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 2qmf_1_A 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 LDMEDcGYNI 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 3.964 3.960 0.007 0.000 0.244 58 G C 0.000 174.946 174.900 0.077 0.000 0.946 58 G CA 0.000 45.161 45.100 0.101 0.000 0.502 59 S N 0.935 116.687 115.700 0.086 0.000 2.557 59 S HA 0.260 4.734 4.470 0.007 0.000 0.223 59 S C 0.043 174.379 174.600 -0.440 0.000 0.969 59 S CA -0.007 58.091 58.200 -0.170 0.000 0.927 59 S CB -0.123 62.916 63.200 -0.268 0.000 0.806 59 S HN 0.467 nan 8.310 nan 0.000 0.489 60 F N 0.311 120.288 119.950 0.044 0.000 2.679 60 F HA 0.340 4.871 4.527 0.007 0.000 0.354 60 F C 1.128 176.953 175.800 0.042 0.000 1.423 60 F CA -0.570 57.460 58.000 0.050 0.000 1.141 60 F CB -0.013 39.026 39.000 0.065 0.000 1.168 60 F HN -0.129 nan 8.300 nan 0.000 0.530 61 V N -0.063 119.920 119.914 0.115 0.000 2.568 61 V HA -0.306 3.818 4.120 0.007 0.000 0.253 61 V C 2.360 178.512 176.094 0.097 0.000 1.072 61 V CA 2.300 64.651 62.300 0.084 0.000 1.084 61 V CB -0.331 31.515 31.823 0.039 0.000 0.676 61 V HN 0.608 nan 8.190 nan 0.000 0.469 62 E N -0.386 119.886 120.200 0.119 0.000 2.268 62 E HA -0.165 4.190 4.350 0.007 0.000 0.195 62 E C 2.017 178.715 176.600 0.163 0.000 0.995 62 E CA 1.116 57.597 56.400 0.135 0.000 0.836 62 E CB -0.014 29.763 29.700 0.129 0.000 0.763 62 E HN 0.605 nan 8.360 nan 0.000 0.491 63 M N -0.037 119.667 119.600 0.172 0.000 2.367 63 M HA 0.140 4.624 4.480 0.007 0.000 0.256 63 M C 0.021 176.379 176.300 0.097 0.000 1.091 63 M CA -0.219 55.171 55.300 0.150 0.000 1.049 63 M CB 1.470 34.167 32.600 0.161 0.000 1.406 63 M HN -0.170 nan 8.290 nan 0.000 0.498 64 V N 2.888 122.855 119.914 0.089 0.000 2.599 64 V HA -0.078 4.046 4.120 0.007 0.000 0.300 64 V C 0.135 176.230 176.094 0.001 0.000 1.034 64 V CA 0.750 63.076 62.300 0.042 0.000 1.115 64 V CB 0.294 32.141 31.823 0.039 0.000 0.934 64 V HN 0.548 nan 8.190 nan 0.000 0.485 65 D N 2.919 123.308 120.400 -0.018 0.000 2.907 65 D HA -0.163 4.481 4.640 0.007 0.000 0.226 65 D C 0.838 177.094 176.300 -0.073 0.000 1.141 65 D CA 1.214 55.187 54.000 -0.045 0.000 0.779 65 D CB -1.087 39.683 40.800 -0.050 0.000 1.095 65 D HN 0.913 nan 8.370 nan 0.000 0.430 66 N N 0.002 118.673 118.700 -0.048 0.000 2.336 66 N HA 0.005 4.749 4.740 0.007 0.000 0.189 66 N C 0.418 175.899 175.510 -0.049 0.000 1.113 66 N CA 0.130 53.149 53.050 -0.052 0.000 0.858 66 N CB 0.202 38.717 38.487 0.047 0.000 0.970 66 N HN 0.344 nan 8.380 nan 0.000 0.471 67 L N -0.039 121.143 121.223 -0.068 0.000 2.334 67 L HA 0.567 4.911 4.340 0.007 0.000 0.270 67 L C 0.370 177.142 176.870 -0.163 0.000 1.018 67 L CA -0.887 53.891 54.840 -0.104 0.000 0.811 67 L CB 1.541 43.572 42.059 -0.047 0.000 1.271 67 L HN -0.073 nan 8.230 nan 0.000 0.443 68 R N -0.057 120.214 120.500 -0.382 0.000 2.774 68 R HA 0.784 5.128 4.340 0.007 0.000 0.272 68 R C -0.577 175.407 176.300 -0.528 0.000 1.000 68 R CA -0.406 55.425 56.100 -0.448 0.000 0.906 68 R CB 2.386 32.348 30.300 -0.563 0.000 1.227 68 R HN 0.875 nan 8.270 nan 0.000 0.468 69 G N 1.069 109.711 108.800 -0.263 0.000 2.318 69 G HA2 -0.005 3.959 3.960 0.007 0.000 0.367 69 G HA3 -0.005 3.959 3.960 0.007 0.000 0.367 69 G C -1.788 172.786 174.900 -0.544 0.000 1.260 69 G CA -0.483 44.453 45.100 -0.272 0.000 1.055 69 G HN 0.672 nan 8.290 nan 0.000 0.484 70 K N -2.229 117.690 120.400 -0.802 0.000 2.579 70 K HA 0.691 5.016 4.320 0.007 0.000 0.284 70 K C 1.251 177.508 176.600 -0.571 0.000 0.990 70 K CA 0.070 55.955 56.287 -0.670 0.000 0.880 70 K CB 1.203 33.564 32.500 -0.232 0.000 1.488 70 K HN 1.326 nan 8.250 nan 0.000 0.425 71 S N 0.047 115.655 115.700 -0.154 0.000 2.374 71 S HA -0.169 4.305 4.470 0.007 0.000 0.227 71 S C 1.886 176.490 174.600 0.007 0.000 1.037 71 S CA 1.498 59.727 58.200 0.049 0.000 1.024 71 S CB -1.011 62.271 63.200 0.136 0.000 0.861 71 S HN 0.828 nan 8.310 nan 0.000 0.456 72 G N 0.366 109.156 108.800 -0.015 0.000 2.534 72 G HA2 0.019 3.983 3.960 0.007 0.000 0.217 72 G HA3 0.019 3.983 3.960 0.007 0.000 0.217 72 G C 1.383 176.289 174.900 0.009 0.000 1.128 72 G CA 0.483 45.584 45.100 0.002 0.000 0.784 72 G HN 0.660 nan 8.290 nan 0.000 0.542 73 Q N -0.923 118.876 119.800 -0.001 0.000 2.164 73 Q HA 0.372 4.716 4.340 0.007 0.000 0.226 73 Q C 0.706 176.846 176.000 0.234 0.000 0.813 73 Q CA 0.167 56.017 55.803 0.079 0.000 0.978 73 Q CB 1.844 30.596 28.738 0.024 0.000 1.149 73 Q HN 0.426 nan 8.270 nan 0.000 0.489 74 G N 0.889 109.725 108.800 0.060 0.000 2.663 74 G HA2 -0.224 3.740 3.960 0.007 0.000 0.686 74 G HA3 -0.224 3.740 3.960 0.007 0.000 0.686 74 G C -1.350 173.507 174.900 -0.073 0.000 1.246 74 G CA -0.957 44.168 45.100 0.042 0.000 0.795 74 G HN 0.133 nan 8.290 nan 0.000 0.627 75 Y N 0.393 120.716 120.300 0.038 0.000 2.342 75 Y HA 0.664 5.217 4.550 0.007 0.000 0.334 75 Y C 0.768 176.661 175.900 -0.012 0.000 1.067 75 Y CA -0.119 57.974 58.100 -0.013 0.000 1.128 75 Y CB 1.678 40.102 38.460 -0.060 0.000 1.200 75 Y HN 0.789 nan 8.280 nan 0.000 0.464 76 Y N 0.349 120.702 120.300 0.088 0.000 2.570 76 Y HA 0.832 5.386 4.550 0.007 0.000 0.345 76 Y C -1.680 174.247 175.900 0.045 0.000 1.014 76 Y CA -1.697 56.410 58.100 0.012 0.000 1.063 76 Y CB 1.017 39.509 38.460 0.053 0.000 1.272 76 Y HN 0.400 nan 8.280 nan 0.000 0.477 77 V N 1.568 121.588 119.914 0.176 0.000 2.769 77 V HA 0.406 4.530 4.120 0.007 0.000 0.312 77 V C -0.784 175.417 176.094 0.179 0.000 1.061 77 V CA -0.823 61.541 62.300 0.107 0.000 0.931 77 V CB 1.798 33.630 31.823 0.014 0.000 1.010 77 V HN 0.993 nan 8.190 nan 0.000 0.433 78 E N 5.213 125.520 120.200 0.178 0.000 2.331 78 E HA 0.526 4.880 4.350 0.007 0.000 0.272 78 E C -0.854 175.789 176.600 0.071 0.000 1.036 78 E CA -0.292 56.205 56.400 0.160 0.000 0.864 78 E CB 1.003 30.818 29.700 0.192 0.000 1.035 78 E HN 0.699 nan 8.360 nan 0.000 0.408 79 M N 1.678 121.304 119.600 0.043 0.000 2.664 79 M HA 0.343 4.827 4.480 0.007 0.000 0.279 79 M C -0.814 175.491 176.300 0.009 0.000 1.275 79 M CA -0.933 54.364 55.300 -0.005 0.000 0.829 79 M CB 2.527 35.099 32.600 -0.048 0.000 1.727 79 M HN 0.591 nan 8.290 nan 0.000 0.459 80 T N -0.473 114.082 114.554 0.003 0.000 2.900 80 T HA 0.830 5.185 4.350 0.007 0.000 0.295 80 T C -0.803 173.903 174.700 0.010 0.000 1.044 80 T CA -0.808 61.296 62.100 0.007 0.000 0.995 80 T CB 1.685 70.559 68.868 0.009 0.000 1.072 80 T HN 0.726 nan 8.240 nan 0.000 0.473 81 V N -1.202 118.702 119.914 -0.017 0.000 2.789 81 V HA 0.990 5.114 4.120 0.007 0.000 0.311 81 V C 0.422 176.531 176.094 0.024 0.000 1.073 81 V CA 0.150 62.419 62.300 -0.053 0.000 0.921 81 V CB 0.667 32.296 31.823 -0.322 0.000 1.009 81 V HN 2.103 nan 8.190 nan 0.000 0.426 82 G N 3.036 111.891 108.800 0.092 0.000 2.757 82 G HA2 0.144 4.108 3.960 0.007 0.000 0.638 82 G HA3 0.144 4.108 3.960 0.007 0.000 0.638 82 G C -0.398 174.568 174.900 0.110 0.000 1.344 82 G CA -0.289 44.910 45.100 0.165 0.000 0.855 82 G HN 1.869 nan 8.290 nan 0.000 0.537 83 S N 2.345 118.110 115.700 0.110 0.000 2.733 83 S HA 0.698 5.172 4.470 0.007 0.000 0.294 83 S C -2.223 172.415 174.600 0.064 0.000 1.149 83 S CA -0.573 57.671 58.200 0.074 0.000 1.034 83 S CB 2.773 66.014 63.200 0.068 0.000 1.015 83 S HN 0.806 nan 8.310 nan 0.000 0.486 84 P HA 0.259 nan 4.420 nan 0.000 0.272 84 P C -2.801 174.527 177.300 0.046 0.000 1.240 84 P CA -1.540 61.583 63.100 0.039 0.000 0.791 84 P CB -0.670 31.046 31.700 0.026 0.000 0.978 85 P HA 0.057 nan 4.420 nan 0.000 0.264 85 P C -0.626 176.692 177.300 0.030 0.000 1.193 85 P CA 0.537 63.658 63.100 0.036 0.000 0.763 85 P CB 0.443 32.157 31.700 0.024 0.000 0.810 86 Q N 1.485 121.306 119.800 0.035 0.000 2.347 86 Q HA 0.283 4.627 4.340 0.007 0.000 0.262 86 Q C -0.199 175.806 176.000 0.007 0.000 0.980 86 Q CA -0.463 55.355 55.803 0.025 0.000 0.867 86 Q CB 1.263 30.038 28.738 0.062 0.000 1.242 86 Q HN 0.372 nan 8.270 nan 0.000 0.453 87 T N 3.876 118.433 114.554 0.004 0.000 2.851 87 T HA 0.440 4.795 4.350 0.007 0.000 0.298 87 T C -0.189 174.510 174.700 -0.001 0.000 0.977 87 T CA -0.023 62.082 62.100 0.009 0.000 1.126 87 T CB 0.235 69.116 68.868 0.022 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.529 88 L N 3.243 124.473 121.223 0.011 0.000 2.434 88 L HA 0.494 4.838 4.340 0.007 0.000 0.260 88 L C -0.407 176.493 176.870 0.049 0.000 0.983 88 L CA -1.263 53.580 54.840 0.005 0.000 0.820 88 L CB 2.167 44.224 42.059 -0.004 0.000 1.361 88 L HN 0.441 nan 8.230 nan 0.000 0.410 89 N N 2.612 121.338 118.700 0.043 0.000 2.438 89 N HA 0.535 5.279 4.740 0.007 0.000 0.282 89 N C -1.043 174.540 175.510 0.122 0.000 1.037 89 N CA -0.338 52.769 53.050 0.095 0.000 0.942 89 N CB 1.963 40.394 38.487 -0.094 0.000 1.136 89 N HN 0.307 nan 8.380 nan 0.000 0.481 90 I N 2.564 123.230 120.570 0.160 0.000 2.466 90 I HA 0.221 4.395 4.170 0.007 0.000 0.289 90 I C 0.052 176.154 176.117 -0.026 0.000 1.026 90 I CA -0.911 60.438 61.300 0.082 0.000 1.078 90 I CB 1.520 39.566 38.000 0.077 0.000 1.249 90 I HN 0.288 nan 8.210 nan 0.000 0.429 91 L N 7.666 128.694 121.223 -0.326 0.000 2.513 91 L HA 0.126 4.470 4.340 0.007 0.000 0.272 91 L C -0.197 176.498 176.870 -0.292 0.000 1.187 91 L CA 0.436 54.934 54.840 -0.569 0.000 0.895 91 L CB 0.633 41.890 42.059 -1.336 0.000 1.147 91 L HN 0.341 nan 8.230 nan 0.000 0.483 92 V N 5.258 125.061 119.914 -0.186 0.000 2.408 92 V HA 0.224 4.348 4.120 0.007 0.000 0.267 92 V C -0.269 175.732 176.094 -0.154 0.000 1.047 92 V CA -0.249 61.952 62.300 -0.166 0.000 0.937 92 V CB 0.884 32.629 31.823 -0.131 0.000 0.999 92 V HN 0.793 nan 8.190 nan 0.000 0.472 93 D N 3.292 123.603 120.400 -0.148 0.000 2.440 93 D HA 0.226 4.870 4.640 0.007 0.000 0.252 93 D C 1.085 177.358 176.300 -0.045 0.000 1.180 93 D CA -0.215 53.735 54.000 -0.083 0.000 0.894 93 D CB 1.738 42.502 40.800 -0.059 0.000 1.111 93 D HN 0.581 nan 8.370 nan 0.000 0.544 94 T N -0.186 114.349 114.554 -0.033 0.000 3.160 94 T HA 0.132 4.486 4.350 0.007 0.000 0.257 94 T C 1.540 176.374 174.700 0.222 0.000 1.147 94 T CA 0.343 62.476 62.100 0.054 0.000 1.064 94 T CB 0.183 68.993 68.868 -0.095 0.000 0.949 94 T HN 0.293 nan 8.240 nan 0.000 0.526 95 G N 0.842 109.739 108.800 0.162 0.000 3.088 95 G HA2 0.424 4.388 3.960 0.007 0.000 0.217 95 G HA3 0.424 4.388 3.960 0.007 0.000 0.217 95 G C 0.366 175.408 174.900 0.236 0.000 1.159 95 G CA 0.155 45.388 45.100 0.222 0.000 0.760 95 G HN 0.779 nan 8.290 nan 0.000 0.550 96 S N -2.006 113.789 115.700 0.158 0.000 2.705 96 S HA 0.632 5.107 4.470 0.007 0.000 0.280 96 S C -0.089 174.556 174.600 0.075 0.000 1.174 96 S CA -0.251 58.034 58.200 0.142 0.000 0.823 96 S CB 1.725 65.123 63.200 0.330 0.000 1.162 96 S HN -0.065 nan 8.310 nan 0.000 0.487 97 S N 0.176 115.918 115.700 0.070 0.000 2.900 97 S HA 0.395 4.869 4.470 0.007 0.000 0.253 97 S C -0.603 174.081 174.600 0.139 0.000 1.029 97 S CA -0.462 57.779 58.200 0.067 0.000 1.096 97 S CB -0.420 62.788 63.200 0.014 0.000 1.067 97 S HN 0.664 nan 8.310 nan 0.000 0.610 98 N N 1.236 120.060 118.700 0.207 0.000 2.405 98 N HA 0.487 5.231 4.740 0.007 0.000 0.299 98 N C -1.353 174.364 175.510 0.345 0.000 1.075 98 N CA -0.460 52.759 53.050 0.282 0.000 0.884 98 N CB 1.175 39.876 38.487 0.357 0.000 1.194 98 N HN 0.290 nan 8.380 nan 0.000 0.491 99 F N 1.992 122.015 119.950 0.122 0.000 2.385 99 F HA 0.704 5.235 4.527 0.008 0.000 0.360 99 F C -0.534 175.259 175.800 -0.013 0.000 1.122 99 F CA -0.639 57.383 58.000 0.037 0.000 1.090 99 F CB 0.410 39.431 39.000 0.034 0.000 1.150 99 F HN 0.470 nan 8.300 nan 0.000 0.472 100 A N 5.769 128.427 122.820 -0.270 0.000 2.515 100 A HA 0.752 5.076 4.320 0.007 0.000 0.298 100 A C -1.517 175.777 177.584 -0.484 0.000 1.059 100 A CA -0.541 51.161 52.037 -0.557 0.000 0.698 100 A CB 1.731 20.168 19.000 -0.938 0.000 1.289 100 A HN 0.996 nan 8.150 nan 0.000 0.404 101 V N -0.600 119.052 119.914 -0.437 0.000 2.925 101 V HA 0.923 5.047 4.120 0.007 0.000 0.311 101 V C 0.403 176.491 176.094 -0.010 0.000 1.104 101 V CA -0.268 61.928 62.300 -0.174 0.000 0.954 101 V CB 1.247 32.916 31.823 -0.257 0.000 1.022 101 V HN 1.781 nan 8.190 nan 0.000 0.427 102 G N 1.589 110.494 108.800 0.174 0.000 2.305 102 G HA2 0.509 4.473 3.960 0.007 0.000 0.243 102 G HA3 0.509 4.473 3.960 0.007 0.000 0.243 102 G C 0.509 175.480 174.900 0.119 0.000 1.288 102 G CA 0.190 45.383 45.100 0.155 0.000 0.901 102 G HN 2.004 nan 8.290 nan 0.000 0.516 103 A N 1.262 124.104 122.820 0.037 0.000 2.605 103 A HA 0.787 5.111 4.320 0.007 0.000 0.292 103 A C 0.596 178.067 177.584 -0.188 0.000 1.055 103 A CA 0.734 52.801 52.037 0.049 0.000 0.969 103 A CB 0.085 19.091 19.000 0.011 0.000 1.236 103 A HN 1.995 nan 8.150 nan 0.000 0.534 104 A N -0.151 122.345 122.820 -0.541 0.000 2.605 104 A HA 0.726 5.050 4.320 0.007 0.000 0.294 104 A C -3.336 173.663 177.584 -0.974 0.000 1.062 104 A CA -1.234 50.323 52.037 -0.801 0.000 0.682 104 A CB 0.384 19.195 19.000 -0.316 0.000 1.278 104 A HN 0.016 nan 8.150 nan 0.000 0.410 105 P HA 0.249 nan 4.420 nan 0.000 0.265 105 P C -0.791 176.395 177.300 -0.189 0.000 1.187 105 P CA 0.683 63.533 63.100 -0.417 0.000 0.766 105 P CB 0.181 31.766 31.700 -0.192 0.000 0.820 106 H N 2.897 121.833 119.070 -0.222 0.000 3.038 106 H HA 0.207 4.766 4.556 0.006 0.000 0.362 106 H C -2.212 173.017 175.328 -0.164 0.000 1.167 106 H CA -1.818 54.108 56.048 -0.203 0.000 1.197 106 H CB 1.959 31.561 29.762 -0.265 0.000 1.840 106 H HN 0.142 nan 8.280 nan 0.000 0.540 107 P HA -0.081 nan 4.420 nan 0.000 0.217 107 P C 0.849 178.282 177.300 0.220 0.000 1.148 107 P CA 1.435 64.416 63.100 -0.199 0.000 0.828 107 P CB -0.015 31.416 31.700 -0.450 0.000 0.783 108 F N -2.069 118.026 119.950 0.241 0.000 2.693 108 F HA 0.200 4.732 4.527 0.008 0.000 0.303 108 F C 0.810 176.567 175.800 -0.073 0.000 1.097 108 F CA -0.617 57.434 58.000 0.084 0.000 1.330 108 F CB 0.257 39.306 39.000 0.082 0.000 1.067 108 F HN -0.205 nan 8.300 nan 0.000 0.565 109 L N 1.122 122.395 121.223 0.082 0.000 2.329 109 L HA 0.269 4.613 4.340 0.007 0.000 0.279 109 L C 0.962 177.856 176.870 0.040 0.000 1.014 109 L CA -0.653 54.134 54.840 -0.087 0.000 0.814 109 L CB 1.320 43.225 42.059 -0.257 0.000 1.257 109 L HN 0.170 nan 8.230 nan 0.000 0.424 110 H N 2.550 121.607 119.070 -0.021 0.000 2.594 110 H HA 0.303 4.864 4.556 0.008 0.000 0.279 110 H C -0.175 175.149 175.328 -0.007 0.000 1.042 110 H CA -0.525 55.522 56.048 -0.001 0.000 1.177 110 H CB 0.688 30.438 29.762 -0.020 0.000 1.524 110 H HN 0.694 nan 8.280 nan 0.000 0.537 111 R N -0.226 120.119 120.500 -0.258 0.000 2.690 111 R HA 0.423 4.767 4.340 0.007 0.000 0.269 111 R C -2.108 174.136 176.300 -0.094 0.000 1.037 111 R CA -0.957 55.000 56.100 -0.239 0.000 0.877 111 R CB 1.322 31.436 30.300 -0.310 0.000 1.255 111 R HN 0.102 nan 8.270 nan 0.000 0.467 112 Y N -1.814 118.419 120.300 -0.113 0.000 2.677 112 Y HA 0.455 5.007 4.550 0.005 0.000 0.334 112 Y C -1.755 174.156 175.900 0.019 0.000 1.196 112 Y CA -1.682 56.377 58.100 -0.070 0.000 1.059 112 Y CB 0.510 38.917 38.460 -0.088 0.000 1.315 112 Y HN 0.604 nan 8.280 nan 0.000 0.455 113 Y N 2.983 123.334 120.300 0.084 0.000 2.569 113 Y HA 0.300 4.855 4.550 0.008 0.000 0.332 113 Y C -0.443 175.476 175.900 0.032 0.000 1.120 113 Y CA -0.440 57.657 58.100 -0.004 0.000 1.416 113 Y CB 0.728 39.164 38.460 -0.040 0.000 1.210 113 Y HN 0.683 nan 8.280 nan 0.000 0.528 114 Q N 7.358 127.084 119.800 -0.125 0.000 2.506 114 Q HA 0.267 4.612 4.340 0.007 0.000 0.242 114 Q C 0.950 176.662 176.000 -0.479 0.000 1.060 114 Q CA -0.448 55.199 55.803 -0.259 0.000 0.826 114 Q CB 0.983 29.617 28.738 -0.172 0.000 1.169 114 Q HN 0.811 nan 8.270 nan 0.000 0.521 115 R N 1.140 121.136 120.500 -0.839 0.000 2.105 115 R HA -0.207 4.137 4.340 0.007 0.000 0.239 115 R C 2.112 178.107 176.300 -0.509 0.000 1.135 115 R CA 1.573 57.078 56.100 -0.991 0.000 0.967 115 R CB 0.059 29.515 30.300 -1.407 0.000 0.861 115 R HN 0.590 nan 8.270 nan 0.000 0.442 116 Q N 1.083 120.685 119.800 -0.329 0.000 2.437 116 Q HA -0.130 4.215 4.340 0.007 0.000 0.210 116 Q C 1.383 177.332 176.000 -0.084 0.000 0.972 116 Q CA 1.400 57.113 55.803 -0.151 0.000 0.903 116 Q CB 0.017 28.691 28.738 -0.106 0.000 0.967 116 Q HN 0.447 nan 8.270 nan 0.000 0.486 117 L N 0.736 121.900 121.223 -0.099 0.000 2.607 117 L HA 0.258 4.602 4.340 0.007 0.000 0.228 117 L C 0.807 177.679 176.870 0.004 0.000 1.123 117 L CA -0.198 54.617 54.840 -0.041 0.000 0.890 117 L CB 0.511 42.542 42.059 -0.048 0.000 1.103 117 L HN -0.006 nan 8.230 nan 0.000 0.468 118 S N -0.459 115.253 115.700 0.020 0.000 2.433 118 S HA 0.185 4.659 4.470 0.007 0.000 0.310 118 S C 1.202 175.877 174.600 0.126 0.000 1.097 118 S CA -0.420 57.841 58.200 0.102 0.000 1.103 118 S CB 1.333 64.650 63.200 0.195 0.000 0.992 118 S HN 0.301 nan 8.310 nan 0.000 0.469 119 S N 3.015 118.775 115.700 0.100 0.000 2.481 119 S HA -0.083 4.392 4.470 0.007 0.000 0.231 119 S C 1.394 176.054 174.600 0.100 0.000 0.996 119 S CA 1.102 59.354 58.200 0.088 0.000 0.942 119 S CB -0.726 62.510 63.200 0.059 0.000 0.768 119 S HN 0.851 nan 8.310 nan 0.000 0.520 120 T N -2.083 112.545 114.554 0.124 0.000 3.086 120 T HA 0.224 4.578 4.350 0.007 0.000 0.250 120 T C 0.213 175.002 174.700 0.148 0.000 1.074 120 T CA -0.606 61.560 62.100 0.111 0.000 0.988 120 T CB -0.712 68.215 68.868 0.098 0.000 0.988 120 T HN 0.435 nan 8.240 nan 0.000 0.530 121 Y N 3.148 123.496 120.300 0.080 0.000 2.511 121 Y HA 0.412 4.965 4.550 0.005 0.000 0.332 121 Y C 0.080 176.017 175.900 0.062 0.000 1.177 121 Y CA -1.145 57.011 58.100 0.093 0.000 1.422 121 Y CB 0.403 38.901 38.460 0.064 0.000 1.271 121 Y HN 0.048 nan 8.280 nan 0.000 0.550 122 R N 4.745 124.785 120.500 -0.766 0.000 2.502 122 R HA 0.173 4.517 4.340 0.007 0.000 0.300 122 R C -1.556 174.220 176.300 -0.874 0.000 0.984 122 R CA -1.024 54.673 56.100 -0.672 0.000 0.882 122 R CB 1.202 31.349 30.300 -0.254 0.000 1.180 122 R HN 0.644 nan 8.270 nan 0.000 0.444 123 D N 3.318 123.283 120.400 -0.725 0.000 2.317 123 D HA 0.074 4.718 4.640 0.007 0.000 0.252 123 D C 0.601 176.832 176.300 -0.114 0.000 1.174 123 D CA -0.105 53.716 54.000 -0.299 0.000 0.866 123 D CB 1.172 41.932 40.800 -0.066 0.000 1.127 123 D HN 0.488 nan 8.370 nan 0.000 0.467 124 L N 3.617 124.824 121.223 -0.027 0.000 2.591 124 L HA 0.181 4.525 4.340 0.007 0.000 0.228 124 L C 0.826 177.708 176.870 0.021 0.000 1.133 124 L CA -0.106 54.735 54.840 0.001 0.000 0.880 124 L CB -0.155 41.921 42.059 0.029 0.000 1.033 124 L HN 0.462 nan 8.230 nan 0.000 0.450 125 R N 0.845 121.365 120.500 0.033 0.000 3.322 125 R HA -0.200 4.144 4.340 0.007 0.000 0.253 125 R C -0.062 176.262 176.300 0.041 0.000 0.987 125 R CA 0.677 56.800 56.100 0.038 0.000 0.666 125 R CB -1.575 28.739 30.300 0.023 0.000 1.072 125 R HN 0.254 nan 8.270 nan 0.000 0.447 126 K N -0.050 120.384 120.400 0.055 0.000 2.542 126 K HA 0.438 4.762 4.320 0.007 0.000 0.259 126 K C -0.177 176.468 176.600 0.074 0.000 0.932 126 K CA -0.134 56.187 56.287 0.056 0.000 0.820 126 K CB 1.982 34.514 32.500 0.053 0.000 1.345 126 K HN 0.155 nan 8.250 nan 0.000 0.432 127 G N 1.037 109.879 108.800 0.070 0.000 2.504 127 G HA2 0.546 4.510 3.960 0.007 0.000 0.288 127 G HA3 0.546 4.510 3.960 0.007 0.000 0.288 127 G C -1.223 173.745 174.900 0.113 0.000 1.182 127 G CA -0.474 44.680 45.100 0.090 0.000 0.894 127 G HN 0.358 nan 8.290 nan 0.000 0.521 128 V N 0.667 120.680 119.914 0.165 0.000 2.932 128 V HA 0.715 4.839 4.120 0.007 0.000 0.307 128 V C -2.117 174.110 176.094 0.222 0.000 1.147 128 V CA -0.925 61.487 62.300 0.186 0.000 0.951 128 V CB 1.944 33.915 31.823 0.247 0.000 1.031 128 V HN 0.878 nan 8.190 nan 0.000 0.426 129 Y N 5.229 125.458 120.300 -0.118 0.000 2.386 129 Y HA 0.789 5.342 4.550 0.006 0.000 0.334 129 Y C -1.466 174.086 175.900 -0.581 0.000 1.002 129 Y CA -0.888 57.034 58.100 -0.297 0.000 1.068 129 Y CB 2.212 40.567 38.460 -0.175 0.000 1.203 129 Y HN 0.468 nan 8.280 nan 0.000 0.443 130 V N 9.017 128.015 119.914 -1.528 0.000 2.409 130 V HA 0.457 4.581 4.120 0.007 0.000 0.290 130 V C -2.558 172.581 176.094 -1.592 0.000 1.017 130 V CA -1.550 59.771 62.300 -1.631 0.000 0.841 130 V CB 1.977 32.651 31.823 -1.914 0.000 1.003 130 V HN 0.672 nan 8.190 nan 0.000 0.426 131 P HA 0.398 nan 4.420 nan 0.000 0.285 131 P C -1.016 175.992 177.300 -0.487 0.000 1.448 131 P CA -0.369 62.285 63.100 -0.744 0.000 0.953 131 P CB 0.550 31.917 31.700 -0.556 0.000 1.175 132 Y N 0.696 120.844 120.300 -0.254 0.000 2.286 132 Y HA 0.116 4.670 4.550 0.007 0.000 0.347 132 Y C 2.526 178.393 175.900 -0.055 0.000 1.351 132 Y CA 0.096 58.129 58.100 -0.112 0.000 1.640 132 Y CB -0.362 38.085 38.460 -0.020 0.000 1.560 132 Y HN 0.181 nan 8.280 nan 0.000 0.574 133 T N -0.512 114.146 114.554 0.174 0.000 2.777 133 T HA -0.211 4.143 4.350 0.007 0.000 0.266 133 T C 1.708 176.462 174.700 0.090 0.000 1.040 133 T CA 1.778 63.929 62.100 0.086 0.000 1.141 133 T CB -0.177 68.724 68.868 0.055 0.000 0.868 133 T HN 0.544 nan 8.240 nan 0.000 0.444 134 Q N 1.180 121.053 119.800 0.122 0.000 2.033 134 Q HA 0.231 4.575 4.340 0.007 0.000 0.196 134 Q C 1.012 177.096 176.000 0.140 0.000 0.970 134 Q CA 1.360 57.228 55.803 0.108 0.000 0.828 134 Q CB -0.421 28.368 28.738 0.086 0.000 0.895 134 Q HN 0.472 nan 8.270 nan 0.000 0.440 135 G N -0.819 108.108 108.800 0.211 0.000 2.975 135 G HA2 0.638 4.602 3.960 0.007 0.000 0.291 135 G HA3 0.638 4.602 3.960 0.007 0.000 0.291 135 G C -1.615 173.435 174.900 0.251 0.000 1.334 135 G CA -0.467 44.774 45.100 0.235 0.000 0.843 135 G HN 0.273 nan 8.290 nan 0.000 0.548 136 K N -1.278 119.238 120.400 0.194 0.000 2.555 136 K HA 0.645 4.969 4.320 0.007 0.000 0.279 136 K C -1.452 175.152 176.600 0.006 0.000 0.986 136 K CA -1.077 55.195 56.287 -0.025 0.000 0.880 136 K CB 2.346 34.821 32.500 -0.042 0.000 1.474 136 K HN 0.904 nan 8.250 nan 0.000 0.433 137 W N 0.203 121.416 121.300 -0.145 0.000 3.118 137 W HA 0.567 5.229 4.660 0.004 0.000 0.328 137 W C -1.522 174.998 176.519 0.002 0.000 1.239 137 W CA -0.667 56.591 57.345 -0.144 0.000 1.176 137 W CB 1.205 30.395 29.460 -0.451 0.000 1.433 137 W HN 0.625 nan 8.180 nan 0.000 0.562 138 E N 0.552 121.072 120.200 0.533 0.000 2.288 138 E HA 0.695 5.049 4.350 0.007 0.000 0.268 138 E C -0.283 176.579 176.600 0.436 0.000 0.885 138 E CA -0.715 55.964 56.400 0.465 0.000 0.767 138 E CB 2.832 32.681 29.700 0.249 0.000 1.220 138 E HN 0.711 nan 8.360 nan 0.000 0.427 139 G N 1.190 110.220 108.800 0.383 0.000 2.634 139 G HA2 0.401 4.365 3.960 0.007 0.000 0.309 139 G HA3 0.401 4.365 3.960 0.007 0.000 0.309 139 G C -1.429 173.569 174.900 0.163 0.000 1.299 139 G CA -0.665 44.559 45.100 0.206 0.000 0.798 139 G HN 0.393 nan 8.290 nan 0.000 0.490 140 E N -0.085 120.179 120.200 0.107 0.000 2.210 140 E HA 0.481 4.835 4.350 0.007 0.000 0.266 140 E C -0.561 176.113 176.600 0.123 0.000 0.883 140 E CA -0.535 55.930 56.400 0.108 0.000 0.761 140 E CB 2.659 32.411 29.700 0.087 0.000 1.156 140 E HN 0.267 nan 8.360 nan 0.000 0.412 141 L N 2.072 123.372 121.223 0.129 0.000 2.395 141 L HA 0.645 4.989 4.340 0.007 0.000 0.269 141 L C 0.699 177.658 176.870 0.148 0.000 1.133 141 L CA 0.045 54.963 54.840 0.130 0.000 0.812 141 L CB 0.907 43.033 42.059 0.111 0.000 1.125 141 L HN 0.729 nan 8.230 nan 0.000 0.452 142 G N 0.285 109.180 108.800 0.159 0.000 2.488 142 G HA2 0.557 4.521 3.960 0.007 0.000 0.301 142 G HA3 0.557 4.521 3.960 0.007 0.000 0.301 142 G C -1.286 173.694 174.900 0.133 0.000 1.339 142 G CA -0.009 45.175 45.100 0.140 0.000 0.803 142 G HN 0.604 nan 8.290 nan 0.000 0.482 143 T N -2.119 112.485 114.554 0.083 0.000 2.883 143 T HA 0.789 5.143 4.350 0.007 0.000 0.296 143 T C -1.547 173.247 174.700 0.157 0.000 1.117 143 T CA -0.579 61.590 62.100 0.114 0.000 1.006 143 T CB 2.964 71.868 68.868 0.059 0.000 1.191 143 T HN 0.742 nan 8.240 nan 0.000 0.508 144 D N -0.289 120.214 120.400 0.172 0.000 2.710 144 D HA 0.292 4.936 4.640 0.007 0.000 0.276 144 D C -1.091 175.297 176.300 0.147 0.000 1.267 144 D CA -0.630 53.482 54.000 0.187 0.000 0.772 144 D CB 1.637 42.608 40.800 0.284 0.000 1.299 144 D HN 0.708 nan 8.370 nan 0.000 0.421 145 L N 1.082 122.380 121.223 0.126 0.000 2.331 145 L HA 0.499 4.843 4.340 0.007 0.000 0.278 145 L C -0.115 176.821 176.870 0.111 0.000 1.106 145 L CA -0.544 54.358 54.840 0.102 0.000 0.824 145 L CB 1.071 43.177 42.059 0.078 0.000 1.142 145 L HN 0.081 nan 8.230 nan 0.000 0.443 146 V N 2.224 122.216 119.914 0.130 0.000 2.735 146 V HA 0.582 4.706 4.120 0.007 0.000 0.310 146 V C -0.237 175.926 176.094 0.114 0.000 1.061 146 V CA -0.418 61.966 62.300 0.141 0.000 0.913 146 V CB 2.131 34.100 31.823 0.243 0.000 1.005 146 V HN 0.861 nan 8.190 nan 0.000 0.428 147 S N 3.460 119.198 115.700 0.063 0.000 2.627 147 S HA 0.746 5.220 4.470 0.007 0.000 0.283 147 S C -0.885 173.720 174.600 0.007 0.000 1.127 147 S CA -0.604 57.623 58.200 0.045 0.000 0.863 147 S CB 2.062 65.276 63.200 0.024 0.000 1.121 147 S HN 0.552 nan 8.310 nan 0.000 0.479 148 I N 2.378 122.953 120.570 0.008 0.000 2.466 148 I HA 0.275 4.449 4.170 0.007 0.000 0.279 148 I C -2.087 174.008 176.117 -0.036 0.000 1.033 148 I CA -2.163 59.129 61.300 -0.013 0.000 1.123 148 I CB 1.902 39.907 38.000 0.009 0.000 1.237 148 I HN 0.382 nan 8.210 nan 0.000 0.460 149 P HA -0.203 nan 4.420 nan 0.000 0.217 149 P C 0.383 177.466 177.300 -0.361 0.000 1.162 149 P CA 1.616 64.563 63.100 -0.255 0.000 0.901 149 P CB 0.047 31.543 31.700 -0.341 0.000 0.793 150 H N -0.934 118.160 119.070 0.039 0.000 2.483 150 H HA 0.548 5.108 4.556 0.007 0.000 0.224 150 H C 0.953 176.312 175.328 0.052 0.000 1.690 150 H CA 0.112 56.187 56.048 0.045 0.000 1.217 150 H CB -0.235 29.551 29.762 0.039 0.000 1.619 150 H HN 0.144 nan 8.280 nan 0.000 0.528 151 G N 1.181 110.041 108.800 0.099 0.000 2.871 151 G HA2 0.253 4.217 3.960 0.007 0.000 0.282 151 G HA3 0.253 4.217 3.960 0.007 0.000 0.282 151 G C -2.828 172.133 174.900 0.102 0.000 1.212 151 G CA -1.013 44.150 45.100 0.105 0.000 0.812 151 G HN -0.002 nan 8.290 nan 0.000 0.547 152 P HA 0.178 nan 4.420 nan 0.000 0.275 152 P C -0.839 176.498 177.300 0.060 0.000 1.228 152 P CA -0.303 62.853 63.100 0.093 0.000 0.786 152 P CB 0.829 32.578 31.700 0.082 0.000 0.927 153 N N 1.605 120.338 118.700 0.054 0.000 3.245 153 N HA 0.200 4.944 4.740 0.007 0.000 0.296 153 N C 0.004 175.532 175.510 0.030 0.000 1.254 153 N CA 0.032 53.103 53.050 0.035 0.000 1.190 153 N CB -0.005 38.501 38.487 0.031 0.000 1.460 153 N HN 0.286 nan 8.380 nan 0.000 0.538 154 V N -2.196 117.733 119.914 0.025 0.000 3.130 154 V HA 0.690 4.814 4.120 0.007 0.000 0.310 154 V C -0.124 175.978 176.094 0.014 0.000 1.158 154 V CA -0.662 61.648 62.300 0.015 0.000 1.029 154 V CB 2.225 34.048 31.823 0.001 0.000 1.057 154 V HN 0.046 nan 8.190 nan 0.000 0.436 155 T N 2.136 116.695 114.554 0.008 0.000 2.848 155 T HA 0.769 5.123 4.350 0.007 0.000 0.285 155 T C -0.553 174.147 174.700 -0.000 0.000 0.995 155 T CA -0.283 61.828 62.100 0.019 0.000 0.970 155 T CB 1.439 70.321 68.868 0.024 0.000 0.976 155 T HN 1.600 nan 8.240 nan 0.000 0.441 156 V N 1.322 121.241 119.914 0.009 0.000 2.962 156 V HA 0.742 4.866 4.120 0.007 0.000 0.313 156 V C -0.485 175.620 176.094 0.018 0.000 1.099 156 V CA -1.527 60.753 62.300 -0.033 0.000 0.971 156 V CB 2.009 33.742 31.823 -0.150 0.000 1.028 156 V HN 0.832 nan 8.190 nan 0.000 0.430 157 R N 2.065 122.565 120.500 0.001 0.000 2.221 157 R HA 0.789 5.133 4.340 0.007 0.000 0.327 157 R C -0.265 176.062 176.300 0.046 0.000 1.033 157 R CA 0.370 56.494 56.100 0.040 0.000 0.887 157 R CB 0.873 31.188 30.300 0.025 0.000 1.057 157 R HN 1.262 nan 8.270 nan 0.000 0.455 158 A N 4.080 126.977 122.820 0.128 0.000 2.423 158 A HA 0.444 4.768 4.320 0.007 0.000 0.304 158 A C -1.040 176.679 177.584 0.225 0.000 1.104 158 A CA -1.065 51.081 52.037 0.183 0.000 0.757 158 A CB 1.319 20.528 19.000 0.347 0.000 1.313 158 A HN 0.772 nan 8.150 nan 0.000 0.423 159 N N 0.421 119.256 118.700 0.224 0.000 2.513 159 N HA 0.420 5.164 4.740 0.007 0.000 0.268 159 N C -0.913 174.753 175.510 0.260 0.000 1.180 159 N CA 0.582 53.754 53.050 0.203 0.000 0.948 159 N CB 0.691 39.280 38.487 0.170 0.000 1.083 159 N HN 0.514 nan 8.380 nan 0.000 0.455 160 I N 0.798 121.457 120.570 0.148 0.000 2.534 160 I HA 0.309 4.483 4.170 0.007 0.000 0.288 160 I C -0.376 175.733 176.117 -0.014 0.000 1.077 160 I CA -1.022 60.260 61.300 -0.030 0.000 1.051 160 I CB 1.967 39.894 38.000 -0.122 0.000 1.234 160 I HN 0.356 nan 8.210 nan 0.000 0.425 161 A N 4.945 127.691 122.820 -0.124 0.000 2.269 161 A HA 0.761 5.085 4.320 0.007 0.000 0.302 161 A C 0.245 177.701 177.584 -0.214 0.000 1.266 161 A CA -0.416 51.556 52.037 -0.109 0.000 0.894 161 A CB 0.514 19.429 19.000 -0.142 0.000 1.147 161 A HN 0.809 nan 8.150 nan 0.000 0.537 162 A N 4.094 126.884 122.820 -0.050 0.000 2.343 162 A HA 0.532 4.856 4.320 0.007 0.000 0.305 162 A C 0.121 177.657 177.584 -0.081 0.000 1.308 162 A CA -0.340 51.685 52.037 -0.019 0.000 0.949 162 A CB -0.473 18.552 19.000 0.042 0.000 1.148 162 A HN 0.774 nan 8.150 nan 0.000 0.545 163 I N 3.332 123.804 120.570 -0.164 0.000 2.587 163 I HA 0.034 4.208 4.170 0.007 0.000 0.284 163 I C 1.545 177.670 176.117 0.013 0.000 1.134 163 I CA 0.469 61.699 61.300 -0.117 0.000 1.410 163 I CB 0.929 38.819 38.000 -0.184 0.000 1.392 163 I HN 0.831 nan 8.210 nan 0.000 0.545 164 T N 1.089 115.678 114.554 0.057 0.000 2.971 164 T HA 0.302 4.657 4.350 0.007 0.000 0.252 164 T C 0.446 175.195 174.700 0.082 0.000 1.022 164 T CA -0.138 61.986 62.100 0.040 0.000 0.980 164 T CB 0.292 69.176 68.868 0.027 0.000 1.044 164 T HN 0.573 nan 8.240 nan 0.000 0.501 165 E N 0.939 121.227 120.200 0.146 0.000 2.343 165 E HA 0.590 4.944 4.350 0.007 0.000 0.278 165 E C -1.455 175.288 176.600 0.239 0.000 0.910 165 E CA -0.814 55.688 56.400 0.169 0.000 0.757 165 E CB 2.452 32.225 29.700 0.122 0.000 1.218 165 E HN 0.381 nan 8.360 nan 0.000 0.435 166 S N 1.214 117.070 115.700 0.259 0.000 2.570 166 S HA 0.631 5.105 4.470 0.007 0.000 0.270 166 S C -1.645 173.104 174.600 0.249 0.000 1.149 166 S CA -0.988 57.373 58.200 0.268 0.000 0.837 166 S CB 2.286 65.645 63.200 0.266 0.000 1.124 166 S HN 0.444 nan 8.310 nan 0.000 0.465 167 D N 0.391 120.929 120.400 0.231 0.000 2.602 167 D HA 0.369 5.014 4.640 0.007 0.000 0.245 167 D C -0.784 175.645 176.300 0.215 0.000 1.325 167 D CA -0.383 53.736 54.000 0.198 0.000 0.952 167 D CB 0.799 41.691 40.800 0.153 0.000 1.317 167 D HN 0.740 nan 8.370 nan 0.000 0.577 168 K N 2.046 122.575 120.400 0.214 0.000 3.069 168 K HA -0.254 4.070 4.320 0.007 0.000 0.267 168 K C 0.207 176.944 176.600 0.228 0.000 1.082 168 K CA 0.632 57.041 56.287 0.204 0.000 0.782 168 K CB -1.378 31.218 32.500 0.161 0.000 1.230 168 K HN 0.416 nan 8.250 nan 0.000 0.488 169 F N 0.278 120.256 119.950 0.047 0.000 2.389 169 F HA 0.267 4.799 4.527 0.009 0.000 0.275 169 F C 0.722 176.478 175.800 -0.074 0.000 1.009 169 F CA 0.018 57.993 58.000 -0.042 0.000 1.187 169 F CB 0.199 39.107 39.000 -0.154 0.000 1.139 169 F HN -0.057 nan 8.300 nan 0.000 0.613 170 F N 1.987 121.873 119.950 -0.106 0.000 2.553 170 F HA 0.218 4.748 4.527 0.005 0.000 0.356 170 F C 0.097 175.771 175.800 -0.209 0.000 1.142 170 F CA 0.081 57.834 58.000 -0.412 0.000 1.322 170 F CB 0.157 38.918 39.000 -0.398 0.000 1.126 170 F HN -0.221 nan 8.300 nan 0.000 0.599 171 I N 2.382 122.747 120.570 -0.341 0.000 2.378 171 I HA 0.133 4.307 4.170 0.007 0.000 0.291 171 I C -0.037 175.814 176.117 -0.444 0.000 0.992 171 I CA -0.632 60.494 61.300 -0.290 0.000 1.154 171 I CB 1.451 39.242 38.000 -0.348 0.000 1.315 171 I HN 0.586 nan 8.210 nan 0.000 0.448 172 N N 4.859 123.100 118.700 -0.765 0.000 2.434 172 N HA 0.063 4.807 4.740 0.007 0.000 0.268 172 N C 1.022 176.225 175.510 -0.512 0.000 1.256 172 N CA 0.982 53.403 53.050 -1.049 0.000 0.914 172 N CB 0.424 38.020 38.487 -1.486 0.000 1.088 172 N HN 1.000 nan 8.380 nan 0.000 0.478 173 G N 1.859 110.437 108.800 -0.371 0.000 2.176 173 G HA2 -0.339 3.626 3.960 0.007 0.000 0.253 173 G HA3 -0.339 3.626 3.960 0.007 0.000 0.253 173 G C 0.874 175.642 174.900 -0.221 0.000 0.979 173 G CA 0.534 45.489 45.100 -0.242 0.000 0.641 173 G HN 0.759 nan 8.290 nan 0.000 0.530 174 S N -0.092 115.405 115.700 -0.338 0.000 2.453 174 S HA 0.044 4.518 4.470 0.007 0.000 0.231 174 S C 1.394 175.822 174.600 -0.288 0.000 1.005 174 S CA 1.335 59.333 58.200 -0.337 0.000 0.949 174 S CB -0.173 62.572 63.200 -0.759 0.000 0.774 174 S HN 1.561 nan 8.310 nan 0.000 0.510 175 N N 0.300 118.801 118.700 -0.332 0.000 2.909 175 N HA -0.118 4.626 4.740 0.007 0.000 0.242 175 N C -0.351 174.882 175.510 -0.461 0.000 0.975 175 N CA 1.492 54.368 53.050 -0.289 0.000 0.921 175 N CB -1.819 36.564 38.487 -0.174 0.000 1.112 175 N HN 0.885 nan 8.380 nan 0.000 0.581 176 W N -0.490 120.537 121.300 -0.456 0.000 2.578 176 W HA 0.687 5.351 4.660 0.005 0.000 0.346 176 W C 0.203 176.623 176.519 -0.165 0.000 1.075 176 W CA -0.600 56.507 57.345 -0.397 0.000 1.233 176 W CB 0.515 29.787 29.460 -0.314 0.000 1.358 176 W HN -0.038 nan 8.180 nan 0.000 0.574 177 E N 0.977 121.343 120.200 0.276 0.000 2.601 177 E HA 0.351 4.706 4.350 0.007 0.000 0.219 177 E C 0.490 177.352 176.600 0.437 0.000 0.964 177 E CA -0.038 56.481 56.400 0.197 0.000 1.050 177 E CB 1.432 31.114 29.700 -0.031 0.000 1.068 177 E HN 0.640 nan 8.360 nan 0.000 0.496 178 G N 0.221 109.329 108.800 0.513 0.000 2.550 178 G HA2 0.582 4.546 3.960 0.007 0.000 0.293 178 G HA3 0.582 4.546 3.960 0.007 0.000 0.293 178 G C -1.850 173.155 174.900 0.176 0.000 1.402 178 G CA -0.704 44.603 45.100 0.345 0.000 0.784 178 G HN 0.061 nan 8.290 nan 0.000 0.482 179 I N -0.471 120.179 120.570 0.134 0.000 2.647 179 I HA 0.696 4.870 4.170 0.007 0.000 0.295 179 I C -1.594 174.626 176.117 0.171 0.000 1.078 179 I CA -1.270 60.058 61.300 0.046 0.000 1.048 179 I CB 2.153 40.256 38.000 0.171 0.000 1.239 179 I HN 0.459 nan 8.210 nan 0.000 0.421 180 L N 7.570 128.820 121.223 0.044 0.000 2.313 180 L HA 0.623 4.967 4.340 0.007 0.000 0.273 180 L C -0.023 176.837 176.870 -0.017 0.000 1.028 180 L CA -0.063 54.778 54.840 0.002 0.000 0.871 180 L CB 0.944 42.860 42.059 -0.238 0.000 1.242 180 L HN 0.634 nan 8.230 nan 0.000 0.434 181 G N 5.110 113.966 108.800 0.093 0.000 2.372 181 G HA2 0.355 4.319 3.960 0.007 0.000 0.286 181 G HA3 0.355 4.319 3.960 0.007 0.000 0.286 181 G C 0.470 175.383 174.900 0.023 0.000 1.153 181 G CA -0.370 44.779 45.100 0.082 0.000 0.985 181 G HN 0.729 nan 8.290 nan 0.000 0.429 182 L N 2.005 123.198 121.223 -0.051 0.000 2.607 182 L HA 0.246 4.590 4.340 0.007 0.000 0.228 182 L C 1.896 178.757 176.870 -0.016 0.000 1.123 182 L CA -0.154 54.620 54.840 -0.109 0.000 0.890 182 L CB -0.106 41.690 42.059 -0.438 0.000 1.103 182 L HN 0.582 nan 8.230 nan 0.000 0.468 183 A N -0.868 121.917 122.820 -0.058 0.000 2.275 183 A HA 0.389 4.713 4.320 0.007 0.000 0.282 183 A C -0.561 176.802 177.584 -0.369 0.000 1.275 183 A CA -0.188 51.635 52.037 -0.356 0.000 0.842 183 A CB 0.014 18.868 19.000 -0.242 0.000 1.280 183 A HN 0.095 nan 8.150 nan 0.000 0.508 184 Y N -1.618 118.572 120.300 -0.185 0.000 2.298 184 Y HA 0.394 4.948 4.550 0.006 0.000 0.329 184 Y C 1.698 177.582 175.900 -0.027 0.000 1.293 184 Y CA 0.264 58.324 58.100 -0.066 0.000 1.388 184 Y CB 0.714 39.142 38.460 -0.053 0.000 1.309 184 Y HN 0.659 nan 8.280 nan 0.000 0.544 185 A N 0.559 123.497 122.820 0.196 0.000 1.978 185 A HA -0.244 4.080 4.320 0.007 0.000 0.220 185 A C 2.011 179.642 177.584 0.079 0.000 1.170 185 A CA 1.921 54.025 52.037 0.111 0.000 0.636 185 A CB -0.812 18.248 19.000 0.100 0.000 0.810 185 A HN 0.965 nan 8.150 nan 0.000 0.448 186 E N 0.162 120.420 120.200 0.096 0.000 2.187 186 E HA -0.212 4.143 4.350 0.007 0.000 0.199 186 E C 1.534 178.165 176.600 0.053 0.000 1.004 186 E CA 1.651 58.094 56.400 0.072 0.000 0.813 186 E CB -0.279 29.480 29.700 0.099 0.000 0.736 186 E HN 0.847 nan 8.360 nan 0.000 0.468 187 I N -2.484 118.090 120.570 0.007 0.000 3.904 187 I HA 0.384 4.558 4.170 0.007 0.000 0.333 187 I C 0.485 176.558 176.117 -0.072 0.000 1.361 187 I CA -0.553 60.698 61.300 -0.081 0.000 1.116 187 I CB 0.385 38.189 38.000 -0.326 0.000 1.028 187 I HN -0.092 nan 8.210 nan 0.000 0.398 188 A N 1.564 124.373 122.820 -0.018 0.000 2.407 188 A HA 0.618 4.942 4.320 0.007 0.000 0.248 188 A C -0.047 177.525 177.584 -0.020 0.000 1.082 188 A CA -0.234 51.803 52.037 -0.000 0.000 0.785 188 A CB 0.359 19.386 19.000 0.045 0.000 1.020 188 A HN 0.416 nan 8.150 nan 0.000 0.489 189 R N 1.692 122.170 120.500 -0.036 0.000 2.540 189 R HA 0.493 4.837 4.340 0.007 0.000 0.287 189 R C -2.104 174.204 176.300 0.013 0.000 0.980 189 R CA -2.135 53.931 56.100 -0.057 0.000 0.966 189 R CB 0.697 30.893 30.300 -0.173 0.000 1.106 189 R HN 0.406 nan 8.270 nan 0.000 0.480 190 P HA -0.056 nan 4.420 nan 0.000 0.219 190 P C -0.918 176.383 177.300 0.002 0.000 1.150 190 P CA 1.125 64.229 63.100 0.008 0.000 0.814 190 P CB 0.301 32.019 31.700 0.029 0.000 0.787 191 D N -3.902 116.506 120.400 0.013 0.000 2.768 191 D HA 0.077 4.721 4.640 0.007 0.000 0.327 191 D C -0.407 175.907 176.300 0.022 0.000 1.302 191 D CA -0.674 53.333 54.000 0.012 0.000 0.897 191 D CB -0.446 40.362 40.800 0.013 0.000 1.420 191 D HN -0.241 nan 8.370 nan 0.000 0.494 192 D N -0.831 119.582 120.400 0.022 0.000 2.392 192 D HA -0.094 4.550 4.640 0.007 0.000 0.228 192 D C 1.257 177.578 176.300 0.035 0.000 1.003 192 D CA 0.907 54.925 54.000 0.031 0.000 0.917 192 D CB -0.411 40.405 40.800 0.028 0.000 0.890 192 D HN 0.293 nan 8.370 nan 0.000 0.532 193 S N -0.645 115.074 115.700 0.031 0.000 2.496 193 S HA -0.010 4.464 4.470 0.007 0.000 0.224 193 S C 0.850 175.475 174.600 0.041 0.000 0.996 193 S CA -0.548 57.670 58.200 0.032 0.000 0.927 193 S CB -0.430 62.785 63.200 0.025 0.000 0.774 193 S HN 0.223 nan 8.310 nan 0.000 0.524 194 L N 3.417 124.671 121.223 0.051 0.000 2.385 194 L HA 0.367 4.711 4.340 0.007 0.000 0.285 194 L C 0.194 177.110 176.870 0.077 0.000 1.125 194 L CA -0.217 54.663 54.840 0.068 0.000 0.890 194 L CB -0.057 42.050 42.059 0.080 0.000 1.251 194 L HN 0.284 nan 8.230 nan 0.000 0.445 195 E N 6.352 126.593 120.200 0.069 0.000 2.493 195 E HA 0.064 4.418 4.350 0.007 0.000 0.255 195 E C -2.133 174.523 176.600 0.093 0.000 0.999 195 E CA -1.321 55.120 56.400 0.068 0.000 0.934 195 E CB 0.564 30.289 29.700 0.041 0.000 0.940 195 E HN 0.439 nan 8.360 nan 0.000 0.473 196 P HA -0.034 nan 4.420 nan 0.000 0.272 196 P C -0.040 177.335 177.300 0.126 0.000 1.230 196 P CA -0.197 62.986 63.100 0.137 0.000 0.788 196 P CB 0.375 32.146 31.700 0.118 0.000 0.949 197 F N 1.575 121.540 119.950 0.026 0.000 2.091 197 F HA -0.236 4.294 4.527 0.005 0.000 0.299 197 F C 1.950 177.709 175.800 -0.067 0.000 1.103 197 F CA 1.592 59.551 58.000 -0.070 0.000 1.228 197 F CB -0.716 38.130 39.000 -0.256 0.000 0.984 197 F HN 0.206 nan 8.300 nan 0.000 0.477 198 F N 1.254 121.123 119.950 -0.136 0.000 2.216 198 F HA -0.145 4.386 4.527 0.007 0.000 0.300 198 F C 1.983 177.666 175.800 -0.195 0.000 1.085 198 F CA 2.075 59.950 58.000 -0.208 0.000 1.326 198 F CB -0.646 38.325 39.000 -0.047 0.000 1.027 198 F HN 0.022 nan 8.300 nan 0.000 0.497 199 D N -1.135 119.264 120.400 -0.001 0.000 2.117 199 D HA -0.160 4.484 4.640 0.007 0.000 0.198 199 D C 2.367 178.572 176.300 -0.157 0.000 0.982 199 D CA 1.575 55.565 54.000 -0.016 0.000 0.828 199 D CB -0.144 40.689 40.800 0.055 0.000 0.967 199 D HN 0.131 nan 8.370 nan 0.000 0.464 200 S N 0.289 115.850 115.700 -0.233 0.000 2.356 200 S HA -0.130 4.344 4.470 0.007 0.000 0.223 200 S C 1.801 176.168 174.600 -0.388 0.000 1.032 200 S CA 0.415 58.455 58.200 -0.267 0.000 1.005 200 S CB -0.317 62.727 63.200 -0.260 0.000 0.867 200 S HN 0.191 nan 8.310 nan 0.000 0.449 201 L N 2.011 122.841 121.223 -0.655 0.000 2.013 201 L HA -0.077 4.267 4.340 0.007 0.000 0.212 201 L C 2.170 178.757 176.870 -0.472 0.000 1.073 201 L CA 1.729 56.161 54.840 -0.679 0.000 0.753 201 L CB -0.749 40.698 42.059 -1.021 0.000 0.890 201 L HN 0.145 nan 8.230 nan 0.000 0.432 202 V N -0.207 119.431 119.914 -0.460 0.000 2.358 202 V HA -0.261 3.863 4.120 0.007 0.000 0.246 202 V C 2.637 178.619 176.094 -0.187 0.000 1.047 202 V CA 2.012 64.147 62.300 -0.276 0.000 1.035 202 V CB -0.676 31.049 31.823 -0.163 0.000 0.658 202 V HN 0.549 nan 8.190 nan 0.000 0.452 203 K N -0.194 120.105 120.400 -0.169 0.000 2.148 203 K HA -0.185 4.140 4.320 0.007 0.000 0.204 203 K C 2.054 178.564 176.600 -0.149 0.000 1.050 203 K CA 1.491 57.702 56.287 -0.128 0.000 0.942 203 K CB -0.016 32.427 32.500 -0.095 0.000 0.724 203 K HN 0.512 nan 8.250 nan 0.000 0.446 204 Q N -0.027 119.668 119.800 -0.174 0.000 2.408 204 Q HA 0.009 4.353 4.340 0.007 0.000 0.205 204 Q C 0.431 176.326 176.000 -0.176 0.000 0.919 204 Q CA 0.798 56.506 55.803 -0.158 0.000 0.932 204 Q CB 0.968 29.621 28.738 -0.142 0.000 1.058 204 Q HN 0.396 nan 8.270 nan 0.000 0.517 205 T N -4.144 110.285 114.554 -0.208 0.000 2.693 205 T HA 0.280 4.634 4.350 0.007 0.000 0.278 205 T C -0.052 174.485 174.700 -0.273 0.000 0.994 205 T CA -0.742 61.244 62.100 -0.191 0.000 1.033 205 T CB 0.807 69.612 68.868 -0.105 0.000 1.342 205 T HN 0.018 nan 8.240 nan 0.000 0.538 206 H N -1.067 117.982 119.070 -0.035 0.000 2.549 206 H HA 0.493 5.053 4.556 0.007 0.000 0.279 206 H C 0.223 175.551 175.328 -0.001 0.000 1.018 206 H CA -0.229 55.812 56.048 -0.012 0.000 1.175 206 H CB 0.030 29.793 29.762 0.002 0.000 1.485 206 H HN 0.266 nan 8.280 nan 0.000 0.543 207 V N 3.316 123.259 119.914 0.048 0.000 2.540 207 V HA 0.005 4.130 4.120 0.007 0.000 0.297 207 V C -1.754 174.372 176.094 0.053 0.000 1.024 207 V CA -1.299 61.027 62.300 0.043 0.000 1.105 207 V CB 0.493 32.286 31.823 -0.050 0.000 0.938 207 V HN 0.205 nan 8.190 nan 0.000 0.482 208 P HA 0.025 nan 4.420 nan 0.000 0.267 208 P C -0.040 177.366 177.300 0.178 0.000 1.200 208 P CA -0.141 63.035 63.100 0.127 0.000 0.772 208 P CB 0.286 32.069 31.700 0.138 0.000 0.855 209 N N 2.745 121.556 118.700 0.186 0.000 3.103 209 N HA 0.219 4.963 4.740 0.007 0.000 0.305 209 N C -0.960 174.726 175.510 0.293 0.000 1.232 209 N CA 0.247 53.480 53.050 0.304 0.000 1.190 209 N CB -1.152 37.469 38.487 0.223 0.000 1.461 209 N HN 0.324 nan 8.380 nan 0.000 0.538 210 L N 1.516 122.944 121.223 0.342 0.000 2.672 210 L HA 0.578 4.922 4.340 0.007 0.000 0.256 210 L C -1.857 175.108 176.870 0.157 0.000 0.946 210 L CA -0.911 53.994 54.840 0.108 0.000 0.889 210 L CB 1.004 43.078 42.059 0.024 0.000 1.441 210 L HN 0.143 nan 8.230 nan 0.000 0.418 211 F N 1.274 121.140 119.950 -0.141 0.000 2.626 211 F HA 0.919 5.450 4.527 0.008 0.000 0.311 211 F C -1.043 174.665 175.800 -0.154 0.000 1.088 211 F CA -0.412 57.492 58.000 -0.160 0.000 0.949 211 F CB 1.779 40.606 39.000 -0.287 0.000 1.322 211 F HN 0.495 nan 8.300 nan 0.000 0.461 212 S N 1.859 117.572 115.700 0.022 0.000 2.549 212 S HA 0.868 5.342 4.470 0.007 0.000 0.280 212 S C -1.585 173.055 174.600 0.068 0.000 1.109 212 S CA -0.843 57.266 58.200 -0.152 0.000 0.905 212 S CB 1.939 64.876 63.200 -0.439 0.000 1.081 212 S HN 0.869 nan 8.310 nan 0.000 0.477 213 L N 1.705 122.942 121.223 0.024 0.000 2.385 213 L HA 0.582 4.926 4.340 0.007 0.000 0.273 213 L C -0.513 176.465 176.870 0.180 0.000 0.990 213 L CA -0.413 54.500 54.840 0.122 0.000 0.821 213 L CB 2.144 44.274 42.059 0.119 0.000 1.279 213 L HN 0.788 nan 8.230 nan 0.000 0.412 214 Q N 4.757 124.663 119.800 0.177 0.000 2.401 214 Q HA 0.488 4.832 4.340 0.007 0.000 0.260 214 Q C -1.729 174.220 176.000 -0.084 0.000 1.034 214 Q CA -0.542 55.339 55.803 0.130 0.000 0.737 214 Q CB 1.318 30.107 28.738 0.084 0.000 1.227 214 Q HN 0.626 nan 8.270 nan 0.000 0.488 215 L N 3.354 124.466 121.223 -0.185 0.000 2.264 215 L HA 0.482 4.826 4.340 0.007 0.000 0.289 215 L C -0.618 176.058 176.870 -0.324 0.000 1.044 215 L CA -0.841 53.681 54.840 -0.530 0.000 0.807 215 L CB 1.318 42.964 42.059 -0.688 0.000 1.192 215 L HN 0.663 nan 8.230 nan 0.000 0.425 216 c N 3.234 121.674 118.600 -0.267 0.000 2.225 216 c HA 0.491 5.065 4.570 0.007 0.000 0.323 216 c C 1.067 175.184 174.090 0.045 0.000 1.164 216 c CA -0.961 55.328 56.329 -0.067 0.000 1.565 216 c CB 0.078 42.561 42.510 -0.045 0.000 2.124 216 c HN 0.924 nan 8.230 nan 0.000 0.461 217 G N 1.810 110.632 108.800 0.036 0.000 2.432 217 G HA2 0.451 4.415 3.960 0.007 0.000 0.257 217 G HA3 0.451 4.415 3.960 0.007 0.000 0.257 217 G C 0.818 175.654 174.900 -0.106 0.000 1.238 217 G CA 0.246 45.366 45.100 0.033 0.000 0.838 217 G HN 0.951 nan 8.290 nan 0.000 0.547 218 A N 1.080 123.754 122.820 -0.243 0.000 2.014 218 A HA 0.394 4.718 4.320 0.007 0.000 0.218 218 A C 2.190 179.411 177.584 -0.605 0.000 1.163 218 A CA 1.723 53.423 52.037 -0.562 0.000 0.652 218 A CB -0.485 17.927 19.000 -0.980 0.000 0.808 218 A HN 2.303 nan 8.150 nan 0.000 0.449 219 G N -2.522 106.086 108.800 -0.320 0.000 2.175 219 G HA2 -0.202 3.762 3.960 0.007 0.000 0.244 219 G HA3 -0.202 3.762 3.960 0.007 0.000 0.244 219 G C 0.131 175.131 174.900 0.167 0.000 0.982 219 G CA 0.447 45.521 45.100 -0.043 0.000 0.641 219 G HN 1.434 nan 8.290 nan 0.000 0.527 220 F N -1.977 118.017 119.950 0.073 0.000 2.745 220 F HA 0.810 5.341 4.527 0.007 0.000 0.316 220 F C -2.916 172.893 175.800 0.015 0.000 1.155 220 F CA -2.978 55.051 58.000 0.047 0.000 0.937 220 F CB 0.133 39.155 39.000 0.036 0.000 1.361 220 F HN -0.051 nan 8.300 nan 0.000 0.472 221 P HA 0.403 nan 4.420 nan 0.000 0.271 221 P C -1.161 176.225 177.300 0.143 0.000 1.216 221 P CA -0.086 63.072 63.100 0.095 0.000 0.776 221 P CB 0.810 32.547 31.700 0.063 0.000 0.881 222 L N 3.035 124.284 121.223 0.044 0.000 2.325 222 L HA 0.376 4.720 4.340 0.007 0.000 0.281 222 L C 0.695 177.582 176.870 0.030 0.000 1.004 222 L CA -0.931 53.940 54.840 0.051 0.000 0.823 222 L CB 1.380 43.433 42.059 -0.010 0.000 1.236 222 L HN 0.422 nan 8.230 nan 0.000 0.415 223 N N 1.493 120.217 118.700 0.039 0.000 2.327 223 N HA 0.009 4.753 4.740 0.007 0.000 0.257 223 N C 0.655 176.167 175.510 0.005 0.000 1.281 223 N CA -0.416 52.643 53.050 0.015 0.000 0.942 223 N CB 0.422 38.918 38.487 0.014 0.000 1.199 223 N HN 0.609 nan 8.380 nan 0.000 0.532 224 Q N -0.495 119.300 119.800 -0.009 0.000 2.077 224 Q HA -0.197 4.147 4.340 0.007 0.000 0.206 224 Q C 1.471 177.469 176.000 -0.003 0.000 0.989 224 Q CA 2.255 58.049 55.803 -0.015 0.000 0.853 224 Q CB -0.210 28.510 28.738 -0.031 0.000 0.907 224 Q HN 0.739 nan 8.270 nan 0.000 0.418 225 S N 0.587 116.287 115.700 0.000 0.000 2.356 225 S HA -0.167 4.307 4.470 0.007 0.000 0.223 225 S C 1.671 176.283 174.600 0.019 0.000 1.032 225 S CA 1.479 59.682 58.200 0.006 0.000 1.005 225 S CB -0.248 62.954 63.200 0.004 0.000 0.867 225 S HN 0.426 nan 8.310 nan 0.000 0.449 226 E N 0.401 120.617 120.200 0.026 0.000 2.077 226 E HA -0.099 4.256 4.350 0.007 0.000 0.193 226 E C 2.062 178.683 176.600 0.034 0.000 0.989 226 E CA 1.029 57.453 56.400 0.040 0.000 0.800 226 E CB -0.240 29.498 29.700 0.063 0.000 0.746 226 E HN 0.253 nan 8.360 nan 0.000 0.452 227 V N 1.027 120.956 119.914 0.025 0.000 2.759 227 V HA -0.153 3.971 4.120 0.007 0.000 0.256 227 V C 1.729 177.850 176.094 0.046 0.000 1.080 227 V CA 1.190 63.502 62.300 0.021 0.000 1.101 227 V CB -0.133 31.697 31.823 0.011 0.000 0.698 227 V HN 0.233 nan 8.190 nan 0.000 0.477 228 L N -0.384 120.870 121.223 0.052 0.000 2.341 228 L HA 0.164 4.508 4.340 0.007 0.000 0.214 228 L C 2.424 179.327 176.870 0.056 0.000 1.115 228 L CA 1.088 55.973 54.840 0.075 0.000 0.820 228 L CB -0.467 41.626 42.059 0.056 0.000 0.944 228 L HN 0.370 nan 8.230 nan 0.000 0.452 229 A N -1.379 121.463 122.820 0.037 0.000 2.115 229 A HA 0.074 4.398 4.320 0.007 0.000 0.211 229 A C 1.332 178.927 177.584 0.019 0.000 1.169 229 A CA 0.102 52.155 52.037 0.027 0.000 0.787 229 A CB 0.057 19.072 19.000 0.025 0.000 0.858 229 A HN 0.228 nan 8.150 nan 0.000 0.474 230 S N -0.019 115.691 115.700 0.018 0.000 2.584 230 S HA 0.421 4.895 4.470 0.007 0.000 0.273 230 S C -0.111 174.484 174.600 -0.009 0.000 1.311 230 S CA -0.381 57.824 58.200 0.009 0.000 1.034 230 S CB 0.759 63.965 63.200 0.011 0.000 0.939 230 S HN 0.222 nan 8.310 nan 0.000 0.513 231 V N 4.670 124.577 119.914 -0.012 0.000 2.488 231 V HA 0.371 4.496 4.120 0.007 0.000 0.277 231 V C 1.439 177.529 176.094 -0.007 0.000 1.046 231 V CA 0.451 62.736 62.300 -0.025 0.000 0.986 231 V CB 0.918 32.725 31.823 -0.028 0.000 0.989 231 V HN 1.113 nan 8.190 nan 0.000 0.475 232 G N 2.760 111.563 108.800 0.006 0.000 3.088 232 G HA2 0.564 4.528 3.960 0.007 0.000 0.217 232 G HA3 0.564 4.528 3.960 0.007 0.000 0.217 232 G C 0.534 175.464 174.900 0.050 0.000 1.159 232 G CA 0.580 45.752 45.100 0.120 0.000 0.760 232 G HN 1.288 nan 8.290 nan 0.000 0.550 233 G N -0.993 107.789 108.800 -0.030 0.000 2.320 233 G HA2 0.373 4.337 3.960 0.007 0.000 0.274 233 G HA3 0.373 4.337 3.960 0.007 0.000 0.274 233 G C -1.200 173.666 174.900 -0.056 0.000 1.324 233 G CA -0.106 44.946 45.100 -0.080 0.000 0.957 233 G HN 0.704 nan 8.290 nan 0.000 0.481 234 S N -0.551 115.124 115.700 -0.041 0.000 2.540 234 S HA 0.725 5.200 4.470 0.007 0.000 0.275 234 S C -0.532 174.088 174.600 0.033 0.000 1.123 234 S CA -0.411 57.790 58.200 0.001 0.000 0.907 234 S CB 1.795 65.004 63.200 0.015 0.000 1.081 234 S HN 0.997 nan 8.310 nan 0.000 0.476 235 M N 4.142 123.763 119.600 0.035 0.000 2.046 235 M HA 0.500 4.984 4.480 0.007 0.000 0.309 235 M C -1.861 174.477 176.300 0.064 0.000 0.935 235 M CA -0.650 54.678 55.300 0.046 0.000 0.915 235 M CB 0.300 32.893 32.600 -0.012 0.000 1.474 235 M HN 0.455 nan 8.290 nan 0.000 0.415 236 I N 6.436 127.051 120.570 0.075 0.000 2.297 236 I HA 0.285 4.459 4.170 0.007 0.000 0.291 236 I C -0.106 176.015 176.117 0.008 0.000 1.033 236 I CA -0.463 60.831 61.300 -0.009 0.000 1.253 236 I CB 0.540 38.466 38.000 -0.123 0.000 1.396 236 I HN 0.647 nan 8.210 nan 0.000 0.476 237 I N 5.567 126.170 120.570 0.055 0.000 2.312 237 I HA 0.282 4.456 4.170 0.007 0.000 0.291 237 I C 1.236 177.422 176.117 0.116 0.000 1.031 237 I CA 0.212 61.617 61.300 0.175 0.000 1.293 237 I CB 0.619 38.734 38.000 0.191 0.000 1.403 237 I HN 0.899 nan 8.210 nan 0.000 0.484 238 G N 4.449 113.354 108.800 0.176 0.000 2.141 238 G HA2 -0.100 3.864 3.960 0.007 0.000 0.231 238 G HA3 -0.100 3.864 3.960 0.007 0.000 0.231 238 G C 0.333 175.219 174.900 -0.023 0.000 0.984 238 G CA -0.100 45.078 45.100 0.130 0.000 0.660 238 G HN 1.167 nan 8.290 nan 0.000 0.525 239 G N -1.284 107.341 108.800 -0.291 0.000 2.488 239 G HA2 0.612 4.576 3.960 0.007 0.000 0.301 239 G HA3 0.612 4.576 3.960 0.007 0.000 0.301 239 G C -1.483 173.135 174.900 -0.469 0.000 1.339 239 G CA -0.496 44.321 45.100 -0.471 0.000 0.803 239 G HN 0.765 nan 8.290 nan 0.000 0.482 240 I N 1.180 121.591 120.570 -0.266 0.000 2.418 240 I HA 0.302 4.477 4.170 0.007 0.000 0.287 240 I C -1.188 174.923 176.117 -0.010 0.000 1.008 240 I CA -0.636 60.615 61.300 -0.082 0.000 1.104 240 I CB 2.134 40.099 38.000 -0.059 0.000 1.264 240 I HN 0.357 nan 8.210 nan 0.000 0.438 241 D N 5.848 126.313 120.400 0.108 0.000 2.373 241 D HA 0.152 4.796 4.640 0.007 0.000 0.227 241 D C 0.904 177.194 176.300 -0.017 0.000 1.091 241 D CA -0.287 53.786 54.000 0.122 0.000 0.840 241 D CB 0.867 41.757 40.800 0.149 0.000 1.060 241 D HN 0.531 nan 8.370 nan 0.000 0.502 242 H N 1.762 120.941 119.070 0.181 0.000 2.545 242 H HA -0.087 4.473 4.556 0.007 0.000 0.282 242 H C 1.824 176.978 175.328 -0.290 0.000 1.020 242 H CA 0.855 56.878 56.048 -0.043 0.000 1.243 242 H CB 0.254 29.986 29.762 -0.049 0.000 1.377 242 H HN 0.385 nan 8.280 nan 0.000 0.581 243 S N 0.388 116.040 115.700 -0.080 0.000 2.562 243 S HA 0.026 4.500 4.470 0.007 0.000 0.221 243 S C 1.798 176.295 174.600 -0.171 0.000 0.975 243 S CA 0.018 58.148 58.200 -0.118 0.000 0.918 243 S CB -0.384 62.783 63.200 -0.054 0.000 0.772 243 S HN 0.287 nan 8.310 nan 0.000 0.531 244 L N 0.482 121.551 121.223 -0.256 0.000 2.591 244 L HA 0.333 4.677 4.340 0.007 0.000 0.228 244 L C 0.343 177.099 176.870 -0.189 0.000 1.133 244 L CA -0.247 54.388 54.840 -0.341 0.000 0.880 244 L CB -0.461 41.145 42.059 -0.754 0.000 1.033 244 L HN 0.580 nan 8.230 nan 0.000 0.450 245 Y N -2.388 117.791 120.300 -0.202 0.000 2.655 245 Y HA 0.688 5.242 4.550 0.007 0.000 0.336 245 Y C -0.382 175.534 175.900 0.028 0.000 1.154 245 Y CA -1.516 56.564 58.100 -0.033 0.000 1.055 245 Y CB 0.942 39.455 38.460 0.087 0.000 1.295 245 Y HN -0.094 nan 8.280 nan 0.000 0.465 246 T N -0.957 113.702 114.554 0.176 0.000 2.924 246 T HA 0.803 5.157 4.350 0.007 0.000 0.291 246 T C 0.365 175.199 174.700 0.224 0.000 1.045 246 T CA -0.277 61.866 62.100 0.070 0.000 1.015 246 T CB 1.093 69.995 68.868 0.057 0.000 1.103 246 T HN 2.329 nan 8.240 nan 0.000 0.496 247 G N 1.366 110.255 108.800 0.148 0.000 2.645 247 G HA2 -0.042 3.922 3.960 0.007 0.000 0.239 247 G HA3 -0.042 3.922 3.960 0.007 0.000 0.239 247 G C -0.208 174.859 174.900 0.279 0.000 1.331 247 G CA -0.276 44.938 45.100 0.190 0.000 0.890 247 G HN 1.224 nan 8.290 nan 0.000 0.572 248 S N -0.803 115.037 115.700 0.233 0.000 2.654 248 S HA 0.687 5.161 4.470 0.007 0.000 0.283 248 S C 0.366 175.002 174.600 0.059 0.000 1.180 248 S CA -0.549 57.735 58.200 0.141 0.000 1.021 248 S CB 1.469 64.663 63.200 -0.009 0.000 1.018 248 S HN 0.644 nan 8.310 nan 0.000 0.532 249 L N 1.676 122.806 121.223 -0.155 0.000 2.292 249 L HA 0.430 4.774 4.340 0.007 0.000 0.284 249 L C -1.220 175.313 176.870 -0.563 0.000 1.065 249 L CA -0.289 54.323 54.840 -0.380 0.000 0.806 249 L CB 0.722 42.476 42.059 -0.509 0.000 1.175 249 L HN 0.647 nan 8.230 nan 0.000 0.431 250 W N 2.493 123.397 121.300 -0.659 0.000 2.632 250 W HA 0.466 5.130 4.660 0.007 0.000 0.328 250 W C -0.826 175.099 176.519 -0.990 0.000 1.044 250 W CA -0.246 56.569 57.345 -0.883 0.000 1.225 250 W CB 1.242 29.848 29.460 -1.424 0.000 1.396 250 W HN 0.196 nan 8.180 nan 0.000 0.499 251 Y N 1.437 121.556 120.300 -0.302 0.000 2.377 251 Y HA 0.536 5.090 4.550 0.007 0.000 0.339 251 Y C 0.528 176.587 175.900 0.264 0.000 1.011 251 Y CA -0.800 57.276 58.100 -0.039 0.000 1.093 251 Y CB 2.170 40.590 38.460 -0.066 0.000 1.201 251 Y HN 0.142 nan 8.280 nan 0.000 0.455 252 T N 4.779 119.648 114.554 0.524 0.000 2.856 252 T HA 0.507 4.862 4.350 0.007 0.000 0.283 252 T C -2.849 172.027 174.700 0.294 0.000 1.008 252 T CA -2.615 59.769 62.100 0.473 0.000 0.997 252 T CB 1.052 70.168 68.868 0.414 0.000 0.992 252 T HN 0.245 nan 8.240 nan 0.000 0.454 253 P HA 0.282 nan 4.420 nan 0.000 0.271 253 P C -0.525 176.881 177.300 0.176 0.000 1.218 253 P CA -0.221 62.982 63.100 0.171 0.000 0.780 253 P CB 0.321 32.103 31.700 0.138 0.000 0.901 254 I N 3.524 124.198 120.570 0.174 0.000 2.363 254 I HA 0.133 4.307 4.170 0.007 0.000 0.292 254 I C 1.997 178.217 176.117 0.173 0.000 1.075 254 I CA -0.051 61.377 61.300 0.215 0.000 1.333 254 I CB 0.452 38.609 38.000 0.262 0.000 1.415 254 I HN 0.445 nan 8.210 nan 0.000 0.502 255 R N 5.466 126.080 120.500 0.190 0.000 2.083 255 R HA -0.057 4.287 4.340 0.007 0.000 0.237 255 R C 0.777 177.155 176.300 0.130 0.000 1.137 255 R CA 1.457 57.653 56.100 0.160 0.000 0.951 255 R CB 0.262 30.676 30.300 0.190 0.000 0.851 255 R HN 0.585 nan 8.270 nan 0.000 0.434 256 R N -0.206 120.408 120.500 0.190 0.000 2.668 256 R HA 0.125 4.469 4.340 0.007 0.000 0.272 256 R C -1.645 174.756 176.300 0.168 0.000 1.019 256 R CA -0.482 55.676 56.100 0.096 0.000 0.894 256 R CB 1.682 31.968 30.300 -0.023 0.000 1.228 256 R HN 0.022 nan 8.270 nan 0.000 0.460 257 E N 4.601 124.732 120.200 -0.115 0.000 1.861 257 E HA 0.117 4.471 4.350 0.007 0.000 0.263 257 E C -0.299 176.214 176.600 -0.146 0.000 1.137 257 E CA -0.050 56.034 56.400 -0.527 0.000 0.944 257 E CB 0.323 29.332 29.700 -1.151 0.000 1.092 257 E HN 0.513 nan 8.360 nan 0.000 0.420 258 W N 1.956 123.201 121.300 -0.092 0.000 4.754 258 W HA 0.189 4.852 4.660 0.006 0.000 0.168 258 W C -0.442 176.053 176.519 -0.040 0.000 3.340 258 W CA -0.199 57.121 57.345 -0.041 0.000 1.592 258 W CB -0.334 29.081 29.460 -0.075 0.000 1.796 258 W HN 0.087 nan 8.180 nan 0.000 0.674 259 Y N 0.511 120.600 120.300 -0.352 0.000 2.408 259 Y HA 0.386 4.941 4.550 0.008 0.000 0.324 259 Y C -0.243 175.564 175.900 -0.155 0.000 1.302 259 Y CA -0.670 57.202 58.100 -0.381 0.000 1.384 259 Y CB 0.275 38.344 38.460 -0.652 0.000 1.367 259 Y HN -0.179 nan 8.280 nan 0.000 0.525 260 Y N 1.079 121.563 120.300 0.307 0.000 2.632 260 Y HA 0.115 4.669 4.550 0.007 0.000 0.336 260 Y C 0.369 176.410 175.900 0.235 0.000 1.237 260 Y CA -0.296 58.004 58.100 0.334 0.000 1.595 260 Y CB -0.156 38.525 38.460 0.369 0.000 1.508 260 Y HN 0.412 nan 8.280 nan 0.000 0.480 261 E N 2.897 123.290 120.200 0.322 0.000 2.313 261 E HA 0.456 4.810 4.350 0.007 0.000 0.276 261 E C -0.752 176.000 176.600 0.253 0.000 1.031 261 E CA -0.538 56.020 56.400 0.264 0.000 0.857 261 E CB 0.864 30.797 29.700 0.389 0.000 1.040 261 E HN 0.424 nan 8.360 nan 0.000 0.408 262 V N 1.472 121.502 119.914 0.192 0.000 3.156 262 V HA 0.641 4.765 4.120 0.007 0.000 0.311 262 V C -0.489 175.680 176.094 0.125 0.000 1.208 262 V CA -1.014 61.382 62.300 0.160 0.000 1.063 262 V CB 1.661 33.568 31.823 0.140 0.000 1.098 262 V HN 0.625 nan 8.190 nan 0.000 0.452 263 I N 1.485 122.111 120.570 0.093 0.000 2.439 263 I HA 0.481 4.655 4.170 0.007 0.000 0.285 263 I C -0.829 175.304 176.117 0.025 0.000 1.021 263 I CA -0.398 60.951 61.300 0.080 0.000 1.091 263 I CB 1.868 39.925 38.000 0.095 0.000 1.242 263 I HN 0.506 nan 8.210 nan 0.000 0.439 264 I N 6.704 127.294 120.570 0.034 0.000 2.342 264 I HA 0.110 4.284 4.170 0.007 0.000 0.291 264 I C 1.131 177.294 176.117 0.078 0.000 1.010 264 I CA -0.196 61.095 61.300 -0.015 0.000 1.308 264 I CB 1.591 39.565 38.000 -0.044 0.000 1.400 264 I HN 0.490 nan 8.210 nan 0.000 0.488 265 V N 2.886 122.819 119.914 0.031 0.000 3.605 265 V HA 0.413 4.537 4.120 0.007 0.000 0.284 265 V C 0.487 176.620 176.094 0.066 0.000 1.386 265 V CA 0.031 62.375 62.300 0.074 0.000 1.053 265 V CB -0.117 31.719 31.823 0.023 0.000 0.857 265 V HN 0.864 nan 8.190 nan 0.000 0.436 266 R N -0.412 120.069 120.500 -0.033 0.000 2.634 266 R HA 0.670 5.014 4.340 0.007 0.000 0.263 266 R C -2.510 173.625 176.300 -0.275 0.000 1.060 266 R CA -0.362 55.642 56.100 -0.158 0.000 0.898 266 R CB 2.605 32.576 30.300 -0.549 0.000 1.253 266 R HN 0.050 nan 8.270 nan 0.000 0.461 267 V N 2.737 122.443 119.914 -0.346 0.000 2.638 267 V HA 0.476 4.600 4.120 0.007 0.000 0.306 267 V C -0.820 175.187 176.094 -0.145 0.000 1.052 267 V CA -0.718 61.383 62.300 -0.332 0.000 0.885 267 V CB 2.029 33.469 31.823 -0.637 0.000 0.999 267 V HN 0.787 nan 8.190 nan 0.000 0.424 268 E N 4.330 124.496 120.200 -0.058 0.000 2.288 268 E HA 0.619 4.973 4.350 0.007 0.000 0.268 268 E C -1.487 175.107 176.600 -0.010 0.000 0.885 268 E CA -0.879 55.509 56.400 -0.020 0.000 0.767 268 E CB 2.737 32.458 29.700 0.034 0.000 1.220 268 E HN 0.364 nan 8.360 nan 0.000 0.427 269 I N 3.033 123.604 120.570 0.001 0.000 2.411 269 I HA 0.198 4.372 4.170 0.007 0.000 0.284 269 I C -0.175 175.968 176.117 0.044 0.000 1.012 269 I CA -0.722 60.594 61.300 0.026 0.000 1.119 269 I CB 0.661 38.669 38.000 0.012 0.000 1.261 269 I HN 0.587 nan 8.210 nan 0.000 0.448 270 N N 5.102 123.845 118.700 0.071 0.000 2.725 270 N HA -0.209 4.535 4.740 0.007 0.000 0.251 270 N C 1.239 176.775 175.510 0.044 0.000 1.031 270 N CA 1.368 54.460 53.050 0.070 0.000 0.720 270 N CB -0.737 37.796 38.487 0.076 0.000 0.930 270 N HN 1.116 nan 8.380 nan 0.000 0.543 271 G N -1.076 107.746 108.800 0.037 0.000 2.212 271 G HA2 -0.389 3.575 3.960 0.007 0.000 0.266 271 G HA3 -0.389 3.575 3.960 0.007 0.000 0.266 271 G C -0.031 174.872 174.900 0.004 0.000 0.978 271 G CA 0.741 45.855 45.100 0.025 0.000 0.632 271 G HN 0.725 nan 8.290 nan 0.000 0.537 272 Q N 1.030 120.832 119.800 0.003 0.000 2.294 272 Q HA 0.441 4.785 4.340 0.007 0.000 0.257 272 Q C -0.367 175.619 176.000 -0.024 0.000 0.955 272 Q CA -0.649 55.147 55.803 -0.011 0.000 0.936 272 Q CB 0.599 29.334 28.738 -0.006 0.000 1.188 272 Q HN 0.216 nan 8.270 nan 0.000 0.420 273 D N 3.687 124.063 120.400 -0.040 0.000 2.487 273 D HA -0.098 4.546 4.640 0.007 0.000 0.243 273 D C 0.657 176.945 176.300 -0.019 0.000 1.154 273 D CA 0.071 54.041 54.000 -0.051 0.000 0.876 273 D CB 0.909 41.669 40.800 -0.067 0.000 1.161 273 D HN 0.638 nan 8.370 nan 0.000 0.478 274 L N 4.225 125.451 121.223 0.004 0.000 2.275 274 L HA -0.018 4.326 4.340 0.007 0.000 0.215 274 L C 1.438 178.342 176.870 0.057 0.000 1.119 274 L CA 1.169 56.033 54.840 0.040 0.000 0.790 274 L CB -0.697 41.411 42.059 0.082 0.000 0.919 274 L HN 0.755 nan 8.230 nan 0.000 0.443 275 K N -0.434 119.999 120.400 0.056 0.000 3.125 275 K HA -0.223 4.101 4.320 0.007 0.000 0.268 275 K C -0.281 176.314 176.600 -0.009 0.000 1.078 275 K CA 0.514 56.810 56.287 0.015 0.000 0.775 275 K CB -1.010 31.483 32.500 -0.012 0.000 1.253 275 K HN 0.352 nan 8.250 nan 0.000 0.486 276 M N 0.259 119.854 119.600 -0.009 0.000 2.598 276 M HA 0.184 4.669 4.480 0.007 0.000 0.317 276 M C 0.193 176.308 176.300 -0.307 0.000 1.201 276 M CA -0.856 54.340 55.300 -0.172 0.000 0.971 276 M CB 0.996 33.450 32.600 -0.243 0.000 1.657 276 M HN 0.040 nan 8.290 nan 0.000 0.470 277 D N 1.300 121.532 120.400 -0.280 0.000 2.472 277 D HA -0.019 4.625 4.640 0.007 0.000 0.248 277 D C 1.128 177.172 176.300 -0.427 0.000 1.174 277 D CA -0.110 53.742 54.000 -0.247 0.000 0.883 277 D CB 0.984 41.678 40.800 -0.177 0.000 1.149 277 D HN 0.861 nan 8.370 nan 0.000 0.488 278 c N 3.762 122.168 118.600 -0.324 0.000 2.409 278 c HA -0.067 4.507 4.570 0.007 0.000 0.288 278 c C 2.248 176.212 174.090 -0.210 0.000 1.395 278 c CA 0.161 56.300 56.329 -0.316 0.000 1.792 278 c CB -0.787 41.726 42.510 0.004 0.000 1.847 278 c HN 0.692 nan 8.230 nan 0.000 0.534 279 K N 0.792 121.105 120.400 -0.144 0.000 2.147 279 K HA -0.116 4.208 4.320 0.007 0.000 0.205 279 K C 2.212 178.784 176.600 -0.047 0.000 1.049 279 K CA 1.417 57.690 56.287 -0.024 0.000 0.936 279 K CB -0.119 32.385 32.500 0.008 0.000 0.722 279 K HN 0.542 nan 8.250 nan 0.000 0.446 280 E N -0.171 119.905 120.200 -0.207 0.000 2.153 280 E HA -0.198 4.156 4.350 0.007 0.000 0.194 280 E C 1.771 178.373 176.600 0.002 0.000 0.988 280 E CA 1.246 57.553 56.400 -0.155 0.000 0.811 280 E CB -0.236 29.312 29.700 -0.253 0.000 0.746 280 E HN 0.567 nan 8.360 nan 0.000 0.466 281 Y N 0.773 121.094 120.300 0.036 0.000 2.421 281 Y HA -0.055 4.500 4.550 0.007 0.000 0.292 281 Y C 1.336 177.258 175.900 0.037 0.000 1.136 281 Y CA 0.285 58.401 58.100 0.027 0.000 1.255 281 Y CB 0.158 38.619 38.460 0.003 0.000 0.991 281 Y HN 0.009 nan 8.280 nan 0.000 0.552 282 N N -0.923 117.895 118.700 0.196 0.000 2.416 282 N HA -0.002 4.742 4.740 0.007 0.000 0.267 282 N C -1.252 174.338 175.510 0.133 0.000 1.294 282 N CA -0.087 53.056 53.050 0.155 0.000 0.891 282 N CB 0.280 38.872 38.487 0.176 0.000 1.238 282 N HN 0.197 nan 8.380 nan 0.000 0.508 283 Y N 2.862 123.110 120.300 -0.087 0.000 2.434 283 Y HA 0.187 4.741 4.550 0.007 0.000 0.341 283 Y C 0.540 176.301 175.900 -0.231 0.000 0.965 283 Y CA -1.177 56.734 58.100 -0.316 0.000 1.205 283 Y CB 0.534 38.783 38.460 -0.352 0.000 1.121 283 Y HN 0.002 nan 8.280 nan 0.000 0.507 284 D N 3.842 123.846 120.400 -0.660 0.000 2.369 284 D HA 0.111 4.755 4.640 0.007 0.000 0.211 284 D C -0.547 175.791 176.300 0.064 0.000 1.077 284 D CA 0.063 53.794 54.000 -0.447 0.000 0.842 284 D CB 0.118 40.706 40.800 -0.354 0.000 0.947 284 D HN 0.622 nan 8.370 nan 0.000 0.509 285 K N -2.280 118.124 120.400 0.007 0.000 2.685 285 K HA 0.545 4.869 4.320 0.007 0.000 0.290 285 K C -1.642 174.960 176.600 0.003 0.000 1.018 285 K CA -0.841 55.502 56.287 0.093 0.000 0.860 285 K CB 0.953 33.514 32.500 0.100 0.000 1.498 285 K HN -0.186 nan 8.250 nan 0.000 0.390 286 S N 1.098 116.819 115.700 0.034 0.000 2.561 286 S HA 0.651 5.125 4.470 0.007 0.000 0.303 286 S C -0.567 174.034 174.600 0.002 0.000 1.110 286 S CA -0.855 57.350 58.200 0.008 0.000 1.034 286 S CB 0.563 63.792 63.200 0.048 0.000 1.010 286 S HN 0.571 nan 8.310 nan 0.000 0.482 287 I N -0.545 120.002 120.570 -0.039 0.000 2.934 287 I HA 0.790 4.964 4.170 0.007 0.000 0.306 287 I C -1.229 174.942 176.117 0.090 0.000 1.110 287 I CA -1.280 60.027 61.300 0.010 0.000 1.019 287 I CB 1.863 39.776 38.000 -0.146 0.000 1.227 287 I HN 0.241 nan 8.210 nan 0.000 0.434 288 V N 2.745 122.780 119.914 0.201 0.000 2.350 288 V HA 0.371 4.495 4.120 0.007 0.000 0.276 288 V C -0.896 175.357 176.094 0.265 0.000 1.028 288 V CA 0.078 62.519 62.300 0.234 0.000 0.860 288 V CB 0.802 32.772 31.823 0.245 0.000 0.990 288 V HN 0.731 nan 8.190 nan 0.000 0.453 289 D N 3.004 123.513 120.400 0.181 0.000 2.421 289 D HA 0.224 4.868 4.640 0.007 0.000 0.254 289 D C 1.069 177.438 176.300 0.115 0.000 1.238 289 D CA -0.153 53.934 54.000 0.146 0.000 0.919 289 D CB 1.870 42.723 40.800 0.089 0.000 1.152 289 D HN 0.473 nan 8.370 nan 0.000 0.552 290 S N 1.264 117.025 115.700 0.101 0.000 2.515 290 S HA 0.021 4.495 4.470 0.007 0.000 0.231 290 S C 1.742 176.377 174.600 0.058 0.000 0.987 290 S CA 0.465 58.712 58.200 0.080 0.000 0.936 290 S CB 0.117 63.338 63.200 0.035 0.000 0.766 290 S HN 0.393 nan 8.310 nan 0.000 0.528 291 G N 0.340 109.159 108.800 0.032 0.000 3.088 291 G HA2 0.348 4.312 3.960 0.007 0.000 0.212 291 G HA3 0.348 4.312 3.960 0.007 0.000 0.212 291 G C -0.043 174.860 174.900 0.004 0.000 1.173 291 G CA -0.087 45.006 45.100 -0.012 0.000 0.779 291 G HN 0.463 nan 8.290 nan 0.000 0.540 292 T N -0.529 114.046 114.554 0.036 0.000 2.881 292 T HA 0.352 4.706 4.350 0.007 0.000 0.290 292 T C 1.138 175.868 174.700 0.051 0.000 1.000 292 T CA -0.415 61.705 62.100 0.033 0.000 0.978 292 T CB 2.074 70.956 68.868 0.024 0.000 0.997 292 T HN -0.051 nan 8.240 nan 0.000 0.443 293 T N 2.871 117.452 114.554 0.045 0.000 2.668 293 T HA -0.019 4.335 4.350 0.007 0.000 0.262 293 T C 1.107 175.836 174.700 0.048 0.000 1.045 293 T CA 1.047 63.181 62.100 0.056 0.000 1.152 293 T CB -0.123 68.770 68.868 0.042 0.000 0.864 293 T HN 0.424 nan 8.240 nan 0.000 0.419 294 N N 1.279 119.989 118.700 0.018 0.000 2.408 294 N HA 0.343 5.087 4.740 0.007 0.000 0.260 294 N C -0.671 174.838 175.510 -0.001 0.000 1.242 294 N CA -0.676 52.370 53.050 -0.006 0.000 0.959 294 N CB 0.234 38.693 38.487 -0.047 0.000 1.201 294 N HN 0.112 nan 8.380 nan 0.000 0.511 295 L N 0.984 122.197 121.223 -0.018 0.000 2.283 295 L HA 0.315 4.659 4.340 0.007 0.000 0.287 295 L C -0.260 176.594 176.870 -0.026 0.000 1.073 295 L CA 0.010 54.845 54.840 -0.008 0.000 0.822 295 L CB -0.101 41.951 42.059 -0.012 0.000 1.186 295 L HN 0.339 nan 8.230 nan 0.000 0.436 296 R N 5.926 126.412 120.500 -0.023 0.000 2.393 296 R HA 0.699 5.043 4.340 0.007 0.000 0.310 296 R C -1.208 175.087 176.300 -0.008 0.000 0.968 296 R CA -0.737 55.340 56.100 -0.038 0.000 0.867 296 R CB 1.419 31.682 30.300 -0.062 0.000 1.124 296 R HN 0.628 nan 8.270 nan 0.000 0.450 297 L N 3.656 124.897 121.223 0.030 0.000 2.362 297 L HA 0.503 4.847 4.340 0.007 0.000 0.271 297 L C -2.332 174.589 176.870 0.085 0.000 1.002 297 L CA -2.759 52.133 54.840 0.088 0.000 0.818 297 L CB 2.232 44.402 42.059 0.186 0.000 1.298 297 L HN 0.272 nan 8.230 nan 0.000 0.420 298 P HA -0.038 nan 4.420 nan 0.000 0.265 298 P C 0.326 177.711 177.300 0.142 0.000 1.187 298 P CA 0.032 63.182 63.100 0.083 0.000 0.766 298 P CB 0.658 32.433 31.700 0.125 0.000 0.820 299 K N 3.648 124.117 120.400 0.115 0.000 2.066 299 K HA -0.308 4.016 4.320 0.007 0.000 0.221 299 K C 1.429 178.143 176.600 0.189 0.000 1.056 299 K CA 2.268 58.644 56.287 0.148 0.000 0.950 299 K CB -0.201 32.362 32.500 0.105 0.000 0.726 299 K HN 0.287 nan 8.250 nan 0.000 0.456 300 K N -0.161 120.321 120.400 0.137 0.000 2.147 300 K HA -0.092 4.232 4.320 0.007 0.000 0.205 300 K C 1.995 178.659 176.600 0.107 0.000 1.049 300 K CA 1.385 57.731 56.287 0.097 0.000 0.936 300 K CB 0.063 32.589 32.500 0.044 0.000 0.722 300 K HN 0.043 nan 8.250 nan 0.000 0.446 301 V N 0.809 120.812 119.914 0.148 0.000 2.453 301 V HA -0.203 3.921 4.120 0.007 0.000 0.247 301 V C 1.885 178.069 176.094 0.149 0.000 1.048 301 V CA 1.416 63.818 62.300 0.170 0.000 1.049 301 V CB -0.489 31.476 31.823 0.236 0.000 0.672 301 V HN 0.218 nan 8.190 nan 0.000 0.457 302 F N 1.561 121.545 119.950 0.057 0.000 2.102 302 F HA -0.185 4.346 4.527 0.007 0.000 0.298 302 F C 2.351 178.180 175.800 0.049 0.000 1.105 302 F CA 2.137 60.169 58.000 0.053 0.000 1.239 302 F CB -0.276 38.757 39.000 0.054 0.000 0.991 302 F HN 0.196 nan 8.300 nan 0.000 0.474 303 E N 0.198 120.408 120.200 0.016 0.000 2.085 303 E HA -0.219 4.135 4.350 0.007 0.000 0.194 303 E C 2.353 178.859 176.600 -0.157 0.000 0.994 303 E CA 1.200 57.543 56.400 -0.095 0.000 0.801 303 E CB -0.450 29.275 29.700 0.041 0.000 0.743 303 E HN 0.518 nan 8.360 nan 0.000 0.453 304 A N 1.267 124.039 122.820 -0.080 0.000 1.898 304 A HA -0.041 4.283 4.320 0.007 0.000 0.216 304 A C 2.367 179.883 177.584 -0.114 0.000 1.181 304 A CA 1.497 53.491 52.037 -0.072 0.000 0.620 304 A CB -0.608 18.389 19.000 -0.006 0.000 0.819 304 A HN 0.290 nan 8.150 nan 0.000 0.442 305 A N -0.466 122.279 122.820 -0.124 0.000 1.877 305 A HA -0.032 4.292 4.320 0.007 0.000 0.216 305 A C 2.225 179.684 177.584 -0.208 0.000 1.186 305 A CA 1.866 53.824 52.037 -0.132 0.000 0.620 305 A CB -1.020 17.922 19.000 -0.097 0.000 0.822 305 A HN 0.395 nan 8.150 nan 0.000 0.443 306 V N 0.318 120.006 119.914 -0.377 0.000 2.407 306 V HA -0.272 3.852 4.120 0.007 0.000 0.248 306 V C 2.550 178.356 176.094 -0.480 0.000 1.055 306 V CA 2.396 64.410 62.300 -0.477 0.000 1.049 306 V CB -0.658 30.755 31.823 -0.683 0.000 0.662 306 V HN 0.709 nan 8.190 nan 0.000 0.455 307 K N -0.163 120.029 120.400 -0.347 0.000 2.057 307 K HA -0.207 4.118 4.320 0.007 0.000 0.207 307 K C 2.463 178.931 176.600 -0.220 0.000 1.049 307 K CA 1.844 57.966 56.287 -0.275 0.000 0.931 307 K CB -0.278 32.114 32.500 -0.179 0.000 0.714 307 K HN 0.403 nan 8.250 nan 0.000 0.440 308 S N 0.317 115.918 115.700 -0.166 0.000 2.387 308 S HA -0.025 4.449 4.470 0.007 0.000 0.226 308 S C 1.879 176.428 174.600 -0.084 0.000 1.026 308 S CA 0.826 58.965 58.200 -0.102 0.000 0.972 308 S CB -0.189 62.972 63.200 -0.065 0.000 0.814 308 S HN 0.348 nan 8.310 nan 0.000 0.477 309 I N 1.083 121.591 120.570 -0.103 0.000 2.315 309 I HA -0.155 4.020 4.170 0.007 0.000 0.248 309 I C 2.512 178.602 176.117 -0.044 0.000 1.117 309 I CA 1.107 62.410 61.300 0.006 0.000 1.404 309 I CB -0.229 37.834 38.000 0.105 0.000 1.071 309 I HN 0.252 nan 8.210 nan 0.000 0.419 310 K N 0.937 121.139 120.400 -0.330 0.000 2.026 310 K HA -0.133 4.191 4.320 0.007 0.000 0.208 310 K C 2.309 178.855 176.600 -0.089 0.000 1.048 310 K CA 1.516 57.614 56.287 -0.314 0.000 0.929 310 K CB -0.275 31.892 32.500 -0.554 0.000 0.713 310 K HN 0.293 nan 8.250 nan 0.000 0.439 311 A N 1.476 124.234 122.820 -0.103 0.000 1.902 311 A HA -0.146 4.178 4.320 0.007 0.000 0.217 311 A C 2.357 179.931 177.584 -0.017 0.000 1.181 311 A CA 1.940 53.945 52.037 -0.054 0.000 0.623 311 A CB -0.716 18.249 19.000 -0.058 0.000 0.818 311 A HN 0.350 nan 8.150 nan 0.000 0.443 312 A N 0.068 122.888 122.820 0.000 0.000 1.930 312 A HA -0.026 4.298 4.320 0.007 0.000 0.217 312 A C 2.204 179.796 177.584 0.013 0.000 1.175 312 A CA 2.011 54.063 52.037 0.025 0.000 0.627 312 A CB -0.694 18.346 19.000 0.066 0.000 0.815 312 A HN 1.056 nan 8.150 nan 0.000 0.443 313 S N -0.020 115.688 115.700 0.014 0.000 2.614 313 S HA 0.082 4.557 4.470 0.007 0.000 0.230 313 S C 1.370 175.988 174.600 0.030 0.000 0.952 313 S CA 0.636 58.803 58.200 -0.055 0.000 0.949 313 S CB -0.482 62.600 63.200 -0.196 0.000 0.786 313 S HN 0.789 nan 8.310 nan 0.000 0.478 314 S N 1.873 117.588 115.700 0.024 0.000 2.493 314 S HA -0.169 4.305 4.470 0.007 0.000 0.243 314 S C 1.808 176.401 174.600 -0.011 0.000 0.991 314 S CA 1.346 59.557 58.200 0.019 0.000 0.957 314 S CB -1.511 61.688 63.200 -0.003 0.000 0.756 314 S HN 0.782 nan 8.310 nan 0.000 0.521 315 T N -1.453 113.086 114.554 -0.025 0.000 3.072 315 T HA 0.166 4.520 4.350 0.007 0.000 0.266 315 T C 0.377 175.036 174.700 -0.069 0.000 1.127 315 T CA 0.362 62.438 62.100 -0.040 0.000 1.107 315 T CB -0.296 68.549 68.868 -0.037 0.000 0.910 315 T HN 0.578 nan 8.240 nan 0.000 0.513 316 E N 0.442 120.584 120.200 -0.097 0.000 2.272 316 E HA 0.525 4.879 4.350 0.007 0.000 0.269 316 E C -1.296 175.050 176.600 -0.423 0.000 0.877 316 E CA -1.006 55.230 56.400 -0.273 0.000 0.755 316 E CB 2.005 31.531 29.700 -0.290 0.000 1.192 316 E HN 0.034 nan 8.360 nan 0.000 0.422 317 K N 2.671 122.778 120.400 -0.488 0.000 2.185 317 K HA 0.438 4.763 4.320 0.007 0.000 0.269 317 K C -1.723 174.532 176.600 -0.574 0.000 0.987 317 K CA -0.157 55.939 56.287 -0.318 0.000 0.865 317 K CB 0.427 32.846 32.500 -0.136 0.000 1.090 317 K HN 0.248 nan 8.250 nan 0.000 0.450 318 F N 4.920 124.948 119.950 0.131 0.000 2.546 318 F HA 0.473 5.005 4.527 0.007 0.000 0.320 318 F C -1.750 174.132 175.800 0.136 0.000 1.076 318 F CA -2.209 55.775 58.000 -0.026 0.000 0.928 318 F CB 1.500 40.277 39.000 -0.371 0.000 1.189 318 F HN 0.512 nan 8.300 nan 0.000 0.465 319 P HA 0.022 nan 4.420 nan 0.000 0.269 319 P C -0.108 177.390 177.300 0.330 0.000 1.215 319 P CA -0.043 63.187 63.100 0.216 0.000 0.780 319 P CB 1.112 32.887 31.700 0.126 0.000 0.898 320 D N 1.991 122.574 120.400 0.304 0.000 2.182 320 D HA -0.118 4.526 4.640 0.007 0.000 0.201 320 D C 2.183 178.659 176.300 0.292 0.000 0.986 320 D CA 1.832 56.039 54.000 0.345 0.000 0.847 320 D CB -0.844 40.094 40.800 0.230 0.000 0.942 320 D HN 0.631 nan 8.370 nan 0.000 0.467 321 G N 0.033 108.961 108.800 0.213 0.000 2.448 321 G HA2 -0.271 3.693 3.960 0.007 0.000 0.219 321 G HA3 -0.271 3.693 3.960 0.007 0.000 0.219 321 G C 1.410 176.415 174.900 0.175 0.000 1.127 321 G CA 0.294 45.497 45.100 0.172 0.000 0.766 321 G HN 0.267 nan 8.290 nan 0.000 0.552 322 F N 0.241 120.193 119.950 0.003 0.000 2.128 322 F HA 0.065 4.596 4.527 0.007 0.000 0.295 322 F C 2.213 177.933 175.800 -0.133 0.000 1.100 322 F CA 0.922 58.834 58.000 -0.147 0.000 1.260 322 F CB -0.348 38.425 39.000 -0.379 0.000 1.009 322 F HN 0.209 nan 8.300 nan 0.000 0.476 323 W N 0.500 121.760 121.300 -0.066 0.000 2.525 323 W HA -0.012 4.652 4.660 0.007 0.000 0.259 323 W C 1.784 178.402 176.519 0.164 0.000 1.253 323 W CA 0.346 57.576 57.345 -0.192 0.000 1.262 323 W CB -0.394 29.028 29.460 -0.063 0.000 1.122 323 W HN -0.002 nan 8.180 nan 0.000 0.607 324 L N 0.393 121.811 121.223 0.324 0.000 2.591 324 L HA 0.226 4.570 4.340 0.007 0.000 0.228 324 L C 1.876 178.860 176.870 0.189 0.000 1.133 324 L CA 0.639 55.647 54.840 0.279 0.000 0.880 324 L CB -0.839 41.339 42.059 0.197 0.000 1.033 324 L HN 0.247 nan 8.230 nan 0.000 0.450 325 G N 0.327 109.223 108.800 0.161 0.000 2.153 325 G HA2 -0.312 3.653 3.960 0.007 0.000 0.252 325 G HA3 -0.312 3.653 3.960 0.007 0.000 0.252 325 G C 0.713 175.650 174.900 0.062 0.000 0.994 325 G CA 0.771 45.925 45.100 0.089 0.000 0.698 325 G HN 0.505 nan 8.290 nan 0.000 0.521 326 E N -0.568 119.677 120.200 0.075 0.000 2.201 326 E HA 0.090 4.444 4.350 0.007 0.000 0.193 326 E C 1.394 178.041 176.600 0.079 0.000 0.957 326 E CA 0.821 57.264 56.400 0.071 0.000 0.858 326 E CB 0.113 29.858 29.700 0.074 0.000 0.816 326 E HN 0.832 nan 8.360 nan 0.000 0.475 327 Q N 1.350 121.212 119.800 0.104 0.000 2.306 327 Q HA 0.442 4.786 4.340 0.007 0.000 0.265 327 Q C -0.558 175.541 176.000 0.166 0.000 1.022 327 Q CA -1.129 54.741 55.803 0.111 0.000 0.853 327 Q CB 1.513 30.311 28.738 0.101 0.000 1.327 327 Q HN -0.046 nan 8.270 nan 0.000 0.449 328 L N 0.361 121.655 121.223 0.118 0.000 2.456 328 L HA 0.732 5.076 4.340 0.007 0.000 0.257 328 L C -0.162 176.739 176.870 0.051 0.000 1.162 328 L CA -0.767 54.152 54.840 0.132 0.000 0.808 328 L CB 0.661 42.759 42.059 0.066 0.000 1.136 328 L HN 0.541 nan 8.230 nan 0.000 0.466 329 V N -2.366 117.533 119.914 -0.025 0.000 2.680 329 V HA 0.835 4.959 4.120 0.007 0.000 0.309 329 V C -0.377 175.494 176.094 -0.373 0.000 1.052 329 V CA -0.589 61.516 62.300 -0.325 0.000 0.908 329 V CB 1.067 32.489 31.823 -0.667 0.000 1.001 329 V HN 1.048 nan 8.190 nan 0.000 0.431 330 c N 3.396 121.696 118.600 -0.502 0.000 2.707 330 c HA 0.809 5.384 4.570 0.007 0.000 0.313 330 c C -0.806 173.007 174.090 -0.462 0.000 1.209 330 c CA -0.424 55.715 56.329 -0.317 0.000 1.635 330 c CB 1.697 44.116 42.510 -0.152 0.000 2.206 330 c HN 0.985 nan 8.230 nan 0.000 0.485 331 W N 0.851 122.173 121.300 0.035 0.000 2.950 331 W HA 0.414 5.078 4.660 0.007 0.000 0.340 331 W C -0.198 176.328 176.519 0.012 0.000 1.139 331 W CA -0.455 56.902 57.345 0.019 0.000 1.188 331 W CB 1.201 30.669 29.460 0.014 0.000 1.426 331 W HN 0.699 nan 8.180 nan 0.000 0.531 332 Q N 1.473 121.415 119.800 0.238 0.000 2.349 332 Q HA 0.263 4.607 4.340 0.007 0.000 0.287 332 Q C 0.450 176.533 176.000 0.137 0.000 1.044 332 Q CA 0.157 56.042 55.803 0.135 0.000 0.918 332 Q CB 0.864 29.662 28.738 0.101 0.000 1.242 332 Q HN 0.473 nan 8.270 nan 0.000 0.405 333 A N 3.107 125.982 122.820 0.093 0.000 2.592 333 A HA 0.204 4.528 4.320 0.007 0.000 0.250 333 A C 1.248 178.880 177.584 0.081 0.000 1.017 333 A CA 0.963 53.048 52.037 0.080 0.000 0.794 333 A CB -1.053 17.973 19.000 0.044 0.000 0.917 333 A HN 1.351 nan 8.150 nan 0.000 0.515 334 G N 1.830 110.691 108.800 0.100 0.000 2.179 334 G HA2 -0.278 3.686 3.960 0.007 0.000 0.260 334 G HA3 -0.278 3.686 3.960 0.007 0.000 0.260 334 G C 0.912 175.853 174.900 0.069 0.000 0.977 334 G CA 1.294 46.450 45.100 0.094 0.000 0.641 334 G HN 2.209 nan 8.290 nan 0.000 0.533 335 T N -1.219 113.364 114.554 0.048 0.000 3.163 335 T HA 0.401 4.755 4.350 0.007 0.000 0.252 335 T C 0.910 175.456 174.700 -0.258 0.000 1.056 335 T CA 0.900 62.982 62.100 -0.029 0.000 0.947 335 T CB 0.148 69.038 68.868 0.036 0.000 1.016 335 T HN 0.392 nan 8.240 nan 0.000 0.554 336 T N 5.947 120.281 114.554 -0.368 0.000 2.822 336 T HA 0.142 4.497 4.350 0.007 0.000 0.288 336 T C -2.078 171.954 174.700 -1.114 0.000 0.991 336 T CA -0.558 60.903 62.100 -1.064 0.000 1.176 336 T CB 0.637 68.774 68.868 -1.219 0.000 0.951 336 T HN 0.266 nan 8.240 nan 0.000 0.526 337 P HA 0.113 nan 4.420 nan 0.000 0.220 337 P C 0.280 177.399 177.300 -0.302 0.000 1.806 337 P CA -0.375 62.396 63.100 -0.548 0.000 0.976 337 P CB -0.317 31.140 31.700 -0.404 0.000 1.952 338 W N 2.223 123.449 121.300 -0.124 0.000 2.305 338 W HA -0.296 4.368 4.660 0.007 0.000 0.308 338 W C 2.155 178.731 176.519 0.095 0.000 1.226 338 W CA 1.620 58.951 57.345 -0.024 0.000 1.253 338 W CB -1.521 27.909 29.460 -0.050 0.000 1.146 338 W HN 0.297 nan 8.180 nan 0.000 0.507 339 N N 1.616 120.475 118.700 0.265 0.000 2.364 339 N HA -0.203 4.541 4.740 0.007 0.000 0.183 339 N C 1.426 177.005 175.510 0.114 0.000 1.022 339 N CA 2.019 55.168 53.050 0.166 0.000 0.883 339 N CB -1.025 37.502 38.487 0.066 0.000 0.965 339 N HN 0.443 nan 8.380 nan 0.000 0.438 340 I N -4.196 116.419 120.570 0.074 0.000 3.059 340 I HA 0.231 4.405 4.170 0.007 0.000 0.270 340 I C -0.391 175.696 176.117 -0.050 0.000 1.238 340 I CA -0.137 61.147 61.300 -0.027 0.000 1.478 340 I CB -0.229 37.697 38.000 -0.123 0.000 1.097 340 I HN -0.160 nan 8.210 nan 0.000 0.455 341 F N 3.970 124.013 119.950 0.155 0.000 2.384 341 F HA 0.507 5.039 4.527 0.007 0.000 0.338 341 F C -1.944 174.010 175.800 0.257 0.000 1.103 341 F CA -2.546 55.603 58.000 0.249 0.000 1.157 341 F CB 0.517 39.670 39.000 0.254 0.000 1.167 341 F HN -0.108 nan 8.300 nan 0.000 0.529 342 P HA 0.218 nan 4.420 nan 0.000 0.279 342 P C -0.853 176.690 177.300 0.405 0.000 1.252 342 P CA -0.297 63.007 63.100 0.339 0.000 0.811 342 P CB 1.663 33.511 31.700 0.246 0.000 1.035 343 V N -0.134 119.943 119.914 0.271 0.000 2.904 343 V HA 0.510 4.634 4.120 0.007 0.000 0.305 343 V C 0.105 176.325 176.094 0.210 0.000 1.067 343 V CA -0.607 61.847 62.300 0.257 0.000 1.044 343 V CB 0.471 32.389 31.823 0.160 0.000 1.050 343 V HN 0.312 nan 8.190 nan 0.000 0.475 344 I N 2.523 123.211 120.570 0.196 0.000 2.436 344 I HA 0.476 4.651 4.170 0.007 0.000 0.289 344 I C -0.123 176.016 176.117 0.037 0.000 1.010 344 I CA -0.154 61.200 61.300 0.090 0.000 1.098 344 I CB 2.051 40.082 38.000 0.052 0.000 1.266 344 I HN 0.707 nan 8.210 nan 0.000 0.434 345 S N 6.991 122.680 115.700 -0.020 0.000 2.454 345 S HA 0.641 5.115 4.470 0.007 0.000 0.306 345 S C -0.485 174.034 174.600 -0.136 0.000 1.100 345 S CA -0.624 57.515 58.200 -0.102 0.000 1.087 345 S CB 1.411 64.538 63.200 -0.123 0.000 1.019 345 S HN 0.353 nan 8.310 nan 0.000 0.480 346 L N 3.665 124.740 121.223 -0.248 0.000 2.298 346 L HA 0.484 4.828 4.340 0.007 0.000 0.284 346 L C -1.331 175.308 176.870 -0.384 0.000 1.013 346 L CA -0.768 53.910 54.840 -0.271 0.000 0.824 346 L CB 0.736 42.610 42.059 -0.307 0.000 1.221 346 L HN 0.614 nan 8.230 nan 0.000 0.418 347 Y N 3.923 123.976 120.300 -0.411 0.000 2.313 347 Y HA 0.504 5.058 4.550 0.007 0.000 0.332 347 Y C 0.123 175.741 175.900 -0.471 0.000 1.071 347 Y CA -0.256 57.573 58.100 -0.452 0.000 1.169 347 Y CB 1.163 39.410 38.460 -0.356 0.000 1.192 347 Y HN 0.372 nan 8.280 nan 0.000 0.487 348 L N 3.955 124.820 121.223 -0.597 0.000 2.342 348 L HA 0.489 4.833 4.340 0.007 0.000 0.271 348 L C -0.011 176.647 176.870 -0.353 0.000 1.008 348 L CA -1.126 53.392 54.840 -0.538 0.000 0.818 348 L CB 1.815 43.385 42.059 -0.814 0.000 1.296 348 L HN 0.602 nan 8.230 nan 0.000 0.427 349 M N 1.415 120.957 119.600 -0.096 0.000 2.260 349 M HA 0.186 4.670 4.480 0.007 0.000 0.348 349 M C 0.451 176.862 176.300 0.185 0.000 1.342 349 M CA 0.361 55.693 55.300 0.053 0.000 1.040 349 M CB 0.599 33.249 32.600 0.084 0.000 1.810 349 M HN 0.722 nan 8.290 nan 0.000 0.453 350 G N 3.280 112.240 108.800 0.266 0.000 2.535 350 G HA2 0.221 4.185 3.960 0.007 0.000 0.303 350 G HA3 0.221 4.185 3.960 0.007 0.000 0.303 350 G C 0.070 175.141 174.900 0.286 0.000 1.237 350 G CA -0.432 44.918 45.100 0.416 0.000 0.986 350 G HN 0.893 nan 8.290 nan 0.000 0.494 351 E N -1.499 118.861 120.200 0.266 0.000 2.299 351 E HA 0.031 4.385 4.350 0.007 0.000 0.193 351 E C 0.429 177.103 176.600 0.123 0.000 0.998 351 E CA 0.175 56.674 56.400 0.165 0.000 0.851 351 E CB 0.423 30.194 29.700 0.118 0.000 0.795 351 E HN 0.082 nan 8.360 nan 0.000 0.492 352 V N 1.902 121.902 119.914 0.143 0.000 2.539 352 V HA 0.077 4.201 4.120 0.007 0.000 0.292 352 V C 0.417 176.576 176.094 0.109 0.000 1.045 352 V CA -0.503 61.863 62.300 0.109 0.000 0.945 352 V CB 1.703 33.592 31.823 0.109 0.000 0.993 352 V HN 0.053 nan 8.190 nan 0.000 0.464 353 T N 4.901 119.504 114.554 0.081 0.000 2.933 353 T HA 0.000 4.354 4.350 0.007 0.000 0.306 353 T C 0.921 175.670 174.700 0.081 0.000 1.045 353 T CA 0.387 62.531 62.100 0.073 0.000 1.143 353 T CB -0.266 68.634 68.868 0.054 0.000 1.003 353 T HN 0.843 nan 8.240 nan 0.000 0.540 354 N N 0.987 119.735 118.700 0.079 0.000 2.714 354 N HA -0.178 4.566 4.740 0.007 0.000 0.250 354 N C -0.150 175.424 175.510 0.106 0.000 1.117 354 N CA 0.993 54.091 53.050 0.080 0.000 0.719 354 N CB -0.787 37.738 38.487 0.063 0.000 1.081 354 N HN 0.858 nan 8.380 nan 0.000 0.557 355 Q N 0.323 120.203 119.800 0.135 0.000 2.356 355 Q HA 0.586 4.930 4.340 0.007 0.000 0.270 355 Q C -0.638 175.495 176.000 0.222 0.000 1.058 355 Q CA -0.557 55.352 55.803 0.178 0.000 0.802 355 Q CB 1.595 30.448 28.738 0.191 0.000 1.303 355 Q HN 0.274 nan 8.270 nan 0.000 0.444 356 S N 2.517 118.370 115.700 0.255 0.000 2.704 356 S HA 0.896 5.370 4.470 0.007 0.000 0.296 356 S C -0.836 173.962 174.600 0.329 0.000 1.138 356 S CA -0.686 57.667 58.200 0.254 0.000 0.875 356 S CB 1.196 64.510 63.200 0.190 0.000 1.151 356 S HN 0.647 nan 8.310 nan 0.000 0.500 357 F N -1.386 118.599 119.950 0.057 0.000 2.664 357 F HA 0.872 5.403 4.527 0.007 0.000 0.317 357 F C -0.787 174.832 175.800 -0.303 0.000 1.108 357 F CA -1.284 56.603 58.000 -0.188 0.000 0.957 357 F CB 1.340 39.990 39.000 -0.584 0.000 1.365 357 F HN 0.965 nan 8.300 nan 0.000 0.475 358 R N 1.966 122.242 120.500 -0.374 0.000 2.795 358 R HA 0.849 5.193 4.340 0.007 0.000 0.275 358 R C -1.573 174.468 176.300 -0.432 0.000 0.981 358 R CA -0.962 54.687 56.100 -0.752 0.000 0.917 358 R CB 2.565 32.053 30.300 -1.354 0.000 1.202 358 R HN 1.010 nan 8.270 nan 0.000 0.469 359 I N -0.800 119.464 120.570 -0.510 0.000 2.433 359 I HA 0.526 4.700 4.170 0.007 0.000 0.292 359 I C -1.115 174.888 176.117 -0.190 0.000 1.001 359 I CA -0.704 60.349 61.300 -0.412 0.000 1.119 359 I CB 2.568 40.007 38.000 -0.935 0.000 1.289 359 I HN 0.513 nan 8.210 nan 0.000 0.438 360 T N 7.570 122.162 114.554 0.063 0.000 2.792 360 T HA 0.616 4.970 4.350 0.007 0.000 0.280 360 T C -0.142 174.690 174.700 0.219 0.000 0.990 360 T CA -0.440 61.714 62.100 0.089 0.000 0.960 360 T CB 1.433 70.319 68.868 0.031 0.000 0.939 360 T HN 0.661 nan 8.240 nan 0.000 0.439 361 I N 1.087 121.776 120.570 0.199 0.000 2.648 361 I HA 0.721 4.895 4.170 0.007 0.000 0.304 361 I C -0.945 175.273 176.117 0.168 0.000 1.009 361 I CA -1.290 60.115 61.300 0.174 0.000 1.114 361 I CB 1.276 39.419 38.000 0.238 0.000 1.293 361 I HN 0.429 nan 8.210 nan 0.000 0.449 362 L N 3.665 124.933 121.223 0.076 0.000 2.365 362 L HA 0.533 4.877 4.340 0.007 0.000 0.267 362 L C -1.536 175.211 176.870 -0.204 0.000 1.033 362 L CA -1.774 53.076 54.840 0.016 0.000 0.802 362 L CB 1.243 43.271 42.059 -0.051 0.000 1.267 362 L HN 0.449 nan 8.230 nan 0.000 0.457 363 P HA -0.121 nan 4.420 nan 0.000 0.226 363 P C 0.850 177.841 177.300 -0.514 0.000 1.153 363 P CA 0.961 63.463 63.100 -0.997 0.000 0.777 363 P CB 0.315 31.768 31.700 -0.411 0.000 0.794 364 Q N -0.529 118.986 119.800 -0.474 0.000 2.364 364 Q HA -0.142 4.202 4.340 0.007 0.000 0.207 364 Q C 2.106 177.963 176.000 -0.239 0.000 0.970 364 Q CA 1.373 56.832 55.803 -0.574 0.000 0.888 364 Q CB -0.347 27.943 28.738 -0.748 0.000 0.951 364 Q HN 0.292 nan 8.270 nan 0.000 0.469 365 Q N -1.763 117.927 119.800 -0.184 0.000 2.287 365 Q HA -0.017 4.327 4.340 0.007 0.000 0.201 365 Q C 1.213 177.232 176.000 0.032 0.000 0.946 365 Q CA 0.889 56.666 55.803 -0.042 0.000 0.868 365 Q CB 0.001 28.747 28.738 0.013 0.000 0.967 365 Q HN 0.653 nan 8.270 nan 0.000 0.516 366 Y N -1.123 119.201 120.300 0.040 0.000 2.529 366 Y HA 0.368 4.922 4.550 0.007 0.000 0.290 366 Y C -0.206 175.707 175.900 0.022 0.000 1.177 366 Y CA -0.177 57.929 58.100 0.010 0.000 1.305 366 Y CB -0.122 38.338 38.460 0.001 0.000 1.047 366 Y HN -0.154 nan 8.280 nan 0.000 0.522 367 L N 3.008 124.231 121.223 -0.001 0.000 2.276 367 L HA 0.440 4.784 4.340 0.007 0.000 0.286 367 L C -0.062 176.954 176.870 0.244 0.000 1.024 367 L CA -0.690 54.213 54.840 0.104 0.000 0.826 367 L CB 1.468 43.436 42.059 -0.153 0.000 1.211 367 L HN 0.099 nan 8.230 nan 0.000 0.422 368 R N 5.231 125.895 120.500 0.273 0.000 2.221 368 R HA 0.355 4.699 4.340 0.007 0.000 0.327 368 R C -2.440 174.042 176.300 0.303 0.000 1.033 368 R CA -1.501 54.748 56.100 0.247 0.000 0.887 368 R CB 1.087 31.472 30.300 0.142 0.000 1.057 368 R HN 0.228 nan 8.270 nan 0.000 0.455 369 P HA -0.039 nan 4.420 nan 0.000 0.267 369 P C -1.154 176.143 177.300 -0.006 0.000 1.205 369 P CA -0.113 63.017 63.100 0.051 0.000 0.765 369 P CB 0.944 32.690 31.700 0.076 0.000 0.828 370 V N -0.052 119.815 119.914 -0.079 0.000 3.049 370 V HA 0.629 4.753 4.120 0.007 0.000 0.309 370 V C -0.458 175.600 176.094 -0.060 0.000 1.148 370 V CA -1.412 60.866 62.300 -0.037 0.000 0.990 370 V CB 2.128 33.951 31.823 -0.001 0.000 1.039 370 V HN 0.248 nan 8.190 nan 0.000 0.430 371 E N 1.887 122.068 120.200 -0.031 0.000 2.338 371 E HA 0.283 4.637 4.350 0.007 0.000 0.272 371 E C -0.363 176.219 176.600 -0.030 0.000 1.029 371 E CA 0.108 56.491 56.400 -0.028 0.000 0.872 371 E CB 1.094 30.785 29.700 -0.014 0.000 1.015 371 E HN 0.935 nan 8.360 nan 0.000 0.417 372 D N 2.498 122.879 120.400 -0.033 0.000 2.414 372 D HA -0.048 4.596 4.640 0.007 0.000 0.242 372 D C 0.771 177.059 176.300 -0.021 0.000 1.129 372 D CA -0.051 53.931 54.000 -0.030 0.000 0.885 372 D CB 1.045 41.826 40.800 -0.031 0.000 1.198 372 D HN 0.276 nan 8.370 nan 0.000 0.437 373 V N 2.888 122.792 119.914 -0.018 0.000 2.688 373 V HA -0.166 3.958 4.120 0.007 0.000 0.256 373 V C 1.776 177.862 176.094 -0.013 0.000 1.084 373 V CA 2.104 64.396 62.300 -0.013 0.000 1.103 373 V CB -0.887 30.930 31.823 -0.010 0.000 0.688 373 V HN 0.688 nan 8.190 nan 0.000 0.480 374 A N -0.526 122.285 122.820 -0.015 0.000 2.465 374 A HA 0.293 4.617 4.320 0.007 0.000 0.255 374 A C 1.432 179.008 177.584 -0.013 0.000 1.274 374 A CA 0.746 52.775 52.037 -0.013 0.000 0.920 374 A CB -0.507 18.485 19.000 -0.014 0.000 1.033 374 A HN 0.854 nan 8.150 nan 0.000 0.516 375 T N -1.333 113.213 114.554 -0.014 0.000 3.866 375 T HA -0.284 4.070 4.350 0.007 0.000 0.344 375 T C 0.739 175.432 174.700 -0.011 0.000 0.760 375 T CA 0.942 63.035 62.100 -0.012 0.000 1.852 375 T CB -2.975 65.887 68.868 -0.010 0.000 1.891 375 T HN 1.692 nan 8.240 nan 0.000 0.783 376 S N 0.404 116.097 115.700 -0.012 0.000 2.647 376 S HA 0.168 4.642 4.470 0.007 0.000 0.251 376 S C 1.129 175.725 174.600 -0.007 0.000 1.320 376 S CA -0.006 58.188 58.200 -0.009 0.000 0.968 376 S CB 0.371 63.565 63.200 -0.010 0.000 1.005 376 S HN 0.639 nan 8.310 nan 0.000 0.576 377 Q N -0.040 119.758 119.800 -0.002 0.000 2.319 377 Q HA 0.211 4.555 4.340 0.007 0.000 0.202 377 Q C -0.724 175.284 176.000 0.014 0.000 0.896 377 Q CA -0.202 55.602 55.803 0.002 0.000 0.942 377 Q CB 0.008 28.747 28.738 0.003 0.000 1.083 377 Q HN 0.578 nan 8.270 nan 0.000 0.510 378 D N 1.576 121.984 120.400 0.013 0.000 2.368 378 D HA 0.060 4.704 4.640 0.007 0.000 0.240 378 D C -0.512 175.805 176.300 0.028 0.000 1.169 378 D CA 0.362 54.382 54.000 0.033 0.000 0.906 378 D CB 0.680 41.489 40.800 0.014 0.000 1.187 378 D HN -0.099 nan 8.370 nan 0.000 0.435 379 D N 0.633 121.082 120.400 0.081 0.000 2.329 379 D HA 0.277 4.921 4.640 0.007 0.000 0.232 379 D C -0.490 175.789 176.300 -0.035 0.000 1.088 379 D CA -0.199 53.821 54.000 0.032 0.000 0.835 379 D CB 0.611 41.525 40.800 0.190 0.000 1.078 379 D HN 0.182 nan 8.370 nan 0.000 0.495 380 c N 2.573 120.979 118.600 -0.323 0.000 2.667 380 c HA 0.736 5.310 4.570 0.007 0.000 0.323 380 c C -0.737 172.980 174.090 -0.621 0.000 1.214 380 c CA -0.781 55.380 56.329 -0.280 0.000 1.721 380 c CB 0.468 42.903 42.510 -0.125 0.000 2.275 380 c HN 0.564 nan 8.230 nan 0.000 0.491 381 Y N -0.614 119.761 120.300 0.126 0.000 2.638 381 Y HA 0.577 5.132 4.550 0.007 0.000 0.335 381 Y C -0.208 175.806 175.900 0.191 0.000 1.155 381 Y CA -1.066 57.133 58.100 0.164 0.000 1.046 381 Y CB 1.147 39.732 38.460 0.208 0.000 1.303 381 Y HN 0.440 nan 8.280 nan 0.000 0.460 382 K N 0.778 121.387 120.400 0.349 0.000 2.259 382 K HA 0.433 4.757 4.320 0.007 0.000 0.249 382 K C -1.609 175.126 176.600 0.225 0.000 0.942 382 K CA -0.977 55.464 56.287 0.257 0.000 0.816 382 K CB 2.129 34.714 32.500 0.141 0.000 1.155 382 K HN 0.533 nan 8.250 nan 0.000 0.428 383 F N 1.971 121.782 119.950 -0.232 0.000 2.471 383 F HA 0.177 4.708 4.527 0.007 0.000 0.365 383 F C 0.416 176.173 175.800 -0.072 0.000 1.095 383 F CA -0.598 57.201 58.000 -0.336 0.000 1.174 383 F CB 0.476 38.885 39.000 -0.984 0.000 1.105 383 F HN 0.607 nan 8.300 nan 0.000 0.535 384 A N 8.069 130.748 122.820 -0.235 0.000 2.734 384 A HA 0.416 4.740 4.320 0.007 0.000 0.279 384 A C 0.014 177.401 177.584 -0.328 0.000 1.386 384 A CA -0.186 51.736 52.037 -0.192 0.000 0.987 384 A CB -1.189 17.800 19.000 -0.018 0.000 1.041 384 A HN 0.630 nan 8.150 nan 0.000 0.569 385 I N 0.858 121.011 120.570 -0.695 0.000 2.466 385 I HA 0.407 4.581 4.170 0.007 0.000 0.289 385 I C -0.155 175.880 176.117 -0.136 0.000 1.026 385 I CA -0.364 60.663 61.300 -0.455 0.000 1.078 385 I CB 2.415 40.031 38.000 -0.640 0.000 1.249 385 I HN 0.300 nan 8.210 nan 0.000 0.429 386 S N 4.067 119.727 115.700 -0.065 0.000 2.651 386 S HA 0.556 5.030 4.470 0.007 0.000 0.279 386 S C -0.985 173.273 174.600 -0.570 0.000 1.148 386 S CA -1.022 56.996 58.200 -0.303 0.000 0.837 386 S CB 1.839 64.912 63.200 -0.212 0.000 1.138 386 S HN 0.640 nan 8.310 nan 0.000 0.478 387 Q N 0.300 119.498 119.800 -1.003 0.000 2.260 387 Q HA 0.737 5.081 4.340 0.007 0.000 0.242 387 Q C -0.388 175.446 176.000 -0.276 0.000 0.932 387 Q CA -0.597 54.825 55.803 -0.635 0.000 0.891 387 Q CB 1.273 29.619 28.738 -0.653 0.000 1.222 387 Q HN 0.625 nan 8.270 nan 0.000 0.453 388 S N 0.196 115.806 115.700 -0.151 0.000 2.599 388 S HA 0.463 4.937 4.470 0.007 0.000 0.294 388 S C -0.227 174.320 174.600 -0.088 0.000 1.094 388 S CA -0.194 57.941 58.200 -0.108 0.000 0.931 388 S CB 1.696 64.840 63.200 -0.094 0.000 1.093 388 S HN 0.781 nan 8.310 nan 0.000 0.488 389 S N 0.416 116.060 115.700 -0.094 0.000 2.701 389 S HA 0.158 4.633 4.470 0.007 0.000 0.242 389 S C 0.588 175.096 174.600 -0.153 0.000 1.025 389 S CA 0.357 58.498 58.200 -0.098 0.000 1.016 389 S CB -0.083 63.081 63.200 -0.060 0.000 0.977 389 S HN 0.901 nan 8.310 nan 0.000 0.546 390 T N -1.575 112.884 114.554 -0.158 0.000 3.339 390 T HA 0.631 4.985 4.350 0.007 0.000 0.292 390 T C 0.817 175.386 174.700 -0.218 0.000 1.012 390 T CA 0.055 62.045 62.100 -0.184 0.000 0.937 390 T CB 0.033 68.818 68.868 -0.140 0.000 1.164 390 T HN 1.314 nan 8.240 nan 0.000 0.509 391 G N 1.060 109.725 108.800 -0.225 0.000 2.655 391 G HA2 -0.034 3.930 3.960 0.007 0.000 0.680 391 G HA3 -0.034 3.930 3.960 0.007 0.000 0.680 391 G C -0.458 174.377 174.900 -0.109 0.000 1.302 391 G CA -0.664 44.329 45.100 -0.179 0.000 0.872 391 G HN 0.488 nan 8.290 nan 0.000 0.540 392 T N 0.007 114.524 114.554 -0.062 0.000 2.884 392 T HA 0.489 4.843 4.350 0.007 0.000 0.298 392 T C 0.336 175.001 174.700 -0.060 0.000 0.998 392 T CA 0.186 62.266 62.100 -0.033 0.000 1.124 392 T CB 1.313 70.183 68.868 0.004 0.000 0.931 392 T HN 1.147 nan 8.240 nan 0.000 0.531 393 V N 5.070 124.957 119.914 -0.044 0.000 2.409 393 V HA 0.304 4.428 4.120 0.007 0.000 0.290 393 V C -0.053 176.043 176.094 0.003 0.000 1.017 393 V CA -0.662 61.615 62.300 -0.038 0.000 0.841 393 V CB 1.357 33.150 31.823 -0.050 0.000 1.003 393 V HN 0.901 nan 8.190 nan 0.000 0.426 394 M N 4.596 124.215 119.600 0.033 0.000 2.725 394 M HA 0.364 4.848 4.480 0.007 0.000 0.322 394 M C 1.029 177.386 176.300 0.095 0.000 1.393 394 M CA 0.148 55.487 55.300 0.065 0.000 1.452 394 M CB 0.470 33.121 32.600 0.086 0.000 1.242 394 M HN 0.781 nan 8.290 nan 0.000 0.487 395 G N 0.961 109.808 108.800 0.077 0.000 2.553 395 G HA2 0.437 4.402 3.960 0.007 0.000 0.278 395 G HA3 0.437 4.402 3.960 0.007 0.000 0.278 395 G C 0.910 175.880 174.900 0.117 0.000 1.349 395 G CA -0.004 45.148 45.100 0.087 0.000 1.037 395 G HN 0.725 nan 8.290 nan 0.000 0.508 396 A N -1.086 121.807 122.820 0.123 0.000 1.917 396 A HA -0.081 4.243 4.320 0.007 0.000 0.219 396 A C 2.597 180.270 177.584 0.148 0.000 1.182 396 A CA 3.135 55.266 52.037 0.156 0.000 0.633 396 A CB -1.016 18.117 19.000 0.222 0.000 0.819 396 A HN 1.356 nan 8.150 nan 0.000 0.448 397 V N -2.281 117.710 119.914 0.128 0.000 2.594 397 V HA -0.170 3.954 4.120 0.007 0.000 0.253 397 V C 2.054 178.224 176.094 0.127 0.000 1.069 397 V CA 1.659 64.029 62.300 0.117 0.000 1.082 397 V CB -0.860 31.023 31.823 0.100 0.000 0.680 397 V HN 0.411 nan 8.190 nan 0.000 0.469 398 I N -0.044 120.618 120.570 0.154 0.000 2.333 398 I HA -0.033 4.141 4.170 0.007 0.000 0.246 398 I C 2.646 178.950 176.117 0.312 0.000 1.106 398 I CA 1.653 63.089 61.300 0.226 0.000 1.411 398 I CB -0.983 37.140 38.000 0.205 0.000 1.082 398 I HN 0.316 nan 8.210 nan 0.000 0.420 399 M N 0.140 119.890 119.600 0.249 0.000 2.279 399 M HA -0.182 4.302 4.480 0.007 0.000 0.264 399 M C 1.855 178.246 176.300 0.152 0.000 1.062 399 M CA 1.372 56.824 55.300 0.253 0.000 1.099 399 M CB -0.501 32.194 32.600 0.157 0.000 1.394 399 M HN 0.214 nan 8.290 nan 0.000 0.426 400 E N 0.089 120.333 120.200 0.074 0.000 2.333 400 E HA -0.118 4.236 4.350 0.007 0.000 0.198 400 E C 1.955 178.510 176.600 -0.075 0.000 1.007 400 E CA 0.842 57.240 56.400 -0.004 0.000 0.845 400 E CB -0.154 29.561 29.700 0.025 0.000 0.766 400 E HN 0.628 nan 8.360 nan 0.000 0.507 401 G N -0.254 108.415 108.800 -0.218 0.000 2.880 401 G HA2 0.080 4.044 3.960 0.007 0.000 0.209 401 G HA3 0.080 4.044 3.960 0.007 0.000 0.209 401 G C 0.130 174.398 174.900 -1.052 0.000 1.157 401 G CA -0.037 44.645 45.100 -0.696 0.000 0.779 401 G HN -0.007 nan 8.290 nan 0.000 0.539 402 F N -2.342 117.647 119.950 0.065 0.000 2.629 402 F HA 0.488 5.019 4.527 0.007 0.000 0.316 402 F C -0.980 174.884 175.800 0.107 0.000 1.081 402 F CA -1.871 56.183 58.000 0.090 0.000 0.954 402 F CB 1.317 40.418 39.000 0.169 0.000 1.337 402 F HN -0.111 nan 8.300 nan 0.000 0.474 403 Y N 2.066 122.443 120.300 0.128 0.000 2.350 403 Y HA 0.662 5.216 4.550 0.007 0.000 0.340 403 Y C -0.994 174.800 175.900 -0.177 0.000 1.006 403 Y CA -1.516 56.570 58.100 -0.022 0.000 1.166 403 Y CB 0.832 39.278 38.460 -0.023 0.000 1.168 403 Y HN 0.316 nan 8.280 nan 0.000 0.502 404 V N 7.329 126.970 119.914 -0.456 0.000 2.384 404 V HA 0.381 4.505 4.120 0.007 0.000 0.287 404 V C -0.664 174.873 176.094 -0.927 0.000 1.020 404 V CA -1.039 60.776 62.300 -0.807 0.000 0.850 404 V CB 1.392 32.797 31.823 -0.697 0.000 0.987 404 V HN 0.553 nan 8.190 nan 0.000 0.436 405 V N 5.510 124.802 119.914 -1.036 0.000 2.350 405 V HA 0.417 4.541 4.120 0.007 0.000 0.276 405 V C -0.448 175.135 176.094 -0.852 0.000 1.028 405 V CA -0.278 61.535 62.300 -0.810 0.000 0.860 405 V CB 1.034 32.493 31.823 -0.607 0.000 0.990 405 V HN 0.715 nan 8.190 nan 0.000 0.453 406 F N 2.955 122.375 119.950 -0.884 0.000 2.384 406 F HA 0.288 4.820 4.527 0.008 0.000 0.359 406 F C 0.796 176.211 175.800 -0.641 0.000 1.143 406 F CA -0.422 56.988 58.000 -0.982 0.000 1.216 406 F CB 0.534 38.385 39.000 -1.914 0.000 1.512 406 F HN 0.425 nan 8.300 nan 0.000 0.573 407 D N 3.146 123.409 120.400 -0.227 0.000 2.558 407 D HA 0.107 4.752 4.640 0.007 0.000 0.221 407 D C 1.397 177.708 176.300 0.018 0.000 1.143 407 D CA 0.076 54.022 54.000 -0.091 0.000 1.010 407 D CB 0.265 41.024 40.800 -0.068 0.000 1.068 407 D HN 0.448 nan 8.370 nan 0.000 0.511 408 R N 1.546 122.091 120.500 0.076 0.000 2.096 408 R HA -0.106 4.238 4.340 0.007 0.000 0.235 408 R C 2.134 178.541 176.300 0.178 0.000 1.127 408 R CA 1.409 57.649 56.100 0.233 0.000 0.968 408 R CB -0.046 30.430 30.300 0.294 0.000 0.861 408 R HN 0.358 nan 8.270 nan 0.000 0.440 409 A N 1.269 124.161 122.820 0.120 0.000 1.908 409 A HA -0.175 4.150 4.320 0.007 0.000 0.218 409 A C 1.748 179.361 177.584 0.048 0.000 1.181 409 A CA 1.410 53.499 52.037 0.086 0.000 0.627 409 A CB -0.236 18.803 19.000 0.065 0.000 0.818 409 A HN 0.241 nan 8.150 nan 0.000 0.445 410 R N -1.580 118.929 120.500 0.015 0.000 2.507 410 R HA 0.223 4.567 4.340 0.007 0.000 0.298 410 R C 0.004 176.307 176.300 0.005 0.000 0.999 410 R CA 0.171 56.259 56.100 -0.020 0.000 1.082 410 R CB 0.070 30.310 30.300 -0.099 0.000 1.246 410 R HN 0.483 nan 8.270 nan 0.000 0.553 411 K N 2.063 122.500 120.400 0.062 0.000 3.278 411 K HA -0.239 4.085 4.320 0.007 0.000 0.270 411 K C -1.054 175.606 176.600 0.100 0.000 0.955 411 K CA 0.829 57.177 56.287 0.101 0.000 0.723 411 K CB -0.640 31.899 32.500 0.065 0.000 1.382 411 K HN 0.457 nan 8.250 nan 0.000 0.461 412 R N -0.200 120.353 120.500 0.089 0.000 2.710 412 R HA 0.635 4.979 4.340 0.007 0.000 0.270 412 R C -0.888 175.461 176.300 0.082 0.000 1.021 412 R CA -1.163 55.002 56.100 0.109 0.000 0.889 412 R CB 1.152 31.492 30.300 0.067 0.000 1.243 412 R HN 0.072 nan 8.270 nan 0.000 0.464 413 I N 1.090 121.711 120.570 0.084 0.000 2.436 413 I HA 0.456 4.630 4.170 0.007 0.000 0.289 413 I C 0.016 176.013 176.117 -0.200 0.000 1.010 413 I CA -0.914 60.256 61.300 -0.216 0.000 1.098 413 I CB 2.310 40.111 38.000 -0.332 0.000 1.266 413 I HN 0.878 nan 8.210 nan 0.000 0.434 414 G N 5.235 113.686 108.800 -0.582 0.000 2.389 414 G HA2 0.731 4.695 3.960 0.007 0.000 0.328 414 G HA3 0.731 4.695 3.960 0.007 0.000 0.328 414 G C -1.328 173.037 174.900 -0.891 0.000 1.133 414 G CA -0.230 44.282 45.100 -0.980 0.000 0.891 414 G HN 0.331 nan 8.290 nan 0.000 0.485 415 F N 0.359 119.973 119.950 -0.560 0.000 2.540 415 F HA 0.740 5.272 4.527 0.007 0.000 0.317 415 F C 0.373 176.018 175.800 -0.257 0.000 1.104 415 F CA -0.563 57.224 58.000 -0.356 0.000 0.913 415 F CB 2.799 41.627 39.000 -0.286 0.000 1.170 415 F HN 0.722 nan 8.300 nan 0.000 0.450 416 A N 1.500 124.369 122.820 0.082 0.000 2.572 416 A HA 0.722 5.046 4.320 0.007 0.000 0.295 416 A C -1.422 176.374 177.584 0.354 0.000 1.072 416 A CA -0.838 51.286 52.037 0.145 0.000 0.691 416 A CB 1.115 20.036 19.000 -0.132 0.000 1.291 416 A HN 0.466 nan 8.150 nan 0.000 0.404 417 V N 1.783 121.887 119.914 0.317 0.000 2.557 417 V HA 0.193 4.318 4.120 0.007 0.000 0.301 417 V C 1.232 177.424 176.094 0.163 0.000 1.026 417 V CA 0.579 62.977 62.300 0.163 0.000 1.137 417 V CB 1.084 32.936 31.823 0.049 0.000 0.917 417 V HN 0.937 nan 8.190 nan 0.000 0.484 418 S N 4.161 119.891 115.700 0.050 0.000 2.548 418 S HA 0.381 4.855 4.470 0.007 0.000 0.277 418 S C 1.287 175.995 174.600 0.181 0.000 1.315 418 S CA -0.156 58.122 58.200 0.129 0.000 1.050 418 S CB 1.265 64.508 63.200 0.071 0.000 0.918 418 S HN 0.992 nan 8.310 nan 0.000 0.497 419 A N 3.228 126.110 122.820 0.105 0.000 2.172 419 A HA -0.025 4.299 4.320 0.007 0.000 0.216 419 A C 1.811 179.426 177.584 0.053 0.000 1.154 419 A CA 1.214 53.292 52.037 0.068 0.000 0.701 419 A CB -1.059 17.936 19.000 -0.009 0.000 0.789 419 A HN 1.243 nan 8.150 nan 0.000 0.465 420 c N -0.803 117.827 118.600 0.051 0.000 2.881 420 c HA 0.385 4.959 4.570 0.007 0.000 0.290 420 c C 0.777 174.872 174.090 0.008 0.000 1.362 420 c CA -0.396 55.936 56.329 0.005 0.000 1.757 420 c CB -1.933 40.565 42.510 -0.020 0.000 2.265 420 c HN 0.653 nan 8.230 nan 0.000 0.600 421 H N 0.445 119.488 119.070 -0.044 0.000 2.707 421 H HA 0.517 5.077 4.556 0.007 0.000 0.359 421 H C -0.736 174.572 175.328 -0.034 0.000 1.113 421 H CA -0.124 55.877 56.048 -0.078 0.000 1.422 421 H CB 0.886 30.554 29.762 -0.156 0.000 1.443 421 H HN 0.163 nan 8.280 nan 0.000 0.591 422 V N 5.944 125.762 119.914 -0.159 0.000 2.530 422 V HA 0.190 4.314 4.120 0.007 0.000 0.282 422 V C 0.652 176.564 176.094 -0.304 0.000 1.048 422 V CA -0.027 62.099 62.300 -0.289 0.000 0.997 422 V CB 0.422 32.110 31.823 -0.226 0.000 0.987 422 V HN 1.053 nan 8.190 nan 0.000 0.477 423 H N 2.482 121.303 119.070 -0.414 0.000 2.984 423 H HA 0.673 5.233 4.556 0.007 0.000 0.277 423 H C -1.521 173.603 175.328 -0.341 0.000 1.502 423 H CA -0.849 54.984 56.048 -0.359 0.000 1.195 423 H CB 1.766 31.362 29.762 -0.277 0.000 1.866 423 H HN 0.635 nan 8.280 nan 0.000 0.594 424 D N -1.534 118.810 120.400 -0.093 0.000 2.687 424 D HA 0.115 4.759 4.640 0.007 0.000 0.264 424 D C 0.824 177.115 176.300 -0.016 0.000 1.091 424 D CA -0.474 53.447 54.000 -0.132 0.000 1.123 424 D CB 0.947 41.692 40.800 -0.092 0.000 1.407 424 D HN 0.732 nan 8.370 nan 0.000 0.591 425 E N -0.872 119.180 120.200 -0.248 0.000 2.418 425 E HA -0.040 4.314 4.350 0.007 0.000 0.197 425 E C 0.619 176.952 176.600 -0.444 0.000 1.026 425 E CA 0.722 56.886 56.400 -0.393 0.000 0.862 425 E CB -0.437 28.896 29.700 -0.611 0.000 0.799 425 E HN 0.484 nan 8.360 nan 0.000 0.518 426 F N 0.596 120.581 119.950 0.058 0.000 2.622 426 F HA 0.363 4.895 4.527 0.007 0.000 0.288 426 F C 1.144 176.970 175.800 0.043 0.000 1.120 426 F CA -0.368 57.661 58.000 0.049 0.000 1.423 426 F CB 0.555 39.587 39.000 0.053 0.000 1.127 426 F HN -0.237 nan 8.300 nan 0.000 0.588 427 R N -0.705 119.910 120.500 0.192 0.000 2.771 427 R HA 0.575 4.919 4.340 0.007 0.000 0.274 427 R C -0.975 175.365 176.300 0.066 0.000 0.987 427 R CA -0.595 55.578 56.100 0.123 0.000 0.908 427 R CB 2.252 32.633 30.300 0.134 0.000 1.213 427 R HN -0.182 nan 8.270 nan 0.000 0.468 428 T N -0.176 114.400 114.554 0.037 0.000 2.896 428 T HA 0.654 5.009 4.350 0.007 0.000 0.297 428 T C -0.792 173.931 174.700 0.038 0.000 1.108 428 T CA -0.400 61.726 62.100 0.043 0.000 1.004 428 T CB 1.612 70.429 68.868 -0.085 0.000 1.159 428 T HN 0.672 nan 8.240 nan 0.000 0.499 429 A N 1.634 124.426 122.820 -0.046 0.000 2.366 429 A HA 0.818 5.142 4.320 0.007 0.000 0.250 429 A C 0.381 177.881 177.584 -0.139 0.000 1.099 429 A CA 0.167 52.062 52.037 -0.236 0.000 0.794 429 A CB -0.314 18.252 19.000 -0.723 0.000 1.056 429 A HN 1.560 nan 8.150 nan 0.000 0.499 430 A N -0.719 122.121 122.820 0.034 0.000 2.606 430 A HA 0.644 4.968 4.320 0.007 0.000 0.293 430 A C -1.414 176.270 177.584 0.166 0.000 1.082 430 A CA -0.369 51.717 52.037 0.082 0.000 0.685 430 A CB 1.320 20.344 19.000 0.040 0.000 1.284 430 A HN 1.473 nan 8.150 nan 0.000 0.408 431 V N 1.575 121.556 119.914 0.112 0.000 2.488 431 V HA 0.512 4.636 4.120 0.007 0.000 0.293 431 V C -0.666 175.389 176.094 -0.065 0.000 1.027 431 V CA -0.265 62.063 62.300 0.047 0.000 0.862 431 V CB 1.218 33.131 31.823 0.150 0.000 1.008 431 V HN 0.946 nan 8.190 nan 0.000 0.428 432 E N 2.342 122.410 120.200 -0.220 0.000 2.343 432 E HA 0.884 5.239 4.350 0.007 0.000 0.270 432 E C -0.063 176.134 176.600 -0.673 0.000 0.895 432 E CA -0.753 55.457 56.400 -0.317 0.000 0.767 432 E CB 2.991 32.650 29.700 -0.069 0.000 1.248 432 E HN 0.859 nan 8.360 nan 0.000 0.440 433 G N 1.285 109.521 108.800 -0.940 0.000 2.441 433 G HA2 0.470 4.434 3.960 0.007 0.000 0.294 433 G HA3 0.470 4.434 3.960 0.007 0.000 0.294 433 G C -2.980 171.527 174.900 -0.655 0.000 1.393 433 G CA -0.761 43.579 45.100 -1.266 0.000 0.796 433 G HN 0.376 nan 8.290 nan 0.000 0.494 434 P HA 0.800 nan 4.420 nan 0.000 0.285 434 P C -1.592 175.320 177.300 -0.648 0.000 1.285 434 P CA -0.659 62.202 63.100 -0.397 0.000 0.854 434 P CB 1.767 33.521 31.700 0.090 0.000 1.180 435 F N -1.315 118.660 119.950 0.041 0.000 2.551 435 F HA 0.306 4.837 4.527 0.007 0.000 0.316 435 F C 0.119 175.960 175.800 0.068 0.000 1.089 435 F CA -1.157 56.883 58.000 0.066 0.000 0.915 435 F CB 1.995 41.068 39.000 0.122 0.000 1.186 435 F HN -0.094 nan 8.300 nan 0.000 0.456 436 V N 2.170 122.217 119.914 0.220 0.000 2.427 436 V HA 0.356 4.480 4.120 0.007 0.000 0.268 436 V C -0.249 175.916 176.094 0.119 0.000 1.046 436 V CA 0.113 62.496 62.300 0.138 0.000 0.970 436 V CB 0.690 32.570 31.823 0.095 0.000 1.001 436 V HN 0.818 nan 8.190 nan 0.000 0.476 437 T N 6.713 121.327 114.554 0.100 0.000 2.928 437 T HA 0.595 4.949 4.350 0.007 0.000 0.296 437 T C -0.448 174.280 174.700 0.048 0.000 1.000 437 T CA -0.458 61.677 62.100 0.057 0.000 0.989 437 T CB 1.241 70.144 68.868 0.058 0.000 1.005 437 T HN 0.306 nan 8.240 nan 0.000 0.442 438 L N 1.921 123.160 121.223 0.027 0.000 2.352 438 L HA 0.489 4.833 4.340 0.007 0.000 0.269 438 L C 0.190 177.072 176.870 0.020 0.000 1.034 438 L CA -0.941 53.915 54.840 0.026 0.000 0.806 438 L CB 0.598 42.668 42.059 0.018 0.000 1.244 438 L HN 0.691 nan 8.230 nan 0.000 0.447 439 D N 1.523 121.937 120.400 0.022 0.000 2.701 439 D HA -0.224 4.420 4.640 0.007 0.000 0.235 439 D C 1.089 177.404 176.300 0.025 0.000 1.155 439 D CA 0.775 54.786 54.000 0.020 0.000 0.649 439 D CB -0.418 40.388 40.800 0.010 0.000 1.050 439 D HN 0.601 nan 8.370 nan 0.000 0.425 440 M N -0.472 119.149 119.600 0.035 0.000 2.296 440 M HA -0.134 4.350 4.480 0.007 0.000 0.265 440 M C 1.993 178.322 176.300 0.048 0.000 1.064 440 M CA 1.056 56.382 55.300 0.043 0.000 1.109 440 M CB 0.013 32.646 32.600 0.055 0.000 1.396 440 M HN -0.041 nan 8.290 nan 0.000 0.430 441 E N 0.760 120.986 120.200 0.044 0.000 2.160 441 E HA -0.182 4.172 4.350 0.007 0.000 0.195 441 E C 1.269 177.894 176.600 0.041 0.000 0.991 441 E CA 1.101 57.527 56.400 0.044 0.000 0.810 441 E CB -0.444 29.276 29.700 0.033 0.000 0.742 441 E HN 0.541 nan 8.360 nan 0.000 0.466 442 D N -0.161 120.258 120.400 0.031 0.000 2.371 442 D HA -0.072 4.572 4.640 0.007 0.000 0.221 442 D C 1.508 177.832 176.300 0.039 0.000 0.986 442 D CA 0.318 54.334 54.000 0.026 0.000 0.899 442 D CB -0.133 40.674 40.800 0.012 0.000 0.902 442 D HN 0.194 nan 8.370 nan 0.000 0.530 443 c N 0.769 119.399 118.600 0.051 0.000 2.468 443 c HA 0.163 4.737 4.570 0.007 0.000 0.277 443 c C 1.676 175.831 174.090 0.108 0.000 1.400 443 c CA -0.306 56.063 56.329 0.067 0.000 1.770 443 c CB -0.860 41.696 42.510 0.076 0.000 1.905 443 c HN 0.212 nan 8.230 nan 0.000 0.519 444 G N -0.960 107.907 108.800 0.110 0.000 2.432 444 G HA2 0.387 4.351 3.960 0.007 0.000 0.257 444 G HA3 0.387 4.351 3.960 0.007 0.000 0.257 444 G C -0.972 174.041 174.900 0.188 0.000 1.238 444 G CA 0.047 45.237 45.100 0.150 0.000 0.838 444 G HN 0.394 nan 8.290 nan 0.000 0.547 445 Y N 1.926 122.289 120.300 0.105 0.000 2.320 445 Y HA 0.436 4.990 4.550 0.007 0.000 0.324 445 Y C -0.127 175.833 175.900 0.100 0.000 1.190 445 Y CA -1.049 57.121 58.100 0.117 0.000 1.215 445 Y CB 1.287 39.861 38.460 0.189 0.000 1.221 445 Y HN 0.414 nan 8.280 nan 0.000 0.486 446 N N 6.656 124.933 118.700 -0.706 0.000 2.410 446 N HA 0.333 5.077 4.740 0.007 0.000 0.287 446 N C -0.561 174.446 175.510 -0.839 0.000 1.044 446 N CA -0.422 52.305 53.050 -0.538 0.000 0.881 446 N CB 1.948 40.271 38.487 -0.273 0.000 1.405 446 N HN 0.661 nan 8.380 nan 0.000 0.490 447 I N 0.000 120.283 120.570 -0.478 0.000 2.984 447 I HA 0.000 4.174 4.170 0.007 0.000 0.288 447 I CA 0.000 61.172 61.300 -0.214 0.000 1.566 447 I CB 0.000 38.005 38.000 0.009 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494