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 3l5f_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 0.000 174.961 174.900 0.102 0.000 0.946 58 G CA 0.000 45.101 45.100 0.001 0.000 0.502 59 S N -0.161 115.475 115.700 -0.106 0.000 2.575 59 S HA 0.752 5.222 4.470 -0.000 0.000 0.278 59 S C -1.390 173.065 174.600 -0.242 0.000 1.139 59 S CA -0.733 57.461 58.200 -0.010 0.000 0.954 59 S CB 1.521 64.695 63.200 -0.043 0.000 1.054 59 S HN 0.219 nan 8.310 nan 0.000 0.483 60 F N 2.268 122.259 119.950 0.068 0.000 2.531 60 F HA 0.368 4.895 4.527 -0.000 0.000 0.333 60 F C 1.119 176.954 175.800 0.057 0.000 1.292 60 F CA -1.091 56.951 58.000 0.070 0.000 1.184 60 F CB 0.744 39.803 39.000 0.098 0.000 1.426 60 F HN 0.481 nan 8.300 nan 0.000 0.559 61 V N 0.782 120.775 119.914 0.131 0.000 2.568 61 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 61 V C 2.414 178.575 176.094 0.112 0.000 1.072 61 V CA 2.164 64.522 62.300 0.096 0.000 1.084 61 V CB -0.353 31.498 31.823 0.046 0.000 0.676 61 V HN 0.613 nan 8.190 nan 0.000 0.469 62 E N -0.012 120.270 120.200 0.137 0.000 2.347 62 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 62 E C 1.744 178.450 176.600 0.176 0.000 1.008 62 E CA 1.195 57.684 56.400 0.149 0.000 0.852 62 E CB -0.248 29.535 29.700 0.138 0.000 0.783 62 E HN 0.613 nan 8.360 nan 0.000 0.505 63 M N 0.494 120.203 119.600 0.182 0.000 2.331 63 M HA 0.166 4.646 4.480 -0.000 0.000 0.266 63 M C 0.258 176.620 176.300 0.103 0.000 1.055 63 M CA -0.144 55.248 55.300 0.154 0.000 1.048 63 M CB 1.376 34.069 32.600 0.154 0.000 1.460 63 M HN -0.218 nan 8.290 nan 0.000 0.519 64 V N 2.919 122.893 119.914 0.100 0.000 2.673 64 V HA -0.068 4.051 4.120 -0.000 0.000 0.303 64 V C 0.204 176.305 176.094 0.011 0.000 1.046 64 V CA 0.629 62.962 62.300 0.055 0.000 1.126 64 V CB 0.234 32.089 31.823 0.053 0.000 0.934 64 V HN 0.548 nan 8.190 nan 0.000 0.487 65 D N 2.636 123.030 120.400 -0.010 0.000 2.981 65 D HA -0.167 4.472 4.640 -0.000 0.000 0.223 65 D C 0.859 177.117 176.300 -0.070 0.000 1.151 65 D CA 1.218 55.195 54.000 -0.038 0.000 0.827 65 D CB -1.192 39.583 40.800 -0.042 0.000 1.101 65 D HN 0.924 nan 8.370 nan 0.000 0.426 66 N N 0.145 118.816 118.700 -0.047 0.000 2.398 66 N HA -0.010 4.730 4.740 -0.000 0.000 0.188 66 N C 0.401 175.878 175.510 -0.055 0.000 1.122 66 N CA 0.189 53.203 53.050 -0.059 0.000 0.866 66 N CB 0.170 38.678 38.487 0.035 0.000 0.970 66 N HN 0.351 nan 8.380 nan 0.000 0.462 67 L N 0.067 121.249 121.223 -0.068 0.000 2.334 67 L HA 0.558 4.897 4.340 -0.000 0.000 0.272 67 L C 0.302 177.071 176.870 -0.168 0.000 1.020 67 L CA -0.886 53.891 54.840 -0.105 0.000 0.812 67 L CB 1.623 43.657 42.059 -0.040 0.000 1.264 67 L HN -0.068 nan 8.230 nan 0.000 0.439 68 R N 0.261 120.513 120.500 -0.414 0.000 2.836 68 R HA 0.838 5.178 4.340 -0.000 0.000 0.269 68 R C -0.491 175.424 176.300 -0.642 0.000 1.010 68 R CA -0.529 55.262 56.100 -0.514 0.000 0.930 68 R CB 2.311 32.293 30.300 -0.531 0.000 1.218 68 R HN 0.864 nan 8.270 nan 0.000 0.473 69 G N 0.910 109.491 108.800 -0.366 0.000 2.331 69 G HA2 0.006 3.965 3.960 -0.000 0.000 0.479 69 G HA3 0.006 3.965 3.960 -0.000 0.000 0.479 69 G C -1.767 172.748 174.900 -0.642 0.000 1.262 69 G CA -0.522 44.358 45.100 -0.367 0.000 1.029 69 G HN 0.697 nan 8.290 nan 0.000 0.487 70 K N -2.318 117.589 120.400 -0.821 0.000 2.579 70 K HA 0.709 5.029 4.320 -0.000 0.000 0.284 70 K C 1.261 177.565 176.600 -0.494 0.000 0.990 70 K CA 0.094 55.991 56.287 -0.650 0.000 0.880 70 K CB 1.257 33.615 32.500 -0.237 0.000 1.488 70 K HN 1.302 nan 8.250 nan 0.000 0.425 71 S N 0.032 115.673 115.700 -0.098 0.000 2.383 71 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 71 S C 1.877 176.501 174.600 0.040 0.000 1.030 71 S CA 1.424 59.678 58.200 0.090 0.000 1.002 71 S CB -0.945 62.346 63.200 0.152 0.000 0.829 71 S HN 0.809 nan 8.310 nan 0.000 0.467 72 G N 0.721 109.527 108.800 0.009 0.000 2.421 72 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 72 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 72 G C 1.481 176.403 174.900 0.037 0.000 1.143 72 G CA 0.559 45.674 45.100 0.024 0.000 0.784 72 G HN 0.645 nan 8.290 nan 0.000 0.541 73 Q N -0.738 119.079 119.800 0.028 0.000 2.281 73 Q HA 0.392 4.732 4.340 -0.000 0.000 0.215 73 Q C 0.763 176.924 176.000 0.268 0.000 0.867 73 Q CA 0.211 56.081 55.803 0.111 0.000 0.940 73 Q CB 1.357 30.127 28.738 0.053 0.000 1.111 73 Q HN 0.466 nan 8.270 nan 0.000 0.513 74 G N 0.608 109.461 108.800 0.088 0.000 2.650 74 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 74 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 74 G C -1.408 173.449 174.900 -0.072 0.000 1.205 74 G CA -1.012 44.121 45.100 0.055 0.000 0.781 74 G HN 0.119 nan 8.290 nan 0.000 0.648 75 Y N 0.415 120.722 120.300 0.012 0.000 2.330 75 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 75 Y C 0.766 176.632 175.900 -0.058 0.000 1.036 75 Y CA -0.095 57.973 58.100 -0.054 0.000 1.125 75 Y CB 1.540 39.945 38.460 -0.092 0.000 1.194 75 Y HN 0.788 nan 8.280 nan 0.000 0.469 76 Y N 0.260 120.592 120.300 0.053 0.000 2.576 76 Y HA 0.830 5.380 4.550 -0.000 0.000 0.346 76 Y C -1.718 174.191 175.900 0.015 0.000 1.018 76 Y CA -1.738 56.348 58.100 -0.023 0.000 1.050 76 Y CB 1.016 39.486 38.460 0.016 0.000 1.280 76 Y HN 0.409 nan 8.280 nan 0.000 0.474 77 V N 1.683 121.695 119.914 0.164 0.000 2.823 77 V HA 0.397 4.517 4.120 -0.000 0.000 0.312 77 V C -0.732 175.458 176.094 0.160 0.000 1.072 77 V CA -0.839 61.519 62.300 0.097 0.000 0.937 77 V CB 1.791 33.610 31.823 -0.006 0.000 1.013 77 V HN 0.991 nan 8.190 nan 0.000 0.430 78 E N 5.217 125.519 120.200 0.170 0.000 2.338 78 E HA 0.473 4.823 4.350 -0.000 0.000 0.272 78 E C -0.827 175.808 176.600 0.059 0.000 1.029 78 E CA -0.191 56.300 56.400 0.152 0.000 0.872 78 E CB 0.866 30.685 29.700 0.198 0.000 1.015 78 E HN 0.682 nan 8.360 nan 0.000 0.417 79 M N 1.896 121.513 119.600 0.029 0.000 2.631 79 M HA 0.335 4.815 4.480 -0.000 0.000 0.288 79 M C -0.781 175.522 176.300 0.004 0.000 1.260 79 M CA -0.945 54.341 55.300 -0.025 0.000 0.842 79 M CB 2.520 35.063 32.600 -0.095 0.000 1.743 79 M HN 0.564 nan 8.290 nan 0.000 0.461 80 T N -0.392 114.161 114.554 -0.002 0.000 2.876 80 T HA 0.826 5.176 4.350 -0.000 0.000 0.289 80 T C -0.739 173.975 174.700 0.022 0.000 1.014 80 T CA -0.809 61.299 62.100 0.013 0.000 0.986 80 T CB 1.601 70.476 68.868 0.012 0.000 1.021 80 T HN 0.707 nan 8.240 nan 0.000 0.458 81 V N -1.068 118.850 119.914 0.007 0.000 2.789 81 V HA 0.994 5.114 4.120 -0.000 0.000 0.311 81 V C 0.408 176.534 176.094 0.052 0.000 1.073 81 V CA 0.127 62.415 62.300 -0.021 0.000 0.921 81 V CB 0.668 32.331 31.823 -0.266 0.000 1.009 81 V HN 2.051 nan 8.190 nan 0.000 0.426 82 G N 2.974 111.840 108.800 0.110 0.000 2.756 82 G HA2 0.148 4.108 3.960 -0.000 0.000 0.678 82 G HA3 0.148 4.108 3.960 -0.000 0.000 0.678 82 G C -0.416 174.554 174.900 0.116 0.000 1.349 82 G CA -0.294 44.912 45.100 0.177 0.000 0.847 82 G HN 1.815 nan 8.290 nan 0.000 0.548 83 S N 2.425 118.193 115.700 0.112 0.000 2.707 83 S HA 0.695 5.165 4.470 -0.000 0.000 0.303 83 S C -2.082 172.556 174.600 0.063 0.000 1.132 83 S CA -0.461 57.784 58.200 0.076 0.000 1.046 83 S CB 2.767 66.010 63.200 0.070 0.000 1.004 83 S HN 0.833 nan 8.310 nan 0.000 0.483 84 P HA 0.271 nan 4.420 nan 0.000 0.272 84 P C -2.902 174.425 177.300 0.046 0.000 1.230 84 P CA -1.563 61.561 63.100 0.039 0.000 0.788 84 P CB -0.581 31.135 31.700 0.026 0.000 0.949 85 P HA 0.034 nan 4.420 nan 0.000 0.261 85 P C -0.469 176.852 177.300 0.034 0.000 1.183 85 P CA 0.912 64.035 63.100 0.038 0.000 0.761 85 P CB 0.030 31.745 31.700 0.025 0.000 0.785 86 Q N 1.910 121.736 119.800 0.043 0.000 2.347 86 Q HA 0.280 4.620 4.340 -0.000 0.000 0.262 86 Q C -0.256 175.756 176.000 0.020 0.000 0.980 86 Q CA -0.448 55.375 55.803 0.034 0.000 0.867 86 Q CB 1.055 29.837 28.738 0.072 0.000 1.242 86 Q HN 0.340 nan 8.270 nan 0.000 0.453 87 T N 3.908 118.470 114.554 0.013 0.000 2.832 87 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 87 T C -0.192 174.514 174.700 0.009 0.000 0.968 87 T CA -0.087 62.023 62.100 0.018 0.000 1.107 87 T CB 0.248 69.133 68.868 0.028 0.000 0.916 87 T HN 0.334 nan 8.240 nan 0.000 0.517 88 L N 3.392 124.627 121.223 0.020 0.000 2.434 88 L HA 0.456 4.796 4.340 -0.000 0.000 0.260 88 L C -0.157 176.742 176.870 0.049 0.000 0.983 88 L CA -1.028 53.822 54.840 0.016 0.000 0.820 88 L CB 2.274 44.344 42.059 0.018 0.000 1.361 88 L HN 0.566 nan 8.230 nan 0.000 0.410 89 N N 2.742 121.463 118.700 0.034 0.000 2.434 89 N HA 0.527 5.267 4.740 -0.000 0.000 0.272 89 N C -1.145 174.422 175.510 0.095 0.000 1.040 89 N CA -0.537 52.551 53.050 0.063 0.000 0.956 89 N CB 1.358 39.753 38.487 -0.154 0.000 1.108 89 N HN 0.250 nan 8.380 nan 0.000 0.481 90 I N 2.958 123.599 120.570 0.119 0.000 2.418 90 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 90 I C -0.217 175.844 176.117 -0.093 0.000 1.008 90 I CA -0.859 60.460 61.300 0.031 0.000 1.104 90 I CB 1.378 39.389 38.000 0.019 0.000 1.264 90 I HN 0.433 nan 8.210 nan 0.000 0.438 91 L N 7.805 128.783 121.223 -0.408 0.000 2.559 91 L HA 0.070 4.410 4.340 -0.000 0.000 0.274 91 L C -0.098 176.548 176.870 -0.373 0.000 1.205 91 L CA 0.537 54.994 54.840 -0.639 0.000 0.907 91 L CB 0.511 41.762 42.059 -1.346 0.000 1.153 91 L HN 0.333 nan 8.230 nan 0.000 0.490 92 V N 5.408 125.174 119.914 -0.247 0.000 2.405 92 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 92 V C -0.157 175.799 176.094 -0.230 0.000 1.048 92 V CA -0.209 61.952 62.300 -0.232 0.000 0.966 92 V CB 0.808 32.527 31.823 -0.173 0.000 1.015 92 V HN 0.787 nan 8.190 nan 0.000 0.477 93 D N 3.409 123.663 120.400 -0.244 0.000 2.440 93 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 93 D C 1.068 177.284 176.300 -0.139 0.000 1.180 93 D CA -0.236 53.653 54.000 -0.185 0.000 0.894 93 D CB 1.700 42.378 40.800 -0.203 0.000 1.111 93 D HN 0.583 nan 8.370 nan 0.000 0.544 94 T N -0.195 114.294 114.554 -0.108 0.000 3.148 94 T HA 0.158 4.508 4.350 -0.000 0.000 0.253 94 T C 1.437 176.235 174.700 0.163 0.000 1.134 94 T CA 0.242 62.331 62.100 -0.018 0.000 1.051 94 T CB 0.202 68.957 68.868 -0.187 0.000 0.959 94 T HN 0.287 nan 8.240 nan 0.000 0.525 95 G N 0.846 109.698 108.800 0.087 0.000 3.337 95 G HA2 0.464 4.424 3.960 -0.000 0.000 0.246 95 G HA3 0.464 4.424 3.960 -0.000 0.000 0.246 95 G C 0.226 175.181 174.900 0.092 0.000 1.131 95 G CA 0.071 45.258 45.100 0.145 0.000 0.773 95 G HN 0.758 nan 8.290 nan 0.000 0.544 96 S N -2.067 113.640 115.700 0.012 0.000 2.688 96 S HA 0.648 5.118 4.470 -0.000 0.000 0.275 96 S C -0.074 174.511 174.600 -0.024 0.000 1.175 96 S CA -0.313 57.880 58.200 -0.010 0.000 0.818 96 S CB 1.749 64.964 63.200 0.026 0.000 1.157 96 S HN -0.065 nan 8.310 nan 0.000 0.482 97 S N 0.148 115.856 115.700 0.014 0.000 2.900 97 S HA 0.387 4.857 4.470 -0.000 0.000 0.253 97 S C -0.624 174.036 174.600 0.100 0.000 1.029 97 S CA -0.431 57.787 58.200 0.030 0.000 1.096 97 S CB -0.324 62.881 63.200 0.009 0.000 1.067 97 S HN 0.677 nan 8.310 nan 0.000 0.610 98 N N 1.202 119.986 118.700 0.140 0.000 2.405 98 N HA 0.440 5.180 4.740 -0.000 0.000 0.299 98 N C -1.291 174.317 175.510 0.163 0.000 1.075 98 N CA -0.452 52.713 53.050 0.193 0.000 0.884 98 N CB 1.076 39.756 38.487 0.323 0.000 1.194 98 N HN 0.274 nan 8.380 nan 0.000 0.491 99 F N 1.921 121.866 119.950 -0.008 0.000 2.390 99 F HA 0.621 5.148 4.527 -0.000 0.000 0.361 99 F C -0.481 175.238 175.800 -0.135 0.000 1.124 99 F CA -0.751 57.196 58.000 -0.089 0.000 1.149 99 F CB 0.286 39.257 39.000 -0.048 0.000 1.160 99 F HN 0.448 nan 8.300 nan 0.000 0.501 100 A N 6.615 129.269 122.820 -0.275 0.000 2.359 100 A HA 0.687 5.006 4.320 -0.000 0.000 0.303 100 A C -1.390 175.962 177.584 -0.386 0.000 1.066 100 A CA -0.553 51.167 52.037 -0.529 0.000 0.730 100 A CB 1.497 19.824 19.000 -1.122 0.000 1.211 100 A HN 0.842 nan 8.150 nan 0.000 0.439 101 V N 0.133 119.854 119.914 -0.321 0.000 2.876 101 V HA 0.933 5.053 4.120 -0.000 0.000 0.312 101 V C 0.435 176.592 176.094 0.106 0.000 1.085 101 V CA -0.259 61.989 62.300 -0.086 0.000 0.945 101 V CB 1.270 32.948 31.823 -0.242 0.000 1.017 101 V HN 1.597 nan 8.190 nan 0.000 0.428 102 G N 1.803 110.773 108.800 0.284 0.000 2.305 102 G HA2 0.499 4.459 3.960 -0.000 0.000 0.243 102 G HA3 0.499 4.459 3.960 -0.000 0.000 0.243 102 G C 0.533 175.532 174.900 0.165 0.000 1.288 102 G CA 0.197 45.429 45.100 0.220 0.000 0.901 102 G HN 1.984 nan 8.290 nan 0.000 0.516 103 A N 1.305 124.176 122.820 0.085 0.000 2.624 103 A HA 0.781 5.101 4.320 -0.000 0.000 0.287 103 A C 0.661 178.156 177.584 -0.148 0.000 1.087 103 A CA 0.789 52.891 52.037 0.108 0.000 0.964 103 A CB 0.162 19.209 19.000 0.079 0.000 1.231 103 A HN 1.932 nan 8.150 nan 0.000 0.551 104 A N -0.150 122.334 122.820 -0.561 0.000 2.604 104 A HA 0.726 5.046 4.320 -0.000 0.000 0.295 104 A C -3.242 173.702 177.584 -1.066 0.000 1.067 104 A CA -1.378 50.144 52.037 -0.857 0.000 0.683 104 A CB 0.408 19.210 19.000 -0.329 0.000 1.281 104 A HN -0.002 nan 8.150 nan 0.000 0.407 105 P HA 0.098 nan 4.420 nan 0.000 0.263 105 P C -0.838 176.329 177.300 -0.222 0.000 1.168 105 P CA 1.075 63.921 63.100 -0.424 0.000 0.759 105 P CB 0.068 31.656 31.700 -0.187 0.000 0.782 106 H N 4.753 123.681 119.070 -0.236 0.000 3.029 106 H HA 0.163 4.719 4.556 -0.000 0.000 0.358 106 H C -2.111 173.128 175.328 -0.149 0.000 1.129 106 H CA -1.832 54.084 56.048 -0.221 0.000 1.230 106 H CB 2.225 31.797 29.762 -0.316 0.000 1.827 106 H HN 0.242 nan 8.280 nan 0.000 0.530 107 P HA -0.086 nan 4.420 nan 0.000 0.223 107 P C 0.866 178.364 177.300 0.330 0.000 1.144 107 P CA 1.080 64.153 63.100 -0.045 0.000 0.783 107 P CB -0.019 31.563 31.700 -0.196 0.000 0.771 108 F N -0.866 119.294 119.950 0.350 0.000 2.727 108 F HA 0.238 4.764 4.527 -0.001 0.000 0.302 108 F C 1.194 176.970 175.800 -0.041 0.000 1.097 108 F CA -0.605 57.469 58.000 0.123 0.000 1.330 108 F CB 0.358 39.410 39.000 0.087 0.000 1.084 108 F HN -0.248 nan 8.300 nan 0.000 0.578 109 L N 1.296 122.593 121.223 0.124 0.000 2.322 109 L HA 0.249 4.589 4.340 -0.000 0.000 0.281 109 L C 1.025 177.931 176.870 0.061 0.000 1.014 109 L CA -0.641 54.164 54.840 -0.059 0.000 0.815 109 L CB 1.205 43.118 42.059 -0.242 0.000 1.247 109 L HN 0.163 nan 8.230 nan 0.000 0.421 110 H N 2.648 121.721 119.070 0.004 0.000 2.586 110 H HA 0.267 4.823 4.556 -0.000 0.000 0.273 110 H C -0.118 175.219 175.328 0.016 0.000 0.997 110 H CA -0.497 55.563 56.048 0.020 0.000 1.177 110 H CB 0.606 30.367 29.762 -0.001 0.000 1.471 110 H HN 0.675 nan 8.280 nan 0.000 0.538 111 R N -0.253 120.111 120.500 -0.226 0.000 2.690 111 R HA 0.443 4.783 4.340 -0.000 0.000 0.269 111 R C -2.036 174.229 176.300 -0.058 0.000 1.037 111 R CA -0.981 55.003 56.100 -0.194 0.000 0.877 111 R CB 1.419 31.568 30.300 -0.253 0.000 1.255 111 R HN 0.108 nan 8.270 nan 0.000 0.467 112 Y N -1.617 118.625 120.300 -0.096 0.000 2.689 112 Y HA 0.476 5.026 4.550 -0.000 0.000 0.333 112 Y C -1.774 174.148 175.900 0.037 0.000 1.208 112 Y CA -1.699 56.368 58.100 -0.055 0.000 1.055 112 Y CB 0.636 39.048 38.460 -0.080 0.000 1.304 112 Y HN 0.598 nan 8.280 nan 0.000 0.455 113 Y N 2.951 123.317 120.300 0.110 0.000 2.496 113 Y HA 0.338 4.888 4.550 -0.000 0.000 0.334 113 Y C -0.532 175.393 175.900 0.042 0.000 1.080 113 Y CA -0.679 57.427 58.100 0.011 0.000 1.355 113 Y CB 0.767 39.215 38.460 -0.020 0.000 1.193 113 Y HN 0.666 nan 8.280 nan 0.000 0.523 114 Q N 7.350 127.055 119.800 -0.158 0.000 2.466 114 Q HA 0.276 4.616 4.340 -0.000 0.000 0.242 114 Q C 0.967 176.657 176.000 -0.516 0.000 1.046 114 Q CA -0.459 55.172 55.803 -0.286 0.000 0.841 114 Q CB 1.032 29.645 28.738 -0.207 0.000 1.193 114 Q HN 0.808 nan 8.270 nan 0.000 0.508 115 R N 1.193 121.185 120.500 -0.847 0.000 2.105 115 R HA -0.202 4.137 4.340 -0.000 0.000 0.239 115 R C 2.029 178.003 176.300 -0.544 0.000 1.135 115 R CA 1.523 57.018 56.100 -1.008 0.000 0.967 115 R CB 0.081 29.565 30.300 -1.360 0.000 0.861 115 R HN 0.586 nan 8.270 nan 0.000 0.442 116 Q N 0.998 120.591 119.800 -0.345 0.000 2.436 116 Q HA -0.104 4.235 4.340 -0.000 0.000 0.209 116 Q C 1.433 177.376 176.000 -0.095 0.000 0.965 116 Q CA 1.348 57.052 55.803 -0.165 0.000 0.910 116 Q CB -0.073 28.598 28.738 -0.111 0.000 0.980 116 Q HN 0.435 nan 8.270 nan 0.000 0.491 117 L N 0.535 121.692 121.223 -0.111 0.000 2.607 117 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 117 L C 0.742 177.610 176.870 -0.004 0.000 1.123 117 L CA -0.187 54.622 54.840 -0.050 0.000 0.890 117 L CB 0.437 42.461 42.059 -0.058 0.000 1.103 117 L HN -0.020 nan 8.230 nan 0.000 0.468 118 S N -0.382 115.324 115.700 0.010 0.000 2.438 118 S HA 0.175 4.645 4.470 -0.000 0.000 0.316 118 S C 1.235 175.910 174.600 0.125 0.000 1.084 118 S CA -0.451 57.807 58.200 0.097 0.000 1.107 118 S CB 1.223 64.537 63.200 0.189 0.000 0.981 118 S HN 0.315 nan 8.310 nan 0.000 0.466 119 S N 3.029 118.788 115.700 0.099 0.000 2.481 119 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 119 S C 1.441 176.103 174.600 0.103 0.000 0.996 119 S CA 1.161 59.414 58.200 0.089 0.000 0.942 119 S CB -0.701 62.535 63.200 0.060 0.000 0.768 119 S HN 0.849 nan 8.310 nan 0.000 0.520 120 T N -2.444 112.187 114.554 0.128 0.000 3.086 120 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 120 T C 0.244 175.036 174.700 0.154 0.000 1.074 120 T CA -0.640 61.530 62.100 0.117 0.000 0.988 120 T CB -0.719 68.209 68.868 0.100 0.000 0.988 120 T HN 0.399 nan 8.240 nan 0.000 0.530 121 Y N 3.371 123.723 120.300 0.086 0.000 2.620 121 Y HA 0.334 4.883 4.550 -0.000 0.000 0.330 121 Y C 0.123 176.065 175.900 0.069 0.000 1.186 121 Y CA -0.927 57.232 58.100 0.099 0.000 1.467 121 Y CB 0.318 38.817 38.460 0.066 0.000 1.262 121 Y HN 0.091 nan 8.280 nan 0.000 0.550 122 R N 4.887 124.991 120.500 -0.660 0.000 2.476 122 R HA 0.171 4.511 4.340 -0.000 0.000 0.305 122 R C -1.542 174.271 176.300 -0.811 0.000 0.965 122 R CA -1.028 54.714 56.100 -0.598 0.000 0.867 122 R CB 1.189 31.353 30.300 -0.226 0.000 1.176 122 R HN 0.632 nan 8.270 nan 0.000 0.447 123 D N 3.452 123.422 120.400 -0.718 0.000 2.317 123 D HA 0.082 4.721 4.640 -0.000 0.000 0.252 123 D C 0.709 176.938 176.300 -0.118 0.000 1.174 123 D CA -0.199 53.598 54.000 -0.337 0.000 0.866 123 D CB 1.138 41.880 40.800 -0.097 0.000 1.127 123 D HN 0.482 nan 8.370 nan 0.000 0.467 124 L N 3.578 124.783 121.223 -0.031 0.000 2.554 124 L HA 0.163 4.503 4.340 -0.000 0.000 0.226 124 L C 0.986 177.870 176.870 0.023 0.000 1.137 124 L CA -0.073 54.769 54.840 0.004 0.000 0.863 124 L CB -0.236 41.842 42.059 0.032 0.000 0.985 124 L HN 0.504 nan 8.230 nan 0.000 0.451 125 R N 0.551 121.073 120.500 0.036 0.000 3.422 125 R HA -0.195 4.145 4.340 -0.000 0.000 0.267 125 R C -0.022 176.303 176.300 0.041 0.000 1.074 125 R CA 0.667 56.791 56.100 0.040 0.000 0.718 125 R CB -1.683 28.632 30.300 0.024 0.000 1.157 125 R HN 0.296 nan 8.270 nan 0.000 0.440 126 K N -0.139 120.294 120.400 0.055 0.000 2.523 126 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 126 K C -0.208 176.432 176.600 0.067 0.000 0.932 126 K CA -0.160 56.158 56.287 0.052 0.000 0.812 126 K CB 1.978 34.507 32.500 0.049 0.000 1.326 126 K HN 0.133 nan 8.250 nan 0.000 0.433 127 G N 0.891 109.724 108.800 0.055 0.000 2.511 127 G HA2 0.617 4.577 3.960 -0.000 0.000 0.316 127 G HA3 0.617 4.577 3.960 -0.000 0.000 0.316 127 G C -1.394 173.540 174.900 0.058 0.000 1.210 127 G CA -0.587 44.550 45.100 0.061 0.000 0.969 127 G HN 0.407 nan 8.290 nan 0.000 0.492 128 V N 0.101 120.048 119.914 0.054 0.000 2.711 128 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 128 V C -2.133 173.908 176.094 -0.088 0.000 1.097 128 V CA -0.929 61.365 62.300 -0.011 0.000 0.906 128 V CB 1.660 33.491 31.823 0.013 0.000 1.015 128 V HN 0.799 nan 8.190 nan 0.000 0.427 129 Y N 6.246 126.380 120.300 -0.275 0.000 2.328 129 Y HA 0.758 5.308 4.550 -0.000 0.000 0.333 129 Y C -0.918 174.720 175.900 -0.438 0.000 0.958 129 Y CA -1.081 56.822 58.100 -0.327 0.000 1.167 129 Y CB 2.011 40.364 38.460 -0.179 0.000 1.151 129 Y HN 0.421 nan 8.280 nan 0.000 0.470 130 V N 9.655 128.970 119.914 -0.998 0.000 2.289 130 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 130 V C -2.436 173.225 176.094 -0.722 0.000 1.026 130 V CA -1.572 60.152 62.300 -0.960 0.000 0.807 130 V CB 1.116 32.169 31.823 -1.283 0.000 1.044 130 V HN 0.667 nan 8.190 nan 0.000 0.443 131 P HA 0.416 nan 4.420 nan 0.000 0.286 131 P C -1.466 175.723 177.300 -0.186 0.000 1.269 131 P CA -0.077 62.718 63.100 -0.509 0.000 0.787 131 P CB 1.372 32.741 31.700 -0.552 0.000 0.920 132 Y N -0.628 119.619 120.300 -0.088 0.000 2.790 132 Y HA 0.490 5.040 4.550 -0.000 0.000 0.323 132 Y C 1.641 177.551 175.900 0.016 0.000 1.230 132 Y CA -0.890 57.204 58.100 -0.009 0.000 1.121 132 Y CB -0.722 37.777 38.460 0.064 0.000 1.328 132 Y HN 0.189 nan 8.280 nan 0.000 0.514 133 T N 0.200 114.901 114.554 0.245 0.000 2.152 133 T HA -0.296 4.054 4.350 -0.000 0.000 0.194 133 T C 0.593 175.307 174.700 0.024 0.000 1.715 133 T CA 2.460 64.636 62.100 0.127 0.000 1.135 133 T CB -0.568 68.400 68.868 0.167 0.000 0.856 133 T HN 0.705 nan 8.240 nan 0.000 0.393 134 Q N 1.415 121.260 119.800 0.075 0.000 2.465 134 Q HA 0.517 4.857 4.340 -0.000 0.000 0.361 134 Q C 0.212 176.156 176.000 -0.093 0.000 0.957 134 Q CA -0.497 55.306 55.803 0.001 0.000 1.065 134 Q CB 0.833 29.608 28.738 0.060 0.000 1.274 134 Q HN 0.627 nan 8.270 nan 0.000 0.421 135 G N 0.410 108.895 108.800 -0.525 0.000 2.430 135 G HA2 0.480 4.439 3.960 -0.000 0.000 0.300 135 G HA3 0.480 4.439 3.960 -0.000 0.000 0.300 135 G C -1.697 172.490 174.900 -1.189 0.000 1.330 135 G CA -0.739 43.909 45.100 -0.754 0.000 0.813 135 G HN 0.067 nan 8.290 nan 0.000 0.487 136 K N -0.108 119.963 120.400 -0.549 0.000 2.562 136 K HA 0.469 4.789 4.320 -0.000 0.000 0.267 136 K C -1.507 175.223 176.600 0.218 0.000 0.938 136 K CA -0.864 55.302 56.287 -0.203 0.000 0.840 136 K CB 2.827 35.295 32.500 -0.053 0.000 1.390 136 K HN 0.782 nan 8.250 nan 0.000 0.428 137 W N 1.605 122.943 121.300 0.064 0.000 3.022 137 W HA 0.666 5.325 4.660 -0.000 0.000 0.335 137 W C -1.439 175.063 176.519 -0.028 0.000 1.133 137 W CA -0.552 56.705 57.345 -0.146 0.000 1.219 137 W CB 1.434 30.524 29.460 -0.617 0.000 1.409 137 W HN 0.706 nan 8.180 nan 0.000 0.507 138 E N 1.464 121.825 120.200 0.269 0.000 2.314 138 E HA 0.660 5.010 4.350 -0.000 0.000 0.272 138 E C -0.807 175.961 176.600 0.280 0.000 0.884 138 E CA -0.534 55.972 56.400 0.178 0.000 0.753 138 E CB 2.495 32.294 29.700 0.164 0.000 1.213 138 E HN 0.823 nan 8.360 nan 0.000 0.432 139 G N 2.126 111.080 108.800 0.258 0.000 2.682 139 G HA2 0.372 4.332 3.960 -0.000 0.000 0.303 139 G HA3 0.372 4.332 3.960 -0.000 0.000 0.303 139 G C -1.426 173.582 174.900 0.181 0.000 1.341 139 G CA -0.690 44.560 45.100 0.250 0.000 0.784 139 G HN 0.471 nan 8.290 nan 0.000 0.497 140 E N 0.091 120.392 120.200 0.168 0.000 2.176 140 E HA 0.445 4.794 4.350 -0.000 0.000 0.267 140 E C -0.569 176.138 176.600 0.178 0.000 0.893 140 E CA -0.504 55.983 56.400 0.145 0.000 0.761 140 E CB 2.524 32.294 29.700 0.117 0.000 1.133 140 E HN 0.255 nan 8.360 nan 0.000 0.409 141 L N 2.254 123.574 121.223 0.162 0.000 2.371 141 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 141 L C 0.715 177.685 176.870 0.167 0.000 1.124 141 L CA -0.043 54.895 54.840 0.163 0.000 0.816 141 L CB 0.874 43.012 42.059 0.132 0.000 1.129 141 L HN 0.700 nan 8.230 nan 0.000 0.448 142 G N 0.597 109.505 108.800 0.179 0.000 2.554 142 G HA2 0.610 4.570 3.960 -0.000 0.000 0.306 142 G HA3 0.610 4.570 3.960 -0.000 0.000 0.306 142 G C -1.247 173.732 174.900 0.131 0.000 1.320 142 G CA -0.069 45.114 45.100 0.137 0.000 0.800 142 G HN 0.584 nan 8.290 nan 0.000 0.481 143 T N -2.179 112.421 114.554 0.078 0.000 2.901 143 T HA 0.780 5.130 4.350 -0.000 0.000 0.293 143 T C -1.464 173.326 174.700 0.151 0.000 1.084 143 T CA -0.583 61.584 62.100 0.111 0.000 1.008 143 T CB 2.952 71.856 68.868 0.060 0.000 1.170 143 T HN 0.745 nan 8.240 nan 0.000 0.509 144 D N -0.410 120.090 120.400 0.167 0.000 2.738 144 D HA 0.319 4.958 4.640 -0.000 0.000 0.308 144 D C -1.191 175.196 176.300 0.145 0.000 1.311 144 D CA -0.661 53.450 54.000 0.185 0.000 0.799 144 D CB 1.538 42.510 40.800 0.288 0.000 1.332 144 D HN 0.696 nan 8.370 nan 0.000 0.441 145 L N 1.015 122.315 121.223 0.129 0.000 2.305 145 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 145 L C -0.181 176.757 176.870 0.113 0.000 1.085 145 L CA -0.663 54.240 54.840 0.105 0.000 0.813 145 L CB 1.269 43.376 42.059 0.080 0.000 1.157 145 L HN 0.091 nan 8.230 nan 0.000 0.436 146 V N 2.113 122.104 119.914 0.129 0.000 2.656 146 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 146 V C -0.258 175.900 176.094 0.107 0.000 1.051 146 V CA -0.413 61.968 62.300 0.136 0.000 0.893 146 V CB 2.112 34.072 31.823 0.229 0.000 0.999 146 V HN 0.852 nan 8.190 nan 0.000 0.426 147 S N 3.620 119.350 115.700 0.051 0.000 2.627 147 S HA 0.745 5.215 4.470 -0.000 0.000 0.283 147 S C -0.864 173.729 174.600 -0.012 0.000 1.127 147 S CA -0.600 57.620 58.200 0.033 0.000 0.863 147 S CB 2.053 65.264 63.200 0.018 0.000 1.121 147 S HN 0.552 nan 8.310 nan 0.000 0.479 148 I N 2.368 122.933 120.570 -0.008 0.000 2.466 148 I HA 0.277 4.447 4.170 -0.000 0.000 0.279 148 I C -2.103 173.989 176.117 -0.041 0.000 1.033 148 I CA -2.156 59.126 61.300 -0.029 0.000 1.123 148 I CB 1.973 39.965 38.000 -0.013 0.000 1.237 148 I HN 0.380 nan 8.210 nan 0.000 0.460 149 P HA -0.192 nan 4.420 nan 0.000 0.216 149 P C 0.524 177.594 177.300 -0.383 0.000 1.154 149 P CA 1.574 64.519 63.100 -0.257 0.000 0.865 149 P CB 0.061 31.566 31.700 -0.326 0.000 0.789 150 H N -1.394 117.696 119.070 0.034 0.000 2.533 150 H HA 0.512 5.068 4.556 -0.000 0.000 0.281 150 H C 0.939 176.296 175.328 0.047 0.000 1.238 150 H CA 0.077 56.150 56.048 0.042 0.000 1.024 150 H CB -0.128 29.657 29.762 0.038 0.000 1.604 150 H HN 0.118 nan 8.280 nan 0.000 0.531 151 G N 0.561 109.414 108.800 0.088 0.000 3.058 151 G HA2 0.324 4.284 3.960 -0.000 0.000 0.282 151 G HA3 0.324 4.284 3.960 -0.000 0.000 0.282 151 G C -2.714 172.237 174.900 0.086 0.000 1.248 151 G CA -1.327 43.828 45.100 0.091 0.000 0.822 151 G HN -0.058 nan 8.290 nan 0.000 0.579 152 P HA 0.123 nan 4.420 nan 0.000 0.266 152 P C -0.460 176.871 177.300 0.051 0.000 1.195 152 P CA 0.051 63.198 63.100 0.078 0.000 0.768 152 P CB 0.517 32.250 31.700 0.055 0.000 0.838 153 N N 3.086 121.816 118.700 0.050 0.000 3.103 153 N HA 0.195 4.935 4.740 -0.000 0.000 0.305 153 N C -0.838 174.688 175.510 0.026 0.000 1.232 153 N CA -0.107 52.962 53.050 0.032 0.000 1.190 153 N CB -0.685 37.820 38.487 0.031 0.000 1.461 153 N HN 0.092 nan 8.380 nan 0.000 0.538 154 V N -1.682 118.244 119.914 0.020 0.000 3.159 154 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 154 V C -0.287 175.815 176.094 0.013 0.000 1.190 154 V CA -0.835 61.472 62.300 0.012 0.000 1.037 154 V CB 1.840 33.661 31.823 -0.005 0.000 1.060 154 V HN 0.110 nan 8.190 nan 0.000 0.437 155 T N 1.704 116.264 114.554 0.010 0.000 2.841 155 T HA 0.746 5.096 4.350 -0.000 0.000 0.285 155 T C -0.750 173.954 174.700 0.007 0.000 0.991 155 T CA -0.392 61.721 62.100 0.022 0.000 0.966 155 T CB 1.566 70.450 68.868 0.026 0.000 0.962 155 T HN 0.810 nan 8.240 nan 0.000 0.438 156 V N 2.874 122.799 119.914 0.018 0.000 2.769 156 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 156 V C 0.088 176.199 176.094 0.028 0.000 1.061 156 V CA -1.193 61.095 62.300 -0.020 0.000 0.931 156 V CB 2.169 33.916 31.823 -0.126 0.000 1.010 156 V HN 0.739 nan 8.190 nan 0.000 0.433 157 R N 2.397 122.902 120.500 0.008 0.000 2.202 157 R HA 0.713 5.053 4.340 -0.000 0.000 0.334 157 R C -0.467 175.864 176.300 0.051 0.000 1.036 157 R CA 0.025 56.151 56.100 0.044 0.000 0.878 157 R CB 0.804 31.122 30.300 0.031 0.000 1.067 157 R HN 0.925 nan 8.270 nan 0.000 0.457 158 A N 4.122 127.018 122.820 0.127 0.000 2.469 158 A HA 0.432 4.752 4.320 -0.000 0.000 0.299 158 A C -1.061 176.650 177.584 0.212 0.000 1.098 158 A CA -1.080 51.063 52.037 0.177 0.000 0.737 158 A CB 1.335 20.532 19.000 0.330 0.000 1.312 158 A HN 0.783 nan 8.150 nan 0.000 0.414 159 N N 0.379 119.205 118.700 0.211 0.000 2.518 159 N HA 0.396 5.136 4.740 -0.000 0.000 0.266 159 N C -0.897 174.757 175.510 0.240 0.000 1.196 159 N CA 0.633 53.800 53.050 0.196 0.000 0.947 159 N CB 0.671 39.258 38.487 0.168 0.000 1.098 159 N HN 0.516 nan 8.380 nan 0.000 0.450 160 I N 0.746 121.402 120.570 0.143 0.000 2.534 160 I HA 0.311 4.480 4.170 -0.000 0.000 0.288 160 I C -0.435 175.704 176.117 0.037 0.000 1.077 160 I CA -0.995 60.287 61.300 -0.030 0.000 1.051 160 I CB 1.981 39.886 38.000 -0.157 0.000 1.234 160 I HN 0.371 nan 8.210 nan 0.000 0.425 161 A N 4.946 127.747 122.820 -0.031 0.000 2.252 161 A HA 0.773 5.093 4.320 -0.000 0.000 0.309 161 A C 0.191 177.792 177.584 0.028 0.000 1.285 161 A CA -0.439 51.650 52.037 0.087 0.000 0.900 161 A CB 0.604 19.716 19.000 0.186 0.000 1.157 161 A HN 0.800 nan 8.150 nan 0.000 0.536 162 A N 4.118 127.019 122.820 0.136 0.000 2.343 162 A HA 0.530 4.849 4.320 -0.000 0.000 0.305 162 A C 0.140 177.794 177.584 0.118 0.000 1.308 162 A CA -0.322 51.801 52.037 0.143 0.000 0.949 162 A CB -0.485 18.600 19.000 0.141 0.000 1.148 162 A HN 0.772 nan 8.150 nan 0.000 0.545 163 I N 3.332 123.952 120.570 0.084 0.000 2.517 163 I HA 0.037 4.207 4.170 -0.000 0.000 0.285 163 I C 1.573 177.756 176.117 0.110 0.000 1.106 163 I CA 0.463 61.828 61.300 0.108 0.000 1.402 163 I CB 0.967 38.983 38.000 0.027 0.000 1.399 163 I HN 0.839 nan 8.210 nan 0.000 0.535 164 T N 1.140 115.760 114.554 0.110 0.000 2.969 164 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 164 T C 0.456 175.202 174.700 0.077 0.000 1.021 164 T CA -0.128 62.010 62.100 0.064 0.000 1.003 164 T CB 0.296 69.189 68.868 0.042 0.000 1.040 164 T HN 0.578 nan 8.240 nan 0.000 0.492 165 E N 1.169 121.435 120.200 0.110 0.000 2.308 165 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 165 E C -1.439 175.244 176.600 0.137 0.000 0.890 165 E CA -0.811 55.654 56.400 0.108 0.000 0.754 165 E CB 2.399 32.138 29.700 0.065 0.000 1.207 165 E HN 0.397 nan 8.360 nan 0.000 0.426 166 S N 1.423 117.219 115.700 0.160 0.000 2.550 166 S HA 0.560 5.030 4.470 -0.000 0.000 0.270 166 S C -1.580 173.128 174.600 0.179 0.000 1.145 166 S CA -1.008 57.286 58.200 0.157 0.000 0.852 166 S CB 2.268 65.517 63.200 0.081 0.000 1.119 166 S HN 0.440 nan 8.310 nan 0.000 0.465 167 D N 0.843 121.348 120.400 0.175 0.000 2.542 167 D HA 0.343 4.983 4.640 -0.000 0.000 0.252 167 D C -0.758 175.650 176.300 0.181 0.000 1.222 167 D CA -0.363 53.720 54.000 0.138 0.000 0.895 167 D CB 0.751 41.587 40.800 0.060 0.000 1.207 167 D HN 0.728 nan 8.370 nan 0.000 0.558 168 K N 2.459 122.988 120.400 0.214 0.000 3.077 168 K HA -0.247 4.073 4.320 -0.000 0.000 0.264 168 K C 0.008 176.822 176.600 0.357 0.000 1.008 168 K CA 0.479 56.913 56.287 0.245 0.000 0.740 168 K CB -1.354 31.248 32.500 0.170 0.000 1.273 168 K HN 0.449 nan 8.250 nan 0.000 0.477 169 F N 0.005 120.048 119.950 0.155 0.000 2.485 169 F HA 0.269 4.796 4.527 -0.000 0.000 0.274 169 F C 0.635 176.396 175.800 -0.064 0.000 0.963 169 F CA -0.015 58.019 58.000 0.056 0.000 1.169 169 F CB 0.356 39.253 39.000 -0.171 0.000 1.145 169 F HN -0.034 nan 8.300 nan 0.000 0.682 170 F N 2.392 122.498 119.950 0.260 0.000 2.518 170 F HA 0.264 4.791 4.527 -0.000 0.000 0.359 170 F C -0.004 175.801 175.800 0.008 0.000 1.118 170 F CA -0.059 57.885 58.000 -0.093 0.000 1.287 170 F CB 0.253 39.123 39.000 -0.216 0.000 1.132 170 F HN -0.213 nan 8.300 nan 0.000 0.587 171 I N 2.747 123.213 120.570 -0.174 0.000 2.378 171 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 171 I C -0.028 175.828 176.117 -0.435 0.000 0.992 171 I CA -0.641 60.526 61.300 -0.222 0.000 1.154 171 I CB 1.440 39.266 38.000 -0.291 0.000 1.315 171 I HN 0.610 nan 8.210 nan 0.000 0.448 172 N N 4.882 123.095 118.700 -0.812 0.000 2.440 172 N HA 0.060 4.800 4.740 -0.000 0.000 0.265 172 N C 1.003 176.218 175.510 -0.492 0.000 1.239 172 N CA 0.988 53.403 53.050 -1.059 0.000 0.909 172 N CB 0.473 38.085 38.487 -1.458 0.000 1.066 172 N HN 1.000 nan 8.380 nan 0.000 0.474 173 G N 1.882 110.472 108.800 -0.349 0.000 2.176 173 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.253 173 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.253 173 G C 0.880 175.659 174.900 -0.202 0.000 0.979 173 G CA 0.527 45.495 45.100 -0.219 0.000 0.641 173 G HN 0.754 nan 8.290 nan 0.000 0.530 174 S N -0.010 115.498 115.700 -0.321 0.000 2.453 174 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 174 S C 1.371 175.812 174.600 -0.265 0.000 1.005 174 S CA 1.341 59.343 58.200 -0.331 0.000 0.949 174 S CB -0.188 62.539 63.200 -0.789 0.000 0.774 174 S HN 1.689 nan 8.310 nan 0.000 0.510 175 N N 0.365 118.880 118.700 -0.308 0.000 2.878 175 N HA -0.124 4.616 4.740 -0.000 0.000 0.247 175 N C -0.362 174.881 175.510 -0.444 0.000 1.021 175 N CA 1.427 54.322 53.050 -0.259 0.000 0.873 175 N CB -1.895 36.517 38.487 -0.125 0.000 1.128 175 N HN 0.891 nan 8.380 nan 0.000 0.571 176 W N -0.535 120.508 121.300 -0.427 0.000 2.627 176 W HA 0.713 5.374 4.660 0.000 0.000 0.339 176 W C -0.002 176.435 176.519 -0.136 0.000 1.058 176 W CA -0.629 56.489 57.345 -0.378 0.000 1.223 176 W CB 0.696 29.955 29.460 -0.335 0.000 1.389 176 W HN -0.104 nan 8.180 nan 0.000 0.541 177 E N 1.666 122.042 120.200 0.293 0.000 2.562 177 E HA 0.359 4.709 4.350 -0.000 0.000 0.214 177 E C 0.537 177.433 176.600 0.493 0.000 0.979 177 E CA 0.032 56.573 56.400 0.236 0.000 1.002 177 E CB 1.318 31.023 29.700 0.009 0.000 1.048 177 E HN 0.673 nan 8.360 nan 0.000 0.488 178 G N 0.472 109.599 108.800 0.545 0.000 2.550 178 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 178 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 178 G C -1.511 173.427 174.900 0.062 0.000 1.402 178 G CA -0.793 44.519 45.100 0.353 0.000 0.784 178 G HN 0.117 nan 8.290 nan 0.000 0.482 179 I N -2.202 118.349 120.570 -0.033 0.000 2.730 179 I HA 0.850 5.020 4.170 -0.000 0.000 0.298 179 I C -1.575 174.515 176.117 -0.045 0.000 1.089 179 I CA -1.349 59.820 61.300 -0.218 0.000 1.041 179 I CB 2.411 40.213 38.000 -0.331 0.000 1.235 179 I HN 0.473 nan 8.210 nan 0.000 0.423 180 L N 4.803 125.936 121.223 -0.150 0.000 2.301 180 L HA 0.663 5.003 4.340 -0.000 0.000 0.278 180 L C 0.233 177.001 176.870 -0.169 0.000 1.022 180 L CA 0.070 54.804 54.840 -0.176 0.000 0.854 180 L CB 0.935 42.767 42.059 -0.379 0.000 1.226 180 L HN 0.829 nan 8.230 nan 0.000 0.429 181 G N 5.244 114.002 108.800 -0.070 0.000 2.372 181 G HA2 0.350 4.310 3.960 -0.000 0.000 0.286 181 G HA3 0.350 4.310 3.960 -0.000 0.000 0.286 181 G C 0.506 175.366 174.900 -0.066 0.000 1.153 181 G CA -0.359 44.708 45.100 -0.055 0.000 0.985 181 G HN 0.742 nan 8.290 nan 0.000 0.429 182 L N 1.938 123.084 121.223 -0.127 0.000 2.592 182 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 182 L C 1.945 178.790 176.870 -0.041 0.000 1.127 182 L CA -0.090 54.647 54.840 -0.172 0.000 0.884 182 L CB -0.107 41.654 42.059 -0.497 0.000 1.065 182 L HN 0.582 nan 8.230 nan 0.000 0.457 183 A N -0.858 121.922 122.820 -0.066 0.000 2.336 183 A HA 0.380 4.700 4.320 -0.000 0.000 0.278 183 A C -0.610 176.756 177.584 -0.363 0.000 1.371 183 A CA -0.196 51.642 52.037 -0.333 0.000 0.842 183 A CB -0.031 18.818 19.000 -0.251 0.000 1.363 183 A HN 0.087 nan 8.150 nan 0.000 0.517 184 Y N -1.570 118.613 120.300 -0.195 0.000 2.300 184 Y HA 0.397 4.947 4.550 -0.000 0.000 0.328 184 Y C 1.663 177.547 175.900 -0.027 0.000 1.270 184 Y CA 0.258 58.313 58.100 -0.074 0.000 1.352 184 Y CB 0.770 39.193 38.460 -0.063 0.000 1.286 184 Y HN 0.654 nan 8.280 nan 0.000 0.536 185 A N 0.797 123.734 122.820 0.195 0.000 2.032 185 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 185 A C 2.001 179.643 177.584 0.098 0.000 1.165 185 A CA 1.924 54.033 52.037 0.120 0.000 0.645 185 A CB -0.770 18.296 19.000 0.109 0.000 0.807 185 A HN 0.959 nan 8.150 nan 0.000 0.453 186 E N 0.159 120.428 120.200 0.116 0.000 2.209 186 E HA -0.182 4.167 4.350 -0.000 0.000 0.196 186 E C 1.486 178.140 176.600 0.090 0.000 0.993 186 E CA 1.498 57.958 56.400 0.100 0.000 0.819 186 E CB -0.237 29.537 29.700 0.122 0.000 0.745 186 E HN 0.853 nan 8.360 nan 0.000 0.477 187 I N -2.708 117.886 120.570 0.041 0.000 3.941 187 I HA 0.414 4.584 4.170 -0.000 0.000 0.335 187 I C 0.452 176.565 176.117 -0.006 0.000 1.402 187 I CA -0.630 60.649 61.300 -0.034 0.000 1.112 187 I CB 0.483 38.309 38.000 -0.290 0.000 1.043 187 I HN -0.107 nan 8.210 nan 0.000 0.395 188 A N 2.007 124.850 122.820 0.038 0.000 2.407 188 A HA 0.597 4.917 4.320 -0.000 0.000 0.248 188 A C 0.067 177.692 177.584 0.069 0.000 1.082 188 A CA -0.266 51.814 52.037 0.072 0.000 0.785 188 A CB 0.399 19.451 19.000 0.087 0.000 1.020 188 A HN 0.359 nan 8.150 nan 0.000 0.489 189 R N 2.191 122.745 120.500 0.091 0.000 2.589 189 R HA 0.381 4.721 4.340 -0.000 0.000 0.293 189 R C -2.139 174.203 176.300 0.070 0.000 0.963 189 R CA -2.317 53.810 56.100 0.046 0.000 0.905 189 R CB 1.142 31.423 30.300 -0.031 0.000 1.144 189 R HN 0.586 nan 8.270 nan 0.000 0.459 190 P HA -0.078 nan 4.420 nan 0.000 0.229 190 P C -0.691 176.625 177.300 0.025 0.000 1.160 190 P CA 0.918 64.027 63.100 0.015 0.000 0.777 190 P CB 0.534 32.245 31.700 0.019 0.000 0.814 191 D N -2.105 118.319 120.400 0.040 0.000 2.692 191 D HA 0.052 4.692 4.640 -0.000 0.000 0.290 191 D C -0.081 176.248 176.300 0.049 0.000 1.281 191 D CA -0.650 53.374 54.000 0.040 0.000 0.804 191 D CB -0.337 40.483 40.800 0.033 0.000 1.331 191 D HN -0.318 nan 8.370 nan 0.000 0.432 192 D N -0.710 119.718 120.400 0.047 0.000 2.392 192 D HA -0.115 4.524 4.640 -0.000 0.000 0.228 192 D C 1.204 177.535 176.300 0.051 0.000 1.003 192 D CA 0.952 54.984 54.000 0.052 0.000 0.917 192 D CB -0.432 40.397 40.800 0.048 0.000 0.890 192 D HN 0.302 nan 8.370 nan 0.000 0.532 193 S N -0.823 114.905 115.700 0.046 0.000 2.562 193 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 193 S C 0.745 175.376 174.600 0.052 0.000 0.975 193 S CA -0.613 57.613 58.200 0.043 0.000 0.918 193 S CB -0.370 62.851 63.200 0.035 0.000 0.772 193 S HN 0.225 nan 8.310 nan 0.000 0.531 194 L N 3.278 124.540 121.223 0.065 0.000 2.282 194 L HA 0.394 4.733 4.340 -0.000 0.000 0.287 194 L C 0.124 177.045 176.870 0.086 0.000 1.075 194 L CA -0.363 54.525 54.840 0.080 0.000 0.839 194 L CB 0.333 42.451 42.059 0.099 0.000 1.219 194 L HN 0.258 nan 8.230 nan 0.000 0.434 195 E N 6.379 126.623 120.200 0.074 0.000 2.480 195 E HA 0.067 4.417 4.350 -0.000 0.000 0.258 195 E C -2.148 174.506 176.600 0.090 0.000 0.984 195 E CA -1.329 55.112 56.400 0.068 0.000 0.930 195 E CB 0.583 30.307 29.700 0.041 0.000 0.936 195 E HN 0.447 nan 8.360 nan 0.000 0.466 196 P HA -0.042 nan 4.420 nan 0.000 0.272 196 P C -0.064 177.302 177.300 0.111 0.000 1.230 196 P CA -0.145 63.027 63.100 0.120 0.000 0.788 196 P CB 0.374 32.132 31.700 0.097 0.000 0.949 197 F N 2.212 122.172 119.950 0.016 0.000 2.091 197 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 197 F C 1.888 177.653 175.800 -0.058 0.000 1.103 197 F CA 1.612 59.578 58.000 -0.057 0.000 1.228 197 F CB -0.687 38.191 39.000 -0.204 0.000 0.984 197 F HN 0.249 nan 8.300 nan 0.000 0.477 198 F N 1.123 120.966 119.950 -0.179 0.000 2.293 198 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 198 F C 1.976 177.636 175.800 -0.233 0.000 1.086 198 F CA 1.676 59.518 58.000 -0.262 0.000 1.375 198 F CB -0.500 38.442 39.000 -0.096 0.000 1.045 198 F HN -0.036 nan 8.300 nan 0.000 0.516 199 D N -0.616 119.776 120.400 -0.014 0.000 2.117 199 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 199 D C 2.447 178.647 176.300 -0.167 0.000 0.987 199 D CA 1.567 55.551 54.000 -0.026 0.000 0.829 199 D CB -0.513 40.310 40.800 0.039 0.000 0.961 199 D HN 0.162 nan 8.370 nan 0.000 0.460 200 S N 0.354 115.907 115.700 -0.245 0.000 2.368 200 S HA -0.110 4.359 4.470 -0.000 0.000 0.225 200 S C 1.806 176.170 174.600 -0.393 0.000 1.030 200 S CA 0.324 58.361 58.200 -0.272 0.000 0.999 200 S CB -0.290 62.759 63.200 -0.252 0.000 0.844 200 S HN 0.165 nan 8.310 nan 0.000 0.459 201 L N 2.046 122.873 121.223 -0.659 0.000 1.989 201 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 201 L C 2.187 178.766 176.870 -0.484 0.000 1.071 201 L CA 1.768 56.193 54.840 -0.692 0.000 0.749 201 L CB -0.790 40.646 42.059 -1.039 0.000 0.890 201 L HN 0.150 nan 8.230 nan 0.000 0.431 202 V N -0.273 119.357 119.914 -0.475 0.000 2.427 202 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 202 V C 2.605 178.579 176.094 -0.200 0.000 1.051 202 V CA 1.953 64.079 62.300 -0.289 0.000 1.048 202 V CB -0.736 30.985 31.823 -0.170 0.000 0.666 202 V HN 0.530 nan 8.190 nan 0.000 0.456 203 K N -0.122 120.169 120.400 -0.183 0.000 2.155 203 K HA -0.148 4.171 4.320 -0.000 0.000 0.203 203 K C 2.035 178.539 176.600 -0.160 0.000 1.052 203 K CA 1.299 57.503 56.287 -0.138 0.000 0.948 203 K CB 0.018 32.458 32.500 -0.101 0.000 0.728 203 K HN 0.517 nan 8.250 nan 0.000 0.448 204 Q N 0.038 119.728 119.800 -0.184 0.000 2.408 204 Q HA 0.015 4.354 4.340 -0.000 0.000 0.205 204 Q C 0.355 176.247 176.000 -0.181 0.000 0.919 204 Q CA 0.711 56.416 55.803 -0.163 0.000 0.932 204 Q CB 1.039 29.692 28.738 -0.142 0.000 1.058 204 Q HN 0.369 nan 8.270 nan 0.000 0.517 205 T N -4.092 110.329 114.554 -0.221 0.000 2.669 205 T HA 0.287 4.636 4.350 -0.000 0.000 0.283 205 T C -0.142 174.379 174.700 -0.298 0.000 1.019 205 T CA -0.772 61.210 62.100 -0.197 0.000 1.039 205 T CB 0.807 69.609 68.868 -0.110 0.000 1.374 205 T HN 0.017 nan 8.240 nan 0.000 0.523 206 H N -0.932 118.116 119.070 -0.037 0.000 2.520 206 H HA 0.501 5.057 4.556 -0.000 0.000 0.284 206 H C 0.192 175.517 175.328 -0.006 0.000 1.037 206 H CA -0.256 55.782 56.048 -0.016 0.000 1.168 206 H CB -0.137 29.625 29.762 0.000 0.000 1.497 206 H HN 0.279 nan 8.280 nan 0.000 0.547 207 V N 2.940 122.870 119.914 0.027 0.000 2.540 207 V HA 0.024 4.144 4.120 -0.000 0.000 0.297 207 V C -1.743 174.374 176.094 0.038 0.000 1.024 207 V CA -1.387 60.927 62.300 0.024 0.000 1.105 207 V CB 0.614 32.394 31.823 -0.071 0.000 0.938 207 V HN 0.201 nan 8.190 nan 0.000 0.482 208 P HA -0.012 nan 4.420 nan 0.000 0.265 208 P C -0.032 177.381 177.300 0.188 0.000 1.187 208 P CA 0.066 63.245 63.100 0.131 0.000 0.766 208 P CB 0.255 32.043 31.700 0.147 0.000 0.820 209 N N 3.632 122.450 118.700 0.197 0.000 3.050 209 N HA 0.222 4.962 4.740 -0.000 0.000 0.289 209 N C -1.019 174.681 175.510 0.316 0.000 1.209 209 N CA 0.268 53.517 53.050 0.331 0.000 1.154 209 N CB -1.043 37.587 38.487 0.239 0.000 1.444 209 N HN 0.303 nan 8.380 nan 0.000 0.529 210 L N 1.878 123.327 121.223 0.377 0.000 2.672 210 L HA 0.556 4.896 4.340 -0.000 0.000 0.256 210 L C -1.879 175.104 176.870 0.190 0.000 0.946 210 L CA -0.905 54.015 54.840 0.132 0.000 0.889 210 L CB 0.982 43.072 42.059 0.052 0.000 1.441 210 L HN 0.177 nan 8.230 nan 0.000 0.418 211 F N 1.321 121.195 119.950 -0.127 0.000 2.626 211 F HA 0.903 5.430 4.527 -0.000 0.000 0.311 211 F C -1.001 174.725 175.800 -0.124 0.000 1.088 211 F CA -0.544 57.375 58.000 -0.136 0.000 0.949 211 F CB 1.759 40.608 39.000 -0.251 0.000 1.322 211 F HN 0.455 nan 8.300 nan 0.000 0.461 212 S N 2.039 117.746 115.700 0.011 0.000 2.548 212 S HA 0.860 5.330 4.470 -0.000 0.000 0.286 212 S C -1.555 173.088 174.600 0.071 0.000 1.098 212 S CA -0.820 57.292 58.200 -0.148 0.000 0.930 212 S CB 1.813 64.778 63.200 -0.391 0.000 1.070 212 S HN 0.862 nan 8.310 nan 0.000 0.480 213 L N 2.012 123.251 121.223 0.027 0.000 2.356 213 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 213 L C -0.366 176.606 176.870 0.171 0.000 0.996 213 L CA -0.447 54.463 54.840 0.116 0.000 0.822 213 L CB 2.027 44.149 42.059 0.104 0.000 1.256 213 L HN 0.792 nan 8.230 nan 0.000 0.413 214 Q N 4.674 124.578 119.800 0.173 0.000 2.413 214 Q HA 0.502 4.842 4.340 -0.000 0.000 0.258 214 Q C -1.625 174.322 176.000 -0.089 0.000 1.037 214 Q CA -0.539 55.338 55.803 0.123 0.000 0.764 214 Q CB 1.229 30.005 28.738 0.063 0.000 1.217 214 Q HN 0.621 nan 8.270 nan 0.000 0.490 215 L N 3.498 124.601 121.223 -0.200 0.000 2.264 215 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 215 L C -0.678 175.989 176.870 -0.338 0.000 1.044 215 L CA -0.882 53.625 54.840 -0.555 0.000 0.807 215 L CB 1.308 42.891 42.059 -0.794 0.000 1.192 215 L HN 0.681 nan 8.230 nan 0.000 0.425 216 c N 3.213 121.670 118.600 -0.239 0.000 2.239 216 c HA 0.495 5.065 4.570 -0.000 0.000 0.323 216 c C 1.077 175.211 174.090 0.073 0.000 1.205 216 c CA -0.956 55.346 56.329 -0.044 0.000 1.584 216 c CB 0.071 42.566 42.510 -0.025 0.000 2.201 216 c HN 0.922 nan 8.230 nan 0.000 0.475 217 G N 1.880 110.707 108.800 0.044 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 0.805 175.642 174.900 -0.105 0.000 1.244 217 G CA 0.218 45.338 45.100 0.032 0.000 0.849 217 G HN 0.968 nan 8.290 nan 0.000 0.532 218 A N 1.177 123.850 122.820 -0.245 0.000 2.067 218 A HA 0.402 4.721 4.320 -0.000 0.000 0.217 218 A C 2.189 179.392 177.584 -0.636 0.000 1.156 218 A CA 1.627 53.327 52.037 -0.561 0.000 0.683 218 A CB -0.455 17.972 19.000 -0.956 0.000 0.808 218 A HN 2.292 nan 8.150 nan 0.000 0.455 219 G N -2.347 106.253 108.800 -0.334 0.000 2.175 219 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 219 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 219 G C 0.125 175.113 174.900 0.147 0.000 0.982 219 G CA 0.499 45.569 45.100 -0.051 0.000 0.641 219 G HN 1.520 nan 8.290 nan 0.000 0.527 220 F N -2.436 117.561 119.950 0.078 0.000 2.713 220 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 220 F C -3.006 172.802 175.800 0.013 0.000 1.141 220 F CA -2.963 55.065 58.000 0.046 0.000 0.939 220 F CB 0.255 39.279 39.000 0.039 0.000 1.325 220 F HN -0.067 nan 8.300 nan 0.000 0.453 221 P HA 0.306 nan 4.420 nan 0.000 0.268 221 P C -1.076 176.310 177.300 0.142 0.000 1.204 221 P CA 0.176 63.328 63.100 0.086 0.000 0.768 221 P CB 0.629 32.369 31.700 0.066 0.000 0.842 222 L N 3.575 124.823 121.223 0.043 0.000 2.305 222 L HA 0.377 4.716 4.340 -0.000 0.000 0.284 222 L C 0.830 177.722 176.870 0.036 0.000 1.013 222 L CA -0.969 53.906 54.840 0.057 0.000 0.819 222 L CB 1.287 43.342 42.059 -0.006 0.000 1.227 222 L HN 0.412 nan 8.230 nan 0.000 0.417 223 N N 1.538 120.266 118.700 0.046 0.000 2.285 223 N HA -0.027 4.713 4.740 -0.000 0.000 0.262 223 N C 0.663 176.179 175.510 0.010 0.000 1.299 223 N CA -0.394 52.669 53.050 0.021 0.000 0.930 223 N CB 0.374 38.872 38.487 0.020 0.000 1.157 223 N HN 0.626 nan 8.380 nan 0.000 0.532 224 Q N -0.919 118.879 119.800 -0.003 0.000 2.152 224 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 224 Q C 1.301 177.301 176.000 -0.000 0.000 0.985 224 Q CA 2.284 58.081 55.803 -0.010 0.000 0.863 224 Q CB -0.165 28.559 28.738 -0.023 0.000 0.904 224 Q HN 0.820 nan 8.270 nan 0.000 0.422 225 S N -0.952 114.751 115.700 0.005 0.000 2.439 225 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 225 S C 1.517 176.131 174.600 0.022 0.000 1.029 225 S CA 0.555 58.761 58.200 0.010 0.000 0.946 225 S CB -0.075 63.129 63.200 0.006 0.000 0.797 225 S HN 0.405 nan 8.310 nan 0.000 0.504 226 E N 0.954 121.172 120.200 0.029 0.000 2.072 226 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 226 E C 2.036 178.657 176.600 0.036 0.000 0.985 226 E CA 1.118 57.543 56.400 0.042 0.000 0.801 226 E CB -0.310 29.431 29.700 0.067 0.000 0.750 226 E HN 0.381 nan 8.360 nan 0.000 0.452 227 V N 1.177 121.107 119.914 0.027 0.000 2.970 227 V HA -0.121 3.998 4.120 -0.000 0.000 0.260 227 V C 1.661 177.783 176.094 0.047 0.000 1.100 227 V CA 1.062 63.374 62.300 0.020 0.000 1.122 227 V CB -0.159 31.669 31.823 0.009 0.000 0.721 227 V HN 0.223 nan 8.190 nan 0.000 0.483 228 L N -0.254 121.002 121.223 0.054 0.000 2.307 228 L HA 0.224 4.564 4.340 -0.000 0.000 0.211 228 L C 2.349 179.255 176.870 0.060 0.000 1.099 228 L CA 1.059 55.947 54.840 0.080 0.000 0.816 228 L CB -0.426 41.671 42.059 0.063 0.000 0.952 228 L HN 0.360 nan 8.230 nan 0.000 0.455 229 A N -1.450 121.394 122.820 0.039 0.000 2.303 229 A HA 0.123 4.442 4.320 -0.000 0.000 0.217 229 A C 1.114 178.710 177.584 0.020 0.000 1.205 229 A CA 0.019 52.074 52.037 0.029 0.000 0.875 229 A CB 0.124 19.140 19.000 0.026 0.000 0.910 229 A HN 0.196 nan 8.150 nan 0.000 0.501 230 S N 0.060 115.770 115.700 0.018 0.000 2.554 230 S HA 0.465 4.935 4.470 -0.000 0.000 0.278 230 S C -0.176 174.417 174.600 -0.012 0.000 1.242 230 S CA -0.378 57.828 58.200 0.009 0.000 1.051 230 S CB 0.895 64.103 63.200 0.012 0.000 0.986 230 S HN 0.192 nan 8.310 nan 0.000 0.502 231 V N 5.040 124.946 119.914 -0.012 0.000 2.470 231 V HA 0.327 4.447 4.120 -0.000 0.000 0.276 231 V C 1.457 177.547 176.094 -0.007 0.000 1.040 231 V CA 0.448 62.734 62.300 -0.025 0.000 1.008 231 V CB 0.818 32.627 31.823 -0.024 0.000 0.990 231 V HN 1.100 nan 8.190 nan 0.000 0.477 232 G N 2.888 111.689 108.800 0.002 0.000 3.088 232 G HA2 0.565 4.524 3.960 -0.000 0.000 0.217 232 G HA3 0.565 4.524 3.960 -0.000 0.000 0.217 232 G C 0.534 175.493 174.900 0.098 0.000 1.159 232 G CA 0.551 45.723 45.100 0.120 0.000 0.760 232 G HN 1.268 nan 8.290 nan 0.000 0.550 233 G N -1.034 107.765 108.800 -0.001 0.000 2.340 233 G HA2 0.376 4.335 3.960 -0.000 0.000 0.282 233 G HA3 0.376 4.335 3.960 -0.000 0.000 0.282 233 G C -1.278 173.598 174.900 -0.039 0.000 1.312 233 G CA -0.170 44.899 45.100 -0.052 0.000 0.942 233 G HN 0.651 nan 8.290 nan 0.000 0.495 234 S N -0.365 115.318 115.700 -0.028 0.000 2.547 234 S HA 0.704 5.174 4.470 -0.000 0.000 0.281 234 S C -0.497 174.127 174.600 0.041 0.000 1.118 234 S CA -0.451 57.755 58.200 0.011 0.000 0.947 234 S CB 1.715 64.930 63.200 0.026 0.000 1.053 234 S HN 0.878 nan 8.310 nan 0.000 0.482 235 M N 4.625 124.249 119.600 0.039 0.000 2.043 235 M HA 0.492 4.972 4.480 -0.000 0.000 0.322 235 M C -1.786 174.556 176.300 0.069 0.000 0.962 235 M CA -0.672 54.660 55.300 0.053 0.000 0.927 235 M CB 0.248 32.844 32.600 -0.006 0.000 1.466 235 M HN 0.451 nan 8.290 nan 0.000 0.412 236 I N 6.815 127.435 120.570 0.084 0.000 2.297 236 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 236 I C -0.159 175.960 176.117 0.003 0.000 1.033 236 I CA -0.418 60.873 61.300 -0.014 0.000 1.253 236 I CB 0.608 38.548 38.000 -0.099 0.000 1.396 236 I HN 0.731 nan 8.210 nan 0.000 0.476 237 I N 5.432 126.019 120.570 0.029 0.000 2.312 237 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 237 I C 1.145 177.313 176.117 0.085 0.000 1.031 237 I CA 0.000 61.392 61.300 0.153 0.000 1.293 237 I CB 1.109 39.212 38.000 0.170 0.000 1.403 237 I HN 0.875 nan 8.210 nan 0.000 0.484 238 G N 4.024 112.924 108.800 0.167 0.000 2.141 238 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.242 238 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.242 238 G C 0.188 175.093 174.900 0.008 0.000 0.982 238 G CA -0.189 44.990 45.100 0.131 0.000 0.662 238 G HN 1.166 nan 8.290 nan 0.000 0.527 239 G N -1.303 107.378 108.800 -0.199 0.000 2.428 239 G HA2 0.610 4.570 3.960 -0.000 0.000 0.304 239 G HA3 0.610 4.570 3.960 -0.000 0.000 0.304 239 G C -1.522 173.227 174.900 -0.251 0.000 1.303 239 G CA -0.442 44.489 45.100 -0.281 0.000 0.825 239 G HN 0.781 nan 8.290 nan 0.000 0.484 240 I N 1.109 121.686 120.570 0.013 0.000 2.466 240 I HA 0.322 4.491 4.170 -0.000 0.000 0.289 240 I C -1.354 175.069 176.117 0.510 0.000 1.026 240 I CA -0.669 60.779 61.300 0.246 0.000 1.078 240 I CB 2.213 40.354 38.000 0.235 0.000 1.249 240 I HN 0.368 nan 8.210 nan 0.000 0.429 241 D N 5.577 126.268 120.400 0.485 0.000 2.329 241 D HA 0.203 4.843 4.640 -0.000 0.000 0.232 241 D C 0.881 177.397 176.300 0.360 0.000 1.088 241 D CA -0.225 54.060 54.000 0.475 0.000 0.835 241 D CB 0.908 41.905 40.800 0.329 0.000 1.078 241 D HN 0.577 nan 8.370 nan 0.000 0.495 242 H N 1.553 120.723 119.070 0.168 0.000 2.545 242 H HA -0.079 4.477 4.556 -0.000 0.000 0.282 242 H C 1.733 176.898 175.328 -0.272 0.000 1.020 242 H CA 0.812 56.822 56.048 -0.065 0.000 1.243 242 H CB 0.533 30.246 29.762 -0.082 0.000 1.377 242 H HN 0.356 nan 8.280 nan 0.000 0.581 243 S N 0.671 116.352 115.700 -0.032 0.000 2.522 243 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 243 S C 1.800 176.306 174.600 -0.155 0.000 0.986 243 S CA 0.120 58.262 58.200 -0.096 0.000 0.929 243 S CB -0.325 62.850 63.200 -0.041 0.000 0.769 243 S HN 0.310 nan 8.310 nan 0.000 0.529 244 L N 0.408 121.492 121.223 -0.231 0.000 2.558 244 L HA 0.291 4.631 4.340 -0.000 0.000 0.225 244 L C 0.441 177.190 176.870 -0.202 0.000 1.128 244 L CA -0.115 54.521 54.840 -0.340 0.000 0.868 244 L CB -0.431 41.171 42.059 -0.761 0.000 1.006 244 L HN 0.575 nan 8.230 nan 0.000 0.454 245 Y N -2.515 117.641 120.300 -0.240 0.000 2.655 245 Y HA 0.691 5.241 4.550 -0.000 0.000 0.336 245 Y C -0.381 175.505 175.900 -0.023 0.000 1.154 245 Y CA -1.628 56.424 58.100 -0.080 0.000 1.055 245 Y CB 0.901 39.377 38.460 0.027 0.000 1.295 245 Y HN -0.115 nan 8.280 nan 0.000 0.465 246 T N -1.036 113.597 114.554 0.132 0.000 2.907 246 T HA 0.779 5.129 4.350 -0.000 0.000 0.292 246 T C 0.326 175.131 174.700 0.176 0.000 1.043 246 T CA -0.241 61.880 62.100 0.036 0.000 1.003 246 T CB 1.101 69.992 68.868 0.038 0.000 1.084 246 T HN 2.327 nan 8.240 nan 0.000 0.483 247 G N 1.620 110.487 108.800 0.111 0.000 2.598 247 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.244 247 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.244 247 G C -0.232 174.809 174.900 0.234 0.000 1.302 247 G CA -0.280 44.914 45.100 0.157 0.000 0.903 247 G HN 1.264 nan 8.290 nan 0.000 0.575 248 S N -0.534 115.283 115.700 0.196 0.000 2.617 248 S HA 0.665 5.135 4.470 -0.000 0.000 0.283 248 S C 0.434 175.038 174.600 0.006 0.000 1.189 248 S CA -0.584 57.674 58.200 0.097 0.000 1.036 248 S CB 1.422 64.595 63.200 -0.045 0.000 1.014 248 S HN 0.641 nan 8.310 nan 0.000 0.522 249 L N 2.106 123.202 121.223 -0.212 0.000 2.305 249 L HA 0.360 4.700 4.340 -0.000 0.000 0.281 249 L C -1.082 175.424 176.870 -0.606 0.000 1.085 249 L CA -0.196 54.376 54.840 -0.448 0.000 0.813 249 L CB 0.450 42.141 42.059 -0.614 0.000 1.157 249 L HN 0.635 nan 8.230 nan 0.000 0.436 250 W N 2.710 123.606 121.300 -0.673 0.000 2.587 250 W HA 0.463 5.122 4.660 -0.000 0.000 0.324 250 W C -0.723 175.204 176.519 -0.986 0.000 1.040 250 W CA -0.295 56.509 57.345 -0.902 0.000 1.222 250 W CB 1.050 29.624 29.460 -1.477 0.000 1.381 250 W HN 0.196 nan 8.180 nan 0.000 0.483 251 Y N 1.460 121.575 120.300 -0.310 0.000 2.360 251 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 251 Y C 0.574 176.637 175.900 0.270 0.000 1.039 251 Y CA -0.825 57.250 58.100 -0.040 0.000 1.109 251 Y CB 2.095 40.511 38.460 -0.075 0.000 1.201 251 Y HN 0.174 nan 8.280 nan 0.000 0.458 252 T N 4.399 119.272 114.554 0.531 0.000 2.856 252 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 252 T C -2.854 172.020 174.700 0.291 0.000 1.008 252 T CA -2.637 59.744 62.100 0.468 0.000 0.997 252 T CB 1.165 70.271 68.868 0.397 0.000 0.992 252 T HN 0.253 nan 8.240 nan 0.000 0.454 253 P HA 0.265 nan 4.420 nan 0.000 0.271 253 P C -0.578 176.824 177.300 0.169 0.000 1.218 253 P CA -0.153 63.045 63.100 0.163 0.000 0.780 253 P CB 0.353 32.132 31.700 0.131 0.000 0.901 254 I N 3.653 124.323 120.570 0.166 0.000 2.379 254 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 254 I C 1.935 178.145 176.117 0.156 0.000 1.063 254 I CA 0.007 61.429 61.300 0.203 0.000 1.351 254 I CB 0.622 38.771 38.000 0.248 0.000 1.410 254 I HN 0.447 nan 8.210 nan 0.000 0.505 255 R N 5.733 126.339 120.500 0.175 0.000 2.096 255 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 255 R C 0.716 177.079 176.300 0.105 0.000 1.127 255 R CA 1.288 57.472 56.100 0.141 0.000 0.968 255 R CB 0.300 30.703 30.300 0.171 0.000 0.861 255 R HN 0.620 nan 8.270 nan 0.000 0.440 256 R N -0.119 120.472 120.500 0.151 0.000 2.594 256 R HA 0.090 4.430 4.340 -0.000 0.000 0.265 256 R C -1.662 174.710 176.300 0.120 0.000 1.070 256 R CA -0.502 55.633 56.100 0.060 0.000 0.909 256 R CB 1.501 31.763 30.300 -0.063 0.000 1.243 256 R HN 0.080 nan 8.270 nan 0.000 0.455 257 E N 4.934 125.035 120.200 -0.165 0.000 1.861 257 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 257 E C -0.221 176.273 176.600 -0.177 0.000 1.137 257 E CA -0.018 56.002 56.400 -0.632 0.000 0.944 257 E CB 0.305 29.368 29.700 -1.062 0.000 1.092 257 E HN 0.482 nan 8.360 nan 0.000 0.420 258 W N 2.057 123.282 121.300 -0.126 0.000 4.500 258 W HA 0.158 4.818 4.660 -0.000 0.000 0.166 258 W C -0.418 176.070 176.519 -0.052 0.000 3.462 258 W CA -0.266 57.050 57.345 -0.048 0.000 1.183 258 W CB -0.421 29.013 29.460 -0.044 0.000 2.096 258 W HN 0.076 nan 8.180 nan 0.000 0.378 259 Y N 0.705 120.779 120.300 -0.377 0.000 2.282 259 Y HA 0.328 4.878 4.550 -0.000 0.000 0.335 259 Y C -0.115 175.702 175.900 -0.139 0.000 1.335 259 Y CA -0.315 57.569 58.100 -0.360 0.000 1.529 259 Y CB 0.068 38.177 38.460 -0.585 0.000 1.429 259 Y HN -0.159 nan 8.280 nan 0.000 0.563 260 Y N 0.907 121.392 120.300 0.308 0.000 2.636 260 Y HA 0.124 4.674 4.550 -0.000 0.000 0.341 260 Y C 0.318 176.364 175.900 0.242 0.000 1.169 260 Y CA -0.375 57.926 58.100 0.335 0.000 1.498 260 Y CB -0.210 38.472 38.460 0.370 0.000 1.362 260 Y HN 0.401 nan 8.280 nan 0.000 0.494 261 E N 3.149 123.552 120.200 0.338 0.000 2.259 261 E HA 0.486 4.836 4.350 -0.000 0.000 0.281 261 E C -0.807 175.946 176.600 0.255 0.000 1.027 261 E CA -0.587 55.983 56.400 0.284 0.000 0.838 261 E CB 0.862 30.818 29.700 0.428 0.000 1.066 261 E HN 0.438 nan 8.360 nan 0.000 0.401 262 V N 1.539 121.569 119.914 0.193 0.000 3.158 262 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 262 V C -0.525 175.640 176.094 0.119 0.000 1.181 262 V CA -1.013 61.380 62.300 0.155 0.000 1.054 262 V CB 1.680 33.584 31.823 0.134 0.000 1.085 262 V HN 0.622 nan 8.190 nan 0.000 0.446 263 I N 1.684 122.306 120.570 0.086 0.000 2.418 263 I HA 0.490 4.659 4.170 -0.000 0.000 0.287 263 I C -0.747 175.382 176.117 0.019 0.000 1.008 263 I CA -0.434 60.910 61.300 0.074 0.000 1.104 263 I CB 1.867 39.919 38.000 0.087 0.000 1.264 263 I HN 0.498 nan 8.210 nan 0.000 0.438 264 I N 6.654 127.242 120.570 0.030 0.000 2.342 264 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 264 I C 1.090 177.256 176.117 0.082 0.000 1.010 264 I CA -0.272 61.019 61.300 -0.015 0.000 1.308 264 I CB 1.652 39.628 38.000 -0.040 0.000 1.400 264 I HN 0.493 nan 8.210 nan 0.000 0.488 265 V N 2.759 122.692 119.914 0.031 0.000 3.605 265 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 265 V C 0.468 176.600 176.094 0.065 0.000 1.386 265 V CA 0.013 62.356 62.300 0.072 0.000 1.053 265 V CB -0.052 31.781 31.823 0.017 0.000 0.857 265 V HN 0.878 nan 8.190 nan 0.000 0.436 266 R N -0.292 120.185 120.500 -0.038 0.000 2.604 266 R HA 0.663 5.003 4.340 -0.000 0.000 0.261 266 R C -2.510 173.613 176.300 -0.296 0.000 1.080 266 R CA -0.360 55.636 56.100 -0.173 0.000 0.917 266 R CB 2.591 32.557 30.300 -0.556 0.000 1.252 266 R HN 0.050 nan 8.270 nan 0.000 0.456 267 V N 2.912 122.601 119.914 -0.374 0.000 2.638 267 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 267 V C -0.762 175.236 176.094 -0.160 0.000 1.052 267 V CA -0.719 61.371 62.300 -0.351 0.000 0.885 267 V CB 1.988 33.428 31.823 -0.639 0.000 0.999 267 V HN 0.783 nan 8.190 nan 0.000 0.424 268 E N 4.410 124.567 120.200 -0.071 0.000 2.266 268 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 268 E C -1.477 175.114 176.600 -0.015 0.000 0.879 268 E CA -0.872 55.511 56.400 -0.028 0.000 0.762 268 E CB 2.758 32.475 29.700 0.028 0.000 1.199 268 E HN 0.359 nan 8.360 nan 0.000 0.422 269 I N 3.093 123.662 120.570 -0.002 0.000 2.382 269 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 269 I C -0.147 175.997 176.117 0.046 0.000 1.007 269 I CA -0.708 60.608 61.300 0.025 0.000 1.142 269 I CB 0.725 38.734 38.000 0.014 0.000 1.289 269 I HN 0.581 nan 8.210 nan 0.000 0.453 270 N N 5.189 123.933 118.700 0.073 0.000 2.727 270 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 270 N C 1.229 176.767 175.510 0.045 0.000 1.048 270 N CA 1.343 54.435 53.050 0.070 0.000 0.714 270 N CB -0.827 37.706 38.487 0.075 0.000 0.959 270 N HN 1.117 nan 8.380 nan 0.000 0.544 271 G N -1.022 107.800 108.800 0.038 0.000 2.245 271 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.264 271 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.264 271 G C -0.062 174.841 174.900 0.005 0.000 0.985 271 G CA 0.701 45.817 45.100 0.026 0.000 0.625 271 G HN 0.688 nan 8.290 nan 0.000 0.536 272 Q N 1.035 120.837 119.800 0.003 0.000 2.294 272 Q HA 0.428 4.768 4.340 -0.000 0.000 0.257 272 Q C -0.429 175.555 176.000 -0.026 0.000 0.955 272 Q CA -0.640 55.157 55.803 -0.011 0.000 0.936 272 Q CB 0.586 29.321 28.738 -0.006 0.000 1.188 272 Q HN 0.231 nan 8.270 nan 0.000 0.420 273 D N 3.683 124.058 120.400 -0.042 0.000 2.487 273 D HA -0.099 4.540 4.640 -0.000 0.000 0.243 273 D C 0.624 176.911 176.300 -0.022 0.000 1.154 273 D CA 0.062 54.029 54.000 -0.055 0.000 0.876 273 D CB 0.900 41.657 40.800 -0.072 0.000 1.161 273 D HN 0.623 nan 8.370 nan 0.000 0.478 274 L N 4.398 125.620 121.223 -0.002 0.000 2.376 274 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 274 L C 1.551 178.455 176.870 0.058 0.000 1.133 274 L CA 1.099 55.959 54.840 0.035 0.000 0.816 274 L CB -0.720 41.376 42.059 0.061 0.000 0.933 274 L HN 0.803 nan 8.230 nan 0.000 0.449 275 K N -0.448 119.985 120.400 0.055 0.000 3.016 275 K HA -0.249 4.071 4.320 -0.000 0.000 0.262 275 K C -0.224 176.374 176.600 -0.004 0.000 1.043 275 K CA 0.636 56.934 56.287 0.019 0.000 0.761 275 K CB -1.071 31.421 32.500 -0.013 0.000 1.230 275 K HN 0.412 nan 8.250 nan 0.000 0.485 276 M N 0.595 120.199 119.600 0.007 0.000 2.368 276 M HA 0.139 4.619 4.480 -0.000 0.000 0.311 276 M C 0.368 176.497 176.300 -0.285 0.000 1.168 276 M CA -0.673 54.537 55.300 -0.149 0.000 1.044 276 M CB 0.650 33.131 32.600 -0.198 0.000 1.506 276 M HN 0.077 nan 8.290 nan 0.000 0.475 277 D N 1.212 121.452 120.400 -0.267 0.000 2.487 277 D HA -0.021 4.619 4.640 -0.000 0.000 0.243 277 D C 1.044 177.086 176.300 -0.430 0.000 1.154 277 D CA -0.159 53.694 54.000 -0.245 0.000 0.876 277 D CB 0.961 41.657 40.800 -0.174 0.000 1.161 277 D HN 0.848 nan 8.370 nan 0.000 0.478 278 c N 3.622 122.018 118.600 -0.339 0.000 2.409 278 c HA -0.030 4.540 4.570 -0.000 0.000 0.288 278 c C 2.193 176.142 174.090 -0.235 0.000 1.395 278 c CA 0.081 56.188 56.329 -0.370 0.000 1.792 278 c CB -0.837 41.661 42.510 -0.021 0.000 1.847 278 c HN 0.707 nan 8.230 nan 0.000 0.534 279 K N 0.892 121.199 120.400 -0.154 0.000 2.211 279 K HA -0.100 4.219 4.320 -0.000 0.000 0.203 279 K C 2.038 178.613 176.600 -0.042 0.000 1.050 279 K CA 1.190 57.464 56.287 -0.023 0.000 0.945 279 K CB -0.144 32.371 32.500 0.024 0.000 0.732 279 K HN 0.470 nan 8.250 nan 0.000 0.451 280 E N 0.025 120.104 120.200 -0.202 0.000 2.153 280 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 280 E C 1.678 178.283 176.600 0.008 0.000 0.988 280 E CA 1.240 57.555 56.400 -0.142 0.000 0.811 280 E CB -0.259 29.298 29.700 -0.237 0.000 0.746 280 E HN 0.568 nan 8.360 nan 0.000 0.466 281 Y N 0.595 120.918 120.300 0.039 0.000 2.497 281 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 281 Y C 1.373 177.294 175.900 0.035 0.000 1.137 281 Y CA 0.250 58.365 58.100 0.026 0.000 1.285 281 Y CB 0.195 38.655 38.460 0.000 0.000 0.991 281 Y HN 0.013 nan 8.280 nan 0.000 0.556 282 N N -1.070 117.745 118.700 0.193 0.000 2.291 282 N HA -0.016 4.724 4.740 -0.000 0.000 0.244 282 N C -1.123 174.465 175.510 0.130 0.000 1.216 282 N CA -0.083 53.059 53.050 0.153 0.000 0.879 282 N CB 0.307 38.898 38.487 0.173 0.000 1.167 282 N HN 0.185 nan 8.380 nan 0.000 0.515 283 Y N 3.132 123.384 120.300 -0.080 0.000 2.425 283 Y HA 0.152 4.702 4.550 -0.000 0.000 0.347 283 Y C 0.672 176.440 175.900 -0.220 0.000 0.976 283 Y CA -1.107 56.812 58.100 -0.301 0.000 1.190 283 Y CB 0.505 38.758 38.460 -0.345 0.000 1.136 283 Y HN 0.001 nan 8.280 nan 0.000 0.517 284 D N 3.717 123.699 120.400 -0.696 0.000 2.349 284 D HA 0.100 4.739 4.640 -0.000 0.000 0.214 284 D C -0.531 175.804 176.300 0.059 0.000 1.063 284 D CA 0.103 53.843 54.000 -0.434 0.000 0.847 284 D CB 0.065 40.647 40.800 -0.362 0.000 0.933 284 D HN 0.618 nan 8.370 nan 0.000 0.513 285 K N -2.330 118.070 120.400 0.001 0.000 2.685 285 K HA 0.552 4.871 4.320 -0.000 0.000 0.290 285 K C -1.639 174.963 176.600 0.004 0.000 1.018 285 K CA -0.857 55.483 56.287 0.088 0.000 0.860 285 K CB 0.950 33.510 32.500 0.100 0.000 1.498 285 K HN -0.183 nan 8.250 nan 0.000 0.390 286 S N 1.082 116.806 115.700 0.039 0.000 2.561 286 S HA 0.664 5.134 4.470 -0.000 0.000 0.303 286 S C -0.553 174.056 174.600 0.015 0.000 1.110 286 S CA -0.848 57.360 58.200 0.014 0.000 1.034 286 S CB 0.550 63.778 63.200 0.047 0.000 1.010 286 S HN 0.579 nan 8.310 nan 0.000 0.482 287 I N -0.728 119.829 120.570 -0.021 0.000 2.934 287 I HA 0.790 4.960 4.170 -0.000 0.000 0.306 287 I C -1.285 174.891 176.117 0.099 0.000 1.110 287 I CA -1.303 60.017 61.300 0.033 0.000 1.019 287 I CB 1.877 39.821 38.000 -0.095 0.000 1.227 287 I HN 0.247 nan 8.210 nan 0.000 0.434 288 V N 2.666 122.703 119.914 0.205 0.000 2.350 288 V HA 0.397 4.517 4.120 -0.000 0.000 0.276 288 V C -0.961 175.285 176.094 0.254 0.000 1.028 288 V CA 0.093 62.528 62.300 0.224 0.000 0.860 288 V CB 0.909 32.871 31.823 0.232 0.000 0.990 288 V HN 0.753 nan 8.190 nan 0.000 0.453 289 D N 2.895 123.395 120.400 0.168 0.000 2.402 289 D HA 0.236 4.876 4.640 -0.000 0.000 0.252 289 D C 1.039 177.391 176.300 0.087 0.000 1.294 289 D CA -0.115 53.961 54.000 0.126 0.000 0.948 289 D CB 1.965 42.814 40.800 0.081 0.000 1.202 289 D HN 0.454 nan 8.370 nan 0.000 0.561 290 S N 1.404 117.140 115.700 0.061 0.000 2.507 290 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 290 S C 1.784 176.395 174.600 0.018 0.000 0.988 290 S CA 0.574 58.796 58.200 0.037 0.000 0.944 290 S CB 0.073 63.264 63.200 -0.015 0.000 0.762 290 S HN 0.414 nan 8.310 nan 0.000 0.526 291 G N 0.322 109.113 108.800 -0.014 0.000 2.985 291 G HA2 0.295 4.255 3.960 -0.000 0.000 0.209 291 G HA3 0.295 4.255 3.960 -0.000 0.000 0.209 291 G C 0.086 174.973 174.900 -0.021 0.000 1.165 291 G CA -0.018 45.047 45.100 -0.057 0.000 0.776 291 G HN 0.471 nan 8.290 nan 0.000 0.541 292 T N -0.175 114.389 114.554 0.017 0.000 2.829 292 T HA 0.385 4.734 4.350 -0.000 0.000 0.280 292 T C 1.209 175.937 174.700 0.047 0.000 0.999 292 T CA -0.386 61.729 62.100 0.026 0.000 0.983 292 T CB 2.058 70.938 68.868 0.019 0.000 0.968 292 T HN -0.045 nan 8.240 nan 0.000 0.446 293 T N 2.926 117.508 114.554 0.046 0.000 2.698 293 T HA 0.003 4.353 4.350 -0.000 0.000 0.260 293 T C 1.099 175.829 174.700 0.049 0.000 1.044 293 T CA 0.851 62.986 62.100 0.059 0.000 1.149 293 T CB -0.088 68.810 68.868 0.051 0.000 0.864 293 T HN 0.427 nan 8.240 nan 0.000 0.419 294 N N 1.351 120.064 118.700 0.022 0.000 2.408 294 N HA 0.317 5.057 4.740 -0.000 0.000 0.260 294 N C -0.661 174.850 175.510 0.001 0.000 1.242 294 N CA -0.661 52.388 53.050 -0.002 0.000 0.959 294 N CB 0.212 38.674 38.487 -0.040 0.000 1.201 294 N HN 0.093 nan 8.380 nan 0.000 0.511 295 L N 1.185 122.399 121.223 -0.016 0.000 2.278 295 L HA 0.270 4.610 4.340 -0.000 0.000 0.287 295 L C -0.181 176.675 176.870 -0.024 0.000 1.072 295 L CA 0.083 54.918 54.840 -0.009 0.000 0.819 295 L CB -0.207 41.841 42.059 -0.018 0.000 1.176 295 L HN 0.343 nan 8.230 nan 0.000 0.435 296 R N 5.976 126.464 120.500 -0.019 0.000 2.393 296 R HA 0.699 5.039 4.340 -0.000 0.000 0.310 296 R C -1.224 175.074 176.300 -0.003 0.000 0.968 296 R CA -0.752 55.329 56.100 -0.032 0.000 0.867 296 R CB 1.443 31.709 30.300 -0.056 0.000 1.124 296 R HN 0.607 nan 8.270 nan 0.000 0.450 297 L N 3.563 124.810 121.223 0.039 0.000 2.362 297 L HA 0.499 4.839 4.340 -0.000 0.000 0.271 297 L C -2.343 174.580 176.870 0.089 0.000 1.002 297 L CA -2.698 52.198 54.840 0.095 0.000 0.818 297 L CB 2.295 44.471 42.059 0.194 0.000 1.298 297 L HN 0.253 nan 8.230 nan 0.000 0.420 298 P HA -0.061 nan 4.420 nan 0.000 0.265 298 P C 0.344 177.727 177.300 0.138 0.000 1.187 298 P CA 0.191 63.337 63.100 0.076 0.000 0.766 298 P CB 0.635 32.406 31.700 0.118 0.000 0.820 299 K N 4.469 124.934 120.400 0.108 0.000 2.071 299 K HA -0.308 4.012 4.320 -0.000 0.000 0.217 299 K C 1.737 178.453 176.600 0.192 0.000 1.054 299 K CA 2.200 58.574 56.287 0.146 0.000 0.937 299 K CB -0.181 32.378 32.500 0.099 0.000 0.719 299 K HN 0.265 nan 8.250 nan 0.000 0.454 300 K N 0.099 120.585 120.400 0.143 0.000 2.148 300 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 300 K C 1.850 178.518 176.600 0.114 0.000 1.050 300 K CA 1.297 57.646 56.287 0.104 0.000 0.942 300 K CB 0.160 32.692 32.500 0.055 0.000 0.724 300 K HN 0.081 nan 8.250 nan 0.000 0.446 301 V N 0.975 120.982 119.914 0.155 0.000 2.453 301 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 301 V C 1.965 178.152 176.094 0.155 0.000 1.048 301 V CA 1.489 63.895 62.300 0.176 0.000 1.049 301 V CB -0.597 31.371 31.823 0.243 0.000 0.672 301 V HN 0.313 nan 8.190 nan 0.000 0.457 302 F N 1.668 121.654 119.950 0.061 0.000 2.095 302 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 302 F C 2.381 178.214 175.800 0.056 0.000 1.104 302 F CA 2.162 60.196 58.000 0.058 0.000 1.232 302 F CB -0.266 38.768 39.000 0.057 0.000 0.987 302 F HN 0.219 nan 8.300 nan 0.000 0.475 303 E N 0.232 120.454 120.200 0.038 0.000 2.077 303 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 303 E C 2.360 178.876 176.600 -0.140 0.000 0.989 303 E CA 1.120 57.476 56.400 -0.074 0.000 0.800 303 E CB -0.483 29.251 29.700 0.057 0.000 0.746 303 E HN 0.518 nan 8.360 nan 0.000 0.452 304 A N 1.423 124.202 122.820 -0.067 0.000 1.930 304 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 304 A C 2.377 179.900 177.584 -0.102 0.000 1.175 304 A CA 1.456 53.455 52.037 -0.063 0.000 0.627 304 A CB -0.498 18.501 19.000 -0.001 0.000 0.815 304 A HN 0.279 nan 8.150 nan 0.000 0.443 305 A N -0.522 122.228 122.820 -0.117 0.000 1.898 305 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 305 A C 2.193 179.661 177.584 -0.193 0.000 1.181 305 A CA 1.707 53.669 52.037 -0.124 0.000 0.620 305 A CB -0.861 18.082 19.000 -0.095 0.000 0.819 305 A HN 0.365 nan 8.150 nan 0.000 0.442 306 V N 0.288 119.990 119.914 -0.354 0.000 2.427 306 V HA -0.264 3.855 4.120 -0.000 0.000 0.248 306 V C 2.402 178.239 176.094 -0.428 0.000 1.051 306 V CA 2.275 64.318 62.300 -0.428 0.000 1.048 306 V CB -0.692 30.759 31.823 -0.619 0.000 0.666 306 V HN 0.547 nan 8.190 nan 0.000 0.456 307 K N 0.023 120.235 120.400 -0.313 0.000 2.063 307 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 307 K C 2.500 178.977 176.600 -0.206 0.000 1.048 307 K CA 1.745 57.880 56.287 -0.254 0.000 0.928 307 K CB -0.399 32.002 32.500 -0.165 0.000 0.713 307 K HN 0.401 nan 8.250 nan 0.000 0.442 308 S N 0.942 116.551 115.700 -0.151 0.000 2.383 308 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 308 S C 1.928 176.485 174.600 -0.071 0.000 1.026 308 S CA 0.755 58.900 58.200 -0.092 0.000 0.981 308 S CB -0.153 63.013 63.200 -0.057 0.000 0.818 308 S HN 0.189 nan 8.310 nan 0.000 0.472 309 I N 1.033 121.554 120.570 -0.083 0.000 2.315 309 I HA -0.143 4.026 4.170 -0.000 0.000 0.248 309 I C 2.458 178.562 176.117 -0.021 0.000 1.117 309 I CA 1.083 62.405 61.300 0.037 0.000 1.404 309 I CB -0.264 37.831 38.000 0.159 0.000 1.071 309 I HN 0.258 nan 8.210 nan 0.000 0.419 310 K N 1.058 121.260 120.400 -0.331 0.000 2.097 310 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 310 K C 2.282 178.816 176.600 -0.109 0.000 1.049 310 K CA 1.452 57.534 56.287 -0.342 0.000 0.933 310 K CB -0.231 31.903 32.500 -0.610 0.000 0.717 310 K HN 0.295 nan 8.250 nan 0.000 0.442 311 A N 1.506 124.259 122.820 -0.111 0.000 1.898 311 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 311 A C 2.358 179.927 177.584 -0.025 0.000 1.181 311 A CA 1.691 53.690 52.037 -0.063 0.000 0.620 311 A CB -0.577 18.385 19.000 -0.063 0.000 0.819 311 A HN 0.316 nan 8.150 nan 0.000 0.442 312 A N 0.109 122.928 122.820 -0.000 0.000 1.969 312 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 312 A C 2.199 179.789 177.584 0.010 0.000 1.169 312 A CA 1.942 53.994 52.037 0.025 0.000 0.635 312 A CB -0.611 18.432 19.000 0.072 0.000 0.810 312 A HN 0.998 nan 8.150 nan 0.000 0.445 313 S N -0.163 115.545 115.700 0.012 0.000 2.572 313 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 313 S C 1.415 176.005 174.600 -0.018 0.000 0.963 313 S CA 0.652 58.812 58.200 -0.066 0.000 0.939 313 S CB -0.469 62.638 63.200 -0.154 0.000 0.804 313 S HN 0.767 nan 8.310 nan 0.000 0.480 314 S N 2.014 117.706 115.700 -0.012 0.000 2.488 314 S HA -0.177 4.293 4.470 -0.000 0.000 0.246 314 S C 1.852 176.417 174.600 -0.058 0.000 0.992 314 S CA 1.386 59.570 58.200 -0.026 0.000 0.963 314 S CB -1.549 61.631 63.200 -0.032 0.000 0.754 314 S HN 0.796 nan 8.310 nan 0.000 0.519 315 T N -1.092 113.423 114.554 -0.065 0.000 3.007 315 T HA 0.093 4.443 4.350 -0.000 0.000 0.270 315 T C 0.356 174.992 174.700 -0.106 0.000 1.107 315 T CA 0.481 62.538 62.100 -0.072 0.000 1.118 315 T CB -0.385 68.447 68.868 -0.059 0.000 0.889 315 T HN 0.622 nan 8.240 nan 0.000 0.506 316 E N 0.685 120.786 120.200 -0.164 0.000 2.256 316 E HA 0.426 4.776 4.350 -0.000 0.000 0.268 316 E C -0.982 175.268 176.600 -0.583 0.000 0.877 316 E CA -1.058 55.138 56.400 -0.340 0.000 0.757 316 E CB 1.479 30.985 29.700 -0.325 0.000 1.183 316 E HN 0.003 nan 8.360 nan 0.000 0.418 317 K N 2.482 122.554 120.400 -0.547 0.000 2.156 317 K HA 0.472 4.792 4.320 -0.000 0.000 0.271 317 K C -0.779 175.444 176.600 -0.629 0.000 0.995 317 K CA -0.302 55.738 56.287 -0.412 0.000 0.890 317 K CB 0.672 33.079 32.500 -0.156 0.000 1.073 317 K HN 0.374 nan 8.250 nan 0.000 0.454 318 F N 3.110 123.162 119.950 0.169 0.000 2.532 318 F HA 0.337 4.864 4.527 -0.000 0.000 0.321 318 F C -1.514 174.394 175.800 0.180 0.000 1.089 318 F CA -2.102 55.921 58.000 0.039 0.000 0.926 318 F CB 1.454 40.315 39.000 -0.231 0.000 1.168 318 F HN 0.382 nan 8.300 nan 0.000 0.459 319 P HA -0.001 nan 4.420 nan 0.000 0.268 319 P C -0.133 177.373 177.300 0.344 0.000 1.208 319 P CA -0.049 63.191 63.100 0.235 0.000 0.777 319 P CB 1.137 32.923 31.700 0.143 0.000 0.875 320 D N 2.218 122.802 120.400 0.307 0.000 2.190 320 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 320 D C 2.137 178.616 176.300 0.299 0.000 0.992 320 D CA 1.842 56.049 54.000 0.345 0.000 0.854 320 D CB -0.782 40.154 40.800 0.228 0.000 0.936 320 D HN 0.663 nan 8.370 nan 0.000 0.462 321 G N 0.137 109.068 108.800 0.219 0.000 2.432 321 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 321 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 321 G C 1.416 176.418 174.900 0.171 0.000 1.135 321 G CA 0.257 45.462 45.100 0.174 0.000 0.767 321 G HN 0.252 nan 8.290 nan 0.000 0.550 322 F N 0.506 120.458 119.950 0.002 0.000 2.075 322 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 322 F C 2.227 177.938 175.800 -0.148 0.000 1.113 322 F CA 1.109 59.010 58.000 -0.166 0.000 1.218 322 F CB -0.415 38.337 39.000 -0.415 0.000 0.984 322 F HN 0.225 nan 8.300 nan 0.000 0.472 323 W N 0.532 121.785 121.300 -0.079 0.000 2.525 323 W HA -0.027 4.633 4.660 -0.000 0.000 0.259 323 W C 1.762 178.365 176.519 0.139 0.000 1.253 323 W CA 0.449 57.670 57.345 -0.207 0.000 1.262 323 W CB -0.484 28.932 29.460 -0.073 0.000 1.122 323 W HN 0.003 nan 8.180 nan 0.000 0.607 324 L N 0.358 121.762 121.223 0.302 0.000 2.591 324 L HA 0.270 4.609 4.340 -0.000 0.000 0.228 324 L C 1.905 178.884 176.870 0.181 0.000 1.133 324 L CA 0.596 55.597 54.840 0.268 0.000 0.880 324 L CB -0.925 41.252 42.059 0.196 0.000 1.033 324 L HN 0.231 nan 8.230 nan 0.000 0.450 325 G N 0.485 109.372 108.800 0.145 0.000 2.166 325 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 325 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 325 G C 0.730 175.669 174.900 0.064 0.000 0.986 325 G CA 0.749 45.900 45.100 0.084 0.000 0.683 325 G HN 0.536 nan 8.290 nan 0.000 0.527 326 E N -0.551 119.694 120.200 0.075 0.000 2.307 326 E HA 0.083 4.432 4.350 -0.000 0.000 0.195 326 E C 1.302 177.948 176.600 0.076 0.000 0.975 326 E CA 0.857 57.300 56.400 0.072 0.000 0.878 326 E CB 0.143 29.888 29.700 0.075 0.000 0.845 326 E HN 0.858 nan 8.360 nan 0.000 0.488 327 Q N 1.249 121.108 119.800 0.098 0.000 2.377 327 Q HA 0.455 4.795 4.340 -0.000 0.000 0.271 327 Q C -0.556 175.535 176.000 0.150 0.000 1.077 327 Q CA -1.197 54.668 55.803 0.104 0.000 0.820 327 Q CB 1.619 30.414 28.738 0.094 0.000 1.347 327 Q HN -0.056 nan 8.270 nan 0.000 0.444 328 L N -0.001 121.281 121.223 0.097 0.000 2.453 328 L HA 0.688 5.028 4.340 -0.000 0.000 0.261 328 L C -0.581 176.289 176.870 0.001 0.000 1.179 328 L CA -0.547 54.349 54.840 0.093 0.000 0.813 328 L CB 0.633 42.712 42.059 0.033 0.000 1.110 328 L HN 0.484 nan 8.230 nan 0.000 0.466 329 V N 0.345 120.199 119.914 -0.100 0.000 2.604 329 V HA 0.578 4.697 4.120 -0.000 0.000 0.305 329 V C -0.419 175.396 176.094 -0.465 0.000 1.043 329 V CA -0.300 61.731 62.300 -0.448 0.000 0.888 329 V CB 1.647 32.898 31.823 -0.954 0.000 0.995 329 V HN 1.073 nan 8.190 nan 0.000 0.429 330 c N 3.949 122.210 118.600 -0.565 0.000 2.634 330 c HA 0.712 5.282 4.570 -0.000 0.000 0.313 330 c C -0.818 172.980 174.090 -0.487 0.000 1.198 330 c CA -0.941 55.172 56.329 -0.360 0.000 1.605 330 c CB 1.632 44.037 42.510 -0.175 0.000 2.196 330 c HN 0.871 nan 8.230 nan 0.000 0.486 331 W N 1.089 122.400 121.300 0.018 0.000 2.864 331 W HA 0.416 5.076 4.660 -0.000 0.000 0.343 331 W C -0.122 176.400 176.519 0.005 0.000 1.109 331 W CA -0.477 56.874 57.345 0.010 0.000 1.192 331 W CB 1.150 30.609 29.460 -0.002 0.000 1.426 331 W HN 0.727 nan 8.180 nan 0.000 0.529 332 Q N 1.679 121.619 119.800 0.234 0.000 2.333 332 Q HA 0.228 4.568 4.340 -0.000 0.000 0.299 332 Q C 0.455 176.534 176.000 0.132 0.000 1.067 332 Q CA 0.225 56.107 55.803 0.133 0.000 0.943 332 Q CB 0.804 29.603 28.738 0.102 0.000 1.233 332 Q HN 0.475 nan 8.270 nan 0.000 0.401 333 A N 3.368 126.241 122.820 0.088 0.000 2.592 333 A HA 0.229 4.549 4.320 -0.000 0.000 0.250 333 A C 1.290 178.921 177.584 0.077 0.000 1.017 333 A CA 0.902 52.985 52.037 0.076 0.000 0.794 333 A CB -1.008 18.017 19.000 0.042 0.000 0.917 333 A HN 1.476 nan 8.150 nan 0.000 0.515 334 G N 1.787 110.644 108.800 0.095 0.000 2.184 334 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 334 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 334 G C 0.893 175.831 174.900 0.063 0.000 0.975 334 G CA 1.379 46.533 45.100 0.091 0.000 0.642 334 G HN 2.233 nan 8.290 nan 0.000 0.536 335 T N -1.436 113.142 114.554 0.039 0.000 3.145 335 T HA 0.408 4.758 4.350 -0.000 0.000 0.255 335 T C 0.897 175.434 174.700 -0.271 0.000 1.039 335 T CA 0.882 62.959 62.100 -0.039 0.000 0.928 335 T CB 0.188 69.072 68.868 0.026 0.000 1.029 335 T HN 0.379 nan 8.240 nan 0.000 0.554 336 T N 6.030 120.346 114.554 -0.396 0.000 2.822 336 T HA 0.128 4.478 4.350 -0.000 0.000 0.288 336 T C -1.997 172.019 174.700 -1.140 0.000 0.991 336 T CA -0.479 60.967 62.100 -1.091 0.000 1.176 336 T CB 0.628 68.721 68.868 -1.293 0.000 0.951 336 T HN 0.280 nan 8.240 nan 0.000 0.526 337 P HA 0.102 nan 4.420 nan 0.000 0.220 337 P C 0.310 177.434 177.300 -0.294 0.000 1.806 337 P CA -0.393 62.369 63.100 -0.563 0.000 0.976 337 P CB -0.307 31.136 31.700 -0.428 0.000 1.952 338 W N 2.317 123.540 121.300 -0.129 0.000 2.305 338 W HA -0.291 4.369 4.660 -0.000 0.000 0.308 338 W C 2.122 178.699 176.519 0.096 0.000 1.226 338 W CA 1.624 58.955 57.345 -0.024 0.000 1.253 338 W CB -1.531 27.901 29.460 -0.047 0.000 1.146 338 W HN 0.308 nan 8.180 nan 0.000 0.507 339 N N 1.506 120.362 118.700 0.260 0.000 2.443 339 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 339 N C 1.433 177.010 175.510 0.111 0.000 1.037 339 N CA 1.850 54.996 53.050 0.160 0.000 0.896 339 N CB -0.989 37.527 38.487 0.049 0.000 0.959 339 N HN 0.430 nan 8.380 nan 0.000 0.442 340 I N -4.037 116.577 120.570 0.073 0.000 3.059 340 I HA 0.234 4.404 4.170 -0.000 0.000 0.270 340 I C -0.422 175.662 176.117 -0.054 0.000 1.238 340 I CA -0.200 61.078 61.300 -0.036 0.000 1.478 340 I CB -0.240 37.673 38.000 -0.146 0.000 1.097 340 I HN -0.163 nan 8.210 nan 0.000 0.455 341 F N 4.141 124.191 119.950 0.166 0.000 2.396 341 F HA 0.495 5.022 4.527 -0.000 0.000 0.343 341 F C -1.910 174.051 175.800 0.268 0.000 1.104 341 F CA -2.513 55.646 58.000 0.265 0.000 1.161 341 F CB 0.448 39.618 39.000 0.283 0.000 1.146 341 F HN -0.105 nan 8.300 nan 0.000 0.522 342 P HA 0.208 nan 4.420 nan 0.000 0.276 342 P C -0.827 176.721 177.300 0.412 0.000 1.244 342 P CA -0.289 63.022 63.100 0.351 0.000 0.801 342 P CB 1.771 33.623 31.700 0.254 0.000 1.006 343 V N 0.072 120.151 119.914 0.275 0.000 2.904 343 V HA 0.509 4.628 4.120 -0.000 0.000 0.305 343 V C 0.125 176.343 176.094 0.208 0.000 1.067 343 V CA -0.590 61.864 62.300 0.257 0.000 1.044 343 V CB 0.430 32.348 31.823 0.158 0.000 1.050 343 V HN 0.323 nan 8.190 nan 0.000 0.475 344 I N 2.478 123.161 120.570 0.188 0.000 2.436 344 I HA 0.480 4.649 4.170 -0.000 0.000 0.289 344 I C -0.171 175.962 176.117 0.026 0.000 1.010 344 I CA -0.194 61.154 61.300 0.079 0.000 1.098 344 I CB 2.093 40.114 38.000 0.035 0.000 1.266 344 I HN 0.706 nan 8.210 nan 0.000 0.434 345 S N 7.021 122.704 115.700 -0.028 0.000 2.478 345 S HA 0.637 5.107 4.470 -0.000 0.000 0.312 345 S C -0.492 174.023 174.600 -0.142 0.000 1.094 345 S CA -0.616 57.518 58.200 -0.110 0.000 1.081 345 S CB 1.346 64.470 63.200 -0.126 0.000 1.007 345 S HN 0.349 nan 8.310 nan 0.000 0.475 346 L N 3.720 124.788 121.223 -0.258 0.000 2.305 346 L HA 0.495 4.834 4.340 -0.000 0.000 0.284 346 L C -1.293 175.340 176.870 -0.394 0.000 1.013 346 L CA -0.817 53.856 54.840 -0.278 0.000 0.819 346 L CB 0.668 42.538 42.059 -0.314 0.000 1.227 346 L HN 0.599 nan 8.230 nan 0.000 0.417 347 Y N 3.915 123.956 120.300 -0.431 0.000 2.313 347 Y HA 0.492 5.042 4.550 -0.000 0.000 0.332 347 Y C 0.134 175.743 175.900 -0.485 0.000 1.071 347 Y CA -0.403 57.413 58.100 -0.474 0.000 1.169 347 Y CB 1.023 39.250 38.460 -0.389 0.000 1.192 347 Y HN 0.361 nan 8.280 nan 0.000 0.487 348 L N 4.226 125.084 121.223 -0.608 0.000 2.334 348 L HA 0.477 4.817 4.340 -0.000 0.000 0.276 348 L C 0.071 176.722 176.870 -0.365 0.000 1.014 348 L CA -1.085 53.409 54.840 -0.577 0.000 0.815 348 L CB 1.786 43.297 42.059 -0.913 0.000 1.268 348 L HN 0.619 nan 8.230 nan 0.000 0.428 349 M N 1.628 121.164 119.600 -0.107 0.000 2.251 349 M HA 0.161 4.641 4.480 -0.000 0.000 0.343 349 M C 0.482 176.887 176.300 0.175 0.000 1.245 349 M CA 0.431 55.758 55.300 0.044 0.000 1.061 349 M CB 0.598 33.243 32.600 0.075 0.000 1.723 349 M HN 0.729 nan 8.290 nan 0.000 0.449 350 G N 3.347 112.304 108.800 0.261 0.000 2.537 350 G HA2 0.259 4.219 3.960 -0.000 0.000 0.297 350 G HA3 0.259 4.219 3.960 -0.000 0.000 0.297 350 G C -0.085 174.983 174.900 0.281 0.000 1.310 350 G CA -0.465 44.885 45.100 0.416 0.000 1.027 350 G HN 0.896 nan 8.290 nan 0.000 0.505 351 E N -1.495 118.859 120.200 0.256 0.000 2.442 351 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 351 E C 0.298 176.968 176.600 0.117 0.000 1.030 351 E CA -0.013 56.480 56.400 0.155 0.000 0.869 351 E CB 0.568 30.328 29.700 0.101 0.000 0.857 351 E HN 0.075 nan 8.360 nan 0.000 0.505 352 V N 2.075 122.072 119.914 0.139 0.000 2.481 352 V HA 0.066 4.186 4.120 -0.000 0.000 0.286 352 V C 0.453 176.611 176.094 0.106 0.000 1.042 352 V CA -0.545 61.819 62.300 0.107 0.000 0.928 352 V CB 1.602 33.492 31.823 0.111 0.000 0.986 352 V HN 0.067 nan 8.190 nan 0.000 0.462 353 T N 5.538 120.139 114.554 0.078 0.000 2.891 353 T HA -0.023 4.327 4.350 -0.000 0.000 0.296 353 T C 0.966 175.712 174.700 0.078 0.000 1.025 353 T CA 0.514 62.656 62.100 0.070 0.000 1.149 353 T CB -0.327 68.571 68.868 0.051 0.000 1.007 353 T HN 0.865 nan 8.240 nan 0.000 0.528 354 N N 0.975 119.721 118.700 0.078 0.000 2.741 354 N HA -0.175 4.564 4.740 -0.000 0.000 0.251 354 N C -0.121 175.452 175.510 0.105 0.000 1.112 354 N CA 0.944 54.041 53.050 0.079 0.000 0.750 354 N CB -0.715 37.809 38.487 0.062 0.000 1.119 354 N HN 0.837 nan 8.380 nan 0.000 0.561 355 Q N 0.538 120.418 119.800 0.134 0.000 2.353 355 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 355 Q C -0.584 175.549 176.000 0.221 0.000 1.045 355 Q CA -0.508 55.403 55.803 0.180 0.000 0.811 355 Q CB 1.567 30.422 28.738 0.194 0.000 1.305 355 Q HN 0.294 nan 8.270 nan 0.000 0.447 356 S N 2.291 118.144 115.700 0.255 0.000 2.704 356 S HA 0.873 5.343 4.470 -0.000 0.000 0.296 356 S C -0.810 173.986 174.600 0.328 0.000 1.138 356 S CA -0.719 57.627 58.200 0.244 0.000 0.875 356 S CB 1.160 64.462 63.200 0.170 0.000 1.151 356 S HN 0.600 nan 8.310 nan 0.000 0.500 357 F N -1.371 118.601 119.950 0.037 0.000 2.664 357 F HA 0.883 5.410 4.527 -0.000 0.000 0.317 357 F C -0.697 174.898 175.800 -0.343 0.000 1.108 357 F CA -1.354 56.518 58.000 -0.212 0.000 0.957 357 F CB 1.377 39.996 39.000 -0.635 0.000 1.365 357 F HN 0.934 nan 8.300 nan 0.000 0.475 358 R N 1.874 122.119 120.500 -0.426 0.000 2.750 358 R HA 0.839 5.178 4.340 -0.000 0.000 0.281 358 R C -1.511 174.492 176.300 -0.494 0.000 0.972 358 R CA -0.952 54.647 56.100 -0.834 0.000 0.912 358 R CB 2.489 31.895 30.300 -1.490 0.000 1.187 358 R HN 0.982 nan 8.270 nan 0.000 0.464 359 I N -0.769 119.464 120.570 -0.563 0.000 2.474 359 I HA 0.537 4.707 4.170 -0.000 0.000 0.294 359 I C -1.066 174.909 176.117 -0.238 0.000 1.005 359 I CA -0.743 60.279 61.300 -0.463 0.000 1.113 359 I CB 2.524 39.936 38.000 -0.980 0.000 1.289 359 I HN 0.518 nan 8.210 nan 0.000 0.436 360 T N 7.050 121.616 114.554 0.020 0.000 2.792 360 T HA 0.626 4.975 4.350 -0.000 0.000 0.280 360 T C -0.166 174.656 174.700 0.203 0.000 0.990 360 T CA -0.323 61.816 62.100 0.066 0.000 0.960 360 T CB 1.490 70.368 68.868 0.017 0.000 0.939 360 T HN 0.427 nan 8.240 nan 0.000 0.439 361 I N 3.207 123.885 120.570 0.181 0.000 2.562 361 I HA 0.505 4.675 4.170 -0.000 0.000 0.301 361 I C -0.317 175.908 176.117 0.179 0.000 1.003 361 I CA -1.069 60.340 61.300 0.182 0.000 1.127 361 I CB 1.603 39.749 38.000 0.244 0.000 1.304 361 I HN 0.321 nan 8.210 nan 0.000 0.446 362 L N 5.602 126.880 121.223 0.091 0.000 2.365 362 L HA 0.440 4.779 4.340 -0.000 0.000 0.267 362 L C -1.467 175.296 176.870 -0.178 0.000 1.033 362 L CA -1.541 53.319 54.840 0.032 0.000 0.802 362 L CB 1.231 43.263 42.059 -0.045 0.000 1.267 362 L HN 0.377 nan 8.230 nan 0.000 0.457 363 P HA -0.151 nan 4.420 nan 0.000 0.225 363 P C 0.705 177.704 177.300 -0.502 0.000 1.148 363 P CA 1.042 63.575 63.100 -0.944 0.000 0.779 363 P CB 0.352 31.789 31.700 -0.438 0.000 0.780 364 Q N -0.269 119.242 119.800 -0.481 0.000 2.364 364 Q HA -0.141 4.198 4.340 -0.000 0.000 0.209 364 Q C 2.094 177.958 176.000 -0.227 0.000 0.977 364 Q CA 1.492 56.960 55.803 -0.558 0.000 0.885 364 Q CB -0.572 27.735 28.738 -0.718 0.000 0.941 364 Q HN 0.339 nan 8.270 nan 0.000 0.464 365 Q N -1.670 118.028 119.800 -0.171 0.000 2.200 365 Q HA 0.002 4.341 4.340 -0.000 0.000 0.197 365 Q C 1.316 177.338 176.000 0.036 0.000 0.953 365 Q CA 0.958 56.741 55.803 -0.034 0.000 0.851 365 Q CB -0.172 28.578 28.738 0.021 0.000 0.938 365 Q HN 0.693 nan 8.270 nan 0.000 0.488 366 Y N -1.159 119.164 120.300 0.039 0.000 2.529 366 Y HA 0.384 4.934 4.550 -0.000 0.000 0.290 366 Y C -0.164 175.751 175.900 0.025 0.000 1.177 366 Y CA -0.273 57.833 58.100 0.010 0.000 1.305 366 Y CB -0.141 38.317 38.460 -0.004 0.000 1.047 366 Y HN -0.165 nan 8.280 nan 0.000 0.522 367 L N 3.065 124.278 121.223 -0.016 0.000 2.276 367 L HA 0.443 4.783 4.340 -0.000 0.000 0.286 367 L C 0.010 177.027 176.870 0.245 0.000 1.024 367 L CA -0.692 54.208 54.840 0.099 0.000 0.826 367 L CB 1.412 43.374 42.059 -0.161 0.000 1.211 367 L HN 0.100 nan 8.230 nan 0.000 0.422 368 R N 5.065 125.727 120.500 0.271 0.000 2.221 368 R HA 0.368 4.708 4.340 -0.000 0.000 0.327 368 R C -2.474 173.996 176.300 0.284 0.000 1.033 368 R CA -1.545 54.698 56.100 0.238 0.000 0.887 368 R CB 1.147 31.529 30.300 0.136 0.000 1.057 368 R HN 0.230 nan 8.270 nan 0.000 0.455 369 P HA -0.060 nan 4.420 nan 0.000 0.267 369 P C -1.242 176.046 177.300 -0.020 0.000 1.209 369 P CA 0.021 63.138 63.100 0.029 0.000 0.763 369 P CB 0.891 32.626 31.700 0.059 0.000 0.816 370 V N 0.461 120.320 119.914 -0.091 0.000 2.971 370 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 370 V C -0.464 175.590 176.094 -0.067 0.000 1.130 370 V CA -1.383 60.891 62.300 -0.044 0.000 0.964 370 V CB 2.185 34.004 31.823 -0.007 0.000 1.029 370 V HN 0.196 nan 8.190 nan 0.000 0.427 371 E N 2.245 122.424 120.200 -0.036 0.000 2.344 371 E HA 0.243 4.592 4.350 -0.000 0.000 0.270 371 E C -0.327 176.253 176.600 -0.033 0.000 1.021 371 E CA 0.209 56.591 56.400 -0.031 0.000 0.887 371 E CB 0.932 30.623 29.700 -0.015 0.000 0.997 371 E HN 0.925 nan 8.360 nan 0.000 0.429 372 D N 2.802 123.179 120.400 -0.039 0.000 2.455 372 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 372 D C 0.718 177.004 176.300 -0.023 0.000 1.138 372 D CA -0.047 53.932 54.000 -0.035 0.000 0.877 372 D CB 0.999 41.775 40.800 -0.039 0.000 1.187 372 D HN 0.295 nan 8.370 nan 0.000 0.451 373 V N 3.280 123.183 119.914 -0.020 0.000 3.099 373 V HA -0.200 3.920 4.120 -0.000 0.000 0.269 373 V C 1.774 177.860 176.094 -0.013 0.000 1.150 373 V CA 2.095 64.387 62.300 -0.014 0.000 1.165 373 V CB -1.016 30.801 31.823 -0.010 0.000 0.756 373 V HN 0.694 nan 8.190 nan 0.000 0.527 374 A N -2.066 120.745 122.820 -0.016 0.000 2.431 374 A HA 0.274 4.593 4.320 -0.000 0.000 0.239 374 A C 1.393 178.970 177.584 -0.012 0.000 1.230 374 A CA 0.849 52.878 52.037 -0.013 0.000 0.928 374 A CB 0.136 19.128 19.000 -0.015 0.000 1.006 374 A HN 0.441 nan 8.150 nan 0.000 0.520 375 T N 0.629 115.175 114.554 -0.014 0.000 7.366 375 T HA -0.247 4.103 4.350 -0.000 0.000 0.298 375 T C 0.913 175.607 174.700 -0.010 0.000 2.046 375 T CA 1.057 63.150 62.100 -0.011 0.000 3.126 375 T CB -2.550 66.313 68.868 -0.009 0.000 2.130 375 T HN 1.419 nan 8.240 nan 0.000 1.215 376 S N 0.772 116.465 115.700 -0.012 0.000 2.687 376 S HA 0.035 4.504 4.470 -0.000 0.000 0.248 376 S C 1.063 175.659 174.600 -0.007 0.000 1.390 376 S CA 0.097 58.292 58.200 -0.009 0.000 0.963 376 S CB 0.406 63.599 63.200 -0.011 0.000 0.957 376 S HN 0.586 nan 8.310 nan 0.000 0.584 377 Q N 0.036 119.834 119.800 -0.002 0.000 2.360 377 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 377 Q C -0.617 175.391 176.000 0.013 0.000 0.915 377 Q CA -0.112 55.693 55.803 0.002 0.000 0.943 377 Q CB -0.053 28.687 28.738 0.002 0.000 1.064 377 Q HN 0.600 nan 8.270 nan 0.000 0.511 378 D N 1.589 121.996 120.400 0.012 0.000 2.368 378 D HA 0.036 4.676 4.640 -0.000 0.000 0.240 378 D C -0.430 175.883 176.300 0.022 0.000 1.169 378 D CA 0.393 54.411 54.000 0.030 0.000 0.906 378 D CB 0.607 41.415 40.800 0.012 0.000 1.187 378 D HN -0.068 nan 8.370 nan 0.000 0.435 379 D N 0.662 121.106 120.400 0.073 0.000 2.317 379 D HA 0.254 4.894 4.640 -0.000 0.000 0.234 379 D C -0.418 175.853 176.300 -0.048 0.000 1.112 379 D CA -0.178 53.837 54.000 0.024 0.000 0.840 379 D CB 0.632 41.542 40.800 0.184 0.000 1.078 379 D HN 0.173 nan 8.370 nan 0.000 0.486 380 c N 2.617 121.009 118.600 -0.347 0.000 2.614 380 c HA 0.701 5.271 4.570 -0.000 0.000 0.320 380 c C -0.705 173.010 174.090 -0.625 0.000 1.200 380 c CA -0.752 55.400 56.329 -0.296 0.000 1.700 380 c CB 0.382 42.801 42.510 -0.151 0.000 2.275 380 c HN 0.556 nan 8.230 nan 0.000 0.492 381 Y N -0.272 120.078 120.300 0.084 0.000 2.609 381 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 381 Y C -0.152 175.845 175.900 0.162 0.000 1.129 381 Y CA -0.981 57.199 58.100 0.132 0.000 1.040 381 Y CB 1.270 39.834 38.460 0.173 0.000 1.310 381 Y HN 0.457 nan 8.280 nan 0.000 0.460 382 K N 1.092 121.682 120.400 0.317 0.000 2.203 382 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 382 K C -1.477 175.257 176.600 0.222 0.000 0.944 382 K CA -0.949 55.483 56.287 0.242 0.000 0.829 382 K CB 1.896 34.475 32.500 0.131 0.000 1.125 382 K HN 0.512 nan 8.250 nan 0.000 0.430 383 F N 1.969 121.798 119.950 -0.202 0.000 2.502 383 F HA 0.170 4.697 4.527 -0.000 0.000 0.371 383 F C 0.437 176.202 175.800 -0.059 0.000 1.083 383 F CA -0.564 57.251 58.000 -0.309 0.000 1.174 383 F CB 0.469 38.907 39.000 -0.936 0.000 1.096 383 F HN 0.626 nan 8.300 nan 0.000 0.545 384 A N 7.931 130.600 122.820 -0.252 0.000 2.640 384 A HA 0.402 4.721 4.320 -0.000 0.000 0.282 384 A C 0.060 177.451 177.584 -0.322 0.000 1.357 384 A CA -0.220 51.701 52.037 -0.193 0.000 0.946 384 A CB -1.073 17.916 19.000 -0.018 0.000 1.065 384 A HN 0.623 nan 8.150 nan 0.000 0.541 385 I N 1.196 121.338 120.570 -0.713 0.000 2.436 385 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 385 I C -0.044 176.003 176.117 -0.117 0.000 1.010 385 I CA -0.356 60.668 61.300 -0.460 0.000 1.098 385 I CB 2.231 39.842 38.000 -0.648 0.000 1.266 385 I HN 0.310 nan 8.210 nan 0.000 0.434 386 S N 4.401 120.080 115.700 -0.035 0.000 2.651 386 S HA 0.456 4.926 4.470 -0.000 0.000 0.279 386 S C -0.925 173.357 174.600 -0.531 0.000 1.148 386 S CA -0.908 57.140 58.200 -0.253 0.000 0.837 386 S CB 2.027 65.118 63.200 -0.181 0.000 1.138 386 S HN 0.644 nan 8.310 nan 0.000 0.478 387 Q N 0.478 119.699 119.800 -0.964 0.000 2.340 387 Q HA 0.553 4.893 4.340 -0.000 0.000 0.249 387 Q C -0.682 175.150 176.000 -0.280 0.000 0.957 387 Q CA -0.197 55.192 55.803 -0.691 0.000 0.882 387 Q CB 0.990 29.294 28.738 -0.723 0.000 1.235 387 Q HN 0.756 nan 8.270 nan 0.000 0.439 388 S N 0.738 116.344 115.700 -0.158 0.000 2.548 388 S HA 0.406 4.876 4.470 -0.000 0.000 0.286 388 S C -0.235 174.311 174.600 -0.090 0.000 1.098 388 S CA -0.223 57.913 58.200 -0.108 0.000 0.930 388 S CB 1.584 64.727 63.200 -0.094 0.000 1.070 388 S HN 0.710 nan 8.310 nan 0.000 0.480 389 S N 0.912 116.555 115.700 -0.095 0.000 2.629 389 S HA 0.144 4.614 4.470 -0.000 0.000 0.236 389 S C 0.705 175.206 174.600 -0.164 0.000 1.010 389 S CA 0.383 58.522 58.200 -0.102 0.000 0.981 389 S CB -0.087 63.077 63.200 -0.060 0.000 0.919 389 S HN 0.875 nan 8.310 nan 0.000 0.514 390 T N -1.735 112.720 114.554 -0.165 0.000 3.296 390 T HA 0.627 4.977 4.350 -0.000 0.000 0.285 390 T C 0.846 175.410 174.700 -0.227 0.000 1.014 390 T CA 0.068 62.052 62.100 -0.193 0.000 0.920 390 T CB 0.042 68.824 68.868 -0.144 0.000 1.143 390 T HN 1.272 nan 8.240 nan 0.000 0.522 391 G N 1.080 109.741 108.800 -0.232 0.000 2.631 391 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.504 391 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.504 391 G C -0.486 174.350 174.900 -0.107 0.000 1.306 391 G CA -0.659 44.332 45.100 -0.181 0.000 0.897 391 G HN 0.477 nan 8.290 nan 0.000 0.520 392 T N 0.120 114.638 114.554 -0.060 0.000 2.884 392 T HA 0.497 4.846 4.350 -0.000 0.000 0.298 392 T C 0.329 174.997 174.700 -0.053 0.000 0.998 392 T CA 0.115 62.197 62.100 -0.031 0.000 1.124 392 T CB 1.343 70.213 68.868 0.003 0.000 0.931 392 T HN 1.117 nan 8.240 nan 0.000 0.531 393 V N 5.157 125.047 119.914 -0.040 0.000 2.407 393 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 393 V C 0.000 176.097 176.094 0.004 0.000 1.018 393 V CA -0.722 61.559 62.300 -0.032 0.000 0.842 393 V CB 1.428 33.225 31.823 -0.044 0.000 0.996 393 V HN 0.899 nan 8.190 nan 0.000 0.426 394 M N 4.645 124.264 119.600 0.032 0.000 2.497 394 M HA 0.375 4.855 4.480 -0.000 0.000 0.336 394 M C 0.961 177.313 176.300 0.086 0.000 1.378 394 M CA 0.138 55.474 55.300 0.061 0.000 1.375 394 M CB 0.518 33.167 32.600 0.081 0.000 1.337 394 M HN 0.787 nan 8.290 nan 0.000 0.461 395 G N 1.124 109.966 108.800 0.070 0.000 2.510 395 G HA2 0.481 4.441 3.960 -0.000 0.000 0.280 395 G HA3 0.481 4.441 3.960 -0.000 0.000 0.280 395 G C 0.875 175.836 174.900 0.102 0.000 1.386 395 G CA -0.047 45.099 45.100 0.077 0.000 1.047 395 G HN 0.729 nan 8.290 nan 0.000 0.527 396 A N -1.103 121.780 122.820 0.105 0.000 1.940 396 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 396 A C 2.550 180.209 177.584 0.126 0.000 1.176 396 A CA 2.961 55.076 52.037 0.130 0.000 0.631 396 A CB -0.937 18.183 19.000 0.199 0.000 0.814 396 A HN 1.335 nan 8.150 nan 0.000 0.446 397 V N -2.463 117.519 119.914 0.114 0.000 2.759 397 V HA -0.130 3.989 4.120 -0.000 0.000 0.256 397 V C 1.997 178.160 176.094 0.114 0.000 1.080 397 V CA 1.498 63.862 62.300 0.106 0.000 1.101 397 V CB -0.799 31.081 31.823 0.094 0.000 0.698 397 V HN 0.411 nan 8.190 nan 0.000 0.477 398 I N -0.069 120.585 120.570 0.140 0.000 2.400 398 I HA -0.013 4.157 4.170 -0.000 0.000 0.248 398 I C 2.626 178.915 176.117 0.286 0.000 1.109 398 I CA 1.593 63.019 61.300 0.210 0.000 1.425 398 I CB -0.925 37.190 38.000 0.191 0.000 1.094 398 I HN 0.316 nan 8.210 nan 0.000 0.425 399 M N 0.285 120.017 119.600 0.219 0.000 2.279 399 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 399 M C 1.829 178.191 176.300 0.104 0.000 1.062 399 M CA 1.408 56.834 55.300 0.211 0.000 1.099 399 M CB -0.498 32.175 32.600 0.121 0.000 1.394 399 M HN 0.213 nan 8.290 nan 0.000 0.426 400 E N 0.090 120.313 120.200 0.037 0.000 2.333 400 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 400 E C 1.973 178.510 176.600 -0.104 0.000 1.007 400 E CA 0.840 57.220 56.400 -0.032 0.000 0.845 400 E CB -0.188 29.515 29.700 0.004 0.000 0.766 400 E HN 0.634 nan 8.360 nan 0.000 0.507 401 G N -0.149 108.497 108.800 -0.257 0.000 2.777 401 G HA2 0.075 4.035 3.960 -0.000 0.000 0.211 401 G HA3 0.075 4.035 3.960 -0.000 0.000 0.211 401 G C 0.156 174.382 174.900 -1.124 0.000 1.149 401 G CA -0.073 44.590 45.100 -0.729 0.000 0.785 401 G HN -0.006 nan 8.290 nan 0.000 0.536 402 F N -2.126 117.852 119.950 0.046 0.000 2.603 402 F HA 0.482 5.008 4.527 -0.000 0.000 0.317 402 F C -0.903 174.944 175.800 0.078 0.000 1.066 402 F CA -1.748 56.292 58.000 0.067 0.000 0.941 402 F CB 1.509 40.597 39.000 0.147 0.000 1.291 402 F HN -0.099 nan 8.300 nan 0.000 0.472 403 Y N 2.272 122.625 120.300 0.088 0.000 2.350 403 Y HA 0.635 5.184 4.550 -0.000 0.000 0.340 403 Y C -0.973 174.801 175.900 -0.211 0.000 1.006 403 Y CA -1.430 56.636 58.100 -0.056 0.000 1.166 403 Y CB 0.732 39.155 38.460 -0.061 0.000 1.168 403 Y HN 0.297 nan 8.280 nan 0.000 0.502 404 V N 7.448 127.075 119.914 -0.479 0.000 2.384 404 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 404 V C -0.667 174.855 176.094 -0.953 0.000 1.020 404 V CA -1.025 60.777 62.300 -0.829 0.000 0.850 404 V CB 1.412 32.810 31.823 -0.707 0.000 0.987 404 V HN 0.551 nan 8.190 nan 0.000 0.436 405 V N 5.605 124.879 119.914 -1.068 0.000 2.350 405 V HA 0.406 4.526 4.120 -0.000 0.000 0.276 405 V C -0.390 175.190 176.094 -0.857 0.000 1.028 405 V CA -0.291 61.512 62.300 -0.829 0.000 0.860 405 V CB 0.942 32.387 31.823 -0.630 0.000 0.990 405 V HN 0.712 nan 8.190 nan 0.000 0.453 406 F N 2.945 122.370 119.950 -0.875 0.000 2.451 406 F HA 0.278 4.804 4.527 -0.000 0.000 0.356 406 F C 0.776 176.208 175.800 -0.613 0.000 1.178 406 F CA -0.426 57.001 58.000 -0.955 0.000 1.210 406 F CB 0.440 38.332 39.000 -1.847 0.000 1.504 406 F HN 0.432 nan 8.300 nan 0.000 0.598 407 D N 3.049 123.322 120.400 -0.213 0.000 2.517 407 D HA 0.116 4.756 4.640 -0.000 0.000 0.220 407 D C 1.396 177.713 176.300 0.029 0.000 1.158 407 D CA 0.044 53.995 54.000 -0.081 0.000 0.992 407 D CB 0.290 41.052 40.800 -0.064 0.000 1.058 407 D HN 0.431 nan 8.370 nan 0.000 0.516 408 R N 1.776 122.326 120.500 0.083 0.000 2.081 408 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 408 R C 2.044 178.450 176.300 0.177 0.000 1.131 408 R CA 1.454 57.693 56.100 0.232 0.000 0.960 408 R CB -0.096 30.359 30.300 0.258 0.000 0.856 408 R HN 0.382 nan 8.270 nan 0.000 0.436 409 A N 1.159 124.052 122.820 0.121 0.000 1.978 409 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 409 A C 1.747 179.359 177.584 0.046 0.000 1.170 409 A CA 1.285 53.374 52.037 0.087 0.000 0.636 409 A CB -0.178 18.863 19.000 0.069 0.000 0.810 409 A HN 0.239 nan 8.150 nan 0.000 0.448 410 R N -1.596 118.912 120.500 0.015 0.000 2.509 410 R HA 0.201 4.540 4.340 -0.000 0.000 0.300 410 R C 0.014 176.313 176.300 -0.001 0.000 0.985 410 R CA 0.205 56.290 56.100 -0.026 0.000 1.092 410 R CB 0.123 30.357 30.300 -0.109 0.000 1.237 410 R HN 0.474 nan 8.270 nan 0.000 0.546 411 K N 2.182 122.616 120.400 0.057 0.000 3.278 411 K HA -0.238 4.082 4.320 -0.000 0.000 0.270 411 K C -1.117 175.539 176.600 0.093 0.000 0.955 411 K CA 0.833 57.177 56.287 0.094 0.000 0.723 411 K CB -0.666 31.868 32.500 0.058 0.000 1.382 411 K HN 0.457 nan 8.250 nan 0.000 0.461 412 R N 0.121 120.674 120.500 0.087 0.000 2.710 412 R HA 0.609 4.948 4.340 -0.000 0.000 0.270 412 R C -0.897 175.457 176.300 0.091 0.000 1.021 412 R CA -1.163 55.002 56.100 0.108 0.000 0.889 412 R CB 1.112 31.448 30.300 0.059 0.000 1.243 412 R HN 0.082 nan 8.270 nan 0.000 0.464 413 I N 1.276 121.900 120.570 0.091 0.000 2.406 413 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 413 I C 0.138 176.134 176.117 -0.203 0.000 0.999 413 I CA -0.944 60.232 61.300 -0.206 0.000 1.124 413 I CB 2.238 40.044 38.000 -0.323 0.000 1.289 413 I HN 0.874 nan 8.210 nan 0.000 0.441 414 G N 5.245 113.682 108.800 -0.605 0.000 2.389 414 G HA2 0.723 4.683 3.960 -0.000 0.000 0.328 414 G HA3 0.723 4.683 3.960 -0.000 0.000 0.328 414 G C -1.299 173.017 174.900 -0.975 0.000 1.133 414 G CA -0.227 44.249 45.100 -1.040 0.000 0.891 414 G HN 0.334 nan 8.290 nan 0.000 0.485 415 F N 0.350 119.944 119.950 -0.593 0.000 2.540 415 F HA 0.741 5.268 4.527 -0.000 0.000 0.317 415 F C 0.371 176.003 175.800 -0.280 0.000 1.104 415 F CA -0.646 57.129 58.000 -0.375 0.000 0.913 415 F CB 2.738 41.556 39.000 -0.303 0.000 1.170 415 F HN 0.719 nan 8.300 nan 0.000 0.450 416 A N 1.479 124.330 122.820 0.052 0.000 2.572 416 A HA 0.732 5.051 4.320 -0.000 0.000 0.295 416 A C -1.381 176.403 177.584 0.334 0.000 1.072 416 A CA -0.856 51.253 52.037 0.120 0.000 0.691 416 A CB 1.133 20.044 19.000 -0.149 0.000 1.291 416 A HN 0.472 nan 8.150 nan 0.000 0.404 417 V N 1.780 121.871 119.914 0.295 0.000 2.557 417 V HA 0.175 4.295 4.120 -0.000 0.000 0.301 417 V C 1.250 177.425 176.094 0.135 0.000 1.026 417 V CA 0.560 62.944 62.300 0.140 0.000 1.137 417 V CB 1.051 32.899 31.823 0.041 0.000 0.917 417 V HN 0.935 nan 8.190 nan 0.000 0.484 418 S N 4.174 119.886 115.700 0.021 0.000 2.549 418 S HA 0.348 4.818 4.470 -0.000 0.000 0.279 418 S C 1.294 175.996 174.600 0.170 0.000 1.321 418 S CA -0.157 58.108 58.200 0.108 0.000 1.054 418 S CB 1.171 64.399 63.200 0.046 0.000 0.899 418 S HN 1.004 nan 8.310 nan 0.000 0.497 419 A N 3.295 126.168 122.820 0.089 0.000 2.172 419 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 419 A C 1.740 179.346 177.584 0.036 0.000 1.154 419 A CA 1.120 53.188 52.037 0.051 0.000 0.701 419 A CB -1.046 17.943 19.000 -0.018 0.000 0.789 419 A HN 1.230 nan 8.150 nan 0.000 0.465 420 c N -0.864 117.760 118.600 0.040 0.000 2.994 420 c HA 0.398 4.967 4.570 -0.000 0.000 0.284 420 c C 0.708 174.797 174.090 -0.002 0.000 1.404 420 c CA -0.445 55.881 56.329 -0.004 0.000 1.775 420 c CB -1.887 40.610 42.510 -0.022 0.000 2.458 420 c HN 0.649 nan 8.230 nan 0.000 0.593 421 H N 0.307 119.347 119.070 -0.050 0.000 2.615 421 H HA 0.543 5.099 4.556 -0.000 0.000 0.363 421 H C -0.675 174.638 175.328 -0.024 0.000 1.148 421 H CA -0.265 55.733 56.048 -0.083 0.000 1.401 421 H CB 0.830 30.491 29.762 -0.169 0.000 1.461 421 H HN 0.154 nan 8.280 nan 0.000 0.588 422 V N 5.612 125.446 119.914 -0.134 0.000 2.530 422 V HA 0.186 4.306 4.120 -0.000 0.000 0.282 422 V C 0.654 176.596 176.094 -0.253 0.000 1.048 422 V CA -0.068 62.081 62.300 -0.252 0.000 0.997 422 V CB 0.311 32.011 31.823 -0.205 0.000 0.987 422 V HN 1.050 nan 8.190 nan 0.000 0.477 423 H N 2.562 121.399 119.070 -0.388 0.000 2.984 423 H HA 0.691 5.247 4.556 -0.000 0.000 0.277 423 H C -1.458 173.669 175.328 -0.335 0.000 1.502 423 H CA -0.866 54.978 56.048 -0.339 0.000 1.195 423 H CB 1.772 31.387 29.762 -0.244 0.000 1.866 423 H HN 0.630 nan 8.280 nan 0.000 0.594 424 D N -1.235 119.086 120.400 -0.132 0.000 2.687 424 D HA 0.086 4.726 4.640 -0.000 0.000 0.264 424 D C 1.013 177.291 176.300 -0.036 0.000 1.091 424 D CA -0.592 53.313 54.000 -0.158 0.000 1.123 424 D CB 0.941 41.677 40.800 -0.107 0.000 1.407 424 D HN 0.572 nan 8.370 nan 0.000 0.591 425 E N -0.222 119.834 120.200 -0.241 0.000 2.418 425 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 425 E C 0.871 177.194 176.600 -0.461 0.000 1.026 425 E CA 0.820 56.981 56.400 -0.397 0.000 0.862 425 E CB -0.537 28.793 29.700 -0.617 0.000 0.799 425 E HN 0.592 nan 8.360 nan 0.000 0.518 426 F N 0.580 120.566 119.950 0.060 0.000 2.694 426 F HA 0.342 4.869 4.527 -0.000 0.000 0.292 426 F C 1.232 177.061 175.800 0.048 0.000 1.121 426 F CA -0.239 57.792 58.000 0.051 0.000 1.352 426 F CB 0.542 39.575 39.000 0.054 0.000 1.107 426 F HN -0.225 nan 8.300 nan 0.000 0.597 427 R N -0.726 119.891 120.500 0.196 0.000 2.771 427 R HA 0.573 4.913 4.340 -0.000 0.000 0.274 427 R C -0.969 175.376 176.300 0.074 0.000 0.987 427 R CA -0.597 55.579 56.100 0.126 0.000 0.908 427 R CB 2.250 32.630 30.300 0.133 0.000 1.213 427 R HN -0.187 nan 8.270 nan 0.000 0.468 428 T N -0.079 114.496 114.554 0.035 0.000 2.896 428 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 428 T C -0.767 173.946 174.700 0.021 0.000 1.108 428 T CA -0.420 61.695 62.100 0.025 0.000 1.004 428 T CB 1.586 70.393 68.868 -0.102 0.000 1.159 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.713 124.487 122.820 -0.076 0.000 2.386 429 A HA 0.780 5.100 4.320 -0.000 0.000 0.246 429 A C 0.378 177.873 177.584 -0.148 0.000 1.089 429 A CA 0.140 52.024 52.037 -0.256 0.000 0.790 429 A CB -0.322 18.214 19.000 -0.774 0.000 1.042 429 A HN 1.495 nan 8.150 nan 0.000 0.497 430 A N -0.227 122.611 122.820 0.029 0.000 2.587 430 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 430 A C -1.318 176.355 177.584 0.150 0.000 1.087 430 A CA -0.406 51.675 52.037 0.072 0.000 0.692 430 A CB 1.499 20.516 19.000 0.029 0.000 1.291 430 A HN 1.418 nan 8.150 nan 0.000 0.407 431 V N 1.655 121.629 119.914 0.100 0.000 2.488 431 V HA 0.528 4.647 4.120 -0.000 0.000 0.293 431 V C -0.646 175.401 176.094 -0.078 0.000 1.027 431 V CA -0.294 62.022 62.300 0.025 0.000 0.862 431 V CB 1.269 33.171 31.823 0.132 0.000 1.008 431 V HN 0.949 nan 8.190 nan 0.000 0.428 432 E N 2.443 122.495 120.200 -0.247 0.000 2.340 432 E HA 0.854 5.204 4.350 -0.000 0.000 0.273 432 E C -0.121 176.083 176.600 -0.659 0.000 0.891 432 E CA -0.745 55.467 56.400 -0.314 0.000 0.757 432 E CB 3.037 32.694 29.700 -0.071 0.000 1.231 432 E HN 0.866 nan 8.360 nan 0.000 0.439 433 G N 1.573 109.832 108.800 -0.902 0.000 2.495 433 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 433 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 433 G C -2.987 171.560 174.900 -0.590 0.000 1.397 433 G CA -0.736 43.638 45.100 -1.210 0.000 0.790 433 G HN 0.378 nan 8.290 nan 0.000 0.486 434 P HA 0.777 nan 4.420 nan 0.000 0.285 434 P C -1.629 175.322 177.300 -0.582 0.000 1.280 434 P CA -0.623 62.275 63.100 -0.336 0.000 0.862 434 P CB 1.795 33.577 31.700 0.137 0.000 1.153 435 F N -0.916 119.057 119.950 0.039 0.000 2.540 435 F HA 0.278 4.805 4.527 -0.000 0.000 0.317 435 F C 0.255 176.095 175.800 0.067 0.000 1.104 435 F CA -1.139 56.900 58.000 0.065 0.000 0.913 435 F CB 1.980 41.053 39.000 0.122 0.000 1.170 435 F HN -0.072 nan 8.300 nan 0.000 0.450 436 V N 2.479 122.521 119.914 0.213 0.000 2.470 436 V HA 0.291 4.411 4.120 -0.000 0.000 0.276 436 V C -0.112 176.054 176.094 0.120 0.000 1.040 436 V CA 0.247 62.629 62.300 0.136 0.000 1.008 436 V CB 0.542 32.420 31.823 0.092 0.000 0.990 436 V HN 0.823 nan 8.190 nan 0.000 0.477 437 T N 6.747 121.361 114.554 0.100 0.000 2.928 437 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 437 T C -0.416 174.312 174.700 0.046 0.000 1.000 437 T CA -0.449 61.685 62.100 0.057 0.000 0.989 437 T CB 1.167 70.070 68.868 0.058 0.000 1.005 437 T HN 0.319 nan 8.240 nan 0.000 0.442 438 L N 2.105 123.343 121.223 0.025 0.000 2.375 438 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 438 L C 0.274 177.154 176.870 0.017 0.000 1.058 438 L CA -0.832 54.022 54.840 0.023 0.000 0.803 438 L CB 0.517 42.585 42.059 0.015 0.000 1.212 438 L HN 0.687 nan 8.230 nan 0.000 0.451 439 D N 1.612 122.024 120.400 0.019 0.000 2.701 439 D HA -0.230 4.410 4.640 -0.000 0.000 0.235 439 D C 1.119 177.431 176.300 0.021 0.000 1.155 439 D CA 0.822 54.831 54.000 0.016 0.000 0.649 439 D CB -0.462 40.342 40.800 0.007 0.000 1.050 439 D HN 0.589 nan 8.370 nan 0.000 0.425 440 M N -0.502 119.116 119.600 0.031 0.000 2.374 440 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 440 M C 1.924 178.249 176.300 0.043 0.000 1.067 440 M CA 1.269 56.592 55.300 0.038 0.000 1.103 440 M CB -0.110 32.519 32.600 0.048 0.000 1.402 440 M HN 0.058 nan 8.290 nan 0.000 0.444 441 E N 0.470 120.693 120.200 0.038 0.000 2.338 441 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 441 E C 0.972 177.593 176.600 0.035 0.000 1.007 441 E CA 0.591 57.015 56.400 0.039 0.000 0.849 441 E CB -0.073 29.645 29.700 0.030 0.000 0.774 441 E HN 0.504 nan 8.360 nan 0.000 0.506 442 D N -0.036 120.379 120.400 0.026 0.000 2.363 442 D HA -0.051 4.588 4.640 -0.000 0.000 0.220 442 D C 1.266 177.586 176.300 0.032 0.000 0.994 442 D CA 0.436 54.448 54.000 0.020 0.000 0.890 442 D CB 0.038 40.842 40.800 0.006 0.000 0.906 442 D HN 0.243 nan 8.370 nan 0.000 0.530 443 c N 0.705 119.332 118.600 0.045 0.000 2.514 443 c HA 0.214 4.784 4.570 -0.000 0.000 0.271 443 c C 1.639 175.790 174.090 0.103 0.000 1.399 443 c CA -0.445 55.920 56.329 0.060 0.000 1.765 443 c CB -0.772 41.780 42.510 0.070 0.000 1.893 443 c HN 0.198 nan 8.230 nan 0.000 0.531 444 G N -0.891 107.971 108.800 0.103 0.000 2.467 444 G HA2 0.399 4.359 3.960 -0.000 0.000 0.257 444 G HA3 0.399 4.359 3.960 -0.000 0.000 0.257 444 G C -1.081 173.925 174.900 0.177 0.000 1.227 444 G CA 0.051 45.234 45.100 0.139 0.000 0.835 444 G HN 0.390 nan 8.290 nan 0.000 0.556 445 Y N 2.195 122.553 120.300 0.097 0.000 2.323 445 Y HA 0.409 4.958 4.550 -0.000 0.000 0.331 445 Y C 0.254 176.209 175.900 0.092 0.000 1.092 445 Y CA -0.945 57.222 58.100 0.111 0.000 1.150 445 Y CB 1.000 39.572 38.460 0.186 0.000 1.200 445 Y HN 0.486 nan 8.280 nan 0.000 0.472 446 N N 0.000 118.320 118.700 -0.634 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.773 53.050 -0.462 0.000 0.885 446 N CB 0.000 38.331 38.487 -0.260 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667