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 2qp8_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 0.000 174.888 174.900 -0.019 0.000 0.946 58 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 59 S N -0.221 115.338 115.700 -0.234 0.000 2.614 59 S HA 0.756 5.226 4.470 -0.000 0.000 0.288 59 S C -1.254 173.104 174.600 -0.402 0.000 1.137 59 S CA -0.765 57.353 58.200 -0.138 0.000 0.992 59 S CB 1.395 64.521 63.200 -0.123 0.000 1.026 59 S HN 0.185 nan 8.310 nan 0.000 0.486 60 F N 2.328 122.314 119.950 0.061 0.000 2.523 60 F HA 0.350 4.877 4.527 -0.000 0.000 0.322 60 F C 1.151 176.986 175.800 0.058 0.000 1.361 60 F CA -0.976 57.066 58.000 0.069 0.000 1.151 60 F CB 0.742 39.802 39.000 0.100 0.000 1.391 60 F HN 0.480 nan 8.300 nan 0.000 0.566 61 V N 0.652 120.637 119.914 0.118 0.000 2.546 61 V HA -0.281 3.839 4.120 -0.000 0.000 0.254 61 V C 2.466 178.628 176.094 0.114 0.000 1.076 61 V CA 2.214 64.569 62.300 0.092 0.000 1.087 61 V CB -0.360 31.488 31.823 0.042 0.000 0.674 61 V HN 0.610 nan 8.190 nan 0.000 0.470 62 E N 0.064 120.349 120.200 0.141 0.000 2.338 62 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 62 E C 1.797 178.506 176.600 0.181 0.000 1.007 62 E CA 1.340 57.833 56.400 0.155 0.000 0.849 62 E CB -0.294 29.493 29.700 0.145 0.000 0.774 62 E HN 0.612 nan 8.360 nan 0.000 0.506 63 M N 0.520 120.233 119.600 0.190 0.000 2.421 63 M HA 0.157 4.636 4.480 -0.000 0.000 0.258 63 M C 0.309 176.677 176.300 0.114 0.000 1.122 63 M CA -0.136 55.261 55.300 0.162 0.000 1.078 63 M CB 1.295 33.991 32.600 0.159 0.000 1.380 63 M HN -0.217 nan 8.290 nan 0.000 0.499 64 V N 2.975 122.955 119.914 0.111 0.000 2.673 64 V HA -0.089 4.031 4.120 -0.000 0.000 0.303 64 V C 0.170 176.274 176.094 0.016 0.000 1.046 64 V CA 0.722 63.060 62.300 0.063 0.000 1.126 64 V CB 0.185 32.044 31.823 0.060 0.000 0.934 64 V HN 0.555 nan 8.190 nan 0.000 0.487 65 D N 2.709 123.107 120.400 -0.004 0.000 2.981 65 D HA -0.168 4.472 4.640 -0.000 0.000 0.223 65 D C 0.863 177.125 176.300 -0.064 0.000 1.151 65 D CA 1.215 55.195 54.000 -0.034 0.000 0.827 65 D CB -1.168 39.608 40.800 -0.040 0.000 1.101 65 D HN 0.924 nan 8.370 nan 0.000 0.426 66 N N 0.054 118.731 118.700 -0.038 0.000 2.398 66 N HA -0.009 4.731 4.740 -0.000 0.000 0.188 66 N C 0.451 175.936 175.510 -0.041 0.000 1.122 66 N CA 0.179 53.202 53.050 -0.044 0.000 0.866 66 N CB 0.176 38.694 38.487 0.051 0.000 0.970 66 N HN 0.345 nan 8.380 nan 0.000 0.462 67 L N 0.102 121.291 121.223 -0.057 0.000 2.334 67 L HA 0.547 4.886 4.340 -0.000 0.000 0.272 67 L C 0.357 177.132 176.870 -0.157 0.000 1.020 67 L CA -0.875 53.909 54.840 -0.092 0.000 0.812 67 L CB 1.516 43.559 42.059 -0.026 0.000 1.264 67 L HN -0.068 nan 8.230 nan 0.000 0.439 68 R N 0.174 120.435 120.500 -0.397 0.000 2.836 68 R HA 0.836 5.176 4.340 -0.000 0.000 0.269 68 R C -0.478 175.475 176.300 -0.578 0.000 1.010 68 R CA -0.492 55.316 56.100 -0.487 0.000 0.930 68 R CB 2.291 32.270 30.300 -0.535 0.000 1.218 68 R HN 0.865 nan 8.270 nan 0.000 0.473 69 G N 0.892 109.504 108.800 -0.314 0.000 2.318 69 G HA2 0.014 3.974 3.960 -0.000 0.000 0.367 69 G HA3 0.014 3.974 3.960 -0.000 0.000 0.367 69 G C -1.790 172.766 174.900 -0.572 0.000 1.260 69 G CA -0.523 44.384 45.100 -0.322 0.000 1.055 69 G HN 0.694 nan 8.290 nan 0.000 0.484 70 K N -2.307 117.616 120.400 -0.795 0.000 2.579 70 K HA 0.694 5.014 4.320 -0.000 0.000 0.284 70 K C 1.228 177.524 176.600 -0.506 0.000 0.990 70 K CA 0.107 56.026 56.287 -0.614 0.000 0.880 70 K CB 1.241 33.609 32.500 -0.219 0.000 1.488 70 K HN 1.338 nan 8.250 nan 0.000 0.425 71 S N 0.180 115.809 115.700 -0.118 0.000 2.374 71 S HA -0.159 4.310 4.470 -0.000 0.000 0.227 71 S C 1.887 176.498 174.600 0.019 0.000 1.037 71 S CA 1.451 59.692 58.200 0.069 0.000 1.024 71 S CB -0.970 62.317 63.200 0.146 0.000 0.861 71 S HN 0.829 nan 8.310 nan 0.000 0.456 72 G N 0.477 109.273 108.800 -0.007 0.000 2.471 72 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 72 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 72 G C 1.377 176.284 174.900 0.012 0.000 1.125 72 G CA 0.523 45.627 45.100 0.006 0.000 0.775 72 G HN 0.664 nan 8.290 nan 0.000 0.548 73 Q N -0.944 118.859 119.800 0.003 0.000 2.164 73 Q HA 0.388 4.727 4.340 -0.000 0.000 0.226 73 Q C 0.702 176.843 176.000 0.235 0.000 0.813 73 Q CA 0.139 55.992 55.803 0.084 0.000 0.978 73 Q CB 1.746 30.506 28.738 0.037 0.000 1.149 73 Q HN 0.434 nan 8.270 nan 0.000 0.489 74 G N 0.787 109.627 108.800 0.068 0.000 2.690 74 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 74 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 74 G C -1.332 173.517 174.900 -0.085 0.000 1.277 74 G CA -0.966 44.159 45.100 0.042 0.000 0.799 74 G HN 0.128 nan 8.290 nan 0.000 0.613 75 Y N 0.300 120.615 120.300 0.025 0.000 2.342 75 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 75 Y C 0.728 176.614 175.900 -0.023 0.000 1.067 75 Y CA -0.121 57.965 58.100 -0.023 0.000 1.128 75 Y CB 1.719 40.140 38.460 -0.064 0.000 1.200 75 Y HN 0.809 nan 8.280 nan 0.000 0.464 76 Y N 0.191 120.536 120.300 0.075 0.000 2.576 76 Y HA 0.831 5.381 4.550 -0.000 0.000 0.346 76 Y C -1.784 174.142 175.900 0.043 0.000 1.018 76 Y CA -1.700 56.403 58.100 0.004 0.000 1.050 76 Y CB 1.040 39.526 38.460 0.043 0.000 1.280 76 Y HN 0.415 nan 8.280 nan 0.000 0.474 77 V N 1.781 121.811 119.914 0.195 0.000 2.823 77 V HA 0.394 4.514 4.120 -0.000 0.000 0.312 77 V C -0.762 175.444 176.094 0.186 0.000 1.072 77 V CA -0.834 61.537 62.300 0.118 0.000 0.937 77 V CB 1.800 33.636 31.823 0.022 0.000 1.013 77 V HN 0.986 nan 8.190 nan 0.000 0.430 78 E N 5.240 125.551 120.200 0.185 0.000 2.338 78 E HA 0.471 4.821 4.350 -0.000 0.000 0.272 78 E C -0.834 175.810 176.600 0.074 0.000 1.029 78 E CA -0.208 56.291 56.400 0.164 0.000 0.872 78 E CB 0.873 30.692 29.700 0.198 0.000 1.015 78 E HN 0.672 nan 8.360 nan 0.000 0.417 79 M N 2.001 121.628 119.600 0.046 0.000 2.631 79 M HA 0.330 4.809 4.480 -0.000 0.000 0.288 79 M C -0.707 175.600 176.300 0.011 0.000 1.260 79 M CA -0.952 54.345 55.300 -0.005 0.000 0.842 79 M CB 2.493 35.061 32.600 -0.052 0.000 1.743 79 M HN 0.545 nan 8.290 nan 0.000 0.461 80 T N -0.348 114.208 114.554 0.003 0.000 2.863 80 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 80 T C -0.686 174.024 174.700 0.017 0.000 1.009 80 T CA -0.812 61.294 62.100 0.011 0.000 0.989 80 T CB 1.538 70.413 68.868 0.011 0.000 1.004 80 T HN 0.683 nan 8.240 nan 0.000 0.455 81 V N -0.849 119.064 119.914 -0.003 0.000 2.709 81 V HA 0.981 5.100 4.120 -0.000 0.000 0.308 81 V C 0.423 176.546 176.094 0.047 0.000 1.062 81 V CA 0.188 62.470 62.300 -0.031 0.000 0.901 81 V CB 0.605 32.264 31.823 -0.275 0.000 1.003 81 V HN 2.001 nan 8.190 nan 0.000 0.425 82 G N 3.268 112.132 108.800 0.107 0.000 2.757 82 G HA2 0.136 4.096 3.960 -0.000 0.000 0.638 82 G HA3 0.136 4.096 3.960 -0.000 0.000 0.638 82 G C -0.390 174.578 174.900 0.112 0.000 1.344 82 G CA -0.295 44.907 45.100 0.171 0.000 0.855 82 G HN 1.833 nan 8.290 nan 0.000 0.537 83 S N 2.358 118.124 115.700 0.109 0.000 2.733 83 S HA 0.688 5.158 4.470 -0.000 0.000 0.294 83 S C -2.127 172.509 174.600 0.061 0.000 1.149 83 S CA -0.430 57.814 58.200 0.073 0.000 1.034 83 S CB 2.789 66.030 63.200 0.068 0.000 1.015 83 S HN 0.829 nan 8.310 nan 0.000 0.486 84 P HA 0.267 nan 4.420 nan 0.000 0.272 84 P C -2.896 174.431 177.300 0.044 0.000 1.230 84 P CA -1.490 61.632 63.100 0.037 0.000 0.788 84 P CB -0.587 31.127 31.700 0.024 0.000 0.949 85 P HA 0.087 nan 4.420 nan 0.000 0.264 85 P C -0.487 176.832 177.300 0.033 0.000 1.193 85 P CA 0.749 63.871 63.100 0.037 0.000 0.763 85 P CB 0.140 31.855 31.700 0.025 0.000 0.810 86 Q N 1.728 121.552 119.800 0.040 0.000 2.347 86 Q HA 0.280 4.620 4.340 -0.000 0.000 0.262 86 Q C -0.345 175.663 176.000 0.014 0.000 0.980 86 Q CA -0.428 55.393 55.803 0.030 0.000 0.867 86 Q CB 1.017 29.796 28.738 0.069 0.000 1.242 86 Q HN 0.351 nan 8.270 nan 0.000 0.453 87 T N 3.961 118.522 114.554 0.010 0.000 2.794 87 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 87 T C -0.188 174.515 174.700 0.005 0.000 0.949 87 T CA -0.061 62.048 62.100 0.015 0.000 1.101 87 T CB 0.222 69.107 68.868 0.027 0.000 0.905 87 T HN 0.337 nan 8.240 nan 0.000 0.516 88 L N 3.478 124.710 121.223 0.015 0.000 2.445 88 L HA 0.453 4.793 4.340 -0.000 0.000 0.262 88 L C -0.163 176.736 176.870 0.048 0.000 0.974 88 L CA -1.018 53.826 54.840 0.007 0.000 0.822 88 L CB 2.297 44.353 42.059 -0.004 0.000 1.339 88 L HN 0.567 nan 8.230 nan 0.000 0.409 89 N N 2.787 121.508 118.700 0.035 0.000 2.455 89 N HA 0.550 5.290 4.740 -0.000 0.000 0.280 89 N C -1.166 174.412 175.510 0.114 0.000 1.055 89 N CA -0.566 52.531 53.050 0.078 0.000 0.961 89 N CB 1.436 39.843 38.487 -0.133 0.000 1.121 89 N HN 0.250 nan 8.380 nan 0.000 0.476 90 I N 2.906 123.569 120.570 0.154 0.000 2.447 90 I HA 0.194 4.364 4.170 -0.000 0.000 0.287 90 I C -0.257 175.843 176.117 -0.029 0.000 1.023 90 I CA -0.831 60.520 61.300 0.085 0.000 1.083 90 I CB 1.398 39.451 38.000 0.089 0.000 1.245 90 I HN 0.437 nan 8.210 nan 0.000 0.434 91 L N 7.787 128.809 121.223 -0.336 0.000 2.559 91 L HA 0.095 4.435 4.340 -0.000 0.000 0.274 91 L C -0.127 176.568 176.870 -0.292 0.000 1.205 91 L CA 0.477 54.959 54.840 -0.596 0.000 0.907 91 L CB 0.561 41.835 42.059 -1.309 0.000 1.153 91 L HN 0.337 nan 8.230 nan 0.000 0.490 92 V N 5.325 125.128 119.914 -0.184 0.000 2.405 92 V HA 0.197 4.317 4.120 -0.000 0.000 0.264 92 V C -0.188 175.817 176.094 -0.147 0.000 1.048 92 V CA -0.235 61.970 62.300 -0.159 0.000 0.966 92 V CB 0.767 32.519 31.823 -0.120 0.000 1.015 92 V HN 0.784 nan 8.190 nan 0.000 0.477 93 D N 3.386 123.704 120.400 -0.138 0.000 2.440 93 D HA 0.223 4.862 4.640 -0.000 0.000 0.252 93 D C 1.115 177.395 176.300 -0.033 0.000 1.180 93 D CA -0.229 53.730 54.000 -0.068 0.000 0.894 93 D CB 1.702 42.484 40.800 -0.031 0.000 1.111 93 D HN 0.581 nan 8.370 nan 0.000 0.544 94 T N -0.151 114.385 114.554 -0.030 0.000 3.160 94 T HA 0.136 4.486 4.350 -0.000 0.000 0.257 94 T C 1.469 176.306 174.700 0.227 0.000 1.147 94 T CA 0.279 62.408 62.100 0.048 0.000 1.064 94 T CB 0.168 68.952 68.868 -0.141 0.000 0.949 94 T HN 0.294 nan 8.240 nan 0.000 0.526 95 G N 0.800 109.707 108.800 0.177 0.000 3.337 95 G HA2 0.460 4.420 3.960 -0.000 0.000 0.246 95 G HA3 0.460 4.420 3.960 -0.000 0.000 0.246 95 G C 0.234 175.281 174.900 0.244 0.000 1.131 95 G CA 0.084 45.331 45.100 0.245 0.000 0.773 95 G HN 0.774 nan 8.290 nan 0.000 0.544 96 S N -2.108 113.690 115.700 0.163 0.000 2.688 96 S HA 0.625 5.095 4.470 -0.000 0.000 0.275 96 S C -0.109 174.533 174.600 0.069 0.000 1.175 96 S CA -0.303 57.972 58.200 0.124 0.000 0.818 96 S CB 1.686 65.069 63.200 0.305 0.000 1.157 96 S HN -0.061 nan 8.310 nan 0.000 0.482 97 S N 0.151 115.882 115.700 0.051 0.000 2.900 97 S HA 0.384 4.854 4.470 -0.000 0.000 0.253 97 S C -0.577 174.100 174.600 0.128 0.000 1.029 97 S CA -0.438 57.796 58.200 0.057 0.000 1.096 97 S CB -0.351 62.851 63.200 0.004 0.000 1.067 97 S HN 0.671 nan 8.310 nan 0.000 0.610 98 N N 1.272 120.087 118.700 0.192 0.000 2.430 98 N HA 0.469 5.209 4.740 -0.000 0.000 0.292 98 N C -1.262 174.465 175.510 0.362 0.000 1.051 98 N CA -0.425 52.793 53.050 0.280 0.000 0.917 98 N CB 1.043 39.735 38.487 0.342 0.000 1.164 98 N HN 0.280 nan 8.380 nan 0.000 0.484 99 F N 1.911 121.952 119.950 0.151 0.000 2.405 99 F HA 0.687 5.214 4.527 -0.000 0.000 0.355 99 F C -0.419 175.402 175.800 0.035 0.000 1.121 99 F CA -0.610 57.431 58.000 0.069 0.000 1.112 99 F CB 0.407 39.439 39.000 0.054 0.000 1.126 99 F HN 0.475 nan 8.300 nan 0.000 0.481 100 A N 5.613 128.269 122.820 -0.273 0.000 2.549 100 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 100 A C -1.556 175.731 177.584 -0.496 0.000 1.061 100 A CA -0.526 51.194 52.037 -0.528 0.000 0.690 100 A CB 1.708 20.234 19.000 -0.790 0.000 1.287 100 A HN 1.042 nan 8.150 nan 0.000 0.402 101 V N -0.557 119.084 119.914 -0.455 0.000 2.841 101 V HA 0.907 5.026 4.120 -0.000 0.000 0.310 101 V C 0.394 176.460 176.094 -0.047 0.000 1.090 101 V CA -0.232 61.945 62.300 -0.205 0.000 0.930 101 V CB 1.211 32.865 31.823 -0.281 0.000 1.014 101 V HN 1.847 nan 8.190 nan 0.000 0.425 102 G N 1.981 110.851 108.800 0.116 0.000 2.265 102 G HA2 0.492 4.452 3.960 -0.000 0.000 0.240 102 G HA3 0.492 4.452 3.960 -0.000 0.000 0.240 102 G C 0.582 175.528 174.900 0.077 0.000 1.270 102 G CA 0.238 45.385 45.100 0.079 0.000 0.901 102 G HN 2.006 nan 8.290 nan 0.000 0.507 103 A N 1.390 124.215 122.820 0.009 0.000 2.635 103 A HA 0.787 5.107 4.320 -0.000 0.000 0.279 103 A C 0.717 178.207 177.584 -0.156 0.000 1.122 103 A CA 0.839 52.911 52.037 0.058 0.000 0.965 103 A CB 0.178 19.187 19.000 0.014 0.000 1.221 103 A HN 1.928 nan 8.150 nan 0.000 0.566 104 A N -0.219 122.277 122.820 -0.540 0.000 2.612 104 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 104 A C -3.266 173.727 177.584 -0.985 0.000 1.075 104 A CA -1.345 50.225 52.037 -0.779 0.000 0.680 104 A CB 0.350 19.166 19.000 -0.307 0.000 1.279 104 A HN -0.001 nan 8.150 nan 0.000 0.411 105 P HA 0.181 nan 4.420 nan 0.000 0.264 105 P C -0.895 176.267 177.300 -0.230 0.000 1.183 105 P CA 0.854 63.686 63.100 -0.448 0.000 0.763 105 P CB 0.128 31.695 31.700 -0.221 0.000 0.807 106 H N 4.745 123.656 119.070 -0.265 0.000 2.954 106 H HA 0.173 4.729 4.556 -0.000 0.000 0.361 106 H C -2.038 173.178 175.328 -0.187 0.000 1.122 106 H CA -1.944 53.961 56.048 -0.237 0.000 1.217 106 H CB 2.358 31.940 29.762 -0.300 0.000 1.776 106 H HN 0.255 nan 8.280 nan 0.000 0.533 107 P HA -0.106 nan 4.420 nan 0.000 0.223 107 P C 0.842 178.285 177.300 0.237 0.000 1.144 107 P CA 1.122 64.137 63.100 -0.142 0.000 0.783 107 P CB -0.049 31.495 31.700 -0.259 0.000 0.771 108 F N -0.905 119.190 119.950 0.242 0.000 2.727 108 F HA 0.231 4.758 4.527 -0.001 0.000 0.302 108 F C 1.224 176.981 175.800 -0.073 0.000 1.097 108 F CA -0.644 57.405 58.000 0.082 0.000 1.330 108 F CB 0.313 39.355 39.000 0.070 0.000 1.084 108 F HN -0.246 nan 8.300 nan 0.000 0.578 109 L N 1.397 122.664 121.223 0.073 0.000 2.307 109 L HA 0.243 4.583 4.340 -0.000 0.000 0.284 109 L C 1.059 177.942 176.870 0.022 0.000 1.023 109 L CA -0.603 54.174 54.840 -0.105 0.000 0.810 109 L CB 1.125 43.018 42.059 -0.277 0.000 1.231 109 L HN 0.178 nan 8.230 nan 0.000 0.423 110 H N 2.653 121.709 119.070 -0.023 0.000 2.652 110 H HA 0.271 4.827 4.556 -0.000 0.000 0.274 110 H C -0.126 175.207 175.328 0.008 0.000 1.021 110 H CA -0.514 55.535 56.048 0.002 0.000 1.187 110 H CB 0.641 30.393 29.762 -0.017 0.000 1.505 110 H HN 0.672 nan 8.280 nan 0.000 0.530 111 R N -0.134 120.229 120.500 -0.229 0.000 2.663 111 R HA 0.445 4.785 4.340 -0.000 0.000 0.267 111 R C -2.056 174.220 176.300 -0.039 0.000 1.038 111 R CA -0.998 55.002 56.100 -0.168 0.000 0.886 111 R CB 1.440 31.606 30.300 -0.224 0.000 1.249 111 R HN 0.108 nan 8.270 nan 0.000 0.463 112 Y N -1.430 118.803 120.300 -0.113 0.000 2.656 112 Y HA 0.475 5.025 4.550 -0.000 0.000 0.334 112 Y C -1.653 174.255 175.900 0.014 0.000 1.179 112 Y CA -1.720 56.334 58.100 -0.077 0.000 1.050 112 Y CB 0.721 39.122 38.460 -0.098 0.000 1.308 112 Y HN 0.598 nan 8.280 nan 0.000 0.456 113 Y N 2.967 123.306 120.300 0.064 0.000 2.569 113 Y HA 0.285 4.835 4.550 -0.000 0.000 0.332 113 Y C -0.492 175.404 175.900 -0.006 0.000 1.120 113 Y CA -0.541 57.545 58.100 -0.024 0.000 1.416 113 Y CB 0.737 39.167 38.460 -0.050 0.000 1.210 113 Y HN 0.690 nan 8.280 nan 0.000 0.528 114 Q N 7.378 127.078 119.800 -0.168 0.000 2.509 114 Q HA 0.275 4.614 4.340 -0.000 0.000 0.236 114 Q C 0.971 176.665 176.000 -0.510 0.000 1.073 114 Q CA -0.457 55.163 55.803 -0.304 0.000 0.867 114 Q CB 1.002 29.603 28.738 -0.229 0.000 1.181 114 Q HN 0.805 nan 8.270 nan 0.000 0.526 115 R N 1.165 121.160 120.500 -0.842 0.000 2.105 115 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 115 R C 2.027 178.006 176.300 -0.535 0.000 1.135 115 R CA 1.518 57.020 56.100 -0.997 0.000 0.967 115 R CB 0.086 29.561 30.300 -1.376 0.000 0.861 115 R HN 0.578 nan 8.270 nan 0.000 0.442 116 Q N 0.999 120.592 119.800 -0.345 0.000 2.437 116 Q HA -0.107 4.233 4.340 -0.000 0.000 0.210 116 Q C 1.408 177.348 176.000 -0.100 0.000 0.972 116 Q CA 1.352 57.054 55.803 -0.168 0.000 0.903 116 Q CB -0.066 28.603 28.738 -0.116 0.000 0.967 116 Q HN 0.437 nan 8.270 nan 0.000 0.486 117 L N 0.459 121.613 121.223 -0.116 0.000 2.640 117 L HA 0.274 4.614 4.340 -0.000 0.000 0.230 117 L C 0.734 177.598 176.870 -0.009 0.000 1.123 117 L CA -0.189 54.617 54.840 -0.056 0.000 0.900 117 L CB 0.456 42.476 42.059 -0.064 0.000 1.146 117 L HN -0.020 nan 8.230 nan 0.000 0.484 118 S N -0.318 115.384 115.700 0.004 0.000 2.438 118 S HA 0.175 4.645 4.470 -0.000 0.000 0.316 118 S C 1.219 175.891 174.600 0.119 0.000 1.084 118 S CA -0.466 57.789 58.200 0.091 0.000 1.107 118 S CB 1.210 64.519 63.200 0.182 0.000 0.981 118 S HN 0.313 nan 8.310 nan 0.000 0.466 119 S N 2.985 118.742 115.700 0.094 0.000 2.481 119 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 119 S C 1.415 176.075 174.600 0.100 0.000 0.996 119 S CA 1.057 59.308 58.200 0.085 0.000 0.942 119 S CB -0.645 62.589 63.200 0.057 0.000 0.768 119 S HN 0.845 nan 8.310 nan 0.000 0.520 120 T N -2.521 112.108 114.554 0.125 0.000 3.069 120 T HA 0.223 4.573 4.350 -0.000 0.000 0.252 120 T C 0.240 175.031 174.700 0.152 0.000 1.053 120 T CA -0.622 61.547 62.100 0.115 0.000 0.964 120 T CB -0.702 68.225 68.868 0.099 0.000 1.005 120 T HN 0.400 nan 8.240 nan 0.000 0.532 121 Y N 3.375 123.724 120.300 0.082 0.000 2.620 121 Y HA 0.345 4.895 4.550 -0.000 0.000 0.330 121 Y C 0.127 176.065 175.900 0.062 0.000 1.186 121 Y CA -0.935 57.220 58.100 0.091 0.000 1.467 121 Y CB 0.312 38.804 38.460 0.055 0.000 1.262 121 Y HN 0.078 nan 8.280 nan 0.000 0.550 122 R N 4.886 124.983 120.500 -0.671 0.000 2.476 122 R HA 0.176 4.516 4.340 -0.000 0.000 0.305 122 R C -1.499 174.286 176.300 -0.858 0.000 0.965 122 R CA -1.033 54.697 56.100 -0.617 0.000 0.867 122 R CB 1.184 31.341 30.300 -0.238 0.000 1.176 122 R HN 0.634 nan 8.270 nan 0.000 0.447 123 D N 3.458 123.419 120.400 -0.731 0.000 2.295 123 D HA 0.084 4.723 4.640 -0.000 0.000 0.248 123 D C 0.671 176.897 176.300 -0.123 0.000 1.154 123 D CA -0.211 53.584 54.000 -0.341 0.000 0.857 123 D CB 1.165 41.910 40.800 -0.092 0.000 1.117 123 D HN 0.481 nan 8.370 nan 0.000 0.468 124 L N 3.598 124.800 121.223 -0.035 0.000 2.591 124 L HA 0.171 4.511 4.340 -0.000 0.000 0.228 124 L C 0.996 177.880 176.870 0.022 0.000 1.133 124 L CA -0.084 54.757 54.840 0.001 0.000 0.880 124 L CB -0.218 41.858 42.059 0.029 0.000 1.033 124 L HN 0.494 nan 8.230 nan 0.000 0.450 125 R N 0.550 121.072 120.500 0.036 0.000 3.416 125 R HA -0.200 4.140 4.340 -0.000 0.000 0.263 125 R C -0.001 176.326 176.300 0.045 0.000 1.053 125 R CA 0.703 56.828 56.100 0.041 0.000 0.705 125 R CB -1.660 28.655 30.300 0.025 0.000 1.124 125 R HN 0.294 nan 8.270 nan 0.000 0.444 126 K N -0.159 120.277 120.400 0.060 0.000 2.525 126 K HA 0.470 4.789 4.320 -0.000 0.000 0.254 126 K C -0.136 176.512 176.600 0.081 0.000 0.934 126 K CA -0.134 56.189 56.287 0.061 0.000 0.802 126 K CB 1.902 34.435 32.500 0.055 0.000 1.295 126 K HN 0.129 nan 8.250 nan 0.000 0.433 127 G N 1.098 109.945 108.800 0.077 0.000 2.504 127 G HA2 0.536 4.496 3.960 -0.000 0.000 0.288 127 G HA3 0.536 4.496 3.960 -0.000 0.000 0.288 127 G C -1.270 173.700 174.900 0.116 0.000 1.182 127 G CA -0.522 44.638 45.100 0.100 0.000 0.894 127 G HN 0.393 nan 8.290 nan 0.000 0.521 128 V N 0.644 120.656 119.914 0.163 0.000 2.851 128 V HA 0.651 4.770 4.120 -0.000 0.000 0.307 128 V C -2.058 174.141 176.094 0.174 0.000 1.129 128 V CA -0.974 61.424 62.300 0.163 0.000 0.932 128 V CB 1.804 33.755 31.823 0.212 0.000 1.024 128 V HN 0.802 nan 8.190 nan 0.000 0.426 129 Y N 5.874 126.104 120.300 -0.117 0.000 2.331 129 Y HA 0.790 5.340 4.550 -0.000 0.000 0.334 129 Y C -1.107 174.499 175.900 -0.491 0.000 0.960 129 Y CA -0.967 56.985 58.100 -0.248 0.000 1.130 129 Y CB 2.061 40.432 38.460 -0.149 0.000 1.164 129 Y HN 0.455 nan 8.280 nan 0.000 0.458 130 V N 9.338 128.433 119.914 -1.365 0.000 2.409 130 V HA 0.445 4.565 4.120 -0.000 0.000 0.290 130 V C -2.572 172.640 176.094 -1.470 0.000 1.017 130 V CA -1.555 59.838 62.300 -1.511 0.000 0.841 130 V CB 1.729 32.480 31.823 -1.788 0.000 1.003 130 V HN 0.687 nan 8.190 nan 0.000 0.426 131 P HA 0.516 nan 4.420 nan 0.000 0.301 131 P C -1.642 175.331 177.300 -0.544 0.000 1.338 131 P CA -0.433 62.239 63.100 -0.713 0.000 0.834 131 P CB 1.370 32.737 31.700 -0.554 0.000 0.967 132 Y N -0.048 120.137 120.300 -0.192 0.000 2.621 132 Y HA 0.282 4.832 4.550 -0.000 0.000 0.334 132 Y C 2.305 178.191 175.900 -0.024 0.000 1.074 132 Y CA -0.432 57.627 58.100 -0.068 0.000 1.149 132 Y CB 0.728 39.201 38.460 0.021 0.000 1.302 132 Y HN 0.188 nan 8.280 nan 0.000 0.501 133 T N -0.315 114.343 114.554 0.173 0.000 2.720 133 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 133 T C 1.731 176.491 174.700 0.099 0.000 1.037 133 T CA 2.059 64.214 62.100 0.093 0.000 1.144 133 T CB -0.135 68.767 68.868 0.057 0.000 0.864 133 T HN 0.580 nan 8.240 nan 0.000 0.444 134 Q N 1.021 120.897 119.800 0.127 0.000 2.083 134 Q HA 0.181 4.520 4.340 -0.000 0.000 0.198 134 Q C 0.932 177.012 176.000 0.132 0.000 0.969 134 Q CA 1.454 57.320 55.803 0.105 0.000 0.838 134 Q CB -0.285 28.499 28.738 0.076 0.000 0.900 134 Q HN 0.534 nan 8.270 nan 0.000 0.436 135 G N -1.135 107.782 108.800 0.195 0.000 2.561 135 G HA2 0.543 4.503 3.960 -0.000 0.000 0.310 135 G HA3 0.543 4.503 3.960 -0.000 0.000 0.310 135 G C -1.721 173.337 174.900 0.262 0.000 1.292 135 G CA -0.351 44.878 45.100 0.216 0.000 0.811 135 G HN 0.249 nan 8.290 nan 0.000 0.482 136 K N -1.312 119.216 120.400 0.214 0.000 2.579 136 K HA 0.654 4.973 4.320 -0.000 0.000 0.284 136 K C -1.480 175.142 176.600 0.038 0.000 0.990 136 K CA -1.099 55.211 56.287 0.038 0.000 0.880 136 K CB 2.187 34.666 32.500 -0.035 0.000 1.488 136 K HN 1.043 nan 8.250 nan 0.000 0.425 137 W N 0.386 121.611 121.300 -0.125 0.000 3.118 137 W HA 0.614 5.274 4.660 -0.000 0.000 0.328 137 W C -1.557 174.959 176.519 -0.005 0.000 1.239 137 W CA -0.706 56.552 57.345 -0.145 0.000 1.176 137 W CB 1.350 30.543 29.460 -0.445 0.000 1.433 137 W HN 0.710 nan 8.180 nan 0.000 0.562 138 E N 1.039 121.538 120.200 0.498 0.000 2.222 138 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 138 E C -0.497 176.368 176.600 0.441 0.000 0.884 138 E CA -0.338 56.312 56.400 0.417 0.000 0.764 138 E CB 1.881 31.728 29.700 0.246 0.000 1.169 138 E HN 0.812 nan 8.360 nan 0.000 0.413 139 G N 2.410 111.462 108.800 0.419 0.000 2.721 139 G HA2 0.525 4.484 3.960 -0.000 0.000 0.296 139 G HA3 0.525 4.484 3.960 -0.000 0.000 0.296 139 G C -1.258 173.758 174.900 0.192 0.000 1.383 139 G CA -0.761 44.494 45.100 0.260 0.000 0.788 139 G HN 0.465 nan 8.290 nan 0.000 0.500 140 E N 0.051 120.330 120.200 0.132 0.000 2.199 140 E HA 0.410 4.760 4.350 -0.000 0.000 0.265 140 E C -0.588 176.098 176.600 0.144 0.000 0.882 140 E CA -0.513 55.963 56.400 0.126 0.000 0.759 140 E CB 2.573 32.333 29.700 0.099 0.000 1.148 140 E HN 0.246 nan 8.360 nan 0.000 0.412 141 L N 2.289 123.599 121.223 0.145 0.000 2.397 141 L HA 0.587 4.926 4.340 -0.000 0.000 0.271 141 L C 0.727 177.690 176.870 0.154 0.000 1.148 141 L CA 0.069 54.996 54.840 0.145 0.000 0.825 141 L CB 0.806 42.937 42.059 0.121 0.000 1.117 141 L HN 0.700 nan 8.230 nan 0.000 0.456 142 G N 0.623 109.524 108.800 0.168 0.000 2.554 142 G HA2 0.608 4.568 3.960 -0.000 0.000 0.306 142 G HA3 0.608 4.568 3.960 -0.000 0.000 0.306 142 G C -1.258 173.720 174.900 0.130 0.000 1.320 142 G CA -0.073 45.105 45.100 0.130 0.000 0.800 142 G HN 0.573 nan 8.290 nan 0.000 0.481 143 T N -2.095 112.504 114.554 0.076 0.000 2.906 143 T HA 0.771 5.120 4.350 -0.000 0.000 0.295 143 T C -1.504 173.291 174.700 0.158 0.000 1.075 143 T CA -0.604 61.565 62.100 0.114 0.000 1.005 143 T CB 2.941 71.845 68.868 0.061 0.000 1.136 143 T HN 0.697 nan 8.240 nan 0.000 0.498 144 D N -0.200 120.308 120.400 0.180 0.000 2.692 144 D HA 0.340 4.979 4.640 -0.000 0.000 0.290 144 D C -1.081 175.310 176.300 0.151 0.000 1.281 144 D CA -0.668 53.450 54.000 0.196 0.000 0.804 144 D CB 1.725 42.707 40.800 0.303 0.000 1.331 144 D HN 0.691 nan 8.370 nan 0.000 0.432 145 L N 0.991 122.292 121.223 0.130 0.000 2.331 145 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 145 L C -0.192 176.746 176.870 0.113 0.000 1.106 145 L CA -0.604 54.298 54.840 0.104 0.000 0.824 145 L CB 1.209 43.315 42.059 0.078 0.000 1.142 145 L HN 0.083 nan 8.230 nan 0.000 0.443 146 V N 2.155 122.145 119.914 0.127 0.000 2.656 146 V HA 0.551 4.671 4.120 -0.000 0.000 0.307 146 V C -0.283 175.876 176.094 0.110 0.000 1.051 146 V CA -0.421 61.961 62.300 0.136 0.000 0.893 146 V CB 2.103 34.063 31.823 0.228 0.000 0.999 146 V HN 0.842 nan 8.190 nan 0.000 0.426 147 S N 3.840 119.575 115.700 0.057 0.000 2.632 147 S HA 0.747 5.217 4.470 -0.000 0.000 0.289 147 S C -0.823 173.777 174.600 0.001 0.000 1.115 147 S CA -0.596 57.627 58.200 0.039 0.000 0.889 147 S CB 2.031 65.243 63.200 0.021 0.000 1.116 147 S HN 0.555 nan 8.310 nan 0.000 0.486 148 I N 2.461 123.032 120.570 0.002 0.000 2.437 148 I HA 0.279 4.449 4.170 -0.000 0.000 0.279 148 I C -2.095 173.999 176.117 -0.037 0.000 1.028 148 I CA -2.172 59.118 61.300 -0.018 0.000 1.142 148 I CB 1.919 39.919 38.000 -0.000 0.000 1.266 148 I HN 0.381 nan 8.210 nan 0.000 0.461 149 P HA -0.185 nan 4.420 nan 0.000 0.216 149 P C 0.486 177.544 177.300 -0.404 0.000 1.154 149 P CA 1.563 64.506 63.100 -0.261 0.000 0.865 149 P CB 0.064 31.572 31.700 -0.320 0.000 0.789 150 H N -1.386 117.708 119.070 0.040 0.000 2.499 150 H HA 0.520 5.075 4.556 -0.000 0.000 0.262 150 H C 0.902 176.262 175.328 0.053 0.000 1.363 150 H CA 0.020 56.096 56.048 0.047 0.000 1.072 150 H CB -0.042 29.746 29.762 0.044 0.000 1.602 150 H HN 0.110 nan 8.280 nan 0.000 0.526 151 G N 0.637 109.491 108.800 0.090 0.000 3.058 151 G HA2 0.343 4.303 3.960 -0.000 0.000 0.282 151 G HA3 0.343 4.303 3.960 -0.000 0.000 0.282 151 G C -2.732 172.220 174.900 0.087 0.000 1.248 151 G CA -1.382 43.773 45.100 0.093 0.000 0.822 151 G HN -0.050 nan 8.290 nan 0.000 0.579 152 P HA 0.132 nan 4.420 nan 0.000 0.268 152 P C -0.415 176.917 177.300 0.052 0.000 1.205 152 P CA -0.045 63.102 63.100 0.078 0.000 0.771 152 P CB 0.544 32.278 31.700 0.056 0.000 0.858 153 N N 3.002 121.733 118.700 0.053 0.000 3.103 153 N HA 0.157 4.897 4.740 -0.000 0.000 0.305 153 N C -0.812 174.715 175.510 0.028 0.000 1.232 153 N CA -0.074 52.997 53.050 0.035 0.000 1.190 153 N CB -0.774 37.734 38.487 0.036 0.000 1.461 153 N HN 0.098 nan 8.380 nan 0.000 0.538 154 V N -1.863 118.064 119.914 0.021 0.000 3.114 154 V HA 0.719 4.839 4.120 -0.000 0.000 0.308 154 V C -0.217 175.883 176.094 0.010 0.000 1.168 154 V CA -0.818 61.488 62.300 0.010 0.000 1.015 154 V CB 1.825 33.643 31.823 -0.009 0.000 1.050 154 V HN 0.094 nan 8.190 nan 0.000 0.433 155 T N 2.015 116.572 114.554 0.004 0.000 2.848 155 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 155 T C -0.688 174.010 174.700 -0.005 0.000 0.995 155 T CA -0.406 61.703 62.100 0.015 0.000 0.970 155 T CB 1.577 70.457 68.868 0.021 0.000 0.976 155 T HN 0.818 nan 8.240 nan 0.000 0.441 156 V N 3.088 123.006 119.914 0.007 0.000 2.628 156 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 156 V C 0.165 176.268 176.094 0.014 0.000 1.045 156 V CA -1.161 61.115 62.300 -0.040 0.000 0.905 156 V CB 1.957 33.683 31.823 -0.160 0.000 0.997 156 V HN 0.744 nan 8.190 nan 0.000 0.436 157 R N 2.787 123.283 120.500 -0.006 0.000 2.221 157 R HA 0.713 5.052 4.340 -0.000 0.000 0.327 157 R C -0.418 175.906 176.300 0.039 0.000 1.033 157 R CA 0.009 56.130 56.100 0.034 0.000 0.887 157 R CB 0.818 31.132 30.300 0.024 0.000 1.057 157 R HN 0.930 nan 8.270 nan 0.000 0.455 158 A N 4.153 127.046 122.820 0.121 0.000 2.469 158 A HA 0.425 4.745 4.320 -0.000 0.000 0.299 158 A C -1.040 176.677 177.584 0.222 0.000 1.098 158 A CA -1.082 51.060 52.037 0.174 0.000 0.737 158 A CB 1.318 20.513 19.000 0.325 0.000 1.312 158 A HN 0.790 nan 8.150 nan 0.000 0.414 159 N N 0.474 119.307 118.700 0.221 0.000 2.492 159 N HA 0.373 5.113 4.740 -0.000 0.000 0.262 159 N C -0.884 174.795 175.510 0.282 0.000 1.202 159 N CA 0.684 53.861 53.050 0.212 0.000 0.926 159 N CB 0.585 39.178 38.487 0.177 0.000 1.078 159 N HN 0.516 nan 8.380 nan 0.000 0.454 160 I N 0.792 121.466 120.570 0.173 0.000 2.534 160 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 160 I C -0.402 175.726 176.117 0.018 0.000 1.077 160 I CA -1.007 60.295 61.300 0.003 0.000 1.051 160 I CB 1.971 39.912 38.000 -0.099 0.000 1.234 160 I HN 0.361 nan 8.210 nan 0.000 0.425 161 A N 4.848 127.619 122.820 -0.082 0.000 2.260 161 A HA 0.788 5.107 4.320 -0.000 0.000 0.308 161 A C 0.160 177.637 177.584 -0.178 0.000 1.254 161 A CA -0.439 51.567 52.037 -0.052 0.000 0.874 161 A CB 0.680 19.678 19.000 -0.004 0.000 1.153 161 A HN 0.807 nan 8.150 nan 0.000 0.527 162 A N 3.970 126.774 122.820 -0.026 0.000 2.343 162 A HA 0.542 4.861 4.320 -0.000 0.000 0.305 162 A C 0.082 177.616 177.584 -0.083 0.000 1.308 162 A CA -0.342 51.692 52.037 -0.006 0.000 0.949 162 A CB -0.431 18.602 19.000 0.054 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.429 123.887 120.570 -0.185 0.000 2.517 163 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 163 I C 1.538 177.650 176.117 -0.009 0.000 1.106 163 I CA 0.408 61.612 61.300 -0.161 0.000 1.402 163 I CB 0.966 38.795 38.000 -0.284 0.000 1.399 163 I HN 0.841 nan 8.210 nan 0.000 0.535 164 T N 1.136 115.717 114.554 0.046 0.000 2.971 164 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 164 T C 0.457 175.202 174.700 0.075 0.000 1.022 164 T CA -0.127 61.995 62.100 0.036 0.000 0.980 164 T CB 0.286 69.173 68.868 0.031 0.000 1.044 164 T HN 0.569 nan 8.240 nan 0.000 0.501 165 E N 1.052 121.333 120.200 0.135 0.000 2.343 165 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 165 E C -1.415 175.315 176.600 0.218 0.000 0.910 165 E CA -0.840 55.654 56.400 0.156 0.000 0.757 165 E CB 2.434 32.208 29.700 0.123 0.000 1.218 165 E HN 0.383 nan 8.360 nan 0.000 0.435 166 S N 1.305 117.143 115.700 0.230 0.000 2.570 166 S HA 0.628 5.097 4.470 -0.000 0.000 0.270 166 S C -1.601 173.131 174.600 0.221 0.000 1.149 166 S CA -0.970 57.371 58.200 0.236 0.000 0.837 166 S CB 2.334 65.661 63.200 0.210 0.000 1.124 166 S HN 0.450 nan 8.310 nan 0.000 0.465 167 D N 0.458 120.985 120.400 0.210 0.000 2.602 167 D HA 0.343 4.983 4.640 -0.000 0.000 0.245 167 D C -0.692 175.726 176.300 0.197 0.000 1.325 167 D CA -0.371 53.739 54.000 0.182 0.000 0.952 167 D CB 0.779 41.668 40.800 0.149 0.000 1.317 167 D HN 0.759 nan 8.370 nan 0.000 0.577 168 K N 1.972 122.488 120.400 0.193 0.000 3.088 168 K HA -0.256 4.064 4.320 -0.000 0.000 0.273 168 K C 0.349 177.063 176.600 0.190 0.000 1.111 168 K CA 0.686 57.082 56.287 0.182 0.000 0.803 168 K CB -1.441 31.146 32.500 0.145 0.000 1.226 168 K HN 0.410 nan 8.250 nan 0.000 0.485 169 F N 0.339 120.291 119.950 0.002 0.000 2.289 169 F HA 0.242 4.768 4.527 -0.000 0.000 0.280 169 F C 0.764 176.475 175.800 -0.148 0.000 1.045 169 F CA 0.149 58.080 58.000 -0.115 0.000 1.236 169 F CB 0.230 39.087 39.000 -0.238 0.000 1.116 169 F HN -0.057 nan 8.300 nan 0.000 0.550 170 F N 2.037 121.938 119.950 -0.082 0.000 2.518 170 F HA 0.215 4.742 4.527 -0.000 0.000 0.359 170 F C 0.110 175.818 175.800 -0.153 0.000 1.118 170 F CA -0.030 57.752 58.000 -0.363 0.000 1.287 170 F CB 0.156 38.901 39.000 -0.426 0.000 1.132 170 F HN -0.228 nan 8.300 nan 0.000 0.587 171 I N 2.763 123.164 120.570 -0.281 0.000 2.362 171 I HA 0.119 4.289 4.170 -0.000 0.000 0.289 171 I C 0.035 175.883 176.117 -0.448 0.000 0.994 171 I CA -0.595 60.537 61.300 -0.280 0.000 1.158 171 I CB 1.260 39.062 38.000 -0.331 0.000 1.315 171 I HN 0.610 nan 8.210 nan 0.000 0.451 172 N N 5.036 123.256 118.700 -0.800 0.000 2.440 172 N HA 0.025 4.764 4.740 -0.000 0.000 0.265 172 N C 1.019 176.227 175.510 -0.503 0.000 1.239 172 N CA 1.036 53.454 53.050 -1.053 0.000 0.909 172 N CB 0.516 38.125 38.487 -1.464 0.000 1.066 172 N HN 1.004 nan 8.380 nan 0.000 0.474 173 G N 1.931 110.515 108.800 -0.361 0.000 2.159 173 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.256 173 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.256 173 G C 0.867 175.642 174.900 -0.208 0.000 0.977 173 G CA 0.567 45.529 45.100 -0.230 0.000 0.652 173 G HN 0.763 nan 8.290 nan 0.000 0.531 174 S N -0.095 115.409 115.700 -0.326 0.000 2.453 174 S HA 0.041 4.511 4.470 -0.000 0.000 0.231 174 S C 1.366 175.811 174.600 -0.258 0.000 1.005 174 S CA 1.306 59.316 58.200 -0.317 0.000 0.949 174 S CB -0.169 62.595 63.200 -0.727 0.000 0.774 174 S HN 1.634 nan 8.310 nan 0.000 0.510 175 N N 0.423 118.935 118.700 -0.314 0.000 2.878 175 N HA -0.121 4.619 4.740 -0.000 0.000 0.247 175 N C -0.389 174.838 175.510 -0.472 0.000 1.021 175 N CA 1.440 54.326 53.050 -0.273 0.000 0.873 175 N CB -1.870 36.539 38.487 -0.130 0.000 1.128 175 N HN 0.889 nan 8.380 nan 0.000 0.571 176 W N -0.539 120.492 121.300 -0.448 0.000 2.627 176 W HA 0.715 5.375 4.660 0.000 0.000 0.339 176 W C 0.031 176.443 176.519 -0.179 0.000 1.058 176 W CA -0.613 56.496 57.345 -0.393 0.000 1.223 176 W CB 0.675 29.943 29.460 -0.320 0.000 1.389 176 W HN -0.100 nan 8.180 nan 0.000 0.541 177 E N 1.627 121.967 120.200 0.234 0.000 2.601 177 E HA 0.341 4.691 4.350 -0.000 0.000 0.219 177 E C 0.569 177.403 176.600 0.390 0.000 0.964 177 E CA 0.030 56.510 56.400 0.133 0.000 1.050 177 E CB 1.366 31.025 29.700 -0.068 0.000 1.068 177 E HN 0.656 nan 8.360 nan 0.000 0.496 178 G N -0.072 109.028 108.800 0.500 0.000 2.606 178 G HA2 0.633 4.593 3.960 -0.000 0.000 0.300 178 G HA3 0.633 4.593 3.960 -0.000 0.000 0.300 178 G C -1.711 173.307 174.900 0.198 0.000 1.360 178 G CA -0.697 44.605 45.100 0.337 0.000 0.783 178 G HN 0.061 nan 8.290 nan 0.000 0.484 179 I N -0.323 120.331 120.570 0.140 0.000 2.619 179 I HA 0.633 4.803 4.170 -0.000 0.000 0.292 179 I C -1.616 174.619 176.117 0.197 0.000 1.100 179 I CA -1.189 60.151 61.300 0.066 0.000 1.043 179 I CB 2.130 40.246 38.000 0.194 0.000 1.239 179 I HN 0.443 nan 8.210 nan 0.000 0.420 180 L N 7.835 129.102 121.223 0.074 0.000 2.313 180 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 180 L C -0.011 176.864 176.870 0.010 0.000 1.028 180 L CA -0.077 54.785 54.840 0.036 0.000 0.871 180 L CB 0.910 42.847 42.059 -0.202 0.000 1.242 180 L HN 0.619 nan 8.230 nan 0.000 0.434 181 G N 5.083 113.953 108.800 0.117 0.000 2.372 181 G HA2 0.365 4.325 3.960 -0.000 0.000 0.286 181 G HA3 0.365 4.325 3.960 -0.000 0.000 0.286 181 G C 0.490 175.411 174.900 0.035 0.000 1.153 181 G CA -0.387 44.771 45.100 0.097 0.000 0.985 181 G HN 0.734 nan 8.290 nan 0.000 0.429 182 L N 1.967 123.167 121.223 -0.039 0.000 2.592 182 L HA 0.237 4.577 4.340 -0.000 0.000 0.227 182 L C 1.939 178.807 176.870 -0.003 0.000 1.127 182 L CA -0.096 54.682 54.840 -0.104 0.000 0.884 182 L CB -0.108 41.705 42.059 -0.409 0.000 1.065 182 L HN 0.582 nan 8.230 nan 0.000 0.457 183 A N -0.867 121.933 122.820 -0.033 0.000 2.275 183 A HA 0.377 4.697 4.320 -0.000 0.000 0.282 183 A C -0.611 176.767 177.584 -0.343 0.000 1.275 183 A CA -0.189 51.660 52.037 -0.314 0.000 0.842 183 A CB -0.009 18.863 19.000 -0.214 0.000 1.280 183 A HN 0.089 nan 8.150 nan 0.000 0.508 184 Y N -1.579 118.614 120.300 -0.179 0.000 2.300 184 Y HA 0.397 4.947 4.550 -0.000 0.000 0.328 184 Y C 1.656 177.538 175.900 -0.031 0.000 1.270 184 Y CA 0.278 58.337 58.100 -0.068 0.000 1.352 184 Y CB 0.802 39.225 38.460 -0.062 0.000 1.286 184 Y HN 0.657 nan 8.280 nan 0.000 0.536 185 A N 0.733 123.666 122.820 0.189 0.000 2.024 185 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 185 A C 2.003 179.632 177.584 0.075 0.000 1.164 185 A CA 1.862 53.962 52.037 0.106 0.000 0.643 185 A CB -0.773 18.286 19.000 0.098 0.000 0.806 185 A HN 0.961 nan 8.150 nan 0.000 0.451 186 E N 0.248 120.505 120.200 0.095 0.000 2.171 186 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 186 E C 1.530 178.158 176.600 0.048 0.000 0.997 186 E CA 1.554 57.995 56.400 0.068 0.000 0.810 186 E CB -0.248 29.506 29.700 0.091 0.000 0.738 186 E HN 0.850 nan 8.360 nan 0.000 0.467 187 I N -2.541 118.031 120.570 0.003 0.000 3.941 187 I HA 0.400 4.570 4.170 -0.000 0.000 0.335 187 I C 0.483 176.547 176.117 -0.088 0.000 1.402 187 I CA -0.585 60.664 61.300 -0.085 0.000 1.112 187 I CB 0.415 38.232 38.000 -0.304 0.000 1.043 187 I HN -0.098 nan 8.210 nan 0.000 0.395 188 A N 1.975 124.776 122.820 -0.031 0.000 2.407 188 A HA 0.587 4.907 4.320 -0.000 0.000 0.248 188 A C 0.082 177.644 177.584 -0.037 0.000 1.082 188 A CA -0.342 51.685 52.037 -0.017 0.000 0.785 188 A CB 0.419 19.439 19.000 0.033 0.000 1.020 188 A HN 0.338 nan 8.150 nan 0.000 0.489 189 R N 2.214 122.680 120.500 -0.056 0.000 2.532 189 R HA 0.359 4.699 4.340 -0.000 0.000 0.295 189 R C -2.033 174.265 176.300 -0.004 0.000 0.968 189 R CA -2.295 53.760 56.100 -0.075 0.000 0.916 189 R CB 1.098 31.281 30.300 -0.195 0.000 1.124 189 R HN 0.597 nan 8.270 nan 0.000 0.463 190 P HA -0.086 nan 4.420 nan 0.000 0.225 190 P C -0.643 176.655 177.300 -0.003 0.000 1.156 190 P CA 0.996 64.096 63.100 -0.001 0.000 0.787 190 P CB 0.566 32.280 31.700 0.023 0.000 0.802 191 D N -2.003 118.402 120.400 0.007 0.000 2.713 191 D HA 0.042 4.682 4.640 -0.000 0.000 0.306 191 D C -0.133 176.177 176.300 0.018 0.000 1.299 191 D CA -0.607 53.398 54.000 0.008 0.000 0.823 191 D CB -0.445 40.361 40.800 0.010 0.000 1.353 191 D HN -0.302 nan 8.370 nan 0.000 0.447 192 D N -0.840 119.571 120.400 0.018 0.000 2.392 192 D HA -0.096 4.543 4.640 -0.000 0.000 0.228 192 D C 1.196 177.516 176.300 0.032 0.000 1.003 192 D CA 0.944 54.961 54.000 0.028 0.000 0.917 192 D CB -0.427 40.388 40.800 0.025 0.000 0.890 192 D HN 0.299 nan 8.370 nan 0.000 0.532 193 S N -0.791 114.927 115.700 0.029 0.000 2.558 193 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 193 S C 0.754 175.377 174.600 0.039 0.000 0.975 193 S CA -0.617 57.601 58.200 0.030 0.000 0.912 193 S CB -0.366 62.848 63.200 0.024 0.000 0.776 193 S HN 0.223 nan 8.310 nan 0.000 0.526 194 L N 3.317 124.569 121.223 0.048 0.000 2.302 194 L HA 0.393 4.733 4.340 -0.000 0.000 0.285 194 L C 0.130 177.044 176.870 0.074 0.000 1.090 194 L CA -0.342 54.537 54.840 0.065 0.000 0.866 194 L CB 0.241 42.345 42.059 0.076 0.000 1.244 194 L HN 0.260 nan 8.230 nan 0.000 0.435 195 E N 6.213 126.453 120.200 0.067 0.000 2.480 195 E HA 0.064 4.414 4.350 -0.000 0.000 0.258 195 E C -2.152 174.502 176.600 0.090 0.000 0.984 195 E CA -1.306 55.133 56.400 0.065 0.000 0.930 195 E CB 0.582 30.304 29.700 0.037 0.000 0.936 195 E HN 0.440 nan 8.360 nan 0.000 0.466 196 P HA -0.024 nan 4.420 nan 0.000 0.272 196 P C -0.070 177.304 177.300 0.123 0.000 1.230 196 P CA -0.190 62.991 63.100 0.135 0.000 0.788 196 P CB 0.382 32.151 31.700 0.115 0.000 0.949 197 F N 2.053 122.022 119.950 0.031 0.000 2.087 197 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 197 F C 1.874 177.638 175.800 -0.059 0.000 1.100 197 F CA 1.633 59.595 58.000 -0.062 0.000 1.226 197 F CB -0.618 38.236 39.000 -0.243 0.000 0.983 197 F HN 0.248 nan 8.300 nan 0.000 0.479 198 F N 1.117 120.995 119.950 -0.120 0.000 2.259 198 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 198 F C 1.907 177.592 175.800 -0.191 0.000 1.088 198 F CA 1.833 59.717 58.000 -0.192 0.000 1.358 198 F CB -0.550 38.420 39.000 -0.050 0.000 1.040 198 F HN -0.021 nan 8.300 nan 0.000 0.505 199 D N -0.827 119.583 120.400 0.016 0.000 2.144 199 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 199 D C 2.360 178.565 176.300 -0.158 0.000 0.984 199 D CA 1.613 55.606 54.000 -0.012 0.000 0.834 199 D CB -0.209 40.624 40.800 0.055 0.000 0.955 199 D HN 0.149 nan 8.370 nan 0.000 0.465 200 S N 0.174 115.727 115.700 -0.244 0.000 2.368 200 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 200 S C 1.762 176.121 174.600 -0.402 0.000 1.029 200 S CA 0.276 58.307 58.200 -0.281 0.000 0.988 200 S CB -0.268 62.768 63.200 -0.274 0.000 0.838 200 S HN 0.173 nan 8.310 nan 0.000 0.462 201 L N 2.136 122.962 121.223 -0.662 0.000 1.989 201 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 201 L C 2.187 178.773 176.870 -0.474 0.000 1.071 201 L CA 1.753 56.187 54.840 -0.677 0.000 0.749 201 L CB -0.811 40.663 42.059 -0.976 0.000 0.890 201 L HN 0.143 nan 8.230 nan 0.000 0.431 202 V N -0.148 119.484 119.914 -0.470 0.000 2.427 202 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 202 V C 2.635 178.610 176.094 -0.198 0.000 1.051 202 V CA 2.077 64.204 62.300 -0.288 0.000 1.048 202 V CB -0.766 30.952 31.823 -0.176 0.000 0.666 202 V HN 0.546 nan 8.190 nan 0.000 0.456 203 K N -0.162 120.130 120.400 -0.180 0.000 2.148 203 K HA -0.169 4.150 4.320 -0.000 0.000 0.204 203 K C 2.040 178.543 176.600 -0.163 0.000 1.050 203 K CA 1.411 57.616 56.287 -0.137 0.000 0.942 203 K CB -0.006 32.433 32.500 -0.101 0.000 0.724 203 K HN 0.530 nan 8.250 nan 0.000 0.446 204 Q N 0.041 119.726 119.800 -0.191 0.000 2.408 204 Q HA 0.016 4.355 4.340 -0.000 0.000 0.205 204 Q C 0.364 176.239 176.000 -0.208 0.000 0.919 204 Q CA 0.696 56.392 55.803 -0.177 0.000 0.932 204 Q CB 1.035 29.680 28.738 -0.156 0.000 1.058 204 Q HN 0.373 nan 8.270 nan 0.000 0.517 205 T N -4.093 110.312 114.554 -0.249 0.000 2.693 205 T HA 0.288 4.637 4.350 -0.000 0.000 0.278 205 T C -0.105 174.388 174.700 -0.345 0.000 0.994 205 T CA -0.768 61.183 62.100 -0.248 0.000 1.033 205 T CB 0.827 69.611 68.868 -0.139 0.000 1.342 205 T HN 0.033 nan 8.240 nan 0.000 0.538 206 H N -0.957 118.091 119.070 -0.037 0.000 2.517 206 H HA 0.489 5.045 4.556 -0.000 0.000 0.282 206 H C 0.216 175.540 175.328 -0.007 0.000 1.023 206 H CA -0.271 55.768 56.048 -0.016 0.000 1.169 206 H CB -0.068 29.694 29.762 0.001 0.000 1.454 206 H HN 0.272 nan 8.280 nan 0.000 0.556 207 V N 2.990 122.917 119.914 0.023 0.000 2.540 207 V HA 0.009 4.129 4.120 -0.000 0.000 0.297 207 V C -1.746 174.369 176.094 0.036 0.000 1.024 207 V CA -1.330 60.981 62.300 0.019 0.000 1.105 207 V CB 0.535 32.317 31.823 -0.069 0.000 0.938 207 V HN 0.199 nan 8.190 nan 0.000 0.482 208 P HA 0.008 nan 4.420 nan 0.000 0.266 208 P C -0.032 177.373 177.300 0.175 0.000 1.195 208 P CA -0.013 63.160 63.100 0.123 0.000 0.768 208 P CB 0.262 32.044 31.700 0.136 0.000 0.838 209 N N 3.511 122.325 118.700 0.191 0.000 3.050 209 N HA 0.213 4.953 4.740 -0.000 0.000 0.289 209 N C -1.029 174.673 175.510 0.320 0.000 1.209 209 N CA 0.275 53.519 53.050 0.324 0.000 1.154 209 N CB -1.077 37.554 38.487 0.239 0.000 1.444 209 N HN 0.309 nan 8.380 nan 0.000 0.529 210 L N 1.896 123.349 121.223 0.384 0.000 2.643 210 L HA 0.568 4.908 4.340 -0.000 0.000 0.256 210 L C -1.861 175.139 176.870 0.218 0.000 0.931 210 L CA -0.902 54.028 54.840 0.150 0.000 0.895 210 L CB 1.001 43.097 42.059 0.062 0.000 1.430 210 L HN 0.174 nan 8.230 nan 0.000 0.419 211 F N 1.317 121.215 119.950 -0.087 0.000 2.645 211 F HA 0.905 5.431 4.527 -0.000 0.000 0.310 211 F C -1.031 174.712 175.800 -0.095 0.000 1.102 211 F CA -0.525 57.415 58.000 -0.099 0.000 0.952 211 F CB 1.766 40.646 39.000 -0.200 0.000 1.326 211 F HN 0.457 nan 8.300 nan 0.000 0.456 212 S N 1.952 117.685 115.700 0.054 0.000 2.536 212 S HA 0.851 5.321 4.470 -0.000 0.000 0.287 212 S C -1.571 173.106 174.600 0.128 0.000 1.101 212 S CA -0.813 57.327 58.200 -0.099 0.000 0.950 212 S CB 1.800 64.780 63.200 -0.366 0.000 1.056 212 S HN 0.865 nan 8.310 nan 0.000 0.481 213 L N 2.048 123.328 121.223 0.094 0.000 2.356 213 L HA 0.573 4.913 4.340 -0.000 0.000 0.277 213 L C -0.359 176.646 176.870 0.225 0.000 0.996 213 L CA -0.435 54.505 54.840 0.166 0.000 0.822 213 L CB 2.022 44.169 42.059 0.147 0.000 1.256 213 L HN 0.797 nan 8.230 nan 0.000 0.413 214 Q N 4.729 124.646 119.800 0.195 0.000 2.413 214 Q HA 0.492 4.832 4.340 -0.000 0.000 0.258 214 Q C -1.633 174.318 176.000 -0.081 0.000 1.037 214 Q CA -0.532 55.348 55.803 0.128 0.000 0.764 214 Q CB 1.217 29.987 28.738 0.053 0.000 1.217 214 Q HN 0.620 nan 8.270 nan 0.000 0.490 215 L N 3.411 124.525 121.223 -0.181 0.000 2.264 215 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 215 L C -0.667 176.019 176.870 -0.305 0.000 1.044 215 L CA -0.867 53.660 54.840 -0.521 0.000 0.807 215 L CB 1.289 42.924 42.059 -0.706 0.000 1.192 215 L HN 0.675 nan 8.230 nan 0.000 0.425 216 c N 3.219 121.679 118.600 -0.233 0.000 2.225 216 c HA 0.497 5.066 4.570 -0.000 0.000 0.323 216 c C 1.065 175.186 174.090 0.052 0.000 1.164 216 c CA -0.958 55.341 56.329 -0.050 0.000 1.565 216 c CB 0.111 42.601 42.510 -0.033 0.000 2.124 216 c HN 0.925 nan 8.230 nan 0.000 0.461 217 G N 1.851 110.669 108.800 0.030 0.000 2.403 217 G HA2 0.451 4.411 3.960 -0.000 0.000 0.259 217 G HA3 0.451 4.411 3.960 -0.000 0.000 0.259 217 G C 0.803 175.633 174.900 -0.117 0.000 1.244 217 G CA 0.232 45.343 45.100 0.019 0.000 0.849 217 G HN 0.963 nan 8.290 nan 0.000 0.532 218 A N 1.160 123.828 122.820 -0.252 0.000 2.016 218 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 218 A C 2.172 179.349 177.584 -0.678 0.000 1.162 218 A CA 1.632 53.320 52.037 -0.582 0.000 0.662 218 A CB -0.447 17.981 19.000 -0.953 0.000 0.812 218 A HN 2.293 nan 8.150 nan 0.000 0.450 219 G N -2.384 106.203 108.800 -0.355 0.000 2.175 219 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 219 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 219 G C 0.126 175.109 174.900 0.139 0.000 0.982 219 G CA 0.463 45.522 45.100 -0.069 0.000 0.641 219 G HN 1.525 nan 8.290 nan 0.000 0.527 220 F N -2.531 117.465 119.950 0.077 0.000 2.741 220 F HA 0.771 5.298 4.527 -0.000 0.000 0.313 220 F C -3.010 172.799 175.800 0.015 0.000 1.153 220 F CA -2.862 55.167 58.000 0.049 0.000 0.931 220 F CB 0.226 39.251 39.000 0.041 0.000 1.335 220 F HN -0.060 nan 8.300 nan 0.000 0.460 221 P HA 0.333 nan 4.420 nan 0.000 0.268 221 P C -1.103 176.289 177.300 0.154 0.000 1.204 221 P CA 0.124 63.286 63.100 0.103 0.000 0.768 221 P CB 0.678 32.420 31.700 0.070 0.000 0.842 222 L N 3.552 124.808 121.223 0.054 0.000 2.313 222 L HA 0.388 4.728 4.340 -0.000 0.000 0.283 222 L C 0.803 177.694 176.870 0.035 0.000 1.013 222 L CA -0.943 53.933 54.840 0.060 0.000 0.816 222 L CB 1.305 43.366 42.059 0.004 0.000 1.236 222 L HN 0.417 nan 8.230 nan 0.000 0.419 223 N N 1.517 120.242 118.700 0.041 0.000 2.322 223 N HA 0.014 4.754 4.740 -0.000 0.000 0.270 223 N C 0.655 176.169 175.510 0.007 0.000 1.286 223 N CA -0.463 52.597 53.050 0.016 0.000 0.948 223 N CB 0.373 38.869 38.487 0.014 0.000 1.164 223 N HN 0.627 nan 8.380 nan 0.000 0.551 224 Q N -0.612 119.184 119.800 -0.007 0.000 2.077 224 Q HA -0.252 4.087 4.340 -0.000 0.000 0.206 224 Q C 1.535 177.534 176.000 -0.001 0.000 0.989 224 Q CA 2.818 58.613 55.803 -0.013 0.000 0.853 224 Q CB -0.294 28.427 28.738 -0.028 0.000 0.907 224 Q HN 0.822 nan 8.270 nan 0.000 0.418 225 S N -0.590 115.111 115.700 0.002 0.000 2.406 225 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 225 S C 1.584 176.196 174.600 0.021 0.000 1.020 225 S CA 0.993 59.197 58.200 0.008 0.000 0.965 225 S CB -0.219 62.983 63.200 0.004 0.000 0.798 225 S HN 0.439 nan 8.310 nan 0.000 0.488 226 E N 0.768 120.984 120.200 0.027 0.000 2.072 226 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 226 E C 2.109 178.730 176.600 0.035 0.000 0.985 226 E CA 1.131 57.555 56.400 0.040 0.000 0.801 226 E CB -0.342 29.395 29.700 0.062 0.000 0.750 226 E HN 0.389 nan 8.360 nan 0.000 0.452 227 V N 1.209 121.139 119.914 0.027 0.000 2.809 227 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 227 V C 1.799 177.921 176.094 0.047 0.000 1.080 227 V CA 1.114 63.428 62.300 0.022 0.000 1.102 227 V CB -0.151 31.678 31.823 0.011 0.000 0.705 227 V HN 0.230 nan 8.190 nan 0.000 0.475 228 L N -0.150 121.106 121.223 0.055 0.000 2.240 228 L HA 0.121 4.461 4.340 -0.000 0.000 0.211 228 L C 2.369 179.275 176.870 0.060 0.000 1.106 228 L CA 1.210 56.097 54.840 0.080 0.000 0.793 228 L CB -0.485 41.611 42.059 0.062 0.000 0.927 228 L HN 0.384 nan 8.230 nan 0.000 0.446 229 A N -1.588 121.256 122.820 0.039 0.000 2.303 229 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 229 A C 1.124 178.721 177.584 0.021 0.000 1.205 229 A CA 0.012 52.066 52.037 0.029 0.000 0.875 229 A CB 0.125 19.141 19.000 0.026 0.000 0.910 229 A HN 0.206 nan 8.150 nan 0.000 0.501 230 S N -0.016 115.696 115.700 0.019 0.000 2.554 230 S HA 0.476 4.946 4.470 -0.000 0.000 0.278 230 S C -0.170 174.425 174.600 -0.008 0.000 1.242 230 S CA -0.390 57.816 58.200 0.011 0.000 1.051 230 S CB 0.944 64.153 63.200 0.015 0.000 0.986 230 S HN 0.191 nan 8.310 nan 0.000 0.502 231 V N 4.958 124.866 119.914 -0.010 0.000 2.470 231 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 231 V C 1.492 177.585 176.094 -0.002 0.000 1.040 231 V CA 0.530 62.817 62.300 -0.021 0.000 1.008 231 V CB 0.840 32.649 31.823 -0.023 0.000 0.990 231 V HN 1.110 nan 8.190 nan 0.000 0.477 232 G N 2.836 111.642 108.800 0.011 0.000 2.986 232 G HA2 0.554 4.514 3.960 -0.000 0.000 0.213 232 G HA3 0.554 4.514 3.960 -0.000 0.000 0.213 232 G C 0.548 175.500 174.900 0.087 0.000 1.156 232 G CA 0.607 45.787 45.100 0.133 0.000 0.763 232 G HN 1.269 nan 8.290 nan 0.000 0.547 233 G N -1.100 107.697 108.800 -0.005 0.000 2.339 233 G HA2 0.378 4.338 3.960 -0.000 0.000 0.275 233 G HA3 0.378 4.338 3.960 -0.000 0.000 0.275 233 G C -1.336 173.541 174.900 -0.038 0.000 1.323 233 G CA -0.110 44.956 45.100 -0.057 0.000 0.927 233 G HN 0.636 nan 8.290 nan 0.000 0.486 234 S N -0.314 115.371 115.700 -0.025 0.000 2.547 234 S HA 0.700 5.170 4.470 -0.000 0.000 0.281 234 S C -0.489 174.144 174.600 0.054 0.000 1.118 234 S CA -0.445 57.766 58.200 0.019 0.000 0.947 234 S CB 1.699 64.921 63.200 0.037 0.000 1.053 234 S HN 0.862 nan 8.310 nan 0.000 0.482 235 M N 4.661 124.294 119.600 0.055 0.000 2.043 235 M HA 0.492 4.971 4.480 -0.000 0.000 0.322 235 M C -1.767 174.585 176.300 0.087 0.000 0.962 235 M CA -0.677 54.666 55.300 0.071 0.000 0.927 235 M CB 0.245 32.851 32.600 0.011 0.000 1.466 235 M HN 0.448 nan 8.290 nan 0.000 0.412 236 I N 6.930 127.564 120.570 0.107 0.000 2.297 236 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 236 I C -0.170 175.958 176.117 0.017 0.000 1.033 236 I CA -0.410 60.896 61.300 0.010 0.000 1.253 236 I CB 0.490 38.459 38.000 -0.051 0.000 1.396 236 I HN 0.731 nan 8.210 nan 0.000 0.476 237 I N 5.456 126.045 120.570 0.032 0.000 2.312 237 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 237 I C 1.171 177.327 176.117 0.066 0.000 1.031 237 I CA 0.019 61.409 61.300 0.149 0.000 1.293 237 I CB 1.074 39.173 38.000 0.167 0.000 1.403 237 I HN 0.874 nan 8.210 nan 0.000 0.484 238 G N 4.051 112.941 108.800 0.149 0.000 2.141 238 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.242 238 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.242 238 G C 0.193 175.072 174.900 -0.035 0.000 0.982 238 G CA -0.191 44.970 45.100 0.101 0.000 0.662 238 G HN 1.149 nan 8.290 nan 0.000 0.527 239 G N -1.286 107.372 108.800 -0.236 0.000 2.488 239 G HA2 0.624 4.584 3.960 -0.000 0.000 0.301 239 G HA3 0.624 4.584 3.960 -0.000 0.000 0.301 239 G C -1.468 173.300 174.900 -0.220 0.000 1.339 239 G CA -0.507 44.404 45.100 -0.316 0.000 0.803 239 G HN 0.762 nan 8.290 nan 0.000 0.482 240 I N 1.104 121.723 120.570 0.081 0.000 2.436 240 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 240 I C -1.306 175.177 176.117 0.611 0.000 1.010 240 I CA -0.673 60.821 61.300 0.323 0.000 1.098 240 I CB 2.197 40.375 38.000 0.298 0.000 1.266 240 I HN 0.354 nan 8.210 nan 0.000 0.434 241 D N 5.587 126.348 120.400 0.603 0.000 2.349 241 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 241 D C 0.890 177.454 176.300 0.441 0.000 1.071 241 D CA -0.238 54.087 54.000 0.541 0.000 0.832 241 D CB 0.899 41.930 40.800 0.384 0.000 1.086 241 D HN 0.584 nan 8.370 nan 0.000 0.504 242 H N 1.487 120.664 119.070 0.179 0.000 2.521 242 H HA -0.087 4.468 4.556 -0.000 0.000 0.286 242 H C 1.773 176.927 175.328 -0.290 0.000 1.034 242 H CA 0.868 56.868 56.048 -0.080 0.000 1.278 242 H CB 0.543 30.252 29.762 -0.088 0.000 1.386 242 H HN 0.355 nan 8.280 nan 0.000 0.567 243 S N 0.706 116.388 115.700 -0.031 0.000 2.522 243 S HA 0.001 4.471 4.470 -0.000 0.000 0.227 243 S C 1.774 176.284 174.600 -0.149 0.000 0.986 243 S CA 0.180 58.323 58.200 -0.095 0.000 0.929 243 S CB -0.297 62.878 63.200 -0.041 0.000 0.769 243 S HN 0.323 nan 8.310 nan 0.000 0.529 244 L N 0.304 121.397 121.223 -0.216 0.000 2.558 244 L HA 0.311 4.651 4.340 -0.000 0.000 0.225 244 L C 0.407 177.161 176.870 -0.192 0.000 1.128 244 L CA -0.157 54.491 54.840 -0.319 0.000 0.868 244 L CB -0.396 41.228 42.059 -0.725 0.000 1.006 244 L HN 0.568 nan 8.230 nan 0.000 0.454 245 Y N -2.333 117.836 120.300 -0.218 0.000 2.644 245 Y HA 0.690 5.240 4.550 -0.000 0.000 0.338 245 Y C -0.363 175.527 175.900 -0.016 0.000 1.119 245 Y CA -1.574 56.486 58.100 -0.066 0.000 1.060 245 Y CB 0.945 39.433 38.460 0.046 0.000 1.294 245 Y HN -0.105 nan 8.280 nan 0.000 0.472 246 T N -0.913 113.729 114.554 0.146 0.000 2.908 246 T HA 0.780 5.130 4.350 -0.000 0.000 0.290 246 T C 0.345 175.154 174.700 0.181 0.000 1.034 246 T CA -0.232 61.897 62.100 0.049 0.000 1.010 246 T CB 1.089 69.983 68.868 0.043 0.000 1.068 246 T HN 2.296 nan 8.240 nan 0.000 0.481 247 G N 1.669 110.537 108.800 0.113 0.000 2.598 247 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.244 247 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.244 247 G C -0.216 174.817 174.900 0.221 0.000 1.302 247 G CA -0.287 44.904 45.100 0.152 0.000 0.903 247 G HN 1.254 nan 8.290 nan 0.000 0.575 248 S N -0.542 115.263 115.700 0.174 0.000 2.617 248 S HA 0.652 5.122 4.470 -0.000 0.000 0.283 248 S C 0.450 175.035 174.600 -0.026 0.000 1.189 248 S CA -0.564 57.676 58.200 0.066 0.000 1.036 248 S CB 1.404 64.564 63.200 -0.068 0.000 1.014 248 S HN 0.638 nan 8.310 nan 0.000 0.522 249 L N 2.138 123.214 121.223 -0.246 0.000 2.290 249 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 249 L C -1.074 175.416 176.870 -0.632 0.000 1.078 249 L CA -0.200 54.355 54.840 -0.476 0.000 0.815 249 L CB 0.467 42.142 42.059 -0.639 0.000 1.162 249 L HN 0.640 nan 8.230 nan 0.000 0.435 250 W N 2.806 123.690 121.300 -0.693 0.000 2.587 250 W HA 0.457 5.116 4.660 -0.000 0.000 0.324 250 W C -0.724 175.189 176.519 -1.009 0.000 1.040 250 W CA -0.280 56.513 57.345 -0.921 0.000 1.222 250 W CB 1.063 29.655 29.460 -1.447 0.000 1.381 250 W HN 0.205 nan 8.180 nan 0.000 0.483 251 Y N 1.515 121.626 120.300 -0.316 0.000 2.360 251 Y HA 0.531 5.081 4.550 -0.000 0.000 0.337 251 Y C 0.581 176.644 175.900 0.273 0.000 1.039 251 Y CA -0.822 57.251 58.100 -0.046 0.000 1.109 251 Y CB 2.060 40.475 38.460 -0.075 0.000 1.201 251 Y HN 0.162 nan 8.280 nan 0.000 0.458 252 T N 4.534 119.413 114.554 0.541 0.000 2.856 252 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 252 T C -2.849 172.029 174.700 0.297 0.000 1.008 252 T CA -2.624 59.767 62.100 0.484 0.000 0.997 252 T CB 1.094 70.221 68.868 0.432 0.000 0.992 252 T HN 0.254 nan 8.240 nan 0.000 0.454 253 P HA 0.267 nan 4.420 nan 0.000 0.271 253 P C -0.531 176.873 177.300 0.173 0.000 1.216 253 P CA -0.175 63.025 63.100 0.167 0.000 0.776 253 P CB 0.334 32.115 31.700 0.136 0.000 0.881 254 I N 3.767 124.439 120.570 0.169 0.000 2.436 254 I HA 0.113 4.283 4.170 -0.000 0.000 0.289 254 I C 1.973 178.187 176.117 0.162 0.000 1.083 254 I CA 0.068 61.492 61.300 0.206 0.000 1.372 254 I CB 0.524 38.675 38.000 0.250 0.000 1.408 254 I HN 0.455 nan 8.210 nan 0.000 0.516 255 R N 5.772 126.381 120.500 0.182 0.000 2.081 255 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 255 R C 0.752 177.124 176.300 0.121 0.000 1.131 255 R CA 1.324 57.516 56.100 0.152 0.000 0.960 255 R CB 0.290 30.700 30.300 0.184 0.000 0.856 255 R HN 0.617 nan 8.270 nan 0.000 0.436 256 R N -0.119 120.485 120.500 0.173 0.000 2.594 256 R HA 0.100 4.440 4.340 -0.000 0.000 0.265 256 R C -1.622 174.770 176.300 0.154 0.000 1.070 256 R CA -0.502 55.652 56.100 0.090 0.000 0.909 256 R CB 1.570 31.857 30.300 -0.021 0.000 1.243 256 R HN 0.081 nan 8.270 nan 0.000 0.455 257 E N 4.903 125.024 120.200 -0.131 0.000 1.861 257 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 257 E C -0.218 176.276 176.600 -0.178 0.000 1.137 257 E CA -0.022 56.020 56.400 -0.597 0.000 0.944 257 E CB 0.293 29.390 29.700 -1.004 0.000 1.092 257 E HN 0.477 nan 8.360 nan 0.000 0.420 258 W N 1.888 123.104 121.300 -0.139 0.000 4.502 258 W HA 0.165 4.825 4.660 -0.000 0.000 0.167 258 W C -0.339 176.148 176.519 -0.053 0.000 3.449 258 W CA -0.266 57.040 57.345 -0.066 0.000 1.214 258 W CB -0.468 28.943 29.460 -0.081 0.000 2.088 258 W HN 0.062 nan 8.180 nan 0.000 0.386 259 Y N 0.727 120.783 120.300 -0.407 0.000 2.282 259 Y HA 0.296 4.846 4.550 -0.000 0.000 0.335 259 Y C -0.065 175.734 175.900 -0.167 0.000 1.335 259 Y CA -0.226 57.648 58.100 -0.377 0.000 1.529 259 Y CB -0.009 38.091 38.460 -0.601 0.000 1.429 259 Y HN -0.147 nan 8.280 nan 0.000 0.563 260 Y N 0.867 121.356 120.300 0.314 0.000 2.632 260 Y HA 0.122 4.672 4.550 -0.000 0.000 0.336 260 Y C 0.334 176.370 175.900 0.228 0.000 1.237 260 Y CA -0.348 57.951 58.100 0.331 0.000 1.595 260 Y CB -0.240 38.448 38.460 0.381 0.000 1.508 260 Y HN 0.399 nan 8.280 nan 0.000 0.480 261 E N 3.096 123.479 120.200 0.306 0.000 2.259 261 E HA 0.467 4.817 4.350 -0.000 0.000 0.281 261 E C -0.793 175.953 176.600 0.243 0.000 1.027 261 E CA -0.588 55.962 56.400 0.251 0.000 0.838 261 E CB 0.856 30.781 29.700 0.375 0.000 1.066 261 E HN 0.435 nan 8.360 nan 0.000 0.401 262 V N 1.634 121.660 119.914 0.187 0.000 3.155 262 V HA 0.641 4.761 4.120 -0.000 0.000 0.313 262 V C -0.476 175.691 176.094 0.122 0.000 1.162 262 V CA -1.001 61.394 62.300 0.157 0.000 1.048 262 V CB 1.692 33.601 31.823 0.144 0.000 1.092 262 V HN 0.615 nan 8.190 nan 0.000 0.447 263 I N 1.796 122.421 120.570 0.092 0.000 2.410 263 I HA 0.477 4.647 4.170 -0.000 0.000 0.286 263 I C -0.706 175.426 176.117 0.025 0.000 1.009 263 I CA -0.408 60.940 61.300 0.079 0.000 1.111 263 I CB 1.806 39.861 38.000 0.093 0.000 1.262 263 I HN 0.500 nan 8.210 nan 0.000 0.443 264 I N 6.703 127.294 120.570 0.035 0.000 2.371 264 I HA 0.101 4.271 4.170 -0.000 0.000 0.290 264 I C 1.166 177.331 176.117 0.080 0.000 1.028 264 I CA -0.217 61.076 61.300 -0.011 0.000 1.345 264 I CB 1.573 39.551 38.000 -0.037 0.000 1.407 264 I HN 0.504 nan 8.210 nan 0.000 0.501 265 V N 2.935 122.866 119.914 0.028 0.000 3.661 265 V HA 0.392 4.512 4.120 -0.000 0.000 0.271 265 V C 0.518 176.646 176.094 0.057 0.000 1.315 265 V CA 0.074 62.414 62.300 0.067 0.000 1.072 265 V CB -0.100 31.733 31.823 0.017 0.000 0.830 265 V HN 0.875 nan 8.190 nan 0.000 0.443 266 R N -0.370 120.103 120.500 -0.044 0.000 2.634 266 R HA 0.665 5.005 4.340 -0.000 0.000 0.263 266 R C -2.490 173.637 176.300 -0.289 0.000 1.060 266 R CA -0.379 55.615 56.100 -0.177 0.000 0.898 266 R CB 2.591 32.560 30.300 -0.551 0.000 1.253 266 R HN 0.048 nan 8.270 nan 0.000 0.461 267 V N 2.848 122.537 119.914 -0.376 0.000 2.638 267 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 267 V C -0.786 175.213 176.094 -0.157 0.000 1.052 267 V CA -0.711 61.377 62.300 -0.353 0.000 0.885 267 V CB 1.962 33.395 31.823 -0.651 0.000 0.999 267 V HN 0.786 nan 8.190 nan 0.000 0.424 268 E N 4.457 124.617 120.200 -0.068 0.000 2.288 268 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 268 E C -1.482 175.108 176.600 -0.016 0.000 0.885 268 E CA -0.882 55.503 56.400 -0.026 0.000 0.767 268 E CB 2.788 32.506 29.700 0.029 0.000 1.220 268 E HN 0.363 nan 8.360 nan 0.000 0.427 269 I N 3.071 123.640 120.570 -0.002 0.000 2.382 269 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 269 I C -0.131 176.013 176.117 0.044 0.000 1.007 269 I CA -0.706 60.609 61.300 0.024 0.000 1.142 269 I CB 0.700 38.709 38.000 0.015 0.000 1.289 269 I HN 0.581 nan 8.210 nan 0.000 0.453 270 N N 5.184 123.926 118.700 0.071 0.000 2.727 270 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 270 N C 1.231 176.767 175.510 0.043 0.000 1.048 270 N CA 1.357 54.448 53.050 0.068 0.000 0.714 270 N CB -0.825 37.707 38.487 0.074 0.000 0.959 270 N HN 1.116 nan 8.380 nan 0.000 0.544 271 G N -1.058 107.763 108.800 0.035 0.000 2.205 271 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.261 271 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.261 271 G C -0.069 174.833 174.900 0.003 0.000 0.980 271 G CA 0.682 45.795 45.100 0.023 0.000 0.632 271 G HN 0.689 nan 8.290 nan 0.000 0.533 272 Q N 1.035 120.837 119.800 0.002 0.000 2.294 272 Q HA 0.430 4.770 4.340 -0.000 0.000 0.257 272 Q C -0.450 175.536 176.000 -0.024 0.000 0.955 272 Q CA -0.633 55.163 55.803 -0.011 0.000 0.936 272 Q CB 0.596 29.331 28.738 -0.005 0.000 1.188 272 Q HN 0.229 nan 8.270 nan 0.000 0.420 273 D N 3.673 124.049 120.400 -0.040 0.000 2.450 273 D HA -0.091 4.549 4.640 -0.000 0.000 0.247 273 D C 0.623 176.913 176.300 -0.018 0.000 1.162 273 D CA 0.043 54.012 54.000 -0.051 0.000 0.879 273 D CB 0.929 41.688 40.800 -0.069 0.000 1.163 273 D HN 0.628 nan 8.370 nan 0.000 0.472 274 L N 4.361 125.586 121.223 0.004 0.000 2.376 274 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 274 L C 1.489 178.397 176.870 0.063 0.000 1.133 274 L CA 1.084 55.948 54.840 0.041 0.000 0.816 274 L CB -0.691 41.409 42.059 0.068 0.000 0.933 274 L HN 0.798 nan 8.230 nan 0.000 0.449 275 K N -0.284 120.154 120.400 0.063 0.000 3.035 275 K HA -0.244 4.076 4.320 -0.000 0.000 0.262 275 K C -0.307 176.294 176.600 0.001 0.000 1.024 275 K CA 0.576 56.878 56.287 0.024 0.000 0.748 275 K CB -1.072 31.423 32.500 -0.009 0.000 1.247 275 K HN 0.406 nan 8.250 nan 0.000 0.482 276 M N 0.563 120.169 119.600 0.010 0.000 2.471 276 M HA 0.153 4.633 4.480 -0.000 0.000 0.309 276 M C 0.337 176.473 176.300 -0.273 0.000 1.186 276 M CA -0.738 54.475 55.300 -0.145 0.000 1.008 276 M CB 0.733 33.210 32.600 -0.206 0.000 1.551 276 M HN 0.087 nan 8.290 nan 0.000 0.477 277 D N 1.218 121.464 120.400 -0.258 0.000 2.487 277 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 277 D C 1.057 177.104 176.300 -0.421 0.000 1.154 277 D CA -0.152 53.706 54.000 -0.237 0.000 0.876 277 D CB 0.974 41.674 40.800 -0.167 0.000 1.161 277 D HN 0.847 nan 8.370 nan 0.000 0.478 278 c N 3.663 122.066 118.600 -0.328 0.000 2.409 278 c HA -0.030 4.539 4.570 -0.000 0.000 0.288 278 c C 2.221 176.176 174.090 -0.226 0.000 1.395 278 c CA 0.103 56.219 56.329 -0.355 0.000 1.792 278 c CB -0.812 41.695 42.510 -0.005 0.000 1.847 278 c HN 0.712 nan 8.230 nan 0.000 0.534 279 K N 0.900 121.214 120.400 -0.144 0.000 2.211 279 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 279 K C 2.061 178.638 176.600 -0.039 0.000 1.050 279 K CA 1.273 57.550 56.287 -0.016 0.000 0.945 279 K CB -0.151 32.368 32.500 0.033 0.000 0.732 279 K HN 0.476 nan 8.250 nan 0.000 0.451 280 E N -0.011 120.071 120.200 -0.196 0.000 2.153 280 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 280 E C 1.688 178.283 176.600 -0.007 0.000 0.988 280 E CA 1.241 57.556 56.400 -0.142 0.000 0.811 280 E CB -0.250 29.307 29.700 -0.239 0.000 0.746 280 E HN 0.569 nan 8.360 nan 0.000 0.466 281 Y N 0.583 120.908 120.300 0.042 0.000 2.497 281 Y HA -0.023 4.526 4.550 -0.000 0.000 0.292 281 Y C 1.343 177.264 175.900 0.036 0.000 1.137 281 Y CA 0.266 58.384 58.100 0.029 0.000 1.285 281 Y CB 0.200 38.662 38.460 0.004 0.000 0.991 281 Y HN 0.003 nan 8.280 nan 0.000 0.556 282 N N -0.969 117.843 118.700 0.188 0.000 2.351 282 N HA -0.011 4.729 4.740 -0.000 0.000 0.254 282 N C -1.195 174.389 175.510 0.123 0.000 1.241 282 N CA -0.087 53.053 53.050 0.150 0.000 0.883 282 N CB 0.302 38.892 38.487 0.172 0.000 1.202 282 N HN 0.183 nan 8.380 nan 0.000 0.512 283 Y N 2.989 123.239 120.300 -0.082 0.000 2.404 283 Y HA 0.164 4.714 4.550 -0.000 0.000 0.344 283 Y C 0.644 176.410 175.900 -0.222 0.000 0.970 283 Y CA -1.188 56.731 58.100 -0.302 0.000 1.180 283 Y CB 0.515 38.771 38.460 -0.340 0.000 1.138 283 Y HN 0.006 nan 8.280 nan 0.000 0.510 284 D N 3.679 123.642 120.400 -0.729 0.000 2.349 284 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 284 D C -0.434 175.893 176.300 0.045 0.000 1.063 284 D CA 0.124 53.852 54.000 -0.453 0.000 0.847 284 D CB 0.074 40.663 40.800 -0.353 0.000 0.933 284 D HN 0.616 nan 8.370 nan 0.000 0.513 285 K N -2.286 118.110 120.400 -0.007 0.000 2.658 285 K HA 0.552 4.872 4.320 -0.000 0.000 0.293 285 K C -1.677 174.923 176.600 -0.000 0.000 1.026 285 K CA -0.859 55.480 56.287 0.086 0.000 0.871 285 K CB 0.974 33.521 32.500 0.078 0.000 1.524 285 K HN -0.184 nan 8.250 nan 0.000 0.400 286 S N 1.026 116.744 115.700 0.030 0.000 2.561 286 S HA 0.651 5.121 4.470 -0.000 0.000 0.303 286 S C -0.584 174.015 174.600 -0.002 0.000 1.110 286 S CA -0.847 57.356 58.200 0.005 0.000 1.034 286 S CB 0.585 63.811 63.200 0.044 0.000 1.010 286 S HN 0.579 nan 8.310 nan 0.000 0.482 287 I N -0.672 119.873 120.570 -0.042 0.000 2.934 287 I HA 0.797 4.967 4.170 -0.000 0.000 0.306 287 I C -1.277 174.894 176.117 0.090 0.000 1.110 287 I CA -1.285 60.017 61.300 0.004 0.000 1.019 287 I CB 1.864 39.767 38.000 -0.162 0.000 1.227 287 I HN 0.254 nan 8.210 nan 0.000 0.434 288 V N 2.747 122.784 119.914 0.206 0.000 2.350 288 V HA 0.394 4.513 4.120 -0.000 0.000 0.276 288 V C -0.920 175.338 176.094 0.273 0.000 1.028 288 V CA 0.080 62.525 62.300 0.241 0.000 0.860 288 V CB 0.882 32.859 31.823 0.257 0.000 0.990 288 V HN 0.746 nan 8.190 nan 0.000 0.453 289 D N 2.925 123.439 120.400 0.190 0.000 2.402 289 D HA 0.220 4.860 4.640 -0.000 0.000 0.252 289 D C 1.049 177.422 176.300 0.121 0.000 1.294 289 D CA -0.113 53.979 54.000 0.153 0.000 0.948 289 D CB 1.876 42.736 40.800 0.099 0.000 1.202 289 D HN 0.469 nan 8.370 nan 0.000 0.561 290 S N 1.293 117.055 115.700 0.103 0.000 2.507 290 S HA 0.013 4.482 4.470 -0.000 0.000 0.235 290 S C 1.743 176.381 174.600 0.064 0.000 0.988 290 S CA 0.544 58.792 58.200 0.080 0.000 0.944 290 S CB 0.083 63.302 63.200 0.032 0.000 0.762 290 S HN 0.395 nan 8.310 nan 0.000 0.526 291 G N 0.342 109.167 108.800 0.042 0.000 3.181 291 G HA2 0.349 4.308 3.960 -0.000 0.000 0.219 291 G HA3 0.349 4.308 3.960 -0.000 0.000 0.219 291 G C -0.048 174.864 174.900 0.021 0.000 1.182 291 G CA -0.097 45.005 45.100 0.004 0.000 0.791 291 G HN 0.467 nan 8.290 nan 0.000 0.537 292 T N -0.441 114.141 114.554 0.048 0.000 2.881 292 T HA 0.353 4.703 4.350 -0.000 0.000 0.290 292 T C 1.161 175.895 174.700 0.057 0.000 1.000 292 T CA -0.414 61.712 62.100 0.043 0.000 0.978 292 T CB 2.075 70.963 68.868 0.034 0.000 0.997 292 T HN -0.047 nan 8.240 nan 0.000 0.443 293 T N 2.879 117.463 114.554 0.049 0.000 2.668 293 T HA -0.023 4.327 4.350 -0.000 0.000 0.262 293 T C 1.094 175.825 174.700 0.050 0.000 1.045 293 T CA 1.041 63.176 62.100 0.059 0.000 1.152 293 T CB -0.129 68.765 68.868 0.044 0.000 0.864 293 T HN 0.429 nan 8.240 nan 0.000 0.419 294 N N 1.304 120.017 118.700 0.021 0.000 2.445 294 N HA 0.324 5.063 4.740 -0.000 0.000 0.264 294 N C -0.671 174.840 175.510 0.002 0.000 1.227 294 N CA -0.671 52.378 53.050 -0.003 0.000 0.963 294 N CB 0.221 38.683 38.487 -0.041 0.000 1.188 294 N HN 0.098 nan 8.380 nan 0.000 0.491 295 L N 1.314 122.529 121.223 -0.014 0.000 2.325 295 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 295 L C -0.177 176.679 176.870 -0.025 0.000 1.089 295 L CA 0.147 54.981 54.840 -0.009 0.000 0.836 295 L CB -0.232 41.816 42.059 -0.018 0.000 1.184 295 L HN 0.344 nan 8.230 nan 0.000 0.444 296 R N 6.018 126.505 120.500 -0.021 0.000 2.393 296 R HA 0.673 5.013 4.340 -0.000 0.000 0.310 296 R C -1.203 175.093 176.300 -0.008 0.000 0.968 296 R CA -0.743 55.335 56.100 -0.037 0.000 0.867 296 R CB 1.381 31.643 30.300 -0.063 0.000 1.124 296 R HN 0.606 nan 8.270 nan 0.000 0.450 297 L N 3.760 125.003 121.223 0.033 0.000 2.362 297 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 297 L C -2.321 174.599 176.870 0.083 0.000 1.002 297 L CA -2.684 52.212 54.840 0.092 0.000 0.818 297 L CB 2.265 44.443 42.059 0.198 0.000 1.298 297 L HN 0.254 nan 8.230 nan 0.000 0.420 298 P HA -0.049 nan 4.420 nan 0.000 0.265 298 P C 0.327 177.708 177.300 0.135 0.000 1.187 298 P CA 0.123 63.266 63.100 0.071 0.000 0.766 298 P CB 0.641 32.407 31.700 0.111 0.000 0.820 299 K N 4.339 124.804 120.400 0.108 0.000 2.049 299 K HA -0.315 4.005 4.320 -0.000 0.000 0.219 299 K C 1.751 178.464 176.600 0.188 0.000 1.056 299 K CA 2.265 58.639 56.287 0.145 0.000 0.946 299 K CB -0.203 32.358 32.500 0.102 0.000 0.723 299 K HN 0.270 nan 8.250 nan 0.000 0.453 300 K N 0.079 120.564 120.400 0.141 0.000 2.097 300 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 300 K C 1.854 178.522 176.600 0.115 0.000 1.049 300 K CA 1.380 57.728 56.287 0.103 0.000 0.933 300 K CB 0.146 32.678 32.500 0.053 0.000 0.717 300 K HN 0.091 nan 8.250 nan 0.000 0.442 301 V N 0.922 120.930 119.914 0.156 0.000 2.453 301 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 301 V C 1.975 178.167 176.094 0.164 0.000 1.048 301 V CA 1.497 63.905 62.300 0.179 0.000 1.049 301 V CB -0.609 31.362 31.823 0.247 0.000 0.672 301 V HN 0.311 nan 8.190 nan 0.000 0.457 302 F N 1.631 121.619 119.950 0.063 0.000 2.095 302 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 302 F C 2.370 178.206 175.800 0.059 0.000 1.104 302 F CA 2.133 60.169 58.000 0.060 0.000 1.232 302 F CB -0.238 38.798 39.000 0.059 0.000 0.987 302 F HN 0.214 nan 8.300 nan 0.000 0.475 303 E N 0.233 120.471 120.200 0.064 0.000 2.077 303 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 303 E C 2.370 178.895 176.600 -0.126 0.000 0.989 303 E CA 1.123 57.490 56.400 -0.055 0.000 0.800 303 E CB -0.484 29.255 29.700 0.065 0.000 0.746 303 E HN 0.512 nan 8.360 nan 0.000 0.452 304 A N 1.408 124.195 122.820 -0.055 0.000 1.930 304 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 304 A C 2.370 179.899 177.584 -0.091 0.000 1.175 304 A CA 1.495 53.499 52.037 -0.054 0.000 0.627 304 A CB -0.505 18.498 19.000 0.005 0.000 0.815 304 A HN 0.281 nan 8.150 nan 0.000 0.443 305 A N -0.531 122.227 122.820 -0.103 0.000 1.898 305 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 305 A C 2.194 179.670 177.584 -0.180 0.000 1.181 305 A CA 1.670 53.640 52.037 -0.112 0.000 0.620 305 A CB -0.866 18.085 19.000 -0.082 0.000 0.819 305 A HN 0.363 nan 8.150 nan 0.000 0.442 306 V N 0.325 120.037 119.914 -0.337 0.000 2.407 306 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 306 V C 2.413 178.256 176.094 -0.418 0.000 1.055 306 V CA 2.323 64.373 62.300 -0.417 0.000 1.049 306 V CB -0.701 30.757 31.823 -0.608 0.000 0.662 306 V HN 0.550 nan 8.190 nan 0.000 0.455 307 K N -0.039 120.179 120.400 -0.303 0.000 2.057 307 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 307 K C 2.498 178.982 176.600 -0.195 0.000 1.049 307 K CA 1.717 57.857 56.287 -0.245 0.000 0.931 307 K CB -0.382 32.024 32.500 -0.158 0.000 0.714 307 K HN 0.400 nan 8.250 nan 0.000 0.440 308 S N 0.909 116.524 115.700 -0.142 0.000 2.387 308 S HA -0.042 4.428 4.470 -0.000 0.000 0.226 308 S C 1.919 176.482 174.600 -0.061 0.000 1.026 308 S CA 0.717 58.867 58.200 -0.083 0.000 0.972 308 S CB -0.138 63.032 63.200 -0.051 0.000 0.814 308 S HN 0.184 nan 8.310 nan 0.000 0.477 309 I N 1.055 121.583 120.570 -0.069 0.000 2.315 309 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 309 I C 2.486 178.604 176.117 0.002 0.000 1.117 309 I CA 1.071 62.403 61.300 0.053 0.000 1.404 309 I CB -0.271 37.834 38.000 0.176 0.000 1.071 309 I HN 0.246 nan 8.210 nan 0.000 0.419 310 K N 1.077 121.296 120.400 -0.301 0.000 2.057 310 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 310 K C 2.289 178.832 176.600 -0.095 0.000 1.049 310 K CA 1.551 57.655 56.287 -0.305 0.000 0.931 310 K CB -0.265 31.903 32.500 -0.553 0.000 0.714 310 K HN 0.307 nan 8.250 nan 0.000 0.440 311 A N 1.421 124.182 122.820 -0.098 0.000 1.930 311 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 311 A C 2.342 179.915 177.584 -0.018 0.000 1.175 311 A CA 1.747 53.751 52.037 -0.055 0.000 0.627 311 A CB -0.581 18.385 19.000 -0.056 0.000 0.815 311 A HN 0.330 nan 8.150 nan 0.000 0.443 312 A N 0.080 122.906 122.820 0.009 0.000 1.968 312 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 312 A C 2.188 179.783 177.584 0.018 0.000 1.169 312 A CA 1.875 53.931 52.037 0.032 0.000 0.638 312 A CB -0.611 18.436 19.000 0.078 0.000 0.812 312 A HN 0.990 nan 8.150 nan 0.000 0.446 313 S N -0.055 115.660 115.700 0.025 0.000 2.597 313 S HA 0.055 4.525 4.470 -0.000 0.000 0.224 313 S C 1.428 176.021 174.600 -0.012 0.000 0.955 313 S CA 0.648 58.818 58.200 -0.051 0.000 0.933 313 S CB -0.488 62.644 63.200 -0.113 0.000 0.788 313 S HN 0.761 nan 8.310 nan 0.000 0.488 314 S N 1.993 117.687 115.700 -0.009 0.000 2.493 314 S HA -0.172 4.298 4.470 -0.000 0.000 0.243 314 S C 1.850 176.416 174.600 -0.057 0.000 0.991 314 S CA 1.370 59.554 58.200 -0.025 0.000 0.957 314 S CB -1.540 61.642 63.200 -0.031 0.000 0.756 314 S HN 0.789 nan 8.310 nan 0.000 0.521 315 T N -1.111 113.404 114.554 -0.064 0.000 3.051 315 T HA 0.113 4.462 4.350 -0.000 0.000 0.269 315 T C 0.342 174.978 174.700 -0.107 0.000 1.127 315 T CA 0.425 62.482 62.100 -0.072 0.000 1.107 315 T CB -0.382 68.452 68.868 -0.057 0.000 0.898 315 T HN 0.614 nan 8.240 nan 0.000 0.517 316 E N 0.639 120.739 120.200 -0.166 0.000 2.256 316 E HA 0.436 4.786 4.350 -0.000 0.000 0.268 316 E C -0.996 175.247 176.600 -0.594 0.000 0.877 316 E CA -1.061 55.130 56.400 -0.348 0.000 0.757 316 E CB 1.481 30.991 29.700 -0.317 0.000 1.183 316 E HN -0.004 nan 8.360 nan 0.000 0.418 317 K N 2.537 122.590 120.400 -0.579 0.000 2.185 317 K HA 0.479 4.798 4.320 -0.000 0.000 0.269 317 K C -0.832 175.382 176.600 -0.644 0.000 0.987 317 K CA -0.343 55.682 56.287 -0.437 0.000 0.865 317 K CB 0.720 33.118 32.500 -0.170 0.000 1.090 317 K HN 0.371 nan 8.250 nan 0.000 0.450 318 F N 3.124 123.160 119.950 0.143 0.000 2.522 318 F HA 0.357 4.884 4.527 -0.000 0.000 0.324 318 F C -1.487 174.405 175.800 0.153 0.000 1.077 318 F CA -2.085 55.916 58.000 0.002 0.000 0.944 318 F CB 1.367 40.181 39.000 -0.311 0.000 1.175 318 F HN 0.380 nan 8.300 nan 0.000 0.468 319 P HA 0.001 nan 4.420 nan 0.000 0.269 319 P C -0.139 177.366 177.300 0.341 0.000 1.215 319 P CA -0.060 63.176 63.100 0.227 0.000 0.780 319 P CB 1.138 32.921 31.700 0.138 0.000 0.898 320 D N 2.171 122.754 120.400 0.306 0.000 2.190 320 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 320 D C 2.131 178.613 176.300 0.303 0.000 0.992 320 D CA 1.890 56.097 54.000 0.346 0.000 0.854 320 D CB -0.780 40.157 40.800 0.228 0.000 0.936 320 D HN 0.665 nan 8.370 nan 0.000 0.462 321 G N 0.182 109.115 108.800 0.221 0.000 2.432 321 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 321 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 321 G C 1.425 176.431 174.900 0.176 0.000 1.135 321 G CA 0.276 45.481 45.100 0.176 0.000 0.767 321 G HN 0.251 nan 8.290 nan 0.000 0.550 322 F N 0.470 120.419 119.950 -0.002 0.000 2.102 322 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 322 F C 2.208 177.918 175.800 -0.150 0.000 1.105 322 F CA 1.174 59.073 58.000 -0.169 0.000 1.239 322 F CB -0.379 38.369 39.000 -0.420 0.000 0.991 322 F HN 0.225 nan 8.300 nan 0.000 0.474 323 W N -0.273 120.996 121.300 -0.052 0.000 2.525 323 W HA -0.047 4.613 4.660 -0.000 0.000 0.259 323 W C 1.737 178.354 176.519 0.163 0.000 1.253 323 W CA 0.098 57.330 57.345 -0.189 0.000 1.262 323 W CB -0.366 29.056 29.460 -0.063 0.000 1.122 323 W HN 0.053 nan 8.180 nan 0.000 0.607 324 L N 0.560 121.976 121.223 0.322 0.000 2.591 324 L HA 0.359 4.699 4.340 -0.000 0.000 0.228 324 L C 1.795 178.784 176.870 0.197 0.000 1.133 324 L CA 1.328 56.339 54.840 0.285 0.000 0.880 324 L CB -0.647 41.536 42.059 0.207 0.000 1.033 324 L HN 0.121 nan 8.230 nan 0.000 0.450 325 G N -0.467 108.434 108.800 0.168 0.000 2.153 325 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 325 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 325 G C 0.937 175.874 174.900 0.061 0.000 0.994 325 G CA 0.817 45.974 45.100 0.095 0.000 0.698 325 G HN 0.518 nan 8.290 nan 0.000 0.521 326 E N -0.581 119.662 120.200 0.072 0.000 2.244 326 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 326 E C 1.357 178.000 176.600 0.073 0.000 0.939 326 E CA 0.751 57.192 56.400 0.068 0.000 0.884 326 E CB 0.119 29.863 29.700 0.072 0.000 0.850 326 E HN 0.841 nan 8.360 nan 0.000 0.481 327 Q N 1.480 121.337 119.800 0.096 0.000 2.306 327 Q HA 0.457 4.797 4.340 -0.000 0.000 0.265 327 Q C -0.438 175.651 176.000 0.149 0.000 1.022 327 Q CA -1.136 54.729 55.803 0.103 0.000 0.853 327 Q CB 1.533 30.327 28.738 0.094 0.000 1.327 327 Q HN -0.048 nan 8.270 nan 0.000 0.449 328 L N 0.020 121.301 121.223 0.097 0.000 2.439 328 L HA 0.686 5.026 4.340 -0.000 0.000 0.261 328 L C -0.574 176.301 176.870 0.008 0.000 1.153 328 L CA -0.625 54.272 54.840 0.095 0.000 0.808 328 L CB 0.692 42.772 42.059 0.035 0.000 1.126 328 L HN 0.483 nan 8.230 nan 0.000 0.460 329 V N 0.283 120.149 119.914 -0.081 0.000 2.604 329 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 329 V C -0.419 175.416 176.094 -0.430 0.000 1.043 329 V CA -0.299 61.749 62.300 -0.420 0.000 0.888 329 V CB 1.679 32.964 31.823 -0.897 0.000 0.995 329 V HN 1.070 nan 8.190 nan 0.000 0.429 330 c N 3.818 122.090 118.600 -0.547 0.000 2.634 330 c HA 0.715 5.285 4.570 -0.000 0.000 0.313 330 c C -0.839 172.964 174.090 -0.478 0.000 1.198 330 c CA -0.931 55.192 56.329 -0.344 0.000 1.605 330 c CB 1.647 44.056 42.510 -0.169 0.000 2.196 330 c HN 0.874 nan 8.230 nan 0.000 0.486 331 W N 1.063 122.376 121.300 0.023 0.000 2.950 331 W HA 0.418 5.078 4.660 -0.000 0.000 0.340 331 W C -0.145 176.379 176.519 0.007 0.000 1.139 331 W CA -0.472 56.882 57.345 0.014 0.000 1.188 331 W CB 1.177 30.640 29.460 0.005 0.000 1.426 331 W HN 0.720 nan 8.180 nan 0.000 0.531 332 Q N 1.639 121.579 119.800 0.234 0.000 2.333 332 Q HA 0.252 4.592 4.340 -0.000 0.000 0.299 332 Q C 0.441 176.520 176.000 0.132 0.000 1.067 332 Q CA 0.189 56.072 55.803 0.134 0.000 0.943 332 Q CB 0.841 29.640 28.738 0.101 0.000 1.233 332 Q HN 0.473 nan 8.270 nan 0.000 0.401 333 A N 3.268 126.141 122.820 0.088 0.000 2.592 333 A HA 0.230 4.549 4.320 -0.000 0.000 0.250 333 A C 1.279 178.908 177.584 0.075 0.000 1.017 333 A CA 0.903 52.985 52.037 0.075 0.000 0.794 333 A CB -1.023 18.001 19.000 0.040 0.000 0.917 333 A HN 1.460 nan 8.150 nan 0.000 0.515 334 G N 1.797 110.652 108.800 0.091 0.000 2.184 334 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.264 334 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.264 334 G C 0.917 175.852 174.900 0.059 0.000 0.975 334 G CA 1.395 46.546 45.100 0.086 0.000 0.642 334 G HN 2.221 nan 8.290 nan 0.000 0.536 335 T N -1.503 113.073 114.554 0.037 0.000 3.122 335 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 335 T C 0.956 175.493 174.700 -0.271 0.000 1.067 335 T CA 0.921 62.998 62.100 -0.038 0.000 0.966 335 T CB 0.147 69.034 68.868 0.032 0.000 1.002 335 T HN 0.397 nan 8.240 nan 0.000 0.542 336 T N 5.975 120.291 114.554 -0.397 0.000 2.800 336 T HA 0.120 4.470 4.350 -0.000 0.000 0.283 336 T C -2.033 171.985 174.700 -1.136 0.000 0.999 336 T CA -0.455 60.987 62.100 -1.097 0.000 1.176 336 T CB 0.601 68.684 68.868 -1.308 0.000 0.973 336 T HN 0.282 nan 8.240 nan 0.000 0.519 337 P HA 0.110 nan 4.420 nan 0.000 0.220 337 P C 0.294 177.423 177.300 -0.285 0.000 1.806 337 P CA -0.397 62.371 63.100 -0.552 0.000 0.976 337 P CB -0.307 31.141 31.700 -0.419 0.000 1.952 338 W N 2.283 123.511 121.300 -0.121 0.000 2.305 338 W HA -0.290 4.370 4.660 -0.000 0.000 0.308 338 W C 2.124 178.705 176.519 0.103 0.000 1.226 338 W CA 1.600 58.938 57.345 -0.013 0.000 1.253 338 W CB -1.522 27.914 29.460 -0.041 0.000 1.146 338 W HN 0.304 nan 8.180 nan 0.000 0.507 339 N N 1.557 120.420 118.700 0.271 0.000 2.364 339 N HA -0.188 4.552 4.740 -0.000 0.000 0.183 339 N C 1.439 177.019 175.510 0.117 0.000 1.022 339 N CA 1.890 55.044 53.050 0.173 0.000 0.883 339 N CB -1.014 37.517 38.487 0.073 0.000 0.965 339 N HN 0.432 nan 8.380 nan 0.000 0.438 340 I N -4.030 116.582 120.570 0.070 0.000 3.059 340 I HA 0.226 4.395 4.170 -0.000 0.000 0.270 340 I C -0.421 175.660 176.117 -0.061 0.000 1.238 340 I CA -0.158 61.116 61.300 -0.043 0.000 1.478 340 I CB -0.235 37.673 38.000 -0.153 0.000 1.097 340 I HN -0.160 nan 8.210 nan 0.000 0.455 341 F N 3.997 124.052 119.950 0.174 0.000 2.385 341 F HA 0.512 5.038 4.527 -0.000 0.000 0.336 341 F C -1.939 174.025 175.800 0.273 0.000 1.100 341 F CA -2.567 55.597 58.000 0.273 0.000 1.116 341 F CB 0.488 39.663 39.000 0.292 0.000 1.166 341 F HN -0.114 nan 8.300 nan 0.000 0.511 342 P HA 0.208 nan 4.420 nan 0.000 0.279 342 P C -0.814 176.732 177.300 0.409 0.000 1.252 342 P CA -0.297 63.015 63.100 0.353 0.000 0.811 342 P CB 1.760 33.613 31.700 0.255 0.000 1.035 343 V N 0.108 120.183 119.914 0.270 0.000 2.834 343 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 343 V C 0.112 176.324 176.094 0.195 0.000 1.066 343 V CA -0.518 61.931 62.300 0.249 0.000 1.052 343 V CB 0.323 32.239 31.823 0.154 0.000 1.021 343 V HN 0.314 nan 8.190 nan 0.000 0.480 344 I N 2.727 123.401 120.570 0.174 0.000 2.436 344 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 344 I C -0.126 176.001 176.117 0.015 0.000 1.010 344 I CA -0.179 61.160 61.300 0.066 0.000 1.098 344 I CB 2.028 40.038 38.000 0.016 0.000 1.266 344 I HN 0.705 nan 8.210 nan 0.000 0.434 345 S N 7.060 122.739 115.700 -0.036 0.000 2.454 345 S HA 0.645 5.115 4.470 -0.000 0.000 0.306 345 S C -0.464 174.044 174.600 -0.153 0.000 1.100 345 S CA -0.624 57.504 58.200 -0.120 0.000 1.087 345 S CB 1.380 64.496 63.200 -0.141 0.000 1.019 345 S HN 0.353 nan 8.310 nan 0.000 0.480 346 L N 3.637 124.701 121.223 -0.265 0.000 2.305 346 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 346 L C -1.316 175.316 176.870 -0.397 0.000 1.013 346 L CA -0.806 53.865 54.840 -0.281 0.000 0.819 346 L CB 0.717 42.587 42.059 -0.315 0.000 1.227 346 L HN 0.606 nan 8.230 nan 0.000 0.417 347 Y N 3.921 123.968 120.300 -0.421 0.000 2.313 347 Y HA 0.497 5.047 4.550 -0.000 0.000 0.332 347 Y C 0.113 175.728 175.900 -0.476 0.000 1.071 347 Y CA -0.379 57.444 58.100 -0.461 0.000 1.169 347 Y CB 1.054 39.289 38.460 -0.376 0.000 1.192 347 Y HN 0.358 nan 8.280 nan 0.000 0.487 348 L N 4.216 125.076 121.223 -0.604 0.000 2.334 348 L HA 0.478 4.818 4.340 -0.000 0.000 0.276 348 L C 0.069 176.715 176.870 -0.373 0.000 1.014 348 L CA -1.093 53.403 54.840 -0.573 0.000 0.815 348 L CB 1.770 43.291 42.059 -0.896 0.000 1.268 348 L HN 0.619 nan 8.230 nan 0.000 0.428 349 M N 1.669 121.204 119.600 -0.108 0.000 2.260 349 M HA 0.159 4.639 4.480 -0.000 0.000 0.348 349 M C 0.488 176.894 176.300 0.177 0.000 1.342 349 M CA 0.409 55.736 55.300 0.044 0.000 1.040 349 M CB 0.577 33.224 32.600 0.078 0.000 1.810 349 M HN 0.727 nan 8.290 nan 0.000 0.453 350 G N 3.443 112.402 108.800 0.265 0.000 2.537 350 G HA2 0.248 4.207 3.960 -0.000 0.000 0.297 350 G HA3 0.248 4.207 3.960 -0.000 0.000 0.297 350 G C -0.051 175.023 174.900 0.290 0.000 1.310 350 G CA -0.460 44.897 45.100 0.428 0.000 1.027 350 G HN 0.897 nan 8.290 nan 0.000 0.505 351 E N -1.491 118.868 120.200 0.265 0.000 2.385 351 E HA 0.054 4.404 4.350 -0.000 0.000 0.194 351 E C 0.371 177.044 176.600 0.121 0.000 1.013 351 E CA -0.007 56.489 56.400 0.161 0.000 0.866 351 E CB 0.509 30.273 29.700 0.106 0.000 0.832 351 E HN 0.077 nan 8.360 nan 0.000 0.500 352 V N 2.124 122.124 119.914 0.142 0.000 2.567 352 V HA 0.054 4.174 4.120 -0.000 0.000 0.289 352 V C 0.465 176.624 176.094 0.108 0.000 1.049 352 V CA -0.470 61.895 62.300 0.109 0.000 0.969 352 V CB 1.585 33.475 31.823 0.112 0.000 0.995 352 V HN 0.074 nan 8.190 nan 0.000 0.471 353 T N 5.572 120.174 114.554 0.080 0.000 2.905 353 T HA -0.014 4.335 4.350 -0.000 0.000 0.299 353 T C 0.947 175.694 174.700 0.078 0.000 1.024 353 T CA 0.479 62.621 62.100 0.071 0.000 1.151 353 T CB -0.335 68.564 68.868 0.052 0.000 0.987 353 T HN 0.861 nan 8.240 nan 0.000 0.535 354 N N 0.977 119.724 118.700 0.078 0.000 2.741 354 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 354 N C -0.120 175.453 175.510 0.104 0.000 1.112 354 N CA 0.930 54.027 53.050 0.078 0.000 0.750 354 N CB -0.740 37.783 38.487 0.062 0.000 1.119 354 N HN 0.832 nan 8.380 nan 0.000 0.561 355 Q N 0.533 120.412 119.800 0.132 0.000 2.353 355 Q HA 0.580 4.920 4.340 -0.000 0.000 0.268 355 Q C -0.553 175.575 176.000 0.214 0.000 1.045 355 Q CA -0.507 55.402 55.803 0.176 0.000 0.811 355 Q CB 1.541 30.395 28.738 0.194 0.000 1.305 355 Q HN 0.300 nan 8.270 nan 0.000 0.447 356 S N 2.241 118.088 115.700 0.245 0.000 2.704 356 S HA 0.870 5.340 4.470 -0.000 0.000 0.296 356 S C -0.838 173.946 174.600 0.308 0.000 1.138 356 S CA -0.723 57.617 58.200 0.233 0.000 0.875 356 S CB 1.174 64.476 63.200 0.171 0.000 1.151 356 S HN 0.595 nan 8.310 nan 0.000 0.500 357 F N -1.348 118.630 119.950 0.046 0.000 2.664 357 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 357 F C -0.694 174.923 175.800 -0.304 0.000 1.108 357 F CA -1.335 56.538 58.000 -0.213 0.000 0.957 357 F CB 1.384 39.993 39.000 -0.652 0.000 1.365 357 F HN 0.941 nan 8.300 nan 0.000 0.475 358 R N 1.895 122.160 120.500 -0.391 0.000 2.750 358 R HA 0.838 5.178 4.340 -0.000 0.000 0.281 358 R C -1.518 174.502 176.300 -0.467 0.000 0.972 358 R CA -0.962 54.668 56.100 -0.784 0.000 0.912 358 R CB 2.503 31.950 30.300 -1.423 0.000 1.187 358 R HN 0.989 nan 8.270 nan 0.000 0.464 359 I N -0.727 119.514 120.570 -0.549 0.000 2.433 359 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 359 I C -1.083 174.894 176.117 -0.233 0.000 1.001 359 I CA -0.702 60.325 61.300 -0.455 0.000 1.119 359 I CB 2.499 39.927 38.000 -0.953 0.000 1.289 359 I HN 0.517 nan 8.210 nan 0.000 0.438 360 T N 7.176 121.739 114.554 0.015 0.000 2.792 360 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 360 T C -0.165 174.647 174.700 0.186 0.000 0.990 360 T CA -0.329 61.804 62.100 0.055 0.000 0.960 360 T CB 1.473 70.346 68.868 0.008 0.000 0.939 360 T HN 0.431 nan 8.240 nan 0.000 0.439 361 I N 3.385 124.055 120.570 0.165 0.000 2.493 361 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 361 I C -0.290 175.932 176.117 0.175 0.000 0.998 361 I CA -1.021 60.384 61.300 0.175 0.000 1.137 361 I CB 1.547 39.687 38.000 0.232 0.000 1.310 361 I HN 0.322 nan 8.210 nan 0.000 0.445 362 L N 5.991 127.269 121.223 0.092 0.000 2.365 362 L HA 0.444 4.784 4.340 -0.000 0.000 0.267 362 L C -1.436 175.339 176.870 -0.159 0.000 1.033 362 L CA -1.570 53.293 54.840 0.038 0.000 0.802 362 L CB 1.250 43.279 42.059 -0.051 0.000 1.267 362 L HN 0.370 nan 8.230 nan 0.000 0.457 363 P HA -0.153 nan 4.420 nan 0.000 0.222 363 P C 0.718 177.709 177.300 -0.514 0.000 1.147 363 P CA 1.066 63.597 63.100 -0.949 0.000 0.790 363 P CB 0.324 31.781 31.700 -0.405 0.000 0.780 364 Q N -0.306 119.200 119.800 -0.489 0.000 2.364 364 Q HA -0.142 4.198 4.340 -0.000 0.000 0.209 364 Q C 2.085 177.948 176.000 -0.229 0.000 0.977 364 Q CA 1.452 56.919 55.803 -0.560 0.000 0.885 364 Q CB -0.581 27.723 28.738 -0.724 0.000 0.941 364 Q HN 0.337 nan 8.270 nan 0.000 0.464 365 Q N -1.689 118.009 119.800 -0.169 0.000 2.226 365 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 365 Q C 1.299 177.323 176.000 0.039 0.000 0.945 365 Q CA 0.954 56.738 55.803 -0.032 0.000 0.861 365 Q CB -0.141 28.611 28.738 0.024 0.000 0.953 365 Q HN 0.697 nan 8.270 nan 0.000 0.490 366 Y N -1.249 119.070 120.300 0.031 0.000 2.511 366 Y HA 0.394 4.944 4.550 -0.000 0.000 0.279 366 Y C -0.152 175.755 175.900 0.011 0.000 1.157 366 Y CA -0.307 57.794 58.100 0.001 0.000 1.300 366 Y CB -0.100 38.354 38.460 -0.011 0.000 1.052 366 Y HN -0.170 nan 8.280 nan 0.000 0.529 367 L N 3.089 124.289 121.223 -0.039 0.000 2.276 367 L HA 0.446 4.786 4.340 -0.000 0.000 0.286 367 L C 0.013 177.023 176.870 0.233 0.000 1.024 367 L CA -0.685 54.202 54.840 0.077 0.000 0.826 367 L CB 1.406 43.358 42.059 -0.178 0.000 1.211 367 L HN 0.097 nan 8.230 nan 0.000 0.422 368 R N 5.079 125.738 120.500 0.265 0.000 2.221 368 R HA 0.373 4.712 4.340 -0.000 0.000 0.327 368 R C -2.477 173.996 176.300 0.287 0.000 1.033 368 R CA -1.546 54.695 56.100 0.236 0.000 0.887 368 R CB 1.144 31.523 30.300 0.132 0.000 1.057 368 R HN 0.232 nan 8.270 nan 0.000 0.455 369 P HA -0.049 nan 4.420 nan 0.000 0.267 369 P C -1.190 176.097 177.300 -0.021 0.000 1.205 369 P CA -0.056 63.064 63.100 0.034 0.000 0.765 369 P CB 0.945 32.687 31.700 0.070 0.000 0.828 370 V N 0.297 120.152 119.914 -0.099 0.000 3.007 370 V HA 0.618 4.738 4.120 -0.000 0.000 0.311 370 V C -0.512 175.538 176.094 -0.073 0.000 1.120 370 V CA -1.378 60.891 62.300 -0.052 0.000 0.980 370 V CB 2.228 34.042 31.823 -0.015 0.000 1.033 370 V HN 0.206 nan 8.190 nan 0.000 0.429 371 E N 2.058 122.234 120.200 -0.040 0.000 2.290 371 E HA 0.281 4.631 4.350 -0.000 0.000 0.277 371 E C -0.360 176.218 176.600 -0.037 0.000 1.035 371 E CA 0.127 56.506 56.400 -0.035 0.000 0.873 371 E CB 1.012 30.701 29.700 -0.019 0.000 1.029 371 E HN 0.929 nan 8.360 nan 0.000 0.419 372 D N 2.703 123.078 120.400 -0.042 0.000 2.455 372 D HA -0.063 4.577 4.640 -0.000 0.000 0.241 372 D C 0.747 177.031 176.300 -0.027 0.000 1.138 372 D CA -0.001 53.976 54.000 -0.038 0.000 0.877 372 D CB 1.001 41.777 40.800 -0.040 0.000 1.187 372 D HN 0.296 nan 8.370 nan 0.000 0.451 373 V N 3.187 123.086 119.914 -0.024 0.000 2.944 373 V HA -0.187 3.933 4.120 -0.000 0.000 0.265 373 V C 1.795 177.879 176.094 -0.017 0.000 1.125 373 V CA 2.068 64.358 62.300 -0.018 0.000 1.145 373 V CB -0.986 30.828 31.823 -0.014 0.000 0.725 373 V HN 0.694 nan 8.190 nan 0.000 0.510 374 A N -1.948 120.861 122.820 -0.019 0.000 2.390 374 A HA 0.265 4.585 4.320 -0.000 0.000 0.232 374 A C 1.396 178.970 177.584 -0.015 0.000 1.233 374 A CA 0.841 52.868 52.037 -0.016 0.000 0.907 374 A CB 0.053 19.043 19.000 -0.017 0.000 0.967 374 A HN 0.443 nan 8.150 nan 0.000 0.512 375 T N 0.651 115.195 114.554 -0.017 0.000 7.366 375 T HA -0.249 4.100 4.350 -0.000 0.000 0.298 375 T C 0.947 175.638 174.700 -0.014 0.000 2.046 375 T CA 1.052 63.143 62.100 -0.015 0.000 3.126 375 T CB -2.549 66.311 68.868 -0.013 0.000 2.130 375 T HN 1.389 nan 8.240 nan 0.000 1.215 376 S N 0.776 116.467 115.700 -0.015 0.000 2.731 376 S HA 0.038 4.508 4.470 -0.000 0.000 0.249 376 S C 1.053 175.647 174.600 -0.010 0.000 1.390 376 S CA 0.126 58.319 58.200 -0.012 0.000 0.964 376 S CB 0.374 63.566 63.200 -0.013 0.000 0.965 376 S HN 0.589 nan 8.310 nan 0.000 0.579 377 Q N 0.078 119.875 119.800 -0.005 0.000 2.280 377 Q HA 0.181 4.521 4.340 -0.000 0.000 0.201 377 Q C -0.672 175.334 176.000 0.010 0.000 0.890 377 Q CA -0.193 55.609 55.803 -0.001 0.000 0.947 377 Q CB 0.023 28.761 28.738 -0.000 0.000 1.081 377 Q HN 0.585 nan 8.270 nan 0.000 0.502 378 D N 1.542 121.947 120.400 0.009 0.000 2.368 378 D HA 0.049 4.688 4.640 -0.000 0.000 0.240 378 D C -0.419 175.894 176.300 0.020 0.000 1.169 378 D CA 0.333 54.350 54.000 0.028 0.000 0.906 378 D CB 0.676 41.483 40.800 0.013 0.000 1.187 378 D HN -0.065 nan 8.370 nan 0.000 0.435 379 D N 0.663 121.107 120.400 0.073 0.000 2.317 379 D HA 0.247 4.887 4.640 -0.000 0.000 0.234 379 D C -0.401 175.869 176.300 -0.049 0.000 1.112 379 D CA -0.154 53.861 54.000 0.024 0.000 0.840 379 D CB 0.628 41.538 40.800 0.183 0.000 1.078 379 D HN 0.169 nan 8.370 nan 0.000 0.486 380 c N 2.666 121.052 118.600 -0.357 0.000 2.614 380 c HA 0.698 5.267 4.570 -0.000 0.000 0.320 380 c C -0.703 172.995 174.090 -0.655 0.000 1.200 380 c CA -0.747 55.394 56.329 -0.313 0.000 1.700 380 c CB 0.365 42.781 42.510 -0.157 0.000 2.275 380 c HN 0.555 nan 8.230 nan 0.000 0.492 381 Y N -0.260 120.095 120.300 0.092 0.000 2.609 381 Y HA 0.532 5.082 4.550 -0.000 0.000 0.336 381 Y C -0.146 175.849 175.900 0.159 0.000 1.129 381 Y CA -0.981 57.200 58.100 0.134 0.000 1.040 381 Y CB 1.266 39.831 38.460 0.176 0.000 1.310 381 Y HN 0.454 nan 8.280 nan 0.000 0.460 382 K N 1.100 121.685 120.400 0.309 0.000 2.203 382 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 382 K C -1.490 175.229 176.600 0.198 0.000 0.944 382 K CA -0.943 55.479 56.287 0.225 0.000 0.829 382 K CB 1.887 34.458 32.500 0.119 0.000 1.125 382 K HN 0.519 nan 8.250 nan 0.000 0.430 383 F N 2.001 121.808 119.950 -0.239 0.000 2.471 383 F HA 0.181 4.708 4.527 -0.000 0.000 0.365 383 F C 0.407 176.161 175.800 -0.076 0.000 1.095 383 F CA -0.598 57.201 58.000 -0.336 0.000 1.174 383 F CB 0.458 38.868 39.000 -0.984 0.000 1.105 383 F HN 0.618 nan 8.300 nan 0.000 0.535 384 A N 8.024 130.695 122.820 -0.249 0.000 2.640 384 A HA 0.407 4.727 4.320 -0.000 0.000 0.282 384 A C 0.025 177.421 177.584 -0.314 0.000 1.357 384 A CA -0.221 51.701 52.037 -0.191 0.000 0.946 384 A CB -1.131 17.855 19.000 -0.023 0.000 1.065 384 A HN 0.627 nan 8.150 nan 0.000 0.541 385 I N 1.117 121.280 120.570 -0.679 0.000 2.436 385 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 385 I C -0.047 176.008 176.117 -0.104 0.000 1.010 385 I CA -0.360 60.673 61.300 -0.444 0.000 1.098 385 I CB 2.264 39.894 38.000 -0.617 0.000 1.266 385 I HN 0.313 nan 8.210 nan 0.000 0.434 386 S N 4.312 119.992 115.700 -0.033 0.000 2.651 386 S HA 0.458 4.928 4.470 -0.000 0.000 0.279 386 S C -0.933 173.328 174.600 -0.566 0.000 1.148 386 S CA -0.911 57.134 58.200 -0.259 0.000 0.837 386 S CB 2.024 65.113 63.200 -0.185 0.000 1.138 386 S HN 0.645 nan 8.310 nan 0.000 0.478 387 Q N 0.503 119.695 119.800 -1.014 0.000 2.327 387 Q HA 0.542 4.882 4.340 -0.000 0.000 0.254 387 Q C -0.687 175.133 176.000 -0.299 0.000 0.952 387 Q CA -0.204 55.157 55.803 -0.735 0.000 0.884 387 Q CB 0.997 29.277 28.738 -0.763 0.000 1.224 387 Q HN 0.744 nan 8.270 nan 0.000 0.422 388 S N 0.882 116.480 115.700 -0.170 0.000 2.542 388 S HA 0.400 4.870 4.470 -0.000 0.000 0.293 388 S C -0.107 174.436 174.600 -0.095 0.000 1.089 388 S CA -0.259 57.872 58.200 -0.115 0.000 0.961 388 S CB 1.527 64.667 63.200 -0.099 0.000 1.062 388 S HN 0.712 nan 8.310 nan 0.000 0.483 389 S N 1.029 116.671 115.700 -0.097 0.000 2.578 389 S HA 0.139 4.608 4.470 -0.000 0.000 0.231 389 S C 0.704 175.210 174.600 -0.156 0.000 0.994 389 S CA 0.357 58.498 58.200 -0.099 0.000 0.956 389 S CB -0.082 63.083 63.200 -0.058 0.000 0.870 389 S HN 0.863 nan 8.310 nan 0.000 0.494 390 T N -1.781 112.675 114.554 -0.164 0.000 3.339 390 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 390 T C 0.800 175.363 174.700 -0.227 0.000 1.012 390 T CA 0.055 62.041 62.100 -0.190 0.000 0.937 390 T CB 0.038 68.823 68.868 -0.140 0.000 1.164 390 T HN 1.275 nan 8.240 nan 0.000 0.509 391 G N 1.083 109.739 108.800 -0.239 0.000 2.655 391 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.680 391 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.680 391 G C -0.466 174.362 174.900 -0.119 0.000 1.302 391 G CA -0.669 44.315 45.100 -0.194 0.000 0.872 391 G HN 0.486 nan 8.290 nan 0.000 0.540 392 T N 0.076 114.589 114.554 -0.069 0.000 2.901 392 T HA 0.472 4.822 4.350 -0.000 0.000 0.301 392 T C 0.420 175.081 174.700 -0.064 0.000 1.012 392 T CA 0.184 62.261 62.100 -0.038 0.000 1.135 392 T CB 1.291 70.159 68.868 -0.000 0.000 0.936 392 T HN 1.135 nan 8.240 nan 0.000 0.539 393 V N 5.239 125.124 119.914 -0.048 0.000 2.376 393 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 393 V C 0.055 176.151 176.094 0.003 0.000 1.015 393 V CA -0.676 61.601 62.300 -0.039 0.000 0.834 393 V CB 1.266 33.059 31.823 -0.049 0.000 1.001 393 V HN 0.900 nan 8.190 nan 0.000 0.428 394 M N 4.636 124.255 119.600 0.033 0.000 2.497 394 M HA 0.357 4.837 4.480 -0.000 0.000 0.336 394 M C 1.014 177.371 176.300 0.095 0.000 1.378 394 M CA 0.137 55.476 55.300 0.066 0.000 1.375 394 M CB 0.463 33.116 32.600 0.088 0.000 1.337 394 M HN 0.776 nan 8.290 nan 0.000 0.461 395 G N 1.093 109.940 108.800 0.078 0.000 2.535 395 G HA2 0.445 4.405 3.960 -0.000 0.000 0.282 395 G HA3 0.445 4.405 3.960 -0.000 0.000 0.282 395 G C 0.872 175.842 174.900 0.116 0.000 1.350 395 G CA -0.038 45.115 45.100 0.087 0.000 1.039 395 G HN 0.733 nan 8.290 nan 0.000 0.509 396 A N -1.113 121.780 122.820 0.121 0.000 1.972 396 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 396 A C 2.559 180.226 177.584 0.139 0.000 1.169 396 A CA 2.754 54.880 52.037 0.148 0.000 0.635 396 A CB -0.884 18.246 19.000 0.217 0.000 0.810 396 A HN 1.337 nan 8.150 nan 0.000 0.446 397 V N -2.246 117.741 119.914 0.121 0.000 2.626 397 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 397 V C 1.998 178.164 176.094 0.119 0.000 1.067 397 V CA 1.609 63.975 62.300 0.110 0.000 1.081 397 V CB -0.821 31.059 31.823 0.094 0.000 0.686 397 V HN 0.410 nan 8.190 nan 0.000 0.468 398 I N -0.131 120.527 120.570 0.147 0.000 2.400 398 I HA -0.020 4.150 4.170 -0.000 0.000 0.248 398 I C 2.653 178.952 176.117 0.303 0.000 1.109 398 I CA 1.590 63.020 61.300 0.217 0.000 1.425 398 I CB -0.985 37.133 38.000 0.198 0.000 1.094 398 I HN 0.313 nan 8.210 nan 0.000 0.425 399 M N 0.352 120.099 119.600 0.244 0.000 2.267 399 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 399 M C 1.868 178.251 176.300 0.138 0.000 1.063 399 M CA 1.506 56.953 55.300 0.245 0.000 1.090 399 M CB -0.523 32.172 32.600 0.158 0.000 1.392 399 M HN 0.225 nan 8.290 nan 0.000 0.422 400 E N 0.016 120.252 120.200 0.060 0.000 2.333 400 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 400 E C 1.970 178.510 176.600 -0.099 0.000 1.007 400 E CA 0.857 57.247 56.400 -0.017 0.000 0.845 400 E CB -0.201 29.506 29.700 0.013 0.000 0.766 400 E HN 0.635 nan 8.360 nan 0.000 0.507 401 G N -0.159 108.485 108.800 -0.261 0.000 2.880 401 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 401 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 401 G C 0.121 174.331 174.900 -1.149 0.000 1.157 401 G CA -0.046 44.607 45.100 -0.745 0.000 0.779 401 G HN -0.006 nan 8.290 nan 0.000 0.539 402 F N -2.269 117.718 119.950 0.062 0.000 2.613 402 F HA 0.472 4.998 4.527 -0.000 0.000 0.314 402 F C -0.924 174.944 175.800 0.112 0.000 1.075 402 F CA -1.746 56.308 58.000 0.089 0.000 0.945 402 F CB 1.492 40.593 39.000 0.169 0.000 1.310 402 F HN -0.101 nan 8.300 nan 0.000 0.467 403 Y N 2.247 122.619 120.300 0.120 0.000 2.350 403 Y HA 0.645 5.195 4.550 -0.000 0.000 0.340 403 Y C -0.982 174.817 175.900 -0.167 0.000 1.006 403 Y CA -1.436 56.652 58.100 -0.019 0.000 1.166 403 Y CB 0.776 39.223 38.460 -0.021 0.000 1.168 403 Y HN 0.297 nan 8.280 nan 0.000 0.502 404 V N 7.372 127.049 119.914 -0.395 0.000 2.409 404 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 404 V C -0.687 174.869 176.094 -0.897 0.000 1.020 404 V CA -1.032 60.810 62.300 -0.764 0.000 0.848 404 V CB 1.407 32.836 31.823 -0.657 0.000 0.990 404 V HN 0.552 nan 8.190 nan 0.000 0.430 405 V N 5.479 124.778 119.914 -1.025 0.000 2.350 405 V HA 0.420 4.540 4.120 -0.000 0.000 0.276 405 V C -0.439 175.153 176.094 -0.838 0.000 1.028 405 V CA -0.309 61.513 62.300 -0.797 0.000 0.860 405 V CB 1.019 32.479 31.823 -0.606 0.000 0.990 405 V HN 0.712 nan 8.190 nan 0.000 0.453 406 F N 2.940 122.382 119.950 -0.847 0.000 2.451 406 F HA 0.286 4.813 4.527 -0.000 0.000 0.356 406 F C 0.763 176.197 175.800 -0.609 0.000 1.178 406 F CA -0.419 57.017 58.000 -0.939 0.000 1.210 406 F CB 0.492 38.401 39.000 -1.818 0.000 1.504 406 F HN 0.431 nan 8.300 nan 0.000 0.598 407 D N 3.173 123.448 120.400 -0.209 0.000 2.517 407 D HA 0.119 4.758 4.640 -0.000 0.000 0.220 407 D C 1.388 177.705 176.300 0.028 0.000 1.158 407 D CA 0.045 53.997 54.000 -0.080 0.000 0.992 407 D CB 0.290 41.049 40.800 -0.068 0.000 1.058 407 D HN 0.440 nan 8.370 nan 0.000 0.516 408 R N 1.725 122.276 120.500 0.085 0.000 2.096 408 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 408 R C 2.043 178.451 176.300 0.180 0.000 1.127 408 R CA 1.418 57.658 56.100 0.234 0.000 0.968 408 R CB -0.055 30.409 30.300 0.273 0.000 0.861 408 R HN 0.378 nan 8.270 nan 0.000 0.440 409 A N 1.143 124.037 122.820 0.124 0.000 1.978 409 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 409 A C 1.762 179.374 177.584 0.047 0.000 1.170 409 A CA 1.273 53.364 52.037 0.089 0.000 0.636 409 A CB -0.176 18.867 19.000 0.072 0.000 0.810 409 A HN 0.233 nan 8.150 nan 0.000 0.448 410 R N -1.615 118.894 120.500 0.014 0.000 2.432 410 R HA 0.200 4.540 4.340 -0.000 0.000 0.260 410 R C 0.008 176.306 176.300 -0.002 0.000 0.935 410 R CA 0.224 56.308 56.100 -0.027 0.000 1.080 410 R CB 0.124 30.357 30.300 -0.111 0.000 1.155 410 R HN 0.474 nan 8.270 nan 0.000 0.531 411 K N 2.095 122.529 120.400 0.056 0.000 3.257 411 K HA -0.232 4.088 4.320 -0.000 0.000 0.270 411 K C -1.133 175.523 176.600 0.093 0.000 0.984 411 K CA 0.810 57.153 56.287 0.094 0.000 0.739 411 K CB -0.675 31.860 32.500 0.058 0.000 1.351 411 K HN 0.457 nan 8.250 nan 0.000 0.463 412 R N 0.040 120.591 120.500 0.086 0.000 2.710 412 R HA 0.607 4.947 4.340 -0.000 0.000 0.270 412 R C -0.919 175.431 176.300 0.083 0.000 1.021 412 R CA -1.161 55.002 56.100 0.105 0.000 0.889 412 R CB 1.111 31.442 30.300 0.052 0.000 1.243 412 R HN 0.079 nan 8.270 nan 0.000 0.464 413 I N 1.301 121.920 120.570 0.082 0.000 2.406 413 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 413 I C 0.123 176.106 176.117 -0.223 0.000 0.999 413 I CA -0.931 60.234 61.300 -0.225 0.000 1.124 413 I CB 2.226 40.009 38.000 -0.363 0.000 1.289 413 I HN 0.872 nan 8.210 nan 0.000 0.441 414 G N 5.356 113.799 108.800 -0.596 0.000 2.389 414 G HA2 0.713 4.673 3.960 -0.000 0.000 0.328 414 G HA3 0.713 4.673 3.960 -0.000 0.000 0.328 414 G C -1.280 173.043 174.900 -0.963 0.000 1.133 414 G CA -0.225 44.260 45.100 -1.025 0.000 0.891 414 G HN 0.339 nan 8.290 nan 0.000 0.485 415 F N 0.480 120.078 119.950 -0.586 0.000 2.529 415 F HA 0.725 5.251 4.527 -0.000 0.000 0.320 415 F C 0.391 176.022 175.800 -0.282 0.000 1.118 415 F CA -0.623 57.154 58.000 -0.371 0.000 0.915 415 F CB 2.706 41.524 39.000 -0.304 0.000 1.161 415 F HN 0.708 nan 8.300 nan 0.000 0.445 416 A N 1.606 124.457 122.820 0.051 0.000 2.539 416 A HA 0.751 5.070 4.320 -0.000 0.000 0.296 416 A C -1.304 176.486 177.584 0.342 0.000 1.073 416 A CA -0.869 51.239 52.037 0.119 0.000 0.700 416 A CB 1.180 20.099 19.000 -0.136 0.000 1.296 416 A HN 0.470 nan 8.150 nan 0.000 0.405 417 V N 1.787 121.881 119.914 0.299 0.000 2.557 417 V HA 0.155 4.275 4.120 -0.000 0.000 0.301 417 V C 1.239 177.426 176.094 0.154 0.000 1.026 417 V CA 0.534 62.928 62.300 0.157 0.000 1.137 417 V CB 0.991 32.847 31.823 0.055 0.000 0.917 417 V HN 0.922 nan 8.190 nan 0.000 0.484 418 S N 4.194 119.922 115.700 0.046 0.000 2.549 418 S HA 0.344 4.814 4.470 -0.000 0.000 0.279 418 S C 1.301 176.001 174.600 0.167 0.000 1.321 418 S CA -0.152 58.118 58.200 0.117 0.000 1.054 418 S CB 1.161 64.392 63.200 0.051 0.000 0.899 418 S HN 1.003 nan 8.310 nan 0.000 0.497 419 A N 3.281 126.153 122.820 0.087 0.000 2.172 419 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 419 A C 1.743 179.345 177.584 0.030 0.000 1.154 419 A CA 1.122 53.188 52.037 0.048 0.000 0.701 419 A CB -1.040 17.949 19.000 -0.018 0.000 0.789 419 A HN 1.219 nan 8.150 nan 0.000 0.465 420 c N -0.825 117.795 118.600 0.033 0.000 2.994 420 c HA 0.397 4.966 4.570 -0.000 0.000 0.284 420 c C 0.710 174.797 174.090 -0.005 0.000 1.404 420 c CA -0.443 55.881 56.329 -0.009 0.000 1.775 420 c CB -1.912 40.583 42.510 -0.026 0.000 2.458 420 c HN 0.648 nan 8.230 nan 0.000 0.593 421 H N 0.284 119.324 119.070 -0.050 0.000 2.629 421 H HA 0.545 5.100 4.556 -0.000 0.000 0.357 421 H C -0.702 174.610 175.328 -0.026 0.000 1.121 421 H CA -0.277 55.722 56.048 -0.082 0.000 1.406 421 H CB 0.907 30.570 29.762 -0.165 0.000 1.456 421 H HN 0.152 nan 8.280 nan 0.000 0.579 422 V N 5.794 125.635 119.914 -0.121 0.000 2.530 422 V HA 0.176 4.295 4.120 -0.000 0.000 0.282 422 V C 0.669 176.625 176.094 -0.230 0.000 1.048 422 V CA -0.026 62.128 62.300 -0.243 0.000 0.997 422 V CB 0.262 31.964 31.823 -0.201 0.000 0.987 422 V HN 1.043 nan 8.190 nan 0.000 0.477 423 H N 2.595 121.441 119.070 -0.373 0.000 3.015 423 H HA 0.699 5.255 4.556 -0.000 0.000 0.282 423 H C -1.440 173.688 175.328 -0.334 0.000 1.508 423 H CA -0.844 55.009 56.048 -0.324 0.000 1.209 423 H CB 1.770 31.392 29.762 -0.234 0.000 1.869 423 H HN 0.627 nan 8.280 nan 0.000 0.591 424 D N -1.242 119.091 120.400 -0.112 0.000 2.727 424 D HA 0.085 4.724 4.640 -0.000 0.000 0.264 424 D C 1.004 177.282 176.300 -0.038 0.000 1.101 424 D CA -0.574 53.328 54.000 -0.163 0.000 1.122 424 D CB 0.879 41.594 40.800 -0.142 0.000 1.390 424 D HN 0.569 nan 8.370 nan 0.000 0.606 425 E N -0.209 119.836 120.200 -0.260 0.000 2.418 425 E HA -0.060 4.290 4.350 -0.000 0.000 0.197 425 E C 0.979 177.325 176.600 -0.424 0.000 1.026 425 E CA 0.833 56.998 56.400 -0.391 0.000 0.862 425 E CB -0.534 28.805 29.700 -0.601 0.000 0.799 425 E HN 0.594 nan 8.360 nan 0.000 0.518 426 F N 0.601 120.586 119.950 0.058 0.000 2.678 426 F HA 0.337 4.863 4.527 -0.000 0.000 0.291 426 F C 1.258 177.084 175.800 0.044 0.000 1.123 426 F CA -0.243 57.786 58.000 0.049 0.000 1.395 426 F CB 0.539 39.571 39.000 0.053 0.000 1.121 426 F HN -0.228 nan 8.300 nan 0.000 0.592 427 R N -0.718 119.896 120.500 0.191 0.000 2.771 427 R HA 0.570 4.910 4.340 -0.000 0.000 0.274 427 R C -0.986 175.357 176.300 0.071 0.000 0.987 427 R CA -0.603 55.571 56.100 0.123 0.000 0.908 427 R CB 2.251 32.629 30.300 0.130 0.000 1.213 427 R HN -0.194 nan 8.270 nan 0.000 0.468 428 T N -0.105 114.472 114.554 0.039 0.000 2.896 428 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 428 T C -0.813 173.900 174.700 0.022 0.000 1.108 428 T CA -0.418 61.707 62.100 0.042 0.000 1.004 428 T CB 1.587 70.406 68.868 -0.082 0.000 1.159 428 T HN 0.674 nan 8.240 nan 0.000 0.499 429 A N 1.752 124.518 122.820 -0.089 0.000 2.406 429 A HA 0.772 5.092 4.320 -0.000 0.000 0.243 429 A C 0.390 177.880 177.584 -0.157 0.000 1.082 429 A CA 0.160 52.029 52.037 -0.279 0.000 0.786 429 A CB -0.333 18.174 19.000 -0.823 0.000 1.029 429 A HN 1.510 nan 8.150 nan 0.000 0.495 430 A N -0.115 122.716 122.820 0.018 0.000 2.587 430 A HA 0.652 4.972 4.320 -0.000 0.000 0.293 430 A C -1.306 176.363 177.584 0.141 0.000 1.087 430 A CA -0.403 51.673 52.037 0.065 0.000 0.692 430 A CB 1.488 20.503 19.000 0.025 0.000 1.291 430 A HN 1.417 nan 8.150 nan 0.000 0.407 431 V N 1.668 121.640 119.914 0.097 0.000 2.447 431 V HA 0.537 4.656 4.120 -0.000 0.000 0.292 431 V C -0.621 175.425 176.094 -0.080 0.000 1.021 431 V CA -0.293 62.022 62.300 0.025 0.000 0.850 431 V CB 1.233 33.131 31.823 0.125 0.000 1.005 431 V HN 0.943 nan 8.190 nan 0.000 0.426 432 E N 2.457 122.506 120.200 -0.253 0.000 2.340 432 E HA 0.848 5.197 4.350 -0.000 0.000 0.273 432 E C -0.116 176.084 176.600 -0.666 0.000 0.891 432 E CA -0.727 55.480 56.400 -0.321 0.000 0.757 432 E CB 3.019 32.675 29.700 -0.074 0.000 1.231 432 E HN 0.869 nan 8.360 nan 0.000 0.439 433 G N 1.637 109.890 108.800 -0.912 0.000 2.495 433 G HA2 0.473 4.432 3.960 -0.000 0.000 0.294 433 G HA3 0.473 4.432 3.960 -0.000 0.000 0.294 433 G C -2.981 171.559 174.900 -0.601 0.000 1.397 433 G CA -0.735 43.634 45.100 -1.218 0.000 0.790 433 G HN 0.376 nan 8.290 nan 0.000 0.486 434 P HA 0.784 nan 4.420 nan 0.000 0.285 434 P C -1.612 175.302 177.300 -0.643 0.000 1.285 434 P CA -0.629 62.243 63.100 -0.380 0.000 0.854 434 P CB 1.749 33.512 31.700 0.106 0.000 1.180 435 F N -1.085 118.886 119.950 0.036 0.000 2.540 435 F HA 0.287 4.814 4.527 -0.000 0.000 0.317 435 F C 0.204 176.041 175.800 0.061 0.000 1.104 435 F CA -1.147 56.889 58.000 0.060 0.000 0.913 435 F CB 1.969 41.037 39.000 0.112 0.000 1.170 435 F HN -0.076 nan 8.300 nan 0.000 0.450 436 V N 2.268 122.307 119.914 0.208 0.000 2.470 436 V HA 0.319 4.439 4.120 -0.000 0.000 0.276 436 V C -0.143 176.020 176.094 0.116 0.000 1.040 436 V CA 0.193 62.573 62.300 0.132 0.000 1.008 436 V CB 0.640 32.517 31.823 0.090 0.000 0.990 436 V HN 0.825 nan 8.190 nan 0.000 0.477 437 T N 6.647 121.258 114.554 0.096 0.000 2.937 437 T HA 0.536 4.886 4.350 -0.000 0.000 0.297 437 T C -0.440 174.287 174.700 0.045 0.000 0.991 437 T CA -0.451 61.682 62.100 0.055 0.000 0.990 437 T CB 1.048 69.948 68.868 0.054 0.000 0.991 437 T HN 0.328 nan 8.240 nan 0.000 0.440 438 L N 2.406 123.645 121.223 0.025 0.000 2.379 438 L HA 0.429 4.768 4.340 -0.000 0.000 0.269 438 L C 0.402 177.283 176.870 0.018 0.000 1.084 438 L CA -0.672 54.182 54.840 0.023 0.000 0.802 438 L CB 0.452 42.520 42.059 0.015 0.000 1.175 438 L HN 0.733 nan 8.230 nan 0.000 0.448 439 D N 1.961 122.374 120.400 0.021 0.000 2.751 439 D HA -0.228 4.412 4.640 -0.000 0.000 0.233 439 D C 1.148 177.462 176.300 0.023 0.000 1.149 439 D CA 0.757 54.768 54.000 0.018 0.000 0.682 439 D CB -0.428 40.377 40.800 0.009 0.000 1.068 439 D HN 0.628 nan 8.370 nan 0.000 0.429 440 M N -0.403 119.217 119.600 0.033 0.000 2.358 440 M HA -0.148 4.331 4.480 -0.000 0.000 0.264 440 M C 1.971 178.298 176.300 0.046 0.000 1.064 440 M CA 1.344 56.668 55.300 0.041 0.000 1.093 440 M CB -0.146 32.484 32.600 0.051 0.000 1.401 440 M HN 0.075 nan 8.290 nan 0.000 0.440 441 E N 0.476 120.701 120.200 0.041 0.000 2.268 441 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 441 E C 1.069 177.691 176.600 0.038 0.000 0.995 441 E CA 0.687 57.112 56.400 0.041 0.000 0.836 441 E CB -0.090 29.629 29.700 0.032 0.000 0.763 441 E HN 0.515 nan 8.360 nan 0.000 0.491 442 D N 0.037 120.455 120.400 0.029 0.000 2.363 442 D HA -0.057 4.583 4.640 -0.000 0.000 0.220 442 D C 1.354 177.676 176.300 0.036 0.000 0.994 442 D CA 0.446 54.460 54.000 0.024 0.000 0.890 442 D CB -0.002 40.803 40.800 0.009 0.000 0.906 442 D HN 0.242 nan 8.370 nan 0.000 0.530 443 c N 0.765 119.394 118.600 0.049 0.000 2.514 443 c HA 0.183 4.753 4.570 -0.000 0.000 0.271 443 c C 1.657 175.812 174.090 0.107 0.000 1.399 443 c CA -0.367 56.001 56.329 0.066 0.000 1.765 443 c CB -0.844 41.711 42.510 0.075 0.000 1.893 443 c HN 0.206 nan 8.230 nan 0.000 0.531 444 G N -0.841 108.023 108.800 0.107 0.000 2.432 444 G HA2 0.387 4.346 3.960 -0.000 0.000 0.257 444 G HA3 0.387 4.346 3.960 -0.000 0.000 0.257 444 G C -1.004 174.004 174.900 0.180 0.000 1.238 444 G CA 0.055 45.241 45.100 0.144 0.000 0.838 444 G HN 0.409 nan 8.290 nan 0.000 0.547 445 Y N 2.594 122.954 120.300 0.101 0.000 2.308 445 Y HA 0.383 4.933 4.550 -0.000 0.000 0.329 445 Y C 0.293 176.250 175.900 0.096 0.000 1.111 445 Y CA -0.891 57.277 58.100 0.113 0.000 1.179 445 Y CB 0.924 39.496 38.460 0.187 0.000 1.201 445 Y HN 0.484 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.332 118.700 -0.613 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.786 53.050 -0.441 0.000 0.885 446 N CB 0.000 38.331 38.487 -0.259 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667