.929 121.223 0.057 0.000 2.305 222 L HA 0.370 4.710 4.340 -0.000 0.000 0.284 222 L C 0.864 177.756 176.870 0.038 0.000 1.013 222 L CA -0.978 53.901 54.840 0.064 0.000 0.819 222 L CB 1.268 43.329 42.059 0.003 0.000 1.227 222 L HN 0.404 nan 8.230 nan 0.000 0.417 223 N N 1.554 120.282 118.700 0.045 0.000 2.285 223 N HA -0.033 4.707 4.740 -0.000 0.000 0.262 223 N C 0.671 176.186 175.510 0.008 0.000 1.299 223 N CA -0.386 52.676 53.050 0.019 0.000 0.930 223 N CB 0.358 38.856 38.487 0.017 0.000 1.157 223 N HN 0.624 nan 8.380 nan 0.000 0.532 224 Q N -0.995 118.802 119.800 -0.005 0.000 2.135 224 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 224 Q C 1.242 177.241 176.000 -0.001 0.000 0.981 224 Q CA 2.225 58.020 55.803 -0.012 0.000 0.856 224 Q CB -0.154 28.568 28.738 -0.027 0.000 0.902 224 Q HN 0.817 nan 8.270 nan 0.000 0.425 225 S N -1.135 114.567 115.700 0.004 0.000 2.458 225 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 225 S C 1.470 176.084 174.600 0.023 0.000 1.019 225 S CA 0.414 58.620 58.200 0.010 0.000 0.937 225 S CB -0.007 63.196 63.200 0.005 0.000 0.788 225 S HN 0.395 nan 8.310 nan 0.000 0.511 226 E N 1.048 121.266 120.200 0.029 0.000 2.072 226 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 226 E C 2.035 178.658 176.600 0.038 0.000 0.985 226 E CA 1.152 57.578 56.400 0.043 0.000 0.801 226 E CB -0.325 29.415 29.700 0.067 0.000 0.750 226 E HN 0.375 nan 8.360 nan 0.000 0.452 227 V N 1.264 121.195 119.914 0.029 0.000 2.913 227 V HA -0.130 3.989 4.120 -0.000 0.000 0.260 227 V C 1.674 177.797 176.094 0.048 0.000 1.098 227 V CA 1.093 63.406 62.300 0.021 0.000 1.121 227 V CB -0.185 31.642 31.823 0.008 0.000 0.714 227 V HN 0.224 nan 8.190 nan 0.000 0.487 228 L N -0.267 120.990 121.223 0.056 0.000 2.307 228 L HA 0.212 4.552 4.340 -0.000 0.000 0.211 228 L C 2.379 179.286 176.870 0.062 0.000 1.099 228 L CA 1.089 55.978 54.840 0.081 0.000 0.816 228 L CB -0.453 41.644 42.059 0.063 0.000 0.952 228 L HN 0.366 nan 8.230 nan 0.000 0.455 229 A N -1.411 121.434 122.820 0.041 0.000 2.303 229 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 229 A C 1.154 178.752 177.584 0.024 0.000 1.205 229 A CA 0.015 52.071 52.037 0.032 0.000 0.875 229 A CB 0.116 19.133 19.000 0.028 0.000 0.910 229 A HN 0.199 nan 8.150 nan 0.000 0.501 230 S N 0.154 115.867 115.700 0.022 0.000 2.562 230 S HA 0.445 4.915 4.470 -0.000 0.000 0.275 230 S C -0.141 174.456 174.600 -0.004 0.000 1.281 230 S CA -0.369 57.840 58.200 0.014 0.000 1.045 230 S CB 0.803 64.013 63.200 0.017 0.000 0.962 230 S HN 0.209 nan 8.310 nan 0.000 0.503 231 V N 5.294 125.205 119.914 -0.005 0.000 2.427 231 V HA 0.312 4.432 4.120 -0.000 0.000 0.268 231 V C 1.504 177.600 176.094 0.003 0.000 1.046 231 V CA 0.402 62.693 62.300 -0.016 0.000 0.970 231 V CB 0.752 32.564 31.823 -0.018 0.000 1.001 231 V HN 1.106 nan 8.190 nan 0.000 0.476 232 G N 2.929 111.739 108.800 0.016 0.000 2.939 232 G HA2 0.538 4.498 3.960 -0.000 0.000 0.210 232 G HA3 0.538 4.498 3.960 -0.000 0.000 0.210 232 G C 0.580 175.535 174.900 0.092 0.000 1.160 232 G CA 0.620 45.802 45.100 0.138 0.000 0.770 232 G HN 1.264 nan 8.290 nan 0.000 0.543 233 G N -1.166 107.635 108.800 0.002 0.000 2.320 233 G HA2 0.366 4.326 3.960 -0.000 0.000 0.274 233 G HA3 0.366 4.326 3.960 -0.000 0.000 0.274 233 G C -1.290 173.592 174.900 -0.030 0.000 1.324 233 G CA -0.133 44.939 45.100 -0.047 0.000 0.957 233 G HN 0.621 nan 8.290 nan 0.000 0.481 234 S N -0.276 115.415 115.700 -0.016 0.000 2.547 234 S HA 0.706 5.175 4.470 -0.000 0.000 0.281 234 S C -0.456 174.178 174.600 0.057 0.000 1.118 234 S CA -0.437 57.778 58.200 0.026 0.000 0.947 234 S CB 1.679 64.907 63.200 0.046 0.000 1.053 234 S HN 0.850 nan 8.310 nan 0.000 0.482 235 M N 4.719 124.352 119.600 0.055 0.000 2.043 235 M HA 0.486 4.966 4.480 -0.000 0.000 0.322 235 M C -1.766 174.585 176.300 0.085 0.000 0.962 235 M CA -0.666 54.675 55.300 0.068 0.000 0.927 235 M CB 0.234 32.842 32.600 0.014 0.000 1.466 235 M HN 0.443 nan 8.290 nan 0.000 0.412 236 I N 6.821 127.449 120.570 0.097 0.000 2.297 236 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 236 I C -0.135 175.992 176.117 0.017 0.000 1.033 236 I CA -0.398 60.906 61.300 0.007 0.000 1.253 236 I CB 0.530 38.484 38.000 -0.077 0.000 1.396 236 I HN 0.731 nan 8.210 nan 0.000 0.476 237 I N 5.442 126.044 120.570 0.054 0.000 2.312 237 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 237 I C 1.172 177.359 176.117 0.116 0.000 1.031 237 I CA 0.017 61.422 61.300 0.175 0.000 1.293 237 I CB 1.057 39.179 38.000 0.205 0.000 1.403 237 I HN 0.872 nan 8.210 nan 0.000 0.484 238 G N 4.047 112.962 108.800 0.192 0.000 2.132 238 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.234 238 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.234 238 G C 0.190 175.107 174.900 0.028 0.000 0.989 238 G CA -0.155 45.040 45.100 0.159 0.000 0.676 238 G HN 1.168 nan 8.290 nan 0.000 0.522 239 G N -1.323 107.355 108.800 -0.204 0.000 2.428 239 G HA2 0.616 4.576 3.960 -0.000 0.000 0.304 239 G HA3 0.616 4.576 3.960 -0.000 0.000 0.304 239 G C -1.496 173.235 174.900 -0.281 0.000 1.303 239 G CA -0.467 44.438 45.100 -0.325 0.000 0.825 239 G HN 0.783 nan 8.290 nan 0.000 0.484 240 I N 1.151 121.708 120.570 -0.021 0.000 2.447 240 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 240 I C -1.367 175.049 176.117 0.499 0.000 1.023 240 I CA -0.664 60.790 61.300 0.257 0.000 1.083 240 I CB 2.186 40.370 38.000 0.306 0.000 1.245 240 I HN 0.361 nan 8.210 nan 0.000 0.434 241 D N 5.599 126.286 120.400 0.479 0.000 2.329 241 D HA 0.197 4.837 4.640 -0.000 0.000 0.232 241 D C 0.926 177.467 176.300 0.402 0.000 1.088 241 D CA -0.160 54.108 54.000 0.446 0.000 0.835 241 D CB 0.835 41.815 40.800 0.299 0.000 1.078 241 D HN 0.571 nan 8.370 nan 0.000 0.495 242 H N 1.453 120.623 119.070 0.166 0.000 2.545 242 H HA -0.082 4.474 4.556 -0.000 0.000 0.282 242 H C 1.723 176.881 175.328 -0.282 0.000 1.020 242 H CA 0.786 56.796 56.048 -0.063 0.000 1.243 242 H CB 0.544 30.258 29.762 -0.080 0.000 1.377 242 H HN 0.347 nan 8.280 nan 0.000 0.581 243 S N 0.614 116.295 115.700 -0.031 0.000 2.562 243 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 243 S C 1.717 176.227 174.600 -0.151 0.000 0.975 243 S CA 0.116 58.259 58.200 -0.096 0.000 0.918 243 S CB -0.248 62.928 63.200 -0.040 0.000 0.772 243 S HN 0.325 nan 8.310 nan 0.000 0.531 244 L N 0.375 121.465 121.223 -0.222 0.000 2.558 244 L HA 0.313 4.653 4.340 -0.000 0.000 0.225 244 L C 0.362 177.102 176.870 -0.218 0.000 1.128 244 L CA -0.159 54.483 54.840 -0.330 0.000 0.868 244 L CB -0.365 41.270 42.059 -0.706 0.000 1.006 244 L HN 0.569 nan 8.230 nan 0.000 0.454 245 Y N -2.418 117.723 120.300 -0.265 0.000 2.655 245 Y HA 0.685 5.234 4.550 -0.000 0.000 0.336 245 Y C -0.398 175.475 175.900 -0.045 0.000 1.154 245 Y CA -1.654 56.383 58.100 -0.105 0.000 1.055 245 Y CB 0.898 39.356 38.460 -0.004 0.000 1.295 245 Y HN -0.104 nan 8.280 nan 0.000 0.465 246 T N -0.925 113.678 114.554 0.081 0.000 2.907 246 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 246 T C 0.320 175.100 174.700 0.133 0.000 1.043 246 T CA -0.229 61.867 62.100 -0.007 0.000 1.003 246 T CB 1.105 69.979 68.868 0.010 0.000 1.084 246 T HN 2.342 nan 8.240 nan 0.000 0.483 247 G N 1.616 110.460 108.800 0.073 0.000 2.642 247 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.231 247 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.231 247 G C -0.253 174.763 174.900 0.193 0.000 1.338 247 G CA -0.304 44.871 45.100 0.126 0.000 0.883 247 G HN 1.260 nan 8.290 nan 0.000 0.570 248 S N -0.500 115.302 115.700 0.169 0.000 2.617 248 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 248 S C 0.431 175.033 174.600 0.003 0.000 1.189 248 S CA -0.579 57.666 58.200 0.074 0.000 1.036 248 S CB 1.406 64.571 63.200 -0.058 0.000 1.014 248 S HN 0.640 nan 8.310 nan 0.000 0.522 249 L N 2.185 123.287 121.223 -0.202 0.000 2.290 249 L HA 0.366 4.706 4.340 -0.000 0.000 0.284 249 L C -1.065 175.453 176.870 -0.587 0.000 1.078 249 L CA -0.239 54.348 54.840 -0.421 0.000 0.815 249 L CB 0.463 42.169 42.059 -0.589 0.000 1.162 249 L HN 0.638 nan 8.230 nan 0.000 0.435 250 W N 2.704 123.600 121.300 -0.674 0.000 2.529 250 W HA 0.457 5.117 4.660 -0.000 0.000 0.321 250 W C -0.706 175.204 176.519 -1.015 0.000 1.047 250 W CA -0.286 56.506 57.345 -0.922 0.000 1.216 250 W CB 1.003 29.555 29.460 -1.513 0.000 1.357 250 W HN 0.201 nan 8.180 nan 0.000 0.489 251 Y N 1.521 121.630 120.300 -0.319 0.000 2.360 251 Y HA 0.524 5.074 4.550 -0.000 0.000 0.337 251 Y C 0.578 176.646 175.900 0.280 0.000 1.039 251 Y CA -0.828 57.247 58.100 -0.042 0.000 1.109 251 Y CB 2.032 40.449 38.460 -0.071 0.000 1.201 251 Y HN 0.176 nan 8.280 nan 0.000 0.458 252 T N 4.567 119.445 114.554 0.540 0.000 2.856 252 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 252 T C -2.864 172.014 174.700 0.297 0.000 1.008 252 T CA -2.666 59.721 62.100 0.478 0.000 0.997 252 T CB 1.122 70.233 68.868 0.406 0.000 0.992 252 T HN 0.251 nan 8.240 nan 0.000 0.454 253 P HA 0.236 nan 4.420 nan 0.000 0.268 253 P C -0.552 176.853 177.300 0.176 0.000 1.204 253 P CA -0.067 63.136 63.100 0.170 0.000 0.768 253 P CB 0.291 32.075 31.700 0.139 0.000 0.842 254 I N 4.002 124.677 120.570 0.175 0.000 2.379 254 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 254 I C 1.947 178.165 176.117 0.168 0.000 1.063 254 I CA 0.042 61.471 61.300 0.215 0.000 1.351 254 I CB 0.558 38.717 38.000 0.265 0.000 1.410 254 I HN 0.455 nan 8.210 nan 0.000 0.505 255 R N 5.893 126.506 120.500 0.187 0.000 2.081 255 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 255 R C 0.768 177.137 176.300 0.116 0.000 1.131 255 R CA 1.275 57.466 56.100 0.152 0.000 0.960 255 R CB 0.291 30.700 30.300 0.182 0.000 0.856 255 R HN 0.616 nan 8.270 nan 0.000 0.436 256 R N 0.090 120.691 120.500 0.168 0.000 2.566 256 R HA 0.105 4.445 4.340 -0.000 0.000 0.271 256 R C -1.619 174.773 176.300 0.154 0.000 1.071 256 R CA -0.483 55.667 56.100 0.084 0.000 0.915 256 R CB 1.595 31.881 30.300 -0.024 0.000 1.228 256 R HN 0.085 nan 8.270 nan 0.000 0.449 257 E N 5.219 125.342 120.200 -0.129 0.000 1.861 257 E HA 0.091 4.441 4.350 -0.000 0.000 0.263 257 E C -0.236 176.270 176.600 -0.156 0.000 1.137 257 E CA -0.064 56.003 56.400 -0.555 0.000 0.944 257 E CB 0.304 29.424 29.700 -0.967 0.000 1.092 257 E HN 0.510 nan 8.360 nan 0.000 0.420 258 W N 1.942 123.170 121.300 -0.119 0.000 4.558 258 W HA 0.158 4.818 4.660 -0.000 0.000 0.167 258 W C -0.401 176.078 176.519 -0.067 0.000 3.435 258 W CA -0.235 57.067 57.345 -0.071 0.000 1.301 258 W CB -0.417 28.983 29.460 -0.101 0.000 2.030 258 W HN 0.061 nan 8.180 nan 0.000 0.464 259 Y N 0.650 120.733 120.300 -0.362 0.000 2.344 259 Y HA 0.345 4.895 4.550 -0.000 0.000 0.330 259 Y C -0.112 175.710 175.900 -0.129 0.000 1.330 259 Y CA -0.442 57.451 58.100 -0.345 0.000 1.479 259 Y CB 0.044 38.177 38.460 -0.545 0.000 1.428 259 Y HN -0.161 nan 8.280 nan 0.000 0.544 260 Y N 0.892 121.391 120.300 0.331 0.000 2.636 260 Y HA 0.116 4.666 4.550 -0.000 0.000 0.341 260 Y C 0.349 176.400 175.900 0.252 0.000 1.169 260 Y CA -0.348 57.963 58.100 0.351 0.000 1.498 260 Y CB -0.237 38.460 38.460 0.395 0.000 1.362 260 Y HN 0.402 nan 8.280 nan 0.000 0.494 261 E N 3.147 123.552 120.200 0.343 0.000 2.259 261 E HA 0.463 4.813 4.350 -0.000 0.000 0.281 261 E C -0.796 175.962 176.600 0.263 0.000 1.027 261 E CA -0.587 55.984 56.400 0.286 0.000 0.838 261 E CB 0.845 30.800 29.700 0.425 0.000 1.066 261 E HN 0.435 nan 8.360 nan 0.000 0.401 262 V N 1.641 121.674 119.914 0.200 0.000 3.158 262 V HA 0.640 4.759 4.120 -0.000 0.000 0.311 262 V C -0.498 175.670 176.094 0.125 0.000 1.181 262 V CA -1.008 61.389 62.300 0.162 0.000 1.054 262 V CB 1.682 33.590 31.823 0.143 0.000 1.085 262 V HN 0.621 nan 8.190 nan 0.000 0.446 263 I N 1.833 122.459 120.570 0.092 0.000 2.418 263 I HA 0.483 4.653 4.170 -0.000 0.000 0.287 263 I C -0.710 175.421 176.117 0.023 0.000 1.008 263 I CA -0.421 60.927 61.300 0.079 0.000 1.104 263 I CB 1.812 39.868 38.000 0.094 0.000 1.264 263 I HN 0.496 nan 8.210 nan 0.000 0.438 264 I N 6.722 127.313 120.570 0.034 0.000 2.342 264 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 264 I C 1.133 177.297 176.117 0.077 0.000 1.010 264 I CA -0.265 61.026 61.300 -0.015 0.000 1.308 264 I CB 1.609 39.581 38.000 -0.046 0.000 1.400 264 I HN 0.502 nan 8.210 nan 0.000 0.488 265 V N 2.871 122.802 119.914 0.028 0.000 3.661 265 V HA 0.393 4.513 4.120 -0.000 0.000 0.271 265 V C 0.517 176.649 176.094 0.063 0.000 1.315 265 V CA 0.070 62.413 62.300 0.071 0.000 1.072 265 V CB -0.082 31.753 31.823 0.020 0.000 0.830 265 V HN 0.876 nan 8.190 nan 0.000 0.443 266 R N -0.327 120.148 120.500 -0.041 0.000 2.634 266 R HA 0.674 5.014 4.340 -0.000 0.000 0.263 266 R C -2.492 173.646 176.300 -0.271 0.000 1.060 266 R CA -0.370 55.628 56.100 -0.170 0.000 0.898 266 R CB 2.623 32.602 30.300 -0.536 0.000 1.253 266 R HN 0.052 nan 8.270 nan 0.000 0.461 267 V N 2.826 122.530 119.914 -0.350 0.000 2.638 267 V HA 0.471 4.591 4.120 -0.000 0.000 0.306 267 V C -0.812 175.195 176.094 -0.144 0.000 1.052 267 V CA -0.737 61.365 62.300 -0.330 0.000 0.885 267 V CB 1.991 33.433 31.823 -0.635 0.000 0.999 267 V HN 0.788 nan 8.190 nan 0.000 0.424 268 E N 4.456 124.620 120.200 -0.060 0.000 2.288 268 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 268 E C -1.477 175.115 176.600 -0.013 0.000 0.885 268 E CA -0.886 55.501 56.400 -0.021 0.000 0.767 268 E CB 2.795 32.515 29.700 0.033 0.000 1.220 268 E HN 0.359 nan 8.360 nan 0.000 0.427 269 I N 3.098 123.668 120.570 0.000 0.000 2.411 269 I HA 0.185 4.355 4.170 -0.000 0.000 0.284 269 I C -0.219 175.924 176.117 0.044 0.000 1.012 269 I CA -0.721 60.595 61.300 0.026 0.000 1.119 269 I CB 0.731 38.740 38.000 0.015 0.000 1.261 269 I HN 0.574 nan 8.210 nan 0.000 0.448 270 N N 5.246 123.988 118.700 0.069 0.000 2.727 270 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 270 N C 1.244 176.779 175.510 0.041 0.000 1.048 270 N CA 1.333 54.422 53.050 0.065 0.000 0.714 270 N CB -0.851 37.679 38.487 0.071 0.000 0.959 270 N HN 1.118 nan 8.380 nan 0.000 0.544 271 G N -0.986 107.834 108.800 0.033 0.000 2.234 271 G HA2 -0.391 3.568 3.960 -0.000 0.000 0.260 271 G HA3 -0.391 3.568 3.960 -0.000 0.000 0.260 271 G C -0.051 174.851 174.900 0.003 0.000 0.987 271 G CA 0.709 45.822 45.100 0.022 0.000 0.625 271 G HN 0.689 nan 8.290 nan 0.000 0.532 272 Q N 1.094 120.896 119.800 0.003 0.000 2.294 272 Q HA 0.422 4.761 4.340 -0.000 0.000 0.257 272 Q C -0.448 175.539 176.000 -0.022 0.000 0.955 272 Q CA -0.585 55.212 55.803 -0.010 0.000 0.936 272 Q CB 0.566 29.301 28.738 -0.005 0.000 1.188 272 Q HN 0.234 nan 8.270 nan 0.000 0.420 273 D N 3.774 124.151 120.400 -0.037 0.000 2.450 273 D HA -0.090 4.550 4.640 -0.000 0.000 0.247 273 D C 0.637 176.929 176.300 -0.014 0.000 1.162 273 D CA 0.009 53.981 54.000 -0.047 0.000 0.879 273 D CB 0.894 41.655 40.800 -0.064 0.000 1.163 273 D HN 0.625 nan 8.370 nan 0.000 0.472 274 L N 4.462 125.690 121.223 0.008 0.000 2.362 274 L HA -0.018 4.322 4.340 -0.000 0.000 0.219 274 L C 1.489 178.398 176.870 0.065 0.000 1.134 274 L CA 1.087 55.953 54.840 0.044 0.000 0.807 274 L CB -0.769 41.334 42.059 0.074 0.000 0.927 274 L HN 0.791 nan 8.230 nan 0.000 0.447 275 K N -0.247 120.191 120.400 0.063 0.000 3.012 275 K HA -0.248 4.072 4.320 -0.000 0.000 0.259 275 K C -0.311 176.288 176.600 -0.002 0.000 0.989 275 K CA 0.621 56.923 56.287 0.025 0.000 0.728 275 K CB -1.051 31.444 32.500 -0.009 0.000 1.260 275 K HN 0.426 nan 8.250 nan 0.000 0.480 276 M N 0.593 120.194 119.600 0.001 0.000 2.444 276 M HA 0.150 4.630 4.480 -0.000 0.000 0.319 276 M C 0.340 176.464 176.300 -0.293 0.000 1.183 276 M CA -0.743 54.461 55.300 -0.160 0.000 1.032 276 M CB 0.761 33.226 32.600 -0.226 0.000 1.569 276 M HN 0.091 nan 8.290 nan 0.000 0.468 277 D N 1.242 121.482 120.400 -0.267 0.000 2.487 277 D HA -0.032 4.608 4.640 -0.000 0.000 0.243 277 D C 1.037 177.083 176.300 -0.423 0.000 1.154 277 D CA -0.111 53.744 54.000 -0.241 0.000 0.876 277 D CB 0.976 41.673 40.800 -0.172 0.000 1.161 277 D HN 0.861 nan 8.370 nan 0.000 0.478 278 c N 3.607 122.017 118.600 -0.318 0.000 2.422 278 c HA -0.008 4.562 4.570 -0.000 0.000 0.286 278 c C 2.205 176.172 174.090 -0.206 0.000 1.412 278 c CA 0.031 56.160 56.329 -0.333 0.000 1.786 278 c CB -0.824 41.689 42.510 0.005 0.000 1.835 278 c HN 0.708 nan 8.230 nan 0.000 0.533 279 K N 0.914 121.233 120.400 -0.135 0.000 2.211 279 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 279 K C 2.033 178.612 176.600 -0.036 0.000 1.050 279 K CA 1.201 57.485 56.287 -0.006 0.000 0.945 279 K CB -0.137 32.390 32.500 0.045 0.000 0.732 279 K HN 0.467 nan 8.250 nan 0.000 0.451 280 E N 0.038 120.118 120.200 -0.200 0.000 2.153 280 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 280 E C 1.714 178.311 176.600 -0.005 0.000 0.988 280 E CA 1.256 57.562 56.400 -0.156 0.000 0.811 280 E CB -0.288 29.260 29.700 -0.254 0.000 0.746 280 E HN 0.564 nan 8.360 nan 0.000 0.466 281 Y N 0.672 120.993 120.300 0.035 0.000 2.421 281 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 281 Y C 1.373 177.295 175.900 0.036 0.000 1.136 281 Y CA 0.294 58.410 58.100 0.026 0.000 1.255 281 Y CB 0.175 38.636 38.460 0.003 0.000 0.991 281 Y HN 0.011 nan 8.280 nan 0.000 0.552 282 N N -1.021 117.795 118.700 0.194 0.000 2.351 282 N HA -0.012 4.728 4.740 -0.000 0.000 0.254 282 N C -1.153 174.437 175.510 0.133 0.000 1.241 282 N CA -0.084 53.061 53.050 0.158 0.000 0.883 282 N CB 0.268 38.864 38.487 0.181 0.000 1.202 282 N HN 0.193 nan 8.380 nan 0.000 0.512 283 Y N 2.974 123.219 120.300 -0.091 0.000 2.425 283 Y HA 0.151 4.701 4.550 -0.000 0.000 0.347 283 Y C 0.678 176.449 175.900 -0.215 0.000 0.976 283 Y CA -1.098 56.805 58.100 -0.327 0.000 1.190 283 Y CB 0.543 38.764 38.460 -0.399 0.000 1.136 283 Y HN 0.004 nan 8.280 nan 0.000 0.517 284 D N 3.661 123.652 120.400 -0.682 0.000 2.349 284 D HA 0.101 4.740 4.640 -0.000 0.000 0.214 284 D C -0.563 175.798 176.300 0.102 0.000 1.063 284 D CA 0.117 53.883 54.000 -0.391 0.000 0.847 284 D CB 0.033 40.666 40.800 -0.279 0.000 0.933 284 D HN 0.617 nan 8.370 nan 0.000 0.513 285 K N -2.474 117.939 120.400 0.022 0.000 2.685 285 K HA 0.542 4.862 4.320 -0.000 0.000 0.290 285 K C -1.642 174.963 176.600 0.008 0.000 1.018 285 K CA -0.868 55.479 56.287 0.101 0.000 0.860 285 K CB 0.853 33.423 32.500 0.117 0.000 1.498 285 K HN -0.180 nan 8.250 nan 0.000 0.390 286 S N 1.088 116.812 115.700 0.040 0.000 2.561 286 S HA 0.647 5.117 4.470 -0.000 0.000 0.303 286 S C -0.523 174.082 174.600 0.009 0.000 1.110 286 S CA -0.864 57.343 58.200 0.012 0.000 1.034 286 S CB 0.544 63.773 63.200 0.048 0.000 1.010 286 S HN 0.572 nan 8.310 nan 0.000 0.482 287 I N -0.651 119.898 120.570 -0.035 0.000 2.892 287 I HA 0.785 4.954 4.170 -0.000 0.000 0.306 287 I C -1.183 174.991 176.117 0.094 0.000 1.078 287 I CA -1.300 60.008 61.300 0.014 0.000 1.032 287 I CB 1.840 39.754 38.000 -0.144 0.000 1.229 287 I HN 0.239 nan 8.210 nan 0.000 0.435 288 V N 2.952 122.993 119.914 0.212 0.000 2.333 288 V HA 0.360 4.480 4.120 -0.000 0.000 0.274 288 V C -0.861 175.399 176.094 0.276 0.000 1.028 288 V CA 0.109 62.555 62.300 0.244 0.000 0.851 288 V CB 0.791 32.770 31.823 0.260 0.000 1.000 288 V HN 0.747 nan 8.190 nan 0.000 0.456 289 D N 3.017 123.527 120.400 0.184 0.000 2.421 289 D HA 0.235 4.874 4.640 -0.000 0.000 0.254 289 D C 1.032 177.398 176.300 0.111 0.000 1.238 289 D CA -0.146 53.941 54.000 0.145 0.000 0.919 289 D CB 1.937 42.788 40.800 0.087 0.000 1.152 289 D HN 0.457 nan 8.370 nan 0.000 0.552 290 S N 1.360 117.116 115.700 0.094 0.000 2.515 290 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 290 S C 1.787 176.415 174.600 0.048 0.000 0.987 290 S CA 0.475 58.716 58.200 0.069 0.000 0.936 290 S CB 0.118 63.333 63.200 0.026 0.000 0.766 290 S HN 0.403 nan 8.310 nan 0.000 0.528 291 G N 0.435 109.249 108.800 0.023 0.000 2.985 291 G HA2 0.306 4.266 3.960 -0.000 0.000 0.209 291 G HA3 0.306 4.266 3.960 -0.000 0.000 0.209 291 G C 0.039 174.936 174.900 -0.005 0.000 1.165 291 G CA 0.011 45.098 45.100 -0.023 0.000 0.776 291 G HN 0.477 nan 8.290 nan 0.000 0.541 292 T N -0.301 114.271 114.554 0.029 0.000 2.848 292 T HA 0.368 4.718 4.350 -0.000 0.000 0.285 292 T C 1.182 175.910 174.700 0.046 0.000 0.995 292 T CA -0.419 61.697 62.100 0.028 0.000 0.970 292 T CB 2.078 70.957 68.868 0.019 0.000 0.976 292 T HN -0.046 nan 8.240 nan 0.000 0.441 293 T N 2.950 117.529 114.554 0.041 0.000 2.668 293 T HA -0.030 4.320 4.350 -0.000 0.000 0.262 293 T C 1.114 175.841 174.700 0.044 0.000 1.045 293 T CA 1.022 63.153 62.100 0.052 0.000 1.152 293 T CB -0.151 68.741 68.868 0.040 0.000 0.864 293 T HN 0.443 nan 8.240 nan 0.000 0.419 294 N N 1.352 120.061 118.700 0.015 0.000 2.381 294 N HA 0.311 5.050 4.740 -0.000 0.000 0.254 294 N C -0.653 174.855 175.510 -0.005 0.000 1.264 294 N CA -0.633 52.411 53.050 -0.009 0.000 0.942 294 N CB 0.158 38.617 38.487 -0.047 0.000 1.190 294 N HN 0.100 nan 8.380 nan 0.000 0.495 295 L N 1.208 122.419 121.223 -0.021 0.000 2.278 295 L HA 0.277 4.617 4.340 -0.000 0.000 0.287 295 L C -0.219 176.634 176.870 -0.029 0.000 1.072 295 L CA 0.065 54.897 54.840 -0.013 0.000 0.819 295 L CB -0.189 41.858 42.059 -0.020 0.000 1.176 295 L HN 0.352 nan 8.230 nan 0.000 0.435 296 R N 6.029 126.514 120.500 -0.025 0.000 2.393 296 R HA 0.683 5.022 4.340 -0.000 0.000 0.310 296 R C -1.217 175.077 176.300 -0.009 0.000 0.968 296 R CA -0.743 55.333 56.100 -0.040 0.000 0.867 296 R CB 1.434 31.694 30.300 -0.067 0.000 1.124 296 R HN 0.606 nan 8.270 nan 0.000 0.450 297 L N 3.676 124.919 121.223 0.033 0.000 2.362 297 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 297 L C -2.317 174.604 176.870 0.085 0.000 1.002 297 L CA -2.693 52.203 54.840 0.092 0.000 0.818 297 L CB 2.212 44.386 42.059 0.192 0.000 1.298 297 L HN 0.247 nan 8.230 nan 0.000 0.420 298 P HA -0.056 nan 4.420 nan 0.000 0.265 298 P C 0.334 177.718 177.300 0.139 0.000 1.187 298 P CA 0.169 63.318 63.100 0.081 0.000 0.766 298 P CB 0.629 32.405 31.700 0.126 0.000 0.820 299 K N 4.435 124.902 120.400 0.112 0.000 2.071 299 K HA -0.310 4.010 4.320 -0.000 0.000 0.217 299 K C 1.730 178.441 176.600 0.185 0.000 1.054 299 K CA 2.199 58.573 56.287 0.145 0.000 0.937 299 K CB -0.173 32.388 32.500 0.101 0.000 0.719 299 K HN 0.266 nan 8.250 nan 0.000 0.454 300 K N 0.083 120.564 120.400 0.135 0.000 2.097 300 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 300 K C 1.856 178.519 176.600 0.106 0.000 1.050 300 K CA 1.281 57.624 56.287 0.094 0.000 0.938 300 K CB 0.165 32.688 32.500 0.038 0.000 0.718 300 K HN 0.079 nan 8.250 nan 0.000 0.442 301 V N 0.981 120.983 119.914 0.147 0.000 2.453 301 V HA -0.181 3.938 4.120 -0.000 0.000 0.247 301 V C 1.968 178.156 176.094 0.156 0.000 1.048 301 V CA 1.478 63.880 62.300 0.171 0.000 1.049 301 V CB -0.593 31.373 31.823 0.237 0.000 0.672 301 V HN 0.310 nan 8.190 nan 0.000 0.457 302 F N 1.640 121.625 119.950 0.057 0.000 2.102 302 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 302 F C 2.369 178.200 175.800 0.052 0.000 1.105 302 F CA 2.113 60.146 58.000 0.055 0.000 1.239 302 F CB -0.244 38.788 39.000 0.054 0.000 0.991 302 F HN 0.219 nan 8.300 nan 0.000 0.474 303 E N 0.233 120.460 120.200 0.046 0.000 2.077 303 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 303 E C 2.366 178.887 176.600 -0.133 0.000 0.989 303 E CA 1.119 57.478 56.400 -0.067 0.000 0.800 303 E CB -0.483 29.250 29.700 0.054 0.000 0.746 303 E HN 0.509 nan 8.360 nan 0.000 0.452 304 A N 1.428 124.211 122.820 -0.061 0.000 1.930 304 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 304 A C 2.375 179.901 177.584 -0.096 0.000 1.175 304 A CA 1.469 53.472 52.037 -0.058 0.000 0.627 304 A CB -0.500 18.501 19.000 0.002 0.000 0.815 304 A HN 0.278 nan 8.150 nan 0.000 0.443 305 A N -0.545 122.211 122.820 -0.108 0.000 1.898 305 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 305 A C 2.180 179.650 177.584 -0.190 0.000 1.181 305 A CA 1.661 53.627 52.037 -0.117 0.000 0.620 305 A CB -0.814 18.135 19.000 -0.084 0.000 0.819 305 A HN 0.362 nan 8.150 nan 0.000 0.442 306 V N 0.290 119.995 119.914 -0.347 0.000 2.427 306 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 306 V C 2.385 178.220 176.094 -0.432 0.000 1.051 306 V CA 2.254 64.294 62.300 -0.434 0.000 1.048 306 V CB -0.680 30.767 31.823 -0.627 0.000 0.666 306 V HN 0.546 nan 8.190 nan 0.000 0.456 307 K N 0.033 120.246 120.400 -0.311 0.000 2.057 307 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 307 K C 2.493 178.972 176.600 -0.202 0.000 1.049 307 K CA 1.692 57.828 56.287 -0.252 0.000 0.931 307 K CB -0.376 32.026 32.500 -0.163 0.000 0.714 307 K HN 0.400 nan 8.250 nan 0.000 0.440 308 S N 0.949 116.560 115.700 -0.149 0.000 2.387 308 S HA -0.039 4.431 4.470 -0.000 0.000 0.226 308 S C 1.917 176.475 174.600 -0.070 0.000 1.026 308 S CA 0.698 58.844 58.200 -0.090 0.000 0.972 308 S CB -0.135 63.032 63.200 -0.055 0.000 0.814 308 S HN 0.185 nan 8.310 nan 0.000 0.477 309 I N 1.000 121.519 120.570 -0.086 0.000 2.315 309 I HA -0.132 4.037 4.170 -0.000 0.000 0.248 309 I C 2.453 178.557 176.117 -0.021 0.000 1.117 309 I CA 1.038 62.355 61.300 0.028 0.000 1.404 309 I CB -0.245 37.835 38.000 0.133 0.000 1.071 309 I HN 0.256 nan 8.210 nan 0.000 0.419 310 K N 1.087 121.296 120.400 -0.319 0.000 2.057 310 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 310 K C 2.309 178.851 176.600 -0.097 0.000 1.050 310 K CA 1.432 57.523 56.287 -0.327 0.000 0.935 310 K CB -0.242 31.902 32.500 -0.594 0.000 0.715 310 K HN 0.278 nan 8.250 nan 0.000 0.439 311 A N 1.611 124.368 122.820 -0.104 0.000 1.902 311 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 311 A C 2.371 179.944 177.584 -0.018 0.000 1.181 311 A CA 1.851 53.854 52.037 -0.056 0.000 0.623 311 A CB -0.656 18.308 19.000 -0.059 0.000 0.818 311 A HN 0.330 nan 8.150 nan 0.000 0.443 312 A N -0.014 122.809 122.820 0.005 0.000 2.015 312 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 312 A C 2.187 179.782 177.584 0.018 0.000 1.163 312 A CA 1.919 53.973 52.037 0.029 0.000 0.646 312 A CB -0.591 18.453 19.000 0.073 0.000 0.806 312 A HN 1.006 nan 8.150 nan 0.000 0.448 313 S N -0.225 115.491 115.700 0.026 0.000 2.572 313 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 313 S C 1.437 176.042 174.600 0.009 0.000 0.963 313 S CA 0.655 58.828 58.200 -0.044 0.000 0.939 313 S CB -0.475 62.655 63.200 -0.118 0.000 0.804 313 S HN 0.766 nan 8.310 nan 0.000 0.480 314 S N 2.107 117.812 115.700 0.009 0.000 2.488 314 S HA -0.188 4.282 4.470 -0.000 0.000 0.246 314 S C 1.851 176.428 174.600 -0.037 0.000 0.992 314 S CA 1.462 59.660 58.200 -0.004 0.000 0.963 314 S CB -1.601 61.589 63.200 -0.018 0.000 0.754 314 S HN 0.802 nan 8.310 nan 0.000 0.519 315 T N -1.123 113.401 114.554 -0.049 0.000 3.007 315 T HA 0.101 4.451 4.350 -0.000 0.000 0.270 315 T C 0.348 174.991 174.700 -0.094 0.000 1.107 315 T CA 0.462 62.525 62.100 -0.061 0.000 1.118 315 T CB -0.379 68.457 68.868 -0.052 0.000 0.889 315 T HN 0.626 nan 8.240 nan 0.000 0.506 316 E N 0.643 120.759 120.200 -0.140 0.000 2.256 316 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 316 E C -0.991 175.311 176.600 -0.498 0.000 0.877 316 E CA -1.071 55.142 56.400 -0.312 0.000 0.757 316 E CB 1.495 30.989 29.700 -0.342 0.000 1.183 316 E HN -0.006 nan 8.360 nan 0.000 0.418 317 K N 2.408 122.517 120.400 -0.485 0.000 2.156 317 K HA 0.472 4.792 4.320 -0.000 0.000 0.271 317 K C -0.811 175.451 176.600 -0.562 0.000 0.995 317 K CA -0.328 55.753 56.287 -0.343 0.000 0.890 317 K CB 0.660 33.085 32.500 -0.124 0.000 1.073 317 K HN 0.369 nan 8.250 nan 0.000 0.454 318 F N 3.227 123.279 119.950 0.171 0.000 2.532 318 F HA 0.335 4.862 4.527 -0.000 0.000 0.321 318 F C -1.517 174.393 175.800 0.184 0.000 1.089 318 F CA -2.095 55.930 58.000 0.042 0.000 0.926 318 F CB 1.430 40.300 39.000 -0.217 0.000 1.168 318 F HN 0.379 nan 8.300 nan 0.000 0.459 319 P HA 0.010 nan 4.420 nan 0.000 0.269 319 P C -0.074 177.432 177.300 0.342 0.000 1.215 319 P CA -0.079 63.163 63.100 0.237 0.000 0.780 319 P CB 1.163 32.947 31.700 0.140 0.000 0.898 320 D N 2.155 122.739 120.400 0.306 0.000 2.190 320 D HA -0.140 4.499 4.640 -0.000 0.000 0.200 320 D C 2.132 178.603 176.300 0.285 0.000 0.992 320 D CA 1.937 56.138 54.000 0.335 0.000 0.854 320 D CB -0.807 40.125 40.800 0.221 0.000 0.936 320 D HN 0.666 nan 8.370 nan 0.000 0.462 321 G N 0.301 109.227 108.800 0.210 0.000 2.442 321 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 321 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 321 G C 1.441 176.438 174.900 0.162 0.000 1.141 321 G CA 0.404 45.603 45.100 0.166 0.000 0.763 321 G HN 0.252 nan 8.290 nan 0.000 0.554 322 F N 0.557 120.504 119.950 -0.005 0.000 2.075 322 F HA -0.048 4.478 4.527 -0.000 0.000 0.297 322 F C 2.252 177.945 175.800 -0.179 0.000 1.113 322 F CA 1.267 59.161 58.000 -0.177 0.000 1.218 322 F CB -0.450 38.296 39.000 -0.423 0.000 0.984 322 F HN 0.238 nan 8.300 nan 0.000 0.472 323 W N 0.453 121.675 121.300 -0.129 0.000 2.525 323 W HA -0.008 4.652 4.660 -0.000 0.000 0.259 323 W C 1.751 178.330 176.519 0.099 0.000 1.253 323 W CA 0.382 57.566 57.345 -0.268 0.000 1.262 323 W CB -0.470 28.919 29.460 -0.118 0.000 1.122 323 W HN -0.004 nan 8.180 nan 0.000 0.607 324 L N 0.455 121.844 121.223 0.277 0.000 2.591 324 L HA 0.262 4.602 4.340 -0.000 0.000 0.228 324 L C 1.896 178.872 176.870 0.176 0.000 1.133 324 L CA 0.565 55.559 54.840 0.257 0.000 0.880 324 L CB -0.980 41.191 42.059 0.187 0.000 1.033 324 L HN 0.225 nan 8.230 nan 0.000 0.450 325 G N 0.617 109.502 108.800 0.141 0.000 2.187 325 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.261 325 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.261 325 G C 0.712 175.648 174.900 0.060 0.000 1.000 325 G CA 0.789 45.939 45.100 0.084 0.000 0.718 325 G HN 0.557 nan 8.290 nan 0.000 0.519 326 E N -0.692 119.550 120.200 0.070 0.000 2.389 326 E HA 0.094 4.444 4.350 -0.000 0.000 0.199 326 E C 1.218 177.861 176.600 0.073 0.000 0.978 326 E CA 0.766 57.206 56.400 0.067 0.000 0.912 326 E CB 0.200 29.943 29.700 0.071 0.000 0.907 326 E HN 0.864 nan 8.360 nan 0.000 0.494 327 Q N 1.199 121.056 119.800 0.094 0.000 2.375 327 Q HA 0.450 4.790 4.340 -0.000 0.000 0.271 327 Q C -0.617 175.476 176.000 0.154 0.000 1.074 327 Q CA -1.217 54.648 55.803 0.103 0.000 0.808 327 Q CB 1.610 30.405 28.738 0.094 0.000 1.327 327 Q HN -0.058 nan 8.270 nan 0.000 0.441 328 L N 0.013 121.300 121.223 0.107 0.000 2.453 328 L HA 0.687 5.027 4.340 -0.000 0.000 0.261 328 L C -0.579 176.308 176.870 0.029 0.000 1.179 328 L CA -0.529 54.377 54.840 0.110 0.000 0.813 328 L CB 0.620 42.709 42.059 0.049 0.000 1.110 328 L HN 0.481 nan 8.230 nan 0.000 0.466 329 V N 0.458 120.343 119.914 -0.049 0.000 2.540 329 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 329 V C -0.406 175.455 176.094 -0.390 0.000 1.035 329 V CA -0.306 61.773 62.300 -0.369 0.000 0.873 329 V CB 1.579 32.926 31.823 -0.794 0.000 0.992 329 V HN 1.060 nan 8.190 nan 0.000 0.428 330 c N 4.189 122.489 118.600 -0.500 0.000 2.507 330 c HA 0.695 5.265 4.570 -0.000 0.000 0.319 330 c C -0.717 173.112 174.090 -0.436 0.000 1.208 330 c CA -0.952 55.185 56.329 -0.320 0.000 1.619 330 c CB 1.438 43.851 42.510 -0.161 0.000 2.230 330 c HN 0.868 nan 8.230 nan 0.000 0.492 331 W N 1.215 122.528 121.300 0.022 0.000 2.864 331 W HA 0.417 5.077 4.660 -0.000 0.000 0.343 331 W C -0.061 176.460 176.519 0.003 0.000 1.109 331 W CA -0.487 56.864 57.345 0.011 0.000 1.192 331 W CB 1.137 30.598 29.460 0.001 0.000 1.426 331 W HN 0.722 nan 8.180 nan 0.000 0.529 332 Q N 1.670 121.608 119.800 0.230 0.000 2.333 332 Q HA 0.227 4.567 4.340 -0.000 0.000 0.299 332 Q C 0.434 176.511 176.000 0.128 0.000 1.067 332 Q CA 0.193 56.074 55.803 0.129 0.000 0.943 332 Q CB 0.804 29.601 28.738 0.098 0.000 1.233 332 Q HN 0.477 nan 8.270 nan 0.000 0.401 333 A N 3.343 126.213 122.820 0.084 0.000 2.592 333 A HA 0.235 4.555 4.320 -0.000 0.000 0.250 333 A C 1.279 178.906 177.584 0.072 0.000 1.017 333 A CA 0.894 52.974 52.037 0.071 0.000 0.794 333 A CB -1.015 18.007 19.000 0.037 0.000 0.917 333 A HN 1.466 nan 8.150 nan 0.000 0.515 334 G N 1.815 110.668 108.800 0.089 0.000 2.184 334 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.264 334 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.264 334 G C 0.897 175.827 174.900 0.050 0.000 0.975 334 G CA 1.376 46.525 45.100 0.082 0.000 0.642 334 G HN 2.204 nan 8.290 nan 0.000 0.536 335 T N -1.572 113.000 114.554 0.029 0.000 3.105 335 T HA 0.385 4.735 4.350 -0.000 0.000 0.253 335 T C 0.947 175.476 174.700 -0.286 0.000 1.047 335 T CA 0.907 62.978 62.100 -0.048 0.000 0.944 335 T CB 0.172 69.054 68.868 0.023 0.000 1.016 335 T HN 0.392 nan 8.240 nan 0.000 0.544 336 T N 6.045 120.352 114.554 -0.412 0.000 2.800 336 T HA 0.122 4.472 4.350 -0.000 0.000 0.283 336 T C -2.014 171.998 174.700 -1.146 0.000 0.999 336 T CA -0.473 60.966 62.100 -1.102 0.000 1.176 336 T CB 0.600 68.665 68.868 -1.337 0.000 0.973 336 T HN 0.285 nan 8.240 nan 0.000 0.519 337 P HA 0.100 nan 4.420 nan 0.000 0.220 337 P C 0.311 177.449 177.300 -0.269 0.000 1.806 337 P CA -0.395 62.379 63.100 -0.543 0.000 0.976 337 P CB -0.307 31.141 31.700 -0.421 0.000 1.952 338 W N 2.281 123.515 121.300 -0.109 0.000 2.308 338 W HA -0.284 4.376 4.660 -0.000 0.000 0.301 338 W C 2.104 178.692 176.519 0.115 0.000 1.220 338 W CA 1.533 58.873 57.345 -0.007 0.000 1.240 338 W CB -1.458 27.975 29.460 -0.045 0.000 1.142 338 W HN 0.312 nan 8.180 nan 0.000 0.521 339 N N 1.506 120.374 118.700 0.280 0.000 2.453 339 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 339 N C 1.447 177.031 175.510 0.123 0.000 1.041 339 N CA 1.802 54.963 53.050 0.184 0.000 0.900 339 N CB -0.990 37.551 38.487 0.091 0.000 0.961 339 N HN 0.416 nan 8.380 nan 0.000 0.443 340 I N -3.937 116.676 120.570 0.072 0.000 3.059 340 I HA 0.217 4.387 4.170 -0.000 0.000 0.270 340 I C -0.428 175.645 176.117 -0.074 0.000 1.238 340 I CA -0.125 61.144 61.300 -0.051 0.000 1.478 340 I CB -0.256 37.645 38.000 -0.166 0.000 1.097 340 I HN -0.161 nan 8.210 nan 0.000 0.455 341 F N 4.145 124.201 119.950 0.177 0.000 2.394 341 F HA 0.499 5.025 4.527 -0.000 0.000 0.340 341 F C -1.939 174.021 175.800 0.268 0.000 1.105 341 F CA -2.637 55.527 58.000 0.272 0.000 1.124 341 F CB 0.464 39.641 39.000 0.296 0.000 1.145 341 F HN -0.115 nan 8.300 nan 0.000 0.505 342 P HA 0.183 nan 4.420 nan 0.000 0.277 342 P C -0.798 176.739 177.300 0.395 0.000 1.240 342 P CA -0.267 63.038 63.100 0.341 0.000 0.798 342 P CB 1.758 33.607 31.700 0.249 0.000 0.979 343 V N 0.749 120.819 119.914 0.260 0.000 2.834 343 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 343 V C 0.181 176.392 176.094 0.196 0.000 1.066 343 V CA -0.530 61.913 62.300 0.237 0.000 1.052 343 V CB 0.310 32.219 31.823 0.143 0.000 1.021 343 V HN 0.315 nan 8.190 nan 0.000 0.480 344 I N 3.036 123.717 120.570 0.186 0.000 2.406 344 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 344 I C -0.024 176.103 176.117 0.017 0.000 0.999 344 I CA -0.140 61.208 61.300 0.080 0.000 1.124 344 I CB 1.945 39.974 38.000 0.047 0.000 1.289 344 I HN 0.705 nan 8.210 nan 0.000 0.441 345 S N 7.196 122.873 115.700 -0.039 0.000 2.449 345 S HA 0.621 5.090 4.470 -0.000 0.000 0.310 345 S C -0.438 174.061 174.600 -0.168 0.000 1.096 345 S CA -0.610 57.511 58.200 -0.131 0.000 1.095 345 S CB 1.240 64.353 63.200 -0.146 0.000 1.007 345 S HN 0.356 nan 8.310 nan 0.000 0.474 346 L N 3.828 124.881 121.223 -0.284 0.000 2.298 346 L HA 0.481 4.820 4.340 -0.000 0.000 0.284 346 L C -1.283 175.331 176.870 -0.427 0.000 1.013 346 L CA -0.796 53.865 54.840 -0.299 0.000 0.824 346 L CB 0.641 42.507 42.059 -0.321 0.000 1.221 346 L HN 0.605 nan 8.230 nan 0.000 0.418 347 Y N 3.998 124.042 120.300 -0.428 0.000 2.336 347 Y HA 0.472 5.022 4.550 -0.000 0.000 0.335 347 Y C 0.132 175.746 175.900 -0.477 0.000 1.046 347 Y CA -0.332 57.488 58.100 -0.467 0.000 1.198 347 Y CB 0.971 39.203 38.460 -0.379 0.000 1.182 347 Y HN 0.366 nan 8.280 nan 0.000 0.502 348 L N 4.309 125.175 121.223 -0.595 0.000 2.334 348 L HA 0.467 4.806 4.340 -0.000 0.000 0.276 348 L C 0.078 176.733 176.870 -0.359 0.000 1.014 348 L CA -1.066 53.438 54.840 -0.559 0.000 0.815 348 L CB 1.748 43.285 42.059 -0.871 0.000 1.268 348 L HN 0.624 nan 8.230 nan 0.000 0.428 349 M N 1.758 121.297 119.600 -0.102 0.000 2.261 349 M HA 0.137 4.617 4.480 -0.000 0.000 0.350 349 M C 0.508 176.911 176.300 0.171 0.000 1.343 349 M CA 0.444 55.771 55.300 0.045 0.000 1.003 349 M CB 0.541 33.188 32.600 0.078 0.000 1.848 349 M HN 0.732 nan 8.290 nan 0.000 0.456 350 G N 3.433 112.389 108.800 0.259 0.000 2.537 350 G HA2 0.247 4.207 3.960 -0.000 0.000 0.297 350 G HA3 0.247 4.207 3.960 -0.000 0.000 0.297 350 G C -0.082 174.990 174.900 0.286 0.000 1.310 350 G CA -0.479 44.874 45.100 0.421 0.000 1.027 350 G HN 0.895 nan 8.290 nan 0.000 0.505 351 E N -1.477 118.880 120.200 0.262 0.000 2.478 351 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 351 E C 0.215 176.888 176.600 0.121 0.000 1.045 351 E CA -0.017 56.480 56.400 0.160 0.000 0.868 351 E CB 0.563 30.327 29.700 0.107 0.000 0.885 351 E HN 0.067 nan 8.360 nan 0.000 0.505 352 V N 2.070 122.071 119.914 0.146 0.000 2.439 352 V HA 0.068 4.188 4.120 -0.000 0.000 0.282 352 V C 0.415 176.574 176.094 0.110 0.000 1.039 352 V CA -0.599 61.769 62.300 0.113 0.000 0.913 352 V CB 1.588 33.482 31.823 0.118 0.000 0.983 352 V HN 0.062 nan 8.190 nan 0.000 0.460 353 T N 5.825 120.427 114.554 0.081 0.000 2.849 353 T HA -0.030 4.319 4.350 -0.000 0.000 0.289 353 T C 0.953 175.700 174.700 0.078 0.000 1.010 353 T CA 0.568 62.711 62.100 0.071 0.000 1.161 353 T CB -0.370 68.529 68.868 0.052 0.000 0.989 353 T HN 0.866 nan 8.240 nan 0.000 0.523 354 N N 0.969 119.715 118.700 0.077 0.000 2.741 354 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 354 N C -0.136 175.435 175.510 0.101 0.000 1.112 354 N CA 0.959 54.054 53.050 0.076 0.000 0.750 354 N CB -0.781 37.742 38.487 0.060 0.000 1.119 354 N HN 0.849 nan 8.380 nan 0.000 0.561 355 Q N 0.514 120.392 119.800 0.131 0.000 2.356 355 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 355 Q C -0.649 175.482 176.000 0.218 0.000 1.058 355 Q CA -0.506 55.402 55.803 0.176 0.000 0.802 355 Q CB 1.550 30.402 28.738 0.191 0.000 1.303 355 Q HN 0.293 nan 8.270 nan 0.000 0.444 356 S N 2.365 118.214 115.700 0.248 0.000 2.709 356 S HA 0.868 5.337 4.470 -0.000 0.000 0.302 356 S C -0.774 174.012 174.600 0.309 0.000 1.127 356 S CA -0.716 57.625 58.200 0.234 0.000 0.905 356 S CB 1.146 64.441 63.200 0.158 0.000 1.151 356 S HN 0.581 nan 8.310 nan 0.000 0.510 357 F N -1.273 118.694 119.950 0.028 0.000 2.650 357 F HA 0.890 5.417 4.527 -0.000 0.000 0.320 357 F C -0.607 174.988 175.800 -0.342 0.000 1.091 357 F CA -1.350 56.505 58.000 -0.240 0.000 0.962 357 F CB 1.399 40.005 39.000 -0.656 0.000 1.363 357 F HN 0.934 nan 8.300 nan 0.000 0.482 358 R N 1.878 122.125 120.500 -0.422 0.000 2.750 358 R HA 0.828 5.168 4.340 -0.000 0.000 0.281 358 R C -1.501 174.502 176.300 -0.495 0.000 0.972 358 R CA -0.961 54.654 56.100 -0.809 0.000 0.912 358 R CB 2.449 31.887 30.300 -1.435 0.000 1.187 358 R HN 0.982 nan 8.270 nan 0.000 0.464 359 I N -0.696 119.530 120.570 -0.573 0.000 2.441 359 I HA 0.517 4.687 4.170 -0.000 0.000 0.295 359 I C -1.021 174.952 176.117 -0.240 0.000 0.994 359 I CA -0.742 60.274 61.300 -0.474 0.000 1.144 359 I CB 2.454 39.864 38.000 -0.983 0.000 1.314 359 I HN 0.511 nan 8.210 nan 0.000 0.445 360 T N 7.125 121.689 114.554 0.017 0.000 2.792 360 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 360 T C -0.126 174.683 174.700 0.182 0.000 0.990 360 T CA -0.315 61.815 62.100 0.051 0.000 0.960 360 T CB 1.413 70.283 68.868 0.004 0.000 0.939 360 T HN 0.422 nan 8.240 nan 0.000 0.439 361 I N 3.703 124.366 120.570 0.155 0.000 2.377 361 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 361 I C -0.229 175.987 176.117 0.164 0.000 0.987 361 I CA -0.906 60.497 61.300 0.171 0.000 1.185 361 I CB 1.369 39.503 38.000 0.223 0.000 1.341 361 I HN 0.331 nan 8.210 nan 0.000 0.455 362 L N 7.040 128.300 121.223 0.062 0.000 2.387 362 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 362 L C -1.315 175.408 176.870 -0.244 0.000 1.059 362 L CA -1.562 53.272 54.840 -0.010 0.000 0.801 362 L CB 1.152 43.166 42.059 -0.075 0.000 1.223 362 L HN 0.387 nan 8.230 nan 0.000 0.456 363 P HA -0.167 nan 4.420 nan 0.000 0.225 363 P C 0.709 177.671 177.300 -0.564 0.000 1.148 363 P CA 1.064 63.557 63.100 -1.011 0.000 0.779 363 P CB 0.347 31.772 31.700 -0.459 0.000 0.780 364 Q N -0.302 119.174 119.800 -0.540 0.000 2.364 364 Q HA -0.140 4.200 4.340 -0.000 0.000 0.209 364 Q C 2.082 177.925 176.000 -0.261 0.000 0.977 364 Q CA 1.479 56.916 55.803 -0.610 0.000 0.885 364 Q CB -0.568 27.726 28.738 -0.740 0.000 0.941 364 Q HN 0.347 nan 8.270 nan 0.000 0.464 365 Q N -1.711 117.964 119.800 -0.209 0.000 2.226 365 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 365 Q C 1.250 177.260 176.000 0.016 0.000 0.945 365 Q CA 0.911 56.678 55.803 -0.060 0.000 0.861 365 Q CB -0.146 28.592 28.738 -0.000 0.000 0.953 365 Q HN 0.688 nan 8.270 nan 0.000 0.490 366 Y N -1.178 119.136 120.300 0.023 0.000 2.490 366 Y HA 0.398 4.948 4.550 -0.000 0.000 0.281 366 Y C -0.183 175.725 175.900 0.013 0.000 1.174 366 Y CA -0.286 57.810 58.100 -0.007 0.000 1.295 366 Y CB -0.141 38.306 38.460 -0.022 0.000 1.062 366 Y HN -0.167 nan 8.280 nan 0.000 0.522 367 L N 3.029 124.254 121.223 0.004 0.000 2.295 367 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 367 L C -0.018 177.001 176.870 0.248 0.000 1.018 367 L CA -0.706 54.205 54.840 0.118 0.000 0.841 367 L CB 1.398 43.381 42.059 -0.126 0.000 1.218 367 L HN 0.090 nan 8.230 nan 0.000 0.424 368 R N 4.934 125.596 120.500 0.270 0.000 2.234 368 R HA 0.350 4.690 4.340 -0.000 0.000 0.324 368 R C -2.439 174.039 176.300 0.297 0.000 1.054 368 R CA -1.503 54.741 56.100 0.240 0.000 0.912 368 R CB 1.046 31.428 30.300 0.136 0.000 1.030 368 R HN 0.219 nan 8.270 nan 0.000 0.455 369 P HA -0.081 nan 4.420 nan 0.000 0.263 369 P C -1.276 176.023 177.300 -0.001 0.000 1.195 369 P CA 0.088 63.227 63.100 0.065 0.000 0.762 369 P CB 0.822 32.573 31.700 0.085 0.000 0.799 370 V N 0.559 120.426 119.914 -0.079 0.000 2.808 370 V HA 0.551 4.671 4.120 -0.000 0.000 0.308 370 V C -0.420 175.636 176.094 -0.062 0.000 1.099 370 V CA -1.362 60.916 62.300 -0.038 0.000 0.920 370 V CB 2.081 33.903 31.823 -0.001 0.000 1.014 370 V HN 0.207 nan 8.190 nan 0.000 0.425 371 E N 2.621 122.802 120.200 -0.033 0.000 2.376 371 E HA 0.191 4.541 4.350 -0.000 0.000 0.266 371 E C -0.220 176.360 176.600 -0.033 0.000 1.009 371 E CA 0.323 56.705 56.400 -0.029 0.000 0.902 371 E CB 0.869 30.561 29.700 -0.013 0.000 0.972 371 E HN 0.953 nan 8.360 nan 0.000 0.439 372 D N 2.733 123.110 120.400 -0.038 0.000 2.455 372 D HA -0.058 4.582 4.640 -0.000 0.000 0.241 372 D C 0.727 177.013 176.300 -0.024 0.000 1.138 372 D CA -0.027 53.951 54.000 -0.035 0.000 0.877 372 D CB 0.957 41.734 40.800 -0.039 0.000 1.187 372 D HN 0.292 nan 8.370 nan 0.000 0.451 373 V N 3.301 123.202 119.914 -0.021 0.000 2.944 373 V HA -0.199 3.921 4.120 -0.000 0.000 0.265 373 V C 1.801 177.886 176.094 -0.015 0.000 1.125 373 V CA 2.094 64.385 62.300 -0.015 0.000 1.145 373 V CB -0.991 30.825 31.823 -0.011 0.000 0.725 373 V HN 0.702 nan 8.190 nan 0.000 0.510 374 A N -2.033 120.777 122.820 -0.017 0.000 2.390 374 A HA 0.258 4.578 4.320 -0.000 0.000 0.232 374 A C 1.430 179.005 177.584 -0.014 0.000 1.233 374 A CA 0.878 52.906 52.037 -0.015 0.000 0.907 374 A CB 0.111 19.101 19.000 -0.017 0.000 0.967 374 A HN 0.445 nan 8.150 nan 0.000 0.512 375 T N 0.551 115.095 114.554 -0.016 0.000 7.366 375 T HA -0.254 4.096 4.350 -0.000 0.000 0.298 375 T C 0.965 175.657 174.700 -0.013 0.000 2.046 375 T CA 1.094 63.185 62.100 -0.014 0.000 3.126 375 T CB -2.537 66.324 68.868 -0.011 0.000 2.130 375 T HN 1.374 nan 8.240 nan 0.000 1.215 376 S N 0.858 116.550 115.700 -0.014 0.000 2.731 376 S HA 0.044 4.514 4.470 -0.000 0.000 0.249 376 S C 1.078 175.672 174.600 -0.010 0.000 1.390 376 S CA 0.112 58.305 58.200 -0.012 0.000 0.964 376 S CB 0.355 63.548 63.200 -0.012 0.000 0.965 376 S HN 0.585 nan 8.310 nan 0.000 0.579 377 Q N 0.086 119.883 119.800 -0.005 0.000 2.360 377 Q HA 0.159 4.498 4.340 -0.000 0.000 0.202 377 Q C -0.684 175.322 176.000 0.009 0.000 0.915 377 Q CA -0.128 55.674 55.803 -0.002 0.000 0.943 377 Q CB -0.065 28.673 28.738 -0.001 0.000 1.064 377 Q HN 0.588 nan 8.270 nan 0.000 0.511 378 D N 1.653 122.058 120.400 0.008 0.000 2.382 378 D HA 0.035 4.675 4.640 -0.000 0.000 0.240 378 D C -0.461 175.848 176.300 0.015 0.000 1.146 378 D CA 0.376 54.391 54.000 0.026 0.000 0.897 378 D CB 0.609 41.414 40.800 0.009 0.000 1.197 378 D HN -0.072 nan 8.370 nan 0.000 0.432 379 D N 0.818 121.256 120.400 0.062 0.000 2.317 379 D HA 0.237 4.877 4.640 -0.000 0.000 0.234 379 D C -0.378 175.866 176.300 -0.094 0.000 1.112 379 D CA -0.192 53.806 54.000 -0.003 0.000 0.840 379 D CB 0.597 41.490 40.800 0.156 0.000 1.078 379 D HN 0.181 nan 8.370 nan 0.000 0.486 380 c N 2.603 120.983 118.600 -0.367 0.000 2.562 380 c HA 0.701 5.271 4.570 -0.000 0.000 0.332 380 c C -0.647 173.071 174.090 -0.620 0.000 1.201 380 c CA -0.723 55.423 56.329 -0.305 0.000 1.803 380 c CB 0.331 42.752 42.510 -0.147 0.000 2.328 380 c HN 0.557 nan 8.230 nan 0.000 0.500 381 Y N -0.341 120.020 120.300 0.102 0.000 2.609 381 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 381 Y C -0.172 175.833 175.900 0.176 0.000 1.129 381 Y CA -0.967 57.222 58.100 0.148 0.000 1.040 381 Y CB 1.265 39.840 38.460 0.193 0.000 1.310 381 Y HN 0.451 nan 8.280 nan 0.000 0.460 382 K N 1.208 121.804 120.400 0.327 0.000 2.207 382 K HA 0.405 4.725 4.320 -0.000 0.000 0.255 382 K C -1.438 175.301 176.600 0.232 0.000 0.941 382 K CA -0.941 55.495 56.287 0.248 0.000 0.825 382 K CB 1.893 34.474 32.500 0.134 0.000 1.119 382 K HN 0.521 nan 8.250 nan 0.000 0.430 383 F N 2.139 121.978 119.950 -0.185 0.000 2.502 383 F HA 0.131 4.658 4.527 -0.000 0.000 0.371 383 F C 0.528 176.293 175.800 -0.059 0.000 1.083 383 F CA -0.512 57.309 58.000 -0.299 0.000 1.174 383 F CB 0.400 38.832 39.000 -0.947 0.000 1.096 383 F HN 0.637 nan 8.300 nan 0.000 0.545 384 A N 7.909 130.588 122.820 -0.234 0.000 2.579 384 A HA 0.378 4.698 4.320 -0.000 0.000 0.273 384 A C 0.132 177.520 177.584 -0.327 0.000 1.363 384 A CA -0.187 51.736 52.037 -0.190 0.000 0.953 384 A CB -1.125 17.863 19.000 -0.019 0.000 1.034 384 A HN 0.626 nan 8.150 nan 0.000 0.536 385 I N 1.128 121.265 120.570 -0.721 0.000 2.436 385 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 385 I C -0.031 176.013 176.117 -0.121 0.000 1.010 385 I CA -0.354 60.662 61.300 -0.473 0.000 1.098 385 I CB 2.230 39.843 38.000 -0.645 0.000 1.266 385 I HN 0.298 nan 8.210 nan 0.000 0.434 386 S N 4.365 120.037 115.700 -0.046 0.000 2.661 386 S HA 0.462 4.931 4.470 -0.000 0.000 0.285 386 S C -0.904 173.357 174.600 -0.565 0.000 1.138 386 S CA -0.906 57.139 58.200 -0.258 0.000 0.855 386 S CB 2.010 65.097 63.200 -0.189 0.000 1.136 386 S HN 0.642 nan 8.310 nan 0.000 0.484 387 Q N 0.603 119.794 119.800 -1.016 0.000 2.314 387 Q HA 0.522 4.862 4.340 -0.000 0.000 0.258 387 Q C -0.655 175.162 176.000 -0.305 0.000 0.954 387 Q CA -0.194 55.159 55.803 -0.750 0.000 0.890 387 Q CB 0.960 29.228 28.738 -0.784 0.000 1.210 387 Q HN 0.737 nan 8.270 nan 0.000 0.410 388 S N 1.112 116.708 115.700 -0.172 0.000 2.536 388 S HA 0.414 4.884 4.470 -0.000 0.000 0.298 388 S C -0.020 174.524 174.600 -0.094 0.000 1.083 388 S CA -0.247 57.883 58.200 -0.117 0.000 0.995 388 S CB 1.512 64.653 63.200 -0.099 0.000 1.058 388 S HN 0.719 nan 8.310 nan 0.000 0.488 389 S N 0.932 116.574 115.700 -0.096 0.000 2.603 389 S HA 0.132 4.601 4.470 -0.000 0.000 0.232 389 S C 0.717 175.227 174.600 -0.151 0.000 1.016 389 S CA 0.349 58.492 58.200 -0.096 0.000 0.976 389 S CB -0.071 63.094 63.200 -0.058 0.000 0.921 389 S HN 0.851 nan 8.310 nan 0.000 0.516 390 T N -1.661 112.798 114.554 -0.159 0.000 3.296 390 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 390 T C 0.856 175.422 174.700 -0.223 0.000 1.014 390 T CA 0.083 62.072 62.100 -0.186 0.000 0.920 390 T CB 0.015 68.795 68.868 -0.146 0.000 1.143 390 T HN 1.267 nan 8.240 nan 0.000 0.522 391 G N 1.151 109.814 108.800 -0.229 0.000 2.685 391 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.387 391 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.387 391 G C -0.445 174.387 174.900 -0.113 0.000 1.324 391 G CA -0.654 44.336 45.100 -0.184 0.000 0.878 391 G HN 0.501 nan 8.290 nan 0.000 0.527 392 T N 0.139 114.654 114.554 -0.065 0.000 2.901 392 T HA 0.476 4.826 4.350 -0.000 0.000 0.301 392 T C 0.390 175.053 174.700 -0.063 0.000 1.012 392 T CA 0.191 62.269 62.100 -0.037 0.000 1.135 392 T CB 1.286 70.155 68.868 0.002 0.000 0.936 392 T HN 1.138 nan 8.240 nan 0.000 0.539 393 V N 5.272 125.157 119.914 -0.049 0.000 2.376 393 V HA 0.311 4.430 4.120 -0.000 0.000 0.287 393 V C 0.032 176.126 176.094 -0.001 0.000 1.015 393 V CA -0.697 61.577 62.300 -0.042 0.000 0.834 393 V CB 1.318 33.109 31.823 -0.054 0.000 1.001 393 V HN 0.900 nan 8.190 nan 0.000 0.428 394 M N 4.619 124.237 119.600 0.029 0.000 2.497 394 M HA 0.370 4.849 4.480 -0.000 0.000 0.336 394 M C 0.999 177.351 176.300 0.086 0.000 1.378 394 M CA 0.116 55.452 55.300 0.059 0.000 1.375 394 M CB 0.525 33.173 32.600 0.080 0.000 1.337 394 M HN 0.779 nan 8.290 nan 0.000 0.461 395 G N 1.124 109.965 108.800 0.069 0.000 2.535 395 G HA2 0.446 4.405 3.960 -0.000 0.000 0.282 395 G HA3 0.446 4.405 3.960 -0.000 0.000 0.282 395 G C 0.886 175.849 174.900 0.105 0.000 1.350 395 G CA -0.028 45.119 45.100 0.077 0.000 1.039 395 G HN 0.736 nan 8.290 nan 0.000 0.509 396 A N -1.093 121.793 122.820 0.110 0.000 1.940 396 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 396 A C 2.563 180.224 177.584 0.128 0.000 1.176 396 A CA 2.856 54.975 52.037 0.137 0.000 0.631 396 A CB -0.927 18.198 19.000 0.209 0.000 0.814 396 A HN 1.353 nan 8.150 nan 0.000 0.446 397 V N -2.373 117.608 119.914 0.112 0.000 2.759 397 V HA -0.148 3.971 4.120 -0.000 0.000 0.256 397 V C 1.960 178.119 176.094 0.109 0.000 1.080 397 V CA 1.617 63.977 62.300 0.101 0.000 1.101 397 V CB -0.805 31.070 31.823 0.086 0.000 0.698 397 V HN 0.419 nan 8.190 nan 0.000 0.477 398 I N -0.226 120.426 120.570 0.137 0.000 2.494 398 I HA 0.025 4.195 4.170 -0.000 0.000 0.250 398 I C 2.593 178.886 176.117 0.294 0.000 1.112 398 I CA 1.483 62.906 61.300 0.205 0.000 1.438 398 I CB -0.882 37.228 38.000 0.183 0.000 1.111 398 I HN 0.317 nan 8.210 nan 0.000 0.431 399 M N 0.335 120.073 119.600 0.231 0.000 2.279 399 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 399 M C 1.830 178.208 176.300 0.130 0.000 1.062 399 M CA 1.396 56.837 55.300 0.234 0.000 1.099 399 M CB -0.477 32.208 32.600 0.142 0.000 1.394 399 M HN 0.203 nan 8.290 nan 0.000 0.426 400 E N 0.136 120.367 120.200 0.052 0.000 2.333 400 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 400 E C 1.931 178.474 176.600 -0.096 0.000 1.007 400 E CA 0.856 57.242 56.400 -0.023 0.000 0.845 400 E CB -0.202 29.501 29.700 0.005 0.000 0.766 400 E HN 0.627 nan 8.360 nan 0.000 0.507 401 G N -0.169 108.481 108.800 -0.249 0.000 3.042 401 G HA2 0.105 4.064 3.960 -0.000 0.000 0.212 401 G HA3 0.105 4.064 3.960 -0.000 0.000 0.212 401 G C 0.085 174.333 174.900 -1.086 0.000 1.166 401 G CA -0.104 44.581 45.100 -0.691 0.000 0.767 401 G HN -0.010 nan 8.290 nan 0.000 0.546 402 F N -2.162 117.815 119.950 0.046 0.000 2.613 402 F HA 0.468 4.994 4.527 -0.000 0.000 0.314 402 F C -0.955 174.895 175.800 0.083 0.000 1.075 402 F CA -1.737 56.304 58.000 0.069 0.000 0.945 402 F CB 1.531 40.623 39.000 0.154 0.000 1.310 402 F HN -0.102 nan 8.300 nan 0.000 0.467 403 Y N 2.359 122.721 120.300 0.102 0.000 2.350 403 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 403 Y C -0.966 174.809 175.900 -0.209 0.000 1.006 403 Y CA -1.411 56.660 58.100 -0.048 0.000 1.166 403 Y CB 0.711 39.139 38.460 -0.054 0.000 1.168 403 Y HN 0.295 nan 8.280 nan 0.000 0.502 404 V N 7.468 127.080 119.914 -0.502 0.000 2.384 404 V HA 0.353 4.473 4.120 -0.000 0.000 0.287 404 V C -0.599 174.917 176.094 -0.964 0.000 1.020 404 V CA -1.026 60.769 62.300 -0.841 0.000 0.850 404 V CB 1.309 32.698 31.823 -0.724 0.000 0.987 404 V HN 0.544 nan 8.190 nan 0.000 0.436 405 V N 5.633 124.904 119.914 -1.072 0.000 2.350 405 V HA 0.402 4.522 4.120 -0.000 0.000 0.276 405 V C -0.368 175.202 176.094 -0.873 0.000 1.028 405 V CA -0.277 61.522 62.300 -0.834 0.000 0.860 405 V CB 0.884 32.333 31.823 -0.624 0.000 0.990 405 V HN 0.711 nan 8.190 nan 0.000 0.453 406 F N 2.934 122.354 119.950 -0.884 0.000 2.451 406 F HA 0.277 4.804 4.527 -0.000 0.000 0.356 406 F C 0.781 176.209 175.800 -0.620 0.000 1.178 406 F CA -0.437 56.983 58.000 -0.965 0.000 1.210 406 F CB 0.454 38.345 39.000 -1.847 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 3.136 123.407 120.400 -0.214 0.000 2.517 407 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 407 D C 1.400 177.720 176.300 0.034 0.000 1.158 407 D CA 0.064 54.020 54.000 -0.074 0.000 0.992 407 D CB 0.292 41.064 40.800 -0.046 0.000 1.058 407 D HN 0.438 nan 8.370 nan 0.000 0.516 408 R N 1.805 122.358 120.500 0.089 0.000 2.096 408 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 408 R C 2.006 178.421 176.300 0.192 0.000 1.127 408 R CA 1.449 57.695 56.100 0.244 0.000 0.968 408 R CB -0.063 30.407 30.300 0.283 0.000 0.861 408 R HN 0.380 nan 8.270 nan 0.000 0.440 409 A N 1.054 123.954 122.820 0.132 0.000 1.972 409 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 409 A C 1.705 179.322 177.584 0.054 0.000 1.169 409 A CA 1.173 53.269 52.037 0.097 0.000 0.635 409 A CB -0.120 18.928 19.000 0.080 0.000 0.810 409 A HN 0.226 nan 8.150 nan 0.000 0.446 410 R N -1.501 119.014 120.500 0.025 0.000 2.509 410 R HA 0.197 4.537 4.340 -0.000 0.000 0.300 410 R C -0.007 176.299 176.300 0.010 0.000 0.985 410 R CA 0.173 56.264 56.100 -0.016 0.000 1.092 410 R CB 0.119 30.362 30.300 -0.096 0.000 1.237 410 R HN 0.463 nan 8.270 nan 0.000 0.546 411 K N 2.253 122.694 120.400 0.068 0.000 3.451 411 K HA -0.241 4.079 4.320 -0.000 0.000 0.273 411 K C -1.098 175.565 176.600 0.104 0.000 0.944 411 K CA 0.842 57.194 56.287 0.107 0.000 0.734 411 K CB -0.656 31.887 32.500 0.071 0.000 1.437 411 K HN 0.455 nan 8.250 nan 0.000 0.454 412 R N 0.217 120.775 120.500 0.097 0.000 2.710 412 R HA 0.612 4.952 4.340 -0.000 0.000 0.270 412 R C -0.872 175.485 176.300 0.095 0.000 1.021 412 R CA -1.164 55.007 56.100 0.118 0.000 0.889 412 R CB 1.110 31.456 30.300 0.076 0.000 1.243 412 R HN 0.088 nan 8.270 nan 0.000 0.464 413 I N 1.337 121.962 120.570 0.091 0.000 2.406 413 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 413 I C 0.117 176.100 176.117 -0.223 0.000 0.999 413 I CA -0.913 60.261 61.300 -0.211 0.000 1.124 413 I CB 2.196 40.006 38.000 -0.317 0.000 1.289 413 I HN 0.871 nan 8.210 nan 0.000 0.441 414 G N 5.396 113.819 108.800 -0.629 0.000 2.389 414 G HA2 0.720 4.680 3.960 -0.000 0.000 0.328 414 G HA3 0.720 4.680 3.960 -0.000 0.000 0.328 414 G C -1.276 173.041 174.900 -0.971 0.000 1.133 414 G CA -0.224 44.240 45.100 -1.060 0.000 0.891 414 G HN 0.335 nan 8.290 nan 0.000 0.485 415 F N 0.391 119.980 119.950 -0.602 0.000 2.540 415 F HA 0.741 5.268 4.527 -0.000 0.000 0.317 415 F C 0.377 176.009 175.800 -0.281 0.000 1.104 415 F CA -0.645 57.126 58.000 -0.382 0.000 0.913 415 F CB 2.737 41.551 39.000 -0.309 0.000 1.170 415 F HN 0.717 nan 8.300 nan 0.000 0.450 416 A N 1.461 124.315 122.820 0.056 0.000 2.572 416 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 416 A C -1.378 176.406 177.584 0.334 0.000 1.072 416 A CA -0.860 51.254 52.037 0.129 0.000 0.691 416 A CB 1.139 20.078 19.000 -0.103 0.000 1.291 416 A HN 0.472 nan 8.150 nan 0.000 0.404 417 V N 1.773 121.859 119.914 0.286 0.000 2.557 417 V HA 0.180 4.300 4.120 -0.000 0.000 0.301 417 V C 1.232 177.405 176.094 0.132 0.000 1.026 417 V CA 0.523 62.901 62.300 0.130 0.000 1.137 417 V CB 1.010 32.847 31.823 0.023 0.000 0.917 417 V HN 0.923 nan 8.190 nan 0.000 0.484 418 S N 4.167 119.881 115.700 0.024 0.000 2.549 418 S HA 0.359 4.829 4.470 -0.000 0.000 0.279 418 S C 1.306 176.001 174.600 0.159 0.000 1.321 418 S CA -0.163 58.102 58.200 0.109 0.000 1.054 418 S CB 1.174 64.407 63.200 0.054 0.000 0.899 418 S HN 1.009 nan 8.310 nan 0.000 0.497 419 A N 3.300 126.170 122.820 0.083 0.000 2.216 419 A HA -0.017 4.302 4.320 -0.000 0.000 0.214 419 A C 1.708 179.311 177.584 0.032 0.000 1.160 419 A CA 1.139 53.202 52.037 0.043 0.000 0.725 419 A CB -1.070 17.917 19.000 -0.023 0.000 0.784 419 A HN 1.236 nan 8.150 nan 0.000 0.472 420 c N -0.920 117.704 118.600 0.041 0.000 2.976 420 c HA 0.415 4.985 4.570 -0.000 0.000 0.274 420 c C 0.657 174.748 174.090 0.002 0.000 1.487 420 c CA -0.458 55.871 56.329 0.001 0.000 1.789 420 c CB -1.859 40.642 42.510 -0.015 0.000 2.771 420 c HN 0.645 nan 8.230 nan 0.000 0.551 421 H N 0.163 119.199 119.070 -0.057 0.000 2.615 421 H HA 0.585 5.141 4.556 -0.000 0.000 0.363 421 H C -0.744 174.578 175.328 -0.012 0.000 1.148 421 H CA -0.388 55.607 56.048 -0.088 0.000 1.401 421 H CB 0.917 30.567 29.762 -0.187 0.000 1.461 421 H HN 0.149 nan 8.280 nan 0.000 0.588 422 V N 5.337 125.181 119.914 -0.117 0.000 2.498 422 V HA 0.201 4.320 4.120 -0.000 0.000 0.279 422 V C 0.585 176.565 176.094 -0.190 0.000 1.048 422 V CA -0.160 62.017 62.300 -0.205 0.000 0.967 422 V CB 0.369 32.084 31.823 -0.181 0.000 0.988 422 V HN 1.048 nan 8.190 nan 0.000 0.473 423 H N 2.667 121.513 119.070 -0.374 0.000 3.161 423 H HA 0.698 5.254 4.556 -0.000 0.000 0.285 423 H C -1.435 173.691 175.328 -0.337 0.000 1.588 423 H CA -0.860 54.990 56.048 -0.330 0.000 1.218 423 H CB 1.657 31.285 29.762 -0.224 0.000 1.841 423 H HN 0.631 nan 8.280 nan 0.000 0.623 424 D N -1.288 118.985 120.400 -0.210 0.000 2.687 424 D HA 0.096 4.736 4.640 -0.000 0.000 0.264 424 D C 1.058 177.282 176.300 -0.126 0.000 1.091 424 D CA -0.565 53.288 54.000 -0.245 0.000 1.123 424 D CB 0.966 41.659 40.800 -0.178 0.000 1.407 424 D HN 0.552 nan 8.370 nan 0.000 0.591 425 E N -0.125 119.895 120.200 -0.299 0.000 2.347 425 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 425 E C 1.058 177.401 176.600 -0.428 0.000 1.008 425 E CA 0.972 57.122 56.400 -0.418 0.000 0.852 425 E CB -0.551 28.770 29.700 -0.632 0.000 0.783 425 E HN 0.607 nan 8.360 nan 0.000 0.505 426 F N 0.566 120.552 119.950 0.059 0.000 2.622 426 F HA 0.324 4.851 4.527 -0.000 0.000 0.288 426 F C 1.330 177.163 175.800 0.056 0.000 1.120 426 F CA -0.235 57.798 58.000 0.055 0.000 1.423 426 F CB 0.508 39.540 39.000 0.055 0.000 1.127 426 F HN -0.231 nan 8.300 nan 0.000 0.588 427 R N -0.658 119.966 120.500 0.206 0.000 2.795 427 R HA 0.574 4.914 4.340 -0.000 0.000 0.275 427 R C -0.963 175.394 176.300 0.095 0.000 0.981 427 R CA -0.614 55.569 56.100 0.139 0.000 0.917 427 R CB 2.219 32.599 30.300 0.133 0.000 1.202 427 R HN -0.205 nan 8.270 nan 0.000 0.469 428 T N -0.006 114.578 114.554 0.050 0.000 2.909 428 T HA 0.615 4.965 4.350 -0.000 0.000 0.299 428 T C -0.792 173.912 174.700 0.006 0.000 1.073 428 T CA -0.437 61.677 62.100 0.023 0.000 0.999 428 T CB 1.532 70.346 68.868 -0.090 0.000 1.098 428 T HN 0.681 nan 8.240 nan 0.000 0.477 429 A N 2.117 124.893 122.820 -0.073 0.000 2.448 429 A HA 0.738 5.058 4.320 -0.000 0.000 0.239 429 A C 0.450 177.936 177.584 -0.162 0.000 1.080 429 A CA 0.191 52.085 52.037 -0.240 0.000 0.779 429 A CB -0.338 18.241 19.000 -0.702 0.000 1.026 429 A HN 1.491 nan 8.150 nan 0.000 0.499 430 A N 0.267 123.095 122.820 0.014 0.000 2.587 430 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 430 A C -1.244 176.427 177.584 0.144 0.000 1.087 430 A CA -0.421 51.653 52.037 0.060 0.000 0.692 430 A CB 1.502 20.515 19.000 0.023 0.000 1.291 430 A HN 1.384 nan 8.150 nan 0.000 0.407 431 V N 1.695 121.671 119.914 0.103 0.000 2.447 431 V HA 0.530 4.649 4.120 -0.000 0.000 0.292 431 V C -0.560 175.493 176.094 -0.069 0.000 1.021 431 V CA -0.278 62.041 62.300 0.032 0.000 0.850 431 V CB 1.141 33.044 31.823 0.134 0.000 1.005 431 V HN 0.940 nan 8.190 nan 0.000 0.426 432 E N 2.483 122.545 120.200 -0.230 0.000 2.340 432 E HA 0.856 5.205 4.350 -0.000 0.000 0.273 432 E C -0.109 176.121 176.600 -0.617 0.000 0.891 432 E CA -0.744 55.482 56.400 -0.290 0.000 0.757 432 E CB 3.011 32.682 29.700 -0.048 0.000 1.231 432 E HN 0.861 nan 8.360 nan 0.000 0.439 433 G N 1.543 109.836 108.800 -0.844 0.000 2.441 433 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 433 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 433 G C -2.982 171.585 174.900 -0.556 0.000 1.393 433 G CA -0.730 43.679 45.100 -1.153 0.000 0.796 433 G HN 0.379 nan 8.290 nan 0.000 0.494 434 P HA 0.790 nan 4.420 nan 0.000 0.285 434 P C -1.634 175.313 177.300 -0.589 0.000 1.285 434 P CA -0.640 62.269 63.100 -0.319 0.000 0.854 434 P CB 1.733 33.523 31.700 0.149 0.000 1.180 435 F N -1.127 118.851 119.950 0.046 0.000 2.547 435 F HA 0.244 4.771 4.527 -0.000 0.000 0.316 435 F C 0.175 176.012 175.800 0.061 0.000 1.121 435 F CA -1.116 56.923 58.000 0.065 0.000 0.911 435 F CB 1.971 41.042 39.000 0.119 0.000 1.179 435 F HN -0.076 nan 8.300 nan 0.000 0.443 436 V N 2.599 122.634 119.914 0.202 0.000 2.485 436 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 436 V C -0.049 176.112 176.094 0.111 0.000 1.022 436 V CA 0.428 62.805 62.300 0.128 0.000 1.067 436 V CB 0.375 32.249 31.823 0.086 0.000 0.967 436 V HN 0.832 nan 8.190 nan 0.000 0.479 437 T N 6.696 121.304 114.554 0.090 0.000 3.011 437 T HA 0.532 4.882 4.350 -0.000 0.000 0.303 437 T C -0.511 174.214 174.700 0.042 0.000 0.997 437 T CA -0.470 61.660 62.100 0.049 0.000 1.007 437 T CB 1.045 69.942 68.868 0.049 0.000 1.017 437 T HN 0.337 nan 8.240 nan 0.000 0.443 438 L N 2.467 123.704 121.223 0.023 0.000 2.360 438 L HA 0.474 4.814 4.340 -0.000 0.000 0.271 438 L C 0.103 176.984 176.870 0.018 0.000 1.057 438 L CA -0.728 54.126 54.840 0.023 0.000 0.803 438 L CB 0.655 42.724 42.059 0.016 0.000 1.207 438 L HN 0.663 nan 8.230 nan 0.000 0.445 439 D N 1.467 121.879 120.400 0.021 0.000 2.837 439 D HA -0.221 4.419 4.640 -0.000 0.000 0.230 439 D C 1.075 177.390 176.300 0.024 0.000 1.152 439 D CA 0.860 54.871 54.000 0.019 0.000 0.736 439 D CB -0.727 40.078 40.800 0.009 0.000 1.084 439 D HN 0.593 nan 8.370 nan 0.000 0.429 440 M N -0.426 119.195 119.600 0.034 0.000 2.358 440 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 440 M C 1.894 178.222 176.300 0.048 0.000 1.064 440 M CA 1.375 56.700 55.300 0.042 0.000 1.093 440 M CB -0.153 32.478 32.600 0.052 0.000 1.401 440 M HN 0.089 nan 8.290 nan 0.000 0.440 441 E N 0.413 120.639 120.200 0.043 0.000 2.268 441 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 441 E C 1.082 177.705 176.600 0.040 0.000 0.995 441 E CA 0.630 57.056 56.400 0.043 0.000 0.836 441 E CB -0.075 29.645 29.700 0.034 0.000 0.763 441 E HN 0.519 nan 8.360 nan 0.000 0.491 442 D N 0.040 120.460 120.400 0.032 0.000 2.363 442 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 442 D C 1.346 177.671 176.300 0.042 0.000 0.994 442 D CA 0.458 54.474 54.000 0.027 0.000 0.890 442 D CB 0.066 40.874 40.800 0.013 0.000 0.906 442 D HN 0.246 nan 8.370 nan 0.000 0.530 443 c N 0.880 119.512 118.600 0.054 0.000 2.514 443 c HA 0.176 4.746 4.570 -0.000 0.000 0.271 443 c C 1.649 175.807 174.090 0.113 0.000 1.399 443 c CA -0.448 55.924 56.329 0.071 0.000 1.765 443 c CB -0.897 41.661 42.510 0.080 0.000 1.893 443 c HN 0.191 nan 8.230 nan 0.000 0.531 444 G N -0.741 108.124 108.800 0.110 0.000 2.403 444 G HA2 0.378 4.338 3.960 -0.000 0.000 0.259 444 G HA3 0.378 4.338 3.960 -0.000 0.000 0.259 444 G C -0.987 174.019 174.900 0.178 0.000 1.244 444 G CA 0.068 45.254 45.100 0.143 0.000 0.849 444 G HN 0.416 nan 8.290 nan 0.000 0.532 445 Y N 2.734 123.096 120.300 0.103 0.000 2.323 445 Y HA 0.375 4.925 4.550 -0.000 0.000 0.331 445 Y C 0.322 176.283 175.900 0.103 0.000 1.092 445 Y CA -0.954 57.216 58.100 0.117 0.000 1.150 445 Y CB 0.906 39.479 38.460 0.188 0.000 1.200 445 Y HN 0.485 nan 8.280 nan 0.000 0.472 446 N N 0.000 118.334 118.700 -0.611 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.786 53.050 -0.441 0.000 0.885 446 N CB 0.000 38.329 38.487 -0.263 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667