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 3kmx_1_B DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.983 174.900 0.139 0.000 0.946 58 G CA 0.000 45.212 45.100 0.187 0.000 0.502 59 S N 0.289 115.931 115.700 -0.097 0.000 2.677 59 S HA 0.715 5.185 4.470 -0.000 0.000 0.283 59 S C -1.280 173.180 174.600 -0.235 0.000 1.159 59 S CA -0.860 57.331 58.200 -0.016 0.000 1.001 59 S CB 1.249 64.442 63.200 -0.011 0.000 1.032 59 S HN 0.616 nan 8.310 nan 0.000 0.487 60 F N 2.601 122.572 119.950 0.034 0.000 2.471 60 F HA 0.369 4.895 4.527 -0.000 0.000 0.318 60 F C 1.330 177.152 175.800 0.037 0.000 1.308 60 F CA -1.159 56.867 58.000 0.043 0.000 1.162 60 F CB 0.432 39.467 39.000 0.058 0.000 1.383 60 F HN 0.475 nan 8.300 nan 0.000 0.552 61 V N 0.729 120.716 119.914 0.121 0.000 2.370 61 V HA -0.324 3.796 4.120 -0.000 0.000 0.252 61 V C 2.540 178.694 176.094 0.099 0.000 1.068 61 V CA 2.345 64.696 62.300 0.086 0.000 1.061 61 V CB -0.348 31.500 31.823 0.041 0.000 0.656 61 V HN 0.618 nan 8.190 nan 0.000 0.455 62 E N -0.026 120.246 120.200 0.121 0.000 2.333 62 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 62 E C 1.784 178.480 176.600 0.160 0.000 1.007 62 E CA 1.438 57.921 56.400 0.137 0.000 0.845 62 E CB -0.343 29.437 29.700 0.135 0.000 0.766 62 E HN 0.622 nan 8.360 nan 0.000 0.507 63 M N 0.480 120.178 119.600 0.164 0.000 2.367 63 M HA 0.153 4.633 4.480 -0.000 0.000 0.256 63 M C 0.215 176.566 176.300 0.084 0.000 1.091 63 M CA -0.150 55.233 55.300 0.137 0.000 1.049 63 M CB 1.364 34.050 32.600 0.144 0.000 1.406 63 M HN -0.208 nan 8.290 nan 0.000 0.498 64 V N 2.756 122.717 119.914 0.079 0.000 2.673 64 V HA -0.069 4.051 4.120 -0.000 0.000 0.303 64 V C 0.135 176.225 176.094 -0.007 0.000 1.046 64 V CA 0.576 62.896 62.300 0.034 0.000 1.126 64 V CB 0.319 32.162 31.823 0.033 0.000 0.934 64 V HN 0.538 nan 8.190 nan 0.000 0.487 65 D N 2.871 123.256 120.400 -0.025 0.000 2.870 65 D HA -0.165 4.475 4.640 -0.000 0.000 0.228 65 D C 0.789 177.042 176.300 -0.078 0.000 1.147 65 D CA 1.226 55.196 54.000 -0.050 0.000 0.757 65 D CB -1.080 39.689 40.800 -0.052 0.000 1.091 65 D HN 0.925 nan 8.370 nan 0.000 0.429 66 N N -0.066 118.600 118.700 -0.057 0.000 2.322 66 N HA 0.021 4.761 4.740 -0.000 0.000 0.194 66 N C 0.328 175.805 175.510 -0.055 0.000 1.126 66 N CA 0.093 53.104 53.050 -0.065 0.000 0.845 66 N CB 0.237 38.739 38.487 0.026 0.000 0.976 66 N HN 0.346 nan 8.380 nan 0.000 0.475 67 L N -0.101 121.078 121.223 -0.073 0.000 2.322 67 L HA 0.581 4.921 4.340 -0.000 0.000 0.269 67 L C 0.280 177.048 176.870 -0.171 0.000 1.012 67 L CA -0.909 53.864 54.840 -0.111 0.000 0.815 67 L CB 1.729 43.757 42.059 -0.052 0.000 1.295 67 L HN -0.067 nan 8.230 nan 0.000 0.438 68 R N -0.102 120.151 120.500 -0.412 0.000 2.799 68 R HA 0.809 5.149 4.340 -0.000 0.000 0.270 68 R C -0.574 175.369 176.300 -0.596 0.000 1.010 68 R CA -0.397 55.420 56.100 -0.471 0.000 0.916 68 R CB 2.350 32.334 30.300 -0.526 0.000 1.228 68 R HN 0.867 nan 8.270 nan 0.000 0.469 69 G N 0.915 109.522 108.800 -0.322 0.000 2.318 69 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.367 69 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.367 69 G C -1.780 172.751 174.900 -0.614 0.000 1.260 69 G CA -0.492 44.414 45.100 -0.324 0.000 1.055 69 G HN 0.670 nan 8.290 nan 0.000 0.484 70 K N -2.225 117.677 120.400 -0.829 0.000 2.579 70 K HA 0.703 5.023 4.320 -0.000 0.000 0.284 70 K C 1.262 177.537 176.600 -0.541 0.000 0.990 70 K CA 0.029 55.906 56.287 -0.685 0.000 0.880 70 K CB 1.258 33.614 32.500 -0.240 0.000 1.488 70 K HN 1.308 nan 8.250 nan 0.000 0.425 71 S N 0.054 115.680 115.700 -0.123 0.000 2.374 71 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 71 S C 1.900 176.512 174.600 0.019 0.000 1.037 71 S CA 1.496 59.739 58.200 0.073 0.000 1.024 71 S CB -1.023 62.261 63.200 0.140 0.000 0.861 71 S HN 0.821 nan 8.310 nan 0.000 0.456 72 G N 0.595 109.390 108.800 -0.008 0.000 2.443 72 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.219 72 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.219 72 G C 1.440 176.352 174.900 0.020 0.000 1.131 72 G CA 0.627 45.732 45.100 0.008 0.000 0.775 72 G HN 0.663 nan 8.290 nan 0.000 0.547 73 Q N -0.922 118.887 119.800 0.014 0.000 2.189 73 Q HA 0.395 4.734 4.340 -0.000 0.000 0.223 73 Q C 0.686 176.841 176.000 0.259 0.000 0.828 73 Q CA 0.179 56.046 55.803 0.107 0.000 0.967 73 Q CB 1.656 30.429 28.738 0.057 0.000 1.139 73 Q HN 0.454 nan 8.270 nan 0.000 0.497 74 G N 0.689 109.529 108.800 0.066 0.000 2.650 74 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 74 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 74 G C -1.405 173.439 174.900 -0.092 0.000 1.205 74 G CA -0.992 44.124 45.100 0.026 0.000 0.781 74 G HN 0.114 nan 8.290 nan 0.000 0.648 75 Y N 0.333 120.630 120.300 -0.004 0.000 2.342 75 Y HA 0.683 5.233 4.550 -0.000 0.000 0.334 75 Y C 0.762 176.628 175.900 -0.057 0.000 1.067 75 Y CA -0.079 57.990 58.100 -0.052 0.000 1.128 75 Y CB 1.728 40.135 38.460 -0.088 0.000 1.200 75 Y HN 0.806 nan 8.280 nan 0.000 0.464 76 Y N 0.139 120.476 120.300 0.063 0.000 2.605 76 Y HA 0.838 5.388 4.550 -0.000 0.000 0.343 76 Y C -1.751 174.168 175.900 0.033 0.000 1.036 76 Y CA -1.695 56.400 58.100 -0.008 0.000 1.065 76 Y CB 1.002 39.480 38.460 0.030 0.000 1.288 76 Y HN 0.415 nan 8.280 nan 0.000 0.481 77 V N 1.333 121.358 119.914 0.185 0.000 2.914 77 V HA 0.414 4.533 4.120 -0.000 0.000 0.314 77 V C -0.871 175.332 176.094 0.182 0.000 1.084 77 V CA -0.853 61.516 62.300 0.115 0.000 0.963 77 V CB 1.867 33.699 31.823 0.014 0.000 1.025 77 V HN 0.989 nan 8.190 nan 0.000 0.432 78 E N 4.984 125.291 120.200 0.178 0.000 2.313 78 E HA 0.545 4.895 4.350 -0.000 0.000 0.276 78 E C -0.856 175.780 176.600 0.061 0.000 1.031 78 E CA -0.285 56.207 56.400 0.154 0.000 0.857 78 E CB 0.995 30.808 29.700 0.187 0.000 1.040 78 E HN 0.685 nan 8.360 nan 0.000 0.408 79 M N 1.711 121.331 119.600 0.032 0.000 2.664 79 M HA 0.355 4.835 4.480 -0.000 0.000 0.279 79 M C -0.793 175.508 176.300 0.001 0.000 1.275 79 M CA -0.967 54.321 55.300 -0.020 0.000 0.829 79 M CB 2.486 35.035 32.600 -0.084 0.000 1.727 79 M HN 0.580 nan 8.290 nan 0.000 0.459 80 T N -0.458 114.092 114.554 -0.005 0.000 2.900 80 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 80 T C -0.820 173.888 174.700 0.013 0.000 1.044 80 T CA -0.790 61.313 62.100 0.005 0.000 0.995 80 T CB 1.666 70.537 68.868 0.005 0.000 1.072 80 T HN 0.746 nan 8.240 nan 0.000 0.473 81 V N -1.086 118.822 119.914 -0.010 0.000 2.876 81 V HA 0.997 5.117 4.120 -0.000 0.000 0.312 81 V C 0.511 176.624 176.094 0.032 0.000 1.085 81 V CA 0.074 62.349 62.300 -0.042 0.000 0.945 81 V CB 0.674 32.313 31.823 -0.307 0.000 1.017 81 V HN 2.092 nan 8.190 nan 0.000 0.428 82 G N 2.843 111.701 108.800 0.096 0.000 2.828 82 G HA2 0.101 4.060 3.960 -0.000 0.000 0.463 82 G HA3 0.101 4.060 3.960 -0.000 0.000 0.463 82 G C -0.361 174.606 174.900 0.112 0.000 1.394 82 G CA -0.252 44.949 45.100 0.168 0.000 0.862 82 G HN 1.851 nan 8.290 nan 0.000 0.540 83 S N 2.430 118.197 115.700 0.111 0.000 2.707 83 S HA 0.694 5.164 4.470 -0.000 0.000 0.303 83 S C -2.115 172.523 174.600 0.063 0.000 1.132 83 S CA -0.543 57.702 58.200 0.075 0.000 1.046 83 S CB 2.731 65.973 63.200 0.069 0.000 1.004 83 S HN 0.812 nan 8.310 nan 0.000 0.483 84 P HA 0.287 nan 4.420 nan 0.000 0.272 84 P C -2.925 174.401 177.300 0.043 0.000 1.240 84 P CA -1.635 61.487 63.100 0.037 0.000 0.791 84 P CB -0.776 30.938 31.700 0.024 0.000 0.978 85 P HA 0.101 nan 4.420 nan 0.000 0.263 85 P C -0.508 176.807 177.300 0.026 0.000 1.195 85 P CA 0.667 63.786 63.100 0.032 0.000 0.762 85 P CB 0.114 31.826 31.700 0.020 0.000 0.799 86 Q N 1.700 121.519 119.800 0.032 0.000 2.347 86 Q HA 0.287 4.627 4.340 -0.000 0.000 0.262 86 Q C -0.320 175.682 176.000 0.004 0.000 0.980 86 Q CA -0.438 55.377 55.803 0.020 0.000 0.867 86 Q CB 1.072 29.844 28.738 0.056 0.000 1.242 86 Q HN 0.360 nan 8.270 nan 0.000 0.453 87 T N 3.752 118.304 114.554 -0.003 0.000 2.869 87 T HA 0.476 4.826 4.350 -0.000 0.000 0.295 87 T C -0.161 174.532 174.700 -0.011 0.000 0.987 87 T CA -0.072 62.029 62.100 0.002 0.000 1.109 87 T CB 0.306 69.182 68.868 0.013 0.000 0.932 87 T HN 0.345 nan 8.240 nan 0.000 0.518 88 L N 3.061 124.286 121.223 0.003 0.000 2.466 88 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 88 L C -0.219 176.674 176.870 0.038 0.000 0.973 88 L CA -1.005 53.832 54.840 -0.005 0.000 0.826 88 L CB 2.366 44.419 42.059 -0.009 0.000 1.372 88 L HN 0.563 nan 8.230 nan 0.000 0.409 89 N N 2.304 121.019 118.700 0.025 0.000 2.434 89 N HA 0.545 5.285 4.740 -0.000 0.000 0.272 89 N C -1.193 174.385 175.510 0.113 0.000 1.040 89 N CA -0.573 52.517 53.050 0.067 0.000 0.956 89 N CB 1.367 39.756 38.487 -0.162 0.000 1.108 89 N HN 0.243 nan 8.380 nan 0.000 0.481 90 I N 3.023 123.682 120.570 0.148 0.000 2.436 90 I HA 0.203 4.373 4.170 -0.000 0.000 0.289 90 I C -0.167 175.932 176.117 -0.029 0.000 1.010 90 I CA -0.840 60.509 61.300 0.082 0.000 1.098 90 I CB 1.398 39.442 38.000 0.072 0.000 1.266 90 I HN 0.427 nan 8.210 nan 0.000 0.434 91 L N 7.740 128.774 121.223 -0.315 0.000 2.513 91 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 91 L C -0.188 176.503 176.870 -0.298 0.000 1.187 91 L CA 0.440 54.942 54.840 -0.564 0.000 0.895 91 L CB 0.607 41.901 42.059 -1.275 0.000 1.147 91 L HN 0.339 nan 8.230 nan 0.000 0.483 92 V N 5.341 125.135 119.914 -0.200 0.000 2.389 92 V HA 0.221 4.341 4.120 -0.000 0.000 0.264 92 V C -0.273 175.716 176.094 -0.174 0.000 1.049 92 V CA -0.248 61.943 62.300 -0.182 0.000 0.932 92 V CB 0.786 32.523 31.823 -0.143 0.000 1.011 92 V HN 0.797 nan 8.190 nan 0.000 0.475 93 D N 3.259 123.553 120.400 -0.176 0.000 2.469 93 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 93 D C 1.091 177.337 176.300 -0.089 0.000 1.173 93 D CA -0.222 53.707 54.000 -0.118 0.000 0.882 93 D CB 1.820 42.563 40.800 -0.096 0.000 1.129 93 D HN 0.565 nan 8.370 nan 0.000 0.549 94 T N -0.094 114.416 114.554 -0.074 0.000 3.160 94 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 94 T C 1.533 176.351 174.700 0.196 0.000 1.147 94 T CA 0.316 62.425 62.100 0.014 0.000 1.064 94 T CB 0.176 68.947 68.868 -0.161 0.000 0.949 94 T HN 0.305 nan 8.240 nan 0.000 0.526 95 G N 0.883 109.753 108.800 0.117 0.000 3.189 95 G HA2 0.429 4.389 3.960 -0.000 0.000 0.225 95 G HA3 0.429 4.389 3.960 -0.000 0.000 0.225 95 G C 0.328 175.311 174.900 0.138 0.000 1.159 95 G CA 0.125 45.327 45.100 0.169 0.000 0.763 95 G HN 0.770 nan 8.290 nan 0.000 0.549 96 S N -1.996 113.746 115.700 0.069 0.000 2.705 96 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 96 S C -0.120 174.503 174.600 0.039 0.000 1.174 96 S CA -0.328 57.910 58.200 0.065 0.000 0.823 96 S CB 1.782 65.069 63.200 0.146 0.000 1.162 96 S HN -0.058 nan 8.310 nan 0.000 0.487 97 S N 0.215 115.956 115.700 0.068 0.000 2.937 97 S HA 0.396 4.865 4.470 -0.000 0.000 0.252 97 S C -0.602 174.081 174.600 0.138 0.000 1.022 97 S CA -0.469 57.772 58.200 0.067 0.000 1.079 97 S CB -0.419 62.798 63.200 0.029 0.000 1.035 97 S HN 0.661 nan 8.310 nan 0.000 0.594 98 N N 1.194 120.013 118.700 0.199 0.000 2.405 98 N HA 0.480 5.219 4.740 -0.000 0.000 0.299 98 N C -1.371 174.297 175.510 0.264 0.000 1.075 98 N CA -0.478 52.726 53.050 0.256 0.000 0.884 98 N CB 1.135 39.844 38.487 0.370 0.000 1.194 98 N HN 0.294 nan 8.380 nan 0.000 0.491 99 F N 1.887 121.871 119.950 0.056 0.000 2.334 99 F HA 0.669 5.195 4.527 -0.000 0.000 0.367 99 F C -0.557 175.192 175.800 -0.085 0.000 1.115 99 F CA -0.717 57.264 58.000 -0.033 0.000 1.116 99 F CB 0.304 39.293 39.000 -0.019 0.000 1.230 99 F HN 0.449 nan 8.300 nan 0.000 0.484 100 A N 6.130 128.780 122.820 -0.284 0.000 2.393 100 A HA 0.747 5.067 4.320 -0.000 0.000 0.306 100 A C -1.399 175.897 177.584 -0.480 0.000 1.050 100 A CA -0.562 51.126 52.037 -0.581 0.000 0.724 100 A CB 1.684 20.009 19.000 -1.125 0.000 1.248 100 A HN 0.893 nan 8.150 nan 0.000 0.424 101 V N -0.203 119.465 119.914 -0.410 0.000 2.841 101 V HA 0.911 5.031 4.120 -0.000 0.000 0.310 101 V C 0.375 176.490 176.094 0.035 0.000 1.090 101 V CA -0.249 61.956 62.300 -0.159 0.000 0.930 101 V CB 1.224 32.875 31.823 -0.288 0.000 1.014 101 V HN 1.664 nan 8.190 nan 0.000 0.425 102 G N 1.918 110.838 108.800 0.201 0.000 2.305 102 G HA2 0.502 4.462 3.960 -0.000 0.000 0.243 102 G HA3 0.502 4.462 3.960 -0.000 0.000 0.243 102 G C 0.543 175.530 174.900 0.146 0.000 1.288 102 G CA 0.209 45.421 45.100 0.187 0.000 0.901 102 G HN 2.008 nan 8.290 nan 0.000 0.516 103 A N 1.389 124.254 122.820 0.075 0.000 2.624 103 A HA 0.783 5.103 4.320 -0.000 0.000 0.287 103 A C 0.650 178.120 177.584 -0.191 0.000 1.087 103 A CA 0.749 52.835 52.037 0.081 0.000 0.964 103 A CB 0.148 19.180 19.000 0.053 0.000 1.231 103 A HN 1.934 nan 8.150 nan 0.000 0.551 104 A N -0.040 122.458 122.820 -0.537 0.000 2.604 104 A HA 0.735 5.055 4.320 -0.000 0.000 0.295 104 A C -3.299 173.727 177.584 -0.929 0.000 1.067 104 A CA -1.344 50.220 52.037 -0.789 0.000 0.683 104 A CB 0.482 19.303 19.000 -0.299 0.000 1.281 104 A HN 0.015 nan 8.150 nan 0.000 0.407 105 P HA 0.208 nan 4.420 nan 0.000 0.265 105 P C -0.791 176.414 177.300 -0.157 0.000 1.187 105 P CA 0.764 63.637 63.100 -0.379 0.000 0.766 105 P CB 0.156 31.756 31.700 -0.166 0.000 0.820 106 H N 3.940 122.901 119.070 -0.183 0.000 3.029 106 H HA 0.164 4.720 4.556 -0.000 0.000 0.358 106 H C -2.087 173.166 175.328 -0.125 0.000 1.129 106 H CA -1.807 54.144 56.048 -0.160 0.000 1.230 106 H CB 2.209 31.859 29.762 -0.187 0.000 1.827 106 H HN 0.209 nan 8.280 nan 0.000 0.530 107 P HA -0.122 nan 4.420 nan 0.000 0.218 107 P C 1.096 178.574 177.300 0.298 0.000 1.146 107 P CA 1.256 64.299 63.100 -0.094 0.000 0.813 107 P CB -0.002 31.521 31.700 -0.295 0.000 0.778 108 F N -1.108 119.037 119.950 0.325 0.000 2.765 108 F HA 0.197 4.723 4.527 -0.000 0.000 0.302 108 F C 1.236 176.987 175.800 -0.081 0.000 1.111 108 F CA -0.566 57.492 58.000 0.096 0.000 1.359 108 F CB 0.274 39.310 39.000 0.059 0.000 1.097 108 F HN -0.232 nan 8.300 nan 0.000 0.577 109 L N 1.180 122.456 121.223 0.088 0.000 2.307 109 L HA 0.242 4.582 4.340 -0.000 0.000 0.284 109 L C 0.994 177.892 176.870 0.047 0.000 1.023 109 L CA -0.651 54.137 54.840 -0.088 0.000 0.810 109 L CB 1.171 43.071 42.059 -0.264 0.000 1.231 109 L HN 0.150 nan 8.230 nan 0.000 0.423 110 H N 2.572 121.624 119.070 -0.032 0.000 2.594 110 H HA 0.292 4.848 4.556 -0.000 0.000 0.279 110 H C -0.180 175.140 175.328 -0.013 0.000 1.042 110 H CA -0.511 55.533 56.048 -0.008 0.000 1.177 110 H CB 0.542 30.288 29.762 -0.028 0.000 1.524 110 H HN 0.690 nan 8.280 nan 0.000 0.537 111 R N -0.308 120.031 120.500 -0.268 0.000 2.687 111 R HA 0.418 4.758 4.340 -0.000 0.000 0.265 111 R C -2.105 174.127 176.300 -0.114 0.000 1.048 111 R CA -0.971 54.978 56.100 -0.253 0.000 0.884 111 R CB 1.210 31.314 30.300 -0.328 0.000 1.258 111 R HN 0.098 nan 8.270 nan 0.000 0.469 112 Y N -1.482 118.746 120.300 -0.121 0.000 2.689 112 Y HA 0.480 5.030 4.550 -0.000 0.000 0.333 112 Y C -1.653 174.257 175.900 0.018 0.000 1.208 112 Y CA -1.718 56.338 58.100 -0.074 0.000 1.055 112 Y CB 0.569 38.979 38.460 -0.083 0.000 1.304 112 Y HN 0.594 nan 8.280 nan 0.000 0.455 113 Y N 2.932 123.289 120.300 0.095 0.000 2.605 113 Y HA 0.281 4.831 4.550 -0.000 0.000 0.336 113 Y C -0.447 175.483 175.900 0.049 0.000 1.111 113 Y CA -0.507 57.596 58.100 0.004 0.000 1.422 113 Y CB 0.647 39.088 38.460 -0.032 0.000 1.193 113 Y HN 0.680 nan 8.280 nan 0.000 0.526 114 Q N 7.387 127.116 119.800 -0.117 0.000 2.509 114 Q HA 0.261 4.600 4.340 -0.000 0.000 0.236 114 Q C 1.038 176.762 176.000 -0.461 0.000 1.073 114 Q CA -0.432 55.223 55.803 -0.247 0.000 0.867 114 Q CB 0.926 29.556 28.738 -0.180 0.000 1.181 114 Q HN 0.807 nan 8.270 nan 0.000 0.526 115 R N 1.152 121.163 120.500 -0.816 0.000 2.117 115 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 115 R C 2.056 178.042 176.300 -0.523 0.000 1.143 115 R CA 1.552 57.053 56.100 -0.998 0.000 0.968 115 R CB 0.105 29.584 30.300 -1.368 0.000 0.863 115 R HN 0.578 nan 8.270 nan 0.000 0.444 116 Q N 1.001 120.605 119.800 -0.328 0.000 2.437 116 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 116 Q C 1.407 177.359 176.000 -0.080 0.000 0.972 116 Q CA 1.371 57.085 55.803 -0.148 0.000 0.903 116 Q CB -0.083 28.594 28.738 -0.101 0.000 0.967 116 Q HN 0.435 nan 8.270 nan 0.000 0.486 117 L N 0.574 121.739 121.223 -0.096 0.000 2.607 117 L HA 0.272 4.612 4.340 -0.000 0.000 0.228 117 L C 0.735 177.608 176.870 0.005 0.000 1.123 117 L CA -0.172 54.643 54.840 -0.040 0.000 0.890 117 L CB 0.415 42.444 42.059 -0.051 0.000 1.103 117 L HN -0.010 nan 8.230 nan 0.000 0.468 118 S N -0.397 115.317 115.700 0.023 0.000 2.438 118 S HA 0.184 4.654 4.470 -0.000 0.000 0.316 118 S C 1.209 175.887 174.600 0.130 0.000 1.084 118 S CA -0.472 57.791 58.200 0.105 0.000 1.107 118 S CB 1.279 64.599 63.200 0.200 0.000 0.981 118 S HN 0.308 nan 8.310 nan 0.000 0.466 119 S N 2.980 118.741 115.700 0.102 0.000 2.481 119 S HA -0.081 4.388 4.470 -0.000 0.000 0.231 119 S C 1.360 176.021 174.600 0.103 0.000 0.996 119 S CA 1.079 59.333 58.200 0.090 0.000 0.942 119 S CB -0.680 62.556 63.200 0.061 0.000 0.768 119 S HN 0.846 nan 8.310 nan 0.000 0.520 120 T N -2.137 112.494 114.554 0.128 0.000 3.105 120 T HA 0.236 4.585 4.350 -0.000 0.000 0.253 120 T C 0.148 174.942 174.700 0.156 0.000 1.047 120 T CA -0.656 61.513 62.100 0.115 0.000 0.944 120 T CB -0.697 68.232 68.868 0.101 0.000 1.016 120 T HN 0.421 nan 8.240 nan 0.000 0.544 121 Y N 3.134 123.485 120.300 0.085 0.000 2.511 121 Y HA 0.420 4.970 4.550 -0.000 0.000 0.332 121 Y C 0.075 176.017 175.900 0.070 0.000 1.177 121 Y CA -1.176 56.985 58.100 0.101 0.000 1.422 121 Y CB 0.406 38.908 38.460 0.069 0.000 1.271 121 Y HN 0.051 nan 8.280 nan 0.000 0.550 122 R N 4.848 124.947 120.500 -0.669 0.000 2.476 122 R HA 0.173 4.513 4.340 -0.000 0.000 0.305 122 R C -1.541 174.263 176.300 -0.827 0.000 0.965 122 R CA -1.015 54.717 56.100 -0.614 0.000 0.867 122 R CB 1.190 31.355 30.300 -0.226 0.000 1.176 122 R HN 0.660 nan 8.270 nan 0.000 0.447 123 D N 3.305 123.267 120.400 -0.728 0.000 2.277 123 D HA 0.091 4.731 4.640 -0.000 0.000 0.249 123 D C 0.595 176.823 176.300 -0.119 0.000 1.134 123 D CA -0.179 53.620 54.000 -0.334 0.000 0.863 123 D CB 1.198 41.932 40.800 -0.110 0.000 1.143 123 D HN 0.477 nan 8.370 nan 0.000 0.458 124 L N 3.594 124.801 121.223 -0.026 0.000 2.592 124 L HA 0.207 4.547 4.340 -0.000 0.000 0.227 124 L C 0.886 177.769 176.870 0.023 0.000 1.127 124 L CA -0.142 54.701 54.840 0.004 0.000 0.884 124 L CB -0.150 41.929 42.059 0.033 0.000 1.065 124 L HN 0.479 nan 8.230 nan 0.000 0.457 125 R N 0.737 121.258 120.500 0.035 0.000 3.416 125 R HA -0.206 4.133 4.340 -0.000 0.000 0.263 125 R C 0.011 176.336 176.300 0.042 0.000 1.053 125 R CA 0.716 56.840 56.100 0.039 0.000 0.705 125 R CB -1.662 28.652 30.300 0.023 0.000 1.124 125 R HN 0.293 nan 8.270 nan 0.000 0.444 126 K N -0.118 120.315 120.400 0.056 0.000 2.523 126 K HA 0.521 4.841 4.320 -0.000 0.000 0.257 126 K C -0.240 176.403 176.600 0.071 0.000 0.932 126 K CA -0.178 56.141 56.287 0.054 0.000 0.812 126 K CB 1.999 34.528 32.500 0.048 0.000 1.326 126 K HN 0.130 nan 8.250 nan 0.000 0.433 127 G N 0.898 109.735 108.800 0.061 0.000 2.488 127 G HA2 0.624 4.583 3.960 -0.000 0.000 0.318 127 G HA3 0.624 4.583 3.960 -0.000 0.000 0.318 127 G C -1.404 173.541 174.900 0.076 0.000 1.188 127 G CA -0.591 44.555 45.100 0.076 0.000 0.944 127 G HN 0.422 nan 8.290 nan 0.000 0.495 128 V N 0.188 120.159 119.914 0.095 0.000 2.817 128 V HA 0.611 4.731 4.120 -0.000 0.000 0.303 128 V C -2.168 173.927 176.094 0.001 0.000 1.151 128 V CA -0.946 61.382 62.300 0.047 0.000 0.929 128 V CB 1.659 33.528 31.823 0.076 0.000 1.030 128 V HN 0.802 nan 8.190 nan 0.000 0.427 129 Y N 5.979 126.134 120.300 -0.242 0.000 2.328 129 Y HA 0.763 5.313 4.550 -0.000 0.000 0.336 129 Y C -0.783 174.779 175.900 -0.563 0.000 0.960 129 Y CA -0.903 56.986 58.100 -0.352 0.000 1.134 129 Y CB 2.045 40.372 38.460 -0.221 0.000 1.166 129 Y HN 0.461 nan 8.280 nan 0.000 0.464 130 V N 9.529 128.589 119.914 -1.424 0.000 2.305 130 V HA 0.390 4.510 4.120 -0.000 0.000 0.275 130 V C -2.523 172.614 176.094 -1.596 0.000 1.020 130 V CA -1.515 59.856 62.300 -1.548 0.000 0.811 130 V CB 1.178 31.853 31.823 -1.913 0.000 1.031 130 V HN 0.655 nan 8.190 nan 0.000 0.439 131 P HA 0.528 nan 4.420 nan 0.000 0.301 131 P C -1.671 175.239 177.300 -0.650 0.000 1.338 131 P CA -0.474 62.098 63.100 -0.879 0.000 0.834 131 P CB 1.504 32.827 31.700 -0.629 0.000 0.967 132 Y N -0.078 120.113 120.300 -0.182 0.000 2.562 132 Y HA 0.293 4.843 4.550 -0.000 0.000 0.343 132 Y C 2.142 178.029 175.900 -0.023 0.000 1.025 132 Y CA -0.456 57.603 58.100 -0.070 0.000 1.082 132 Y CB 1.013 39.471 38.460 -0.003 0.000 1.264 132 Y HN 0.188 nan 8.280 nan 0.000 0.478 133 T N 0.102 114.760 114.554 0.174 0.000 2.867 133 T HA -0.137 4.212 4.350 -0.000 0.000 0.268 133 T C 1.368 176.136 174.700 0.113 0.000 1.057 133 T CA 1.460 63.621 62.100 0.103 0.000 1.136 133 T CB -0.050 68.858 68.868 0.067 0.000 0.874 133 T HN 0.612 nan 8.240 nan 0.000 0.466 134 Q N 1.001 120.885 119.800 0.139 0.000 2.204 134 Q HA 0.413 4.753 4.340 -0.000 0.000 0.209 134 Q C 0.385 176.496 176.000 0.185 0.000 0.861 134 Q CA -0.153 55.724 55.803 0.124 0.000 0.971 134 Q CB 0.146 28.927 28.738 0.073 0.000 1.095 134 Q HN 0.408 nan 8.270 nan 0.000 0.486 135 G N 0.587 109.536 108.800 0.249 0.000 2.368 135 G HA2 0.328 4.288 3.960 -0.000 0.000 0.301 135 G HA3 0.328 4.288 3.960 -0.000 0.000 0.301 135 G C -1.844 173.247 174.900 0.318 0.000 1.640 135 G CA -1.016 44.281 45.100 0.329 0.000 0.941 135 G HN 0.075 nan 8.290 nan 0.000 0.695 136 K N 0.614 121.135 120.400 0.201 0.000 2.502 136 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 136 K C -0.931 175.638 176.600 -0.052 0.000 0.938 136 K CA -1.029 55.211 56.287 -0.078 0.000 0.819 136 K CB 2.845 35.282 32.500 -0.105 0.000 1.333 136 K HN 0.771 nan 8.250 nan 0.000 0.434 137 W N 0.976 122.055 121.300 -0.369 0.000 3.127 137 W HA 0.571 5.231 4.660 -0.000 0.000 0.330 137 W C -1.272 175.150 176.519 -0.163 0.000 1.187 137 W CA -0.700 56.449 57.345 -0.327 0.000 1.198 137 W CB 1.227 30.271 29.460 -0.692 0.000 1.408 137 W HN 0.533 nan 8.180 nan 0.000 0.529 138 E N 1.378 121.785 120.200 0.345 0.000 2.171 138 E HA 0.681 5.030 4.350 -0.000 0.000 0.271 138 E C -0.486 176.346 176.600 0.387 0.000 0.916 138 E CA -0.328 56.268 56.400 0.327 0.000 0.774 138 E CB 1.740 31.586 29.700 0.244 0.000 1.128 138 E HN 0.774 nan 8.360 nan 0.000 0.403 139 G N 2.601 111.627 108.800 0.376 0.000 2.725 139 G HA2 0.549 4.509 3.960 -0.000 0.000 0.288 139 G HA3 0.549 4.509 3.960 -0.000 0.000 0.288 139 G C -1.199 173.829 174.900 0.212 0.000 1.399 139 G CA -0.749 44.545 45.100 0.324 0.000 0.859 139 G HN 0.480 nan 8.290 nan 0.000 0.479 140 E N 0.204 120.504 120.200 0.167 0.000 2.191 140 E HA 0.376 4.725 4.350 -0.000 0.000 0.263 140 E C -0.443 176.255 176.600 0.164 0.000 0.881 140 E CA -0.480 56.005 56.400 0.142 0.000 0.757 140 E CB 2.465 32.232 29.700 0.112 0.000 1.147 140 E HN 0.252 nan 8.360 nan 0.000 0.414 141 L N 2.116 123.431 121.223 0.154 0.000 2.417 141 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 141 L C 0.766 177.735 176.870 0.165 0.000 1.158 141 L CA -0.028 54.905 54.840 0.154 0.000 0.819 141 L CB 0.814 42.948 42.059 0.125 0.000 1.112 141 L HN 0.719 nan 8.230 nan 0.000 0.458 142 G N 0.295 109.199 108.800 0.173 0.000 2.428 142 G HA2 0.541 4.501 3.960 -0.000 0.000 0.304 142 G HA3 0.541 4.501 3.960 -0.000 0.000 0.304 142 G C -1.262 173.725 174.900 0.145 0.000 1.303 142 G CA 0.034 45.221 45.100 0.145 0.000 0.825 142 G HN 0.639 nan 8.290 nan 0.000 0.484 143 T N -2.198 112.414 114.554 0.097 0.000 2.883 143 T HA 0.803 5.153 4.350 -0.000 0.000 0.296 143 T C -1.489 173.313 174.700 0.169 0.000 1.117 143 T CA -0.542 61.633 62.100 0.126 0.000 1.006 143 T CB 2.998 71.908 68.868 0.070 0.000 1.191 143 T HN 0.758 nan 8.240 nan 0.000 0.508 144 D N -0.506 119.999 120.400 0.176 0.000 2.725 144 D HA 0.304 4.944 4.640 -0.000 0.000 0.292 144 D C -1.151 175.238 176.300 0.147 0.000 1.288 144 D CA -0.610 53.503 54.000 0.189 0.000 0.784 144 D CB 1.629 42.593 40.800 0.273 0.000 1.308 144 D HN 0.695 nan 8.370 nan 0.000 0.429 145 L N 1.104 122.404 121.223 0.128 0.000 2.331 145 L HA 0.522 4.861 4.340 -0.000 0.000 0.278 145 L C -0.115 176.822 176.870 0.112 0.000 1.106 145 L CA -0.607 54.296 54.840 0.104 0.000 0.824 145 L CB 1.215 43.322 42.059 0.080 0.000 1.142 145 L HN 0.077 nan 8.230 nan 0.000 0.443 146 V N 2.074 122.067 119.914 0.132 0.000 2.735 146 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 146 V C -0.245 175.916 176.094 0.112 0.000 1.061 146 V CA -0.418 61.964 62.300 0.137 0.000 0.913 146 V CB 2.159 34.115 31.823 0.222 0.000 1.005 146 V HN 0.864 nan 8.190 nan 0.000 0.428 147 S N 3.246 118.979 115.700 0.054 0.000 2.618 147 S HA 0.731 5.201 4.470 -0.000 0.000 0.277 147 S C -0.919 173.677 174.600 -0.006 0.000 1.138 147 S CA -0.584 57.639 58.200 0.040 0.000 0.844 147 S CB 2.033 65.246 63.200 0.021 0.000 1.127 147 S HN 0.550 nan 8.310 nan 0.000 0.474 148 I N 2.439 123.010 120.570 0.001 0.000 2.495 148 I HA 0.274 4.444 4.170 -0.000 0.000 0.277 148 I C -2.087 174.009 176.117 -0.035 0.000 1.045 148 I CA -2.188 59.100 61.300 -0.020 0.000 1.135 148 I CB 1.823 39.825 38.000 0.003 0.000 1.241 148 I HN 0.381 nan 8.210 nan 0.000 0.469 149 P HA -0.210 nan 4.420 nan 0.000 0.217 149 P C 0.522 177.624 177.300 -0.329 0.000 1.162 149 P CA 1.628 64.586 63.100 -0.237 0.000 0.901 149 P CB 0.043 31.549 31.700 -0.323 0.000 0.793 150 H N -1.051 118.040 119.070 0.035 0.000 2.540 150 H HA 0.535 5.091 4.556 -0.000 0.000 0.264 150 H C 0.981 176.336 175.328 0.046 0.000 1.427 150 H CA 0.141 56.213 56.048 0.041 0.000 1.103 150 H CB -0.296 29.488 29.762 0.036 0.000 1.572 150 H HN 0.137 nan 8.280 nan 0.000 0.511 151 G N 0.840 109.699 108.800 0.097 0.000 2.947 151 G HA2 0.271 4.231 3.960 -0.000 0.000 0.293 151 G HA3 0.271 4.231 3.960 -0.000 0.000 0.293 151 G C -2.676 172.277 174.900 0.089 0.000 1.243 151 G CA -1.132 44.026 45.100 0.096 0.000 0.802 151 G HN -0.036 nan 8.290 nan 0.000 0.560 152 P HA 0.084 nan 4.420 nan 0.000 0.267 152 P C -0.654 176.677 177.300 0.052 0.000 1.200 152 P CA -0.047 63.100 63.100 0.079 0.000 0.772 152 P CB 0.785 32.521 31.700 0.061 0.000 0.855 153 N N 2.276 121.006 118.700 0.049 0.000 3.178 153 N HA 0.217 4.957 4.740 -0.000 0.000 0.300 153 N C -0.463 175.063 175.510 0.026 0.000 1.242 153 N CA -0.249 52.820 53.050 0.032 0.000 1.192 153 N CB -0.874 37.632 38.487 0.031 0.000 1.463 153 N HN 0.236 nan 8.380 nan 0.000 0.539 154 V N -1.825 118.102 119.914 0.022 0.000 3.159 154 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 154 V C -0.282 175.821 176.094 0.015 0.000 1.190 154 V CA -0.810 61.497 62.300 0.013 0.000 1.037 154 V CB 1.854 33.676 31.823 -0.002 0.000 1.060 154 V HN 0.102 nan 8.190 nan 0.000 0.437 155 T N 1.899 116.459 114.554 0.010 0.000 2.881 155 T HA 0.774 5.124 4.350 -0.000 0.000 0.290 155 T C -0.588 174.116 174.700 0.007 0.000 1.000 155 T CA -0.256 61.857 62.100 0.023 0.000 0.978 155 T CB 1.460 70.344 68.868 0.027 0.000 0.997 155 T HN 1.665 nan 8.240 nan 0.000 0.443 156 V N 1.147 121.072 119.914 0.018 0.000 3.040 156 V HA 0.760 4.879 4.120 -0.000 0.000 0.312 156 V C -0.526 175.588 176.094 0.033 0.000 1.115 156 V CA -1.525 60.765 62.300 -0.016 0.000 0.998 156 V CB 2.078 33.831 31.823 -0.118 0.000 1.042 156 V HN 0.856 nan 8.190 nan 0.000 0.433 157 R N 1.907 122.418 120.500 0.017 0.000 2.229 157 R HA 0.817 5.156 4.340 -0.000 0.000 0.328 157 R C -0.347 175.990 176.300 0.062 0.000 1.009 157 R CA 0.324 56.457 56.100 0.055 0.000 0.864 157 R CB 1.020 31.343 30.300 0.039 0.000 1.085 157 R HN 1.294 nan 8.270 nan 0.000 0.453 158 A N 3.928 126.831 122.820 0.139 0.000 2.485 158 A HA 0.456 4.776 4.320 -0.000 0.000 0.292 158 A C -1.114 176.605 177.584 0.224 0.000 1.147 158 A CA -1.090 51.057 52.037 0.184 0.000 0.750 158 A CB 1.358 20.555 19.000 0.327 0.000 1.331 158 A HN 0.785 nan 8.150 nan 0.000 0.419 159 N N 0.202 119.038 118.700 0.226 0.000 2.530 159 N HA 0.462 5.202 4.740 -0.000 0.000 0.273 159 N C -0.954 174.709 175.510 0.255 0.000 1.173 159 N CA 0.505 53.679 53.050 0.206 0.000 0.967 159 N CB 0.796 39.387 38.487 0.173 0.000 1.109 159 N HN 0.510 nan 8.380 nan 0.000 0.453 160 I N 0.688 121.349 120.570 0.152 0.000 2.534 160 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 160 I C -0.469 175.660 176.117 0.022 0.000 1.077 160 I CA -0.984 60.304 61.300 -0.020 0.000 1.051 160 I CB 1.970 39.895 38.000 -0.125 0.000 1.234 160 I HN 0.378 nan 8.210 nan 0.000 0.425 161 A N 5.073 127.851 122.820 -0.071 0.000 2.260 161 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 161 A C 0.278 177.817 177.584 -0.075 0.000 1.321 161 A CA -0.434 51.605 52.037 0.004 0.000 0.928 161 A CB 0.482 19.508 19.000 0.043 0.000 1.158 161 A HN 0.800 nan 8.150 nan 0.000 0.542 162 A N 4.079 126.940 122.820 0.067 0.000 2.376 162 A HA 0.506 4.826 4.320 -0.000 0.000 0.298 162 A C 0.156 177.772 177.584 0.053 0.000 1.271 162 A CA -0.263 51.826 52.037 0.087 0.000 0.926 162 A CB -0.527 18.536 19.000 0.106 0.000 1.141 162 A HN 0.770 nan 8.150 nan 0.000 0.539 163 I N 3.579 124.151 120.570 0.003 0.000 2.505 163 I HA 0.033 4.203 4.170 -0.000 0.000 0.287 163 I C 1.562 177.739 176.117 0.100 0.000 1.104 163 I CA 0.392 61.726 61.300 0.057 0.000 1.387 163 I CB 0.876 38.880 38.000 0.007 0.000 1.404 163 I HN 0.841 nan 8.210 nan 0.000 0.528 164 T N 1.205 115.827 114.554 0.113 0.000 2.990 164 T HA 0.284 4.634 4.350 -0.000 0.000 0.249 164 T C 0.500 175.256 174.700 0.094 0.000 1.039 164 T CA -0.081 62.059 62.100 0.066 0.000 1.036 164 T CB 0.302 69.197 68.868 0.045 0.000 0.994 164 T HN 0.556 nan 8.240 nan 0.000 0.489 165 E N 0.894 121.185 120.200 0.150 0.000 2.366 165 E HA 0.606 4.956 4.350 -0.000 0.000 0.278 165 E C -1.400 175.328 176.600 0.214 0.000 0.923 165 E CA -0.850 55.645 56.400 0.159 0.000 0.761 165 E CB 2.472 32.240 29.700 0.113 0.000 1.231 165 E HN 0.391 nan 8.360 nan 0.000 0.443 166 S N 1.078 116.914 115.700 0.227 0.000 2.588 166 S HA 0.574 5.044 4.470 -0.000 0.000 0.269 166 S C -1.679 173.052 174.600 0.217 0.000 1.157 166 S CA -0.989 57.346 58.200 0.225 0.000 0.824 166 S CB 2.209 65.537 63.200 0.213 0.000 1.126 166 S HN 0.446 nan 8.310 nan 0.000 0.464 167 D N 0.580 121.103 120.400 0.204 0.000 2.386 167 D HA 0.334 4.974 4.640 -0.000 0.000 0.247 167 D C -0.834 175.589 176.300 0.206 0.000 1.336 167 D CA -0.324 53.785 54.000 0.181 0.000 0.976 167 D CB 0.501 41.388 40.800 0.145 0.000 1.257 167 D HN 0.746 nan 8.370 nan 0.000 0.570 168 K N 2.065 122.595 120.400 0.218 0.000 3.071 168 K HA -0.249 4.071 4.320 -0.000 0.000 0.265 168 K C 0.291 177.046 176.600 0.259 0.000 1.060 168 K CA 0.504 56.927 56.287 0.226 0.000 0.767 168 K CB -1.431 31.177 32.500 0.181 0.000 1.241 168 K HN 0.396 nan 8.250 nan 0.000 0.486 169 F N 0.322 120.307 119.950 0.057 0.000 2.298 169 F HA 0.251 4.777 4.527 -0.000 0.000 0.282 169 F C 0.742 176.511 175.800 -0.052 0.000 1.045 169 F CA 0.128 58.114 58.000 -0.024 0.000 1.280 169 F CB 0.237 39.117 39.000 -0.200 0.000 1.114 169 F HN -0.031 nan 8.300 nan 0.000 0.546 170 F N 1.763 121.679 119.950 -0.057 0.000 2.506 170 F HA 0.259 4.785 4.527 -0.000 0.000 0.351 170 F C 0.145 175.849 175.800 -0.161 0.000 1.136 170 F CA -0.130 57.648 58.000 -0.370 0.000 1.298 170 F CB 0.276 39.053 39.000 -0.372 0.000 1.145 170 F HN -0.269 nan 8.300 nan 0.000 0.593 171 I N 2.167 122.557 120.570 -0.301 0.000 2.378 171 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 171 I C -0.062 175.740 176.117 -0.524 0.000 0.992 171 I CA -0.624 60.500 61.300 -0.294 0.000 1.154 171 I CB 1.454 39.282 38.000 -0.288 0.000 1.315 171 I HN 0.593 nan 8.210 nan 0.000 0.448 172 N N 4.629 122.792 118.700 -0.894 0.000 2.440 172 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 172 N C 1.016 176.210 175.510 -0.526 0.000 1.239 172 N CA 1.022 53.415 53.050 -1.095 0.000 0.909 172 N CB 0.487 38.149 38.487 -1.376 0.000 1.066 172 N HN 0.995 nan 8.380 nan 0.000 0.474 173 G N 1.767 110.334 108.800 -0.389 0.000 2.179 173 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.260 173 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.260 173 G C 0.920 175.685 174.900 -0.226 0.000 0.977 173 G CA 0.602 45.552 45.100 -0.250 0.000 0.641 173 G HN 0.752 nan 8.290 nan 0.000 0.533 174 S N 0.033 115.528 115.700 -0.342 0.000 2.428 174 S HA -0.002 4.468 4.470 -0.000 0.000 0.230 174 S C 1.402 175.838 174.600 -0.273 0.000 1.014 174 S CA 1.400 59.404 58.200 -0.327 0.000 0.957 174 S CB -0.210 62.535 63.200 -0.758 0.000 0.784 174 S HN 1.668 nan 8.310 nan 0.000 0.499 175 N N 0.300 118.794 118.700 -0.342 0.000 2.878 175 N HA -0.117 4.623 4.740 -0.000 0.000 0.247 175 N C -0.449 174.785 175.510 -0.460 0.000 1.021 175 N CA 1.444 54.319 53.050 -0.292 0.000 0.873 175 N CB -1.844 36.532 38.487 -0.185 0.000 1.128 175 N HN 0.881 nan 8.380 nan 0.000 0.571 176 W N -0.574 120.465 121.300 -0.434 0.000 2.689 176 W HA 0.713 5.374 4.660 0.000 0.000 0.340 176 W C 0.059 176.462 176.519 -0.192 0.000 1.060 176 W CA -0.632 56.478 57.345 -0.392 0.000 1.218 176 W CB 0.627 29.903 29.460 -0.307 0.000 1.410 176 W HN -0.110 nan 8.180 nan 0.000 0.528 177 E N 1.567 121.874 120.200 0.177 0.000 2.583 177 E HA 0.347 4.696 4.350 -0.000 0.000 0.213 177 E C 0.591 177.398 176.600 0.345 0.000 0.989 177 E CA 0.007 56.449 56.400 0.070 0.000 0.991 177 E CB 1.287 30.922 29.700 -0.108 0.000 1.040 177 E HN 0.645 nan 8.360 nan 0.000 0.481 178 G N -0.060 109.029 108.800 0.482 0.000 2.663 178 G HA2 0.639 4.599 3.960 -0.000 0.000 0.299 178 G HA3 0.639 4.599 3.960 -0.000 0.000 0.299 178 G C -1.690 173.323 174.900 0.188 0.000 1.372 178 G CA -0.714 44.587 45.100 0.336 0.000 0.781 178 G HN 0.074 nan 8.290 nan 0.000 0.491 179 I N -0.369 120.258 120.570 0.095 0.000 2.582 179 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 179 I C -1.639 174.543 176.117 0.108 0.000 1.066 179 I CA -1.218 60.079 61.300 -0.004 0.000 1.053 179 I CB 2.132 40.182 38.000 0.084 0.000 1.241 179 I HN 0.444 nan 8.210 nan 0.000 0.421 180 L N 7.840 129.060 121.223 -0.006 0.000 2.313 180 L HA 0.624 4.963 4.340 -0.000 0.000 0.273 180 L C -0.013 176.816 176.870 -0.069 0.000 1.028 180 L CA -0.078 54.731 54.840 -0.051 0.000 0.871 180 L CB 0.931 42.828 42.059 -0.270 0.000 1.242 180 L HN 0.630 nan 8.230 nan 0.000 0.434 181 G N 4.984 113.801 108.800 0.030 0.000 2.372 181 G HA2 0.357 4.317 3.960 -0.000 0.000 0.286 181 G HA3 0.357 4.317 3.960 -0.000 0.000 0.286 181 G C 0.450 175.338 174.900 -0.019 0.000 1.153 181 G CA -0.369 44.745 45.100 0.024 0.000 0.985 181 G HN 0.728 nan 8.290 nan 0.000 0.429 182 L N 2.027 123.195 121.223 -0.091 0.000 2.607 182 L HA 0.258 4.598 4.340 -0.000 0.000 0.228 182 L C 1.865 178.714 176.870 -0.034 0.000 1.123 182 L CA -0.155 54.590 54.840 -0.158 0.000 0.890 182 L CB -0.093 41.665 42.059 -0.502 0.000 1.103 182 L HN 0.584 nan 8.230 nan 0.000 0.468 183 A N -0.918 121.866 122.820 -0.059 0.000 2.275 183 A HA 0.415 4.735 4.320 -0.000 0.000 0.282 183 A C -0.619 176.742 177.584 -0.371 0.000 1.275 183 A CA -0.201 51.637 52.037 -0.331 0.000 0.842 183 A CB 0.045 18.913 19.000 -0.219 0.000 1.280 183 A HN 0.096 nan 8.150 nan 0.000 0.508 184 Y N -1.516 118.675 120.300 -0.181 0.000 2.298 184 Y HA 0.400 4.949 4.550 -0.000 0.000 0.329 184 Y C 1.696 177.587 175.900 -0.014 0.000 1.293 184 Y CA 0.274 58.339 58.100 -0.058 0.000 1.388 184 Y CB 0.688 39.121 38.460 -0.044 0.000 1.309 184 Y HN 0.670 nan 8.280 nan 0.000 0.544 185 A N 0.597 123.538 122.820 0.202 0.000 1.986 185 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 185 A C 2.021 179.666 177.584 0.102 0.000 1.171 185 A CA 1.980 54.093 52.037 0.126 0.000 0.640 185 A CB -0.811 18.257 19.000 0.114 0.000 0.811 185 A HN 0.963 nan 8.150 nan 0.000 0.451 186 E N 0.084 120.357 120.200 0.122 0.000 2.171 186 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 186 E C 1.476 178.131 176.600 0.092 0.000 0.997 186 E CA 1.603 58.064 56.400 0.102 0.000 0.810 186 E CB -0.256 29.522 29.700 0.129 0.000 0.738 186 E HN 0.853 nan 8.360 nan 0.000 0.467 187 I N -2.555 118.047 120.570 0.052 0.000 3.941 187 I HA 0.403 4.573 4.170 -0.000 0.000 0.335 187 I C 0.443 176.557 176.117 -0.005 0.000 1.402 187 I CA -0.618 60.669 61.300 -0.022 0.000 1.112 187 I CB 0.486 38.327 38.000 -0.265 0.000 1.043 187 I HN -0.106 nan 8.210 nan 0.000 0.395 188 A N 1.945 124.786 122.820 0.035 0.000 2.407 188 A HA 0.617 4.937 4.320 -0.000 0.000 0.248 188 A C 0.096 177.704 177.584 0.041 0.000 1.082 188 A CA -0.297 51.775 52.037 0.059 0.000 0.785 188 A CB 0.414 19.462 19.000 0.080 0.000 1.020 188 A HN 0.357 nan 8.150 nan 0.000 0.489 189 R N 2.052 122.578 120.500 0.043 0.000 2.664 189 R HA 0.383 4.723 4.340 -0.000 0.000 0.286 189 R C -2.127 174.193 176.300 0.034 0.000 0.967 189 R CA -2.344 53.752 56.100 -0.006 0.000 0.933 189 R CB 0.955 31.188 30.300 -0.112 0.000 1.146 189 R HN 0.557 nan 8.270 nan 0.000 0.468 190 P HA -0.112 nan 4.420 nan 0.000 0.223 190 P C -0.586 176.716 177.300 0.003 0.000 1.151 190 P CA 1.121 64.217 63.100 -0.007 0.000 0.787 190 P CB 0.456 32.160 31.700 0.007 0.000 0.788 191 D N -2.198 118.215 120.400 0.022 0.000 2.692 191 D HA 0.078 4.718 4.640 -0.000 0.000 0.303 191 D C -0.193 176.130 176.300 0.038 0.000 1.278 191 D CA -0.670 53.345 54.000 0.025 0.000 0.852 191 D CB -0.314 40.498 40.800 0.021 0.000 1.375 191 D HN -0.308 nan 8.370 nan 0.000 0.453 192 D N -0.751 119.672 120.400 0.038 0.000 2.392 192 D HA -0.100 4.540 4.640 -0.000 0.000 0.228 192 D C 1.289 177.616 176.300 0.047 0.000 1.003 192 D CA 0.830 54.858 54.000 0.047 0.000 0.917 192 D CB -0.374 40.452 40.800 0.044 0.000 0.890 192 D HN 0.297 nan 8.370 nan 0.000 0.532 193 S N -0.691 115.033 115.700 0.041 0.000 2.496 193 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 193 S C 0.812 175.441 174.600 0.049 0.000 0.996 193 S CA -0.551 57.673 58.200 0.039 0.000 0.927 193 S CB -0.413 62.806 63.200 0.031 0.000 0.774 193 S HN 0.224 nan 8.310 nan 0.000 0.524 194 L N 3.356 124.615 121.223 0.060 0.000 2.334 194 L HA 0.377 4.717 4.340 -0.000 0.000 0.286 194 L C 0.173 177.094 176.870 0.085 0.000 1.108 194 L CA -0.257 54.628 54.840 0.076 0.000 0.875 194 L CB 0.129 42.242 42.059 0.091 0.000 1.246 194 L HN 0.287 nan 8.230 nan 0.000 0.439 195 E N 6.290 126.535 120.200 0.075 0.000 2.493 195 E HA 0.056 4.406 4.350 -0.000 0.000 0.255 195 E C -2.127 174.530 176.600 0.096 0.000 0.999 195 E CA -1.315 55.128 56.400 0.072 0.000 0.934 195 E CB 0.563 30.290 29.700 0.045 0.000 0.940 195 E HN 0.424 nan 8.360 nan 0.000 0.473 196 P HA -0.042 nan 4.420 nan 0.000 0.272 196 P C -0.022 177.355 177.300 0.128 0.000 1.230 196 P CA -0.193 62.988 63.100 0.135 0.000 0.788 196 P CB 0.369 32.135 31.700 0.110 0.000 0.949 197 F N 1.675 121.637 119.950 0.020 0.000 2.065 197 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 197 F C 1.990 177.752 175.800 -0.063 0.000 1.112 197 F CA 1.562 59.523 58.000 -0.064 0.000 1.212 197 F CB -0.804 38.060 39.000 -0.227 0.000 0.975 197 F HN 0.207 nan 8.300 nan 0.000 0.476 198 F N 1.335 121.179 119.950 -0.177 0.000 2.216 198 F HA -0.217 4.310 4.527 -0.000 0.000 0.300 198 F C 2.368 178.029 175.800 -0.232 0.000 1.085 198 F CA 2.068 59.910 58.000 -0.263 0.000 1.326 198 F CB -0.602 38.335 39.000 -0.105 0.000 1.027 198 F HN 0.061 nan 8.300 nan 0.000 0.497 199 D N -0.877 119.513 120.400 -0.016 0.000 2.117 199 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 199 D C 2.350 178.549 176.300 -0.167 0.000 0.987 199 D CA 1.599 55.581 54.000 -0.029 0.000 0.829 199 D CB -0.085 40.743 40.800 0.045 0.000 0.961 199 D HN 0.257 nan 8.370 nan 0.000 0.460 200 S N 0.941 116.497 115.700 -0.239 0.000 2.368 200 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 200 S C 1.929 176.292 174.600 -0.396 0.000 1.029 200 S CA 0.316 58.356 58.200 -0.267 0.000 0.988 200 S CB -0.223 62.830 63.200 -0.244 0.000 0.838 200 S HN 0.149 nan 8.310 nan 0.000 0.462 201 L N 1.996 122.819 121.223 -0.667 0.000 2.012 201 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 201 L C 2.184 178.759 176.870 -0.492 0.000 1.073 201 L CA 1.715 56.136 54.840 -0.698 0.000 0.748 201 L CB -0.734 40.702 42.059 -1.039 0.000 0.891 201 L HN 0.138 nan 8.230 nan 0.000 0.431 202 V N -0.256 119.364 119.914 -0.491 0.000 2.427 202 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 202 V C 2.623 178.594 176.094 -0.205 0.000 1.051 202 V CA 2.057 64.173 62.300 -0.305 0.000 1.048 202 V CB -0.718 30.989 31.823 -0.194 0.000 0.666 202 V HN 0.524 nan 8.190 nan 0.000 0.456 203 K N -0.245 120.044 120.400 -0.185 0.000 2.097 203 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 203 K C 2.085 178.591 176.600 -0.158 0.000 1.050 203 K CA 1.369 57.573 56.287 -0.139 0.000 0.938 203 K CB -0.004 32.435 32.500 -0.102 0.000 0.718 203 K HN 0.511 nan 8.250 nan 0.000 0.442 204 Q N -0.028 119.663 119.800 -0.180 0.000 2.424 204 Q HA 0.003 4.343 4.340 -0.000 0.000 0.204 204 Q C 0.434 176.330 176.000 -0.175 0.000 0.933 204 Q CA 0.781 56.488 55.803 -0.159 0.000 0.929 204 Q CB 0.946 29.598 28.738 -0.143 0.000 1.037 204 Q HN 0.378 nan 8.270 nan 0.000 0.511 205 T N -4.186 110.241 114.554 -0.212 0.000 2.693 205 T HA 0.279 4.629 4.350 -0.000 0.000 0.278 205 T C -0.094 174.442 174.700 -0.274 0.000 0.994 205 T CA -0.756 61.230 62.100 -0.189 0.000 1.033 205 T CB 0.862 69.664 68.868 -0.110 0.000 1.342 205 T HN 0.017 nan 8.240 nan 0.000 0.538 206 H N -0.999 118.045 119.070 -0.043 0.000 2.520 206 H HA 0.494 5.050 4.556 -0.000 0.000 0.284 206 H C 0.200 175.521 175.328 -0.012 0.000 1.037 206 H CA -0.212 55.823 56.048 -0.021 0.000 1.168 206 H CB -0.006 29.754 29.762 -0.003 0.000 1.497 206 H HN 0.271 nan 8.280 nan 0.000 0.547 207 V N 3.233 123.164 119.914 0.027 0.000 2.540 207 V HA 0.026 4.146 4.120 -0.000 0.000 0.297 207 V C -1.781 174.326 176.094 0.022 0.000 1.024 207 V CA -1.412 60.897 62.300 0.016 0.000 1.105 207 V CB 0.578 32.352 31.823 -0.082 0.000 0.938 207 V HN 0.205 nan 8.190 nan 0.000 0.482 208 P HA 0.015 nan 4.420 nan 0.000 0.267 208 P C -0.049 177.347 177.300 0.161 0.000 1.200 208 P CA -0.123 63.044 63.100 0.112 0.000 0.772 208 P CB 0.277 32.054 31.700 0.129 0.000 0.855 209 N N 3.168 121.974 118.700 0.177 0.000 2.971 209 N HA 0.210 4.950 4.740 -0.000 0.000 0.294 209 N C -0.908 174.798 175.510 0.327 0.000 1.210 209 N CA 0.314 53.549 53.050 0.309 0.000 1.157 209 N CB -1.146 37.477 38.487 0.227 0.000 1.450 209 N HN 0.341 nan 8.380 nan 0.000 0.527 210 L N 1.667 123.133 121.223 0.404 0.000 2.731 210 L HA 0.537 4.877 4.340 -0.000 0.000 0.256 210 L C -1.915 175.089 176.870 0.224 0.000 0.947 210 L CA -0.903 54.035 54.840 0.163 0.000 0.914 210 L CB 0.907 42.997 42.059 0.052 0.000 1.470 210 L HN 0.160 nan 8.230 nan 0.000 0.421 211 F N 1.148 121.033 119.950 -0.109 0.000 2.645 211 F HA 0.909 5.436 4.527 -0.000 0.000 0.310 211 F C -1.086 174.633 175.800 -0.136 0.000 1.102 211 F CA -0.410 57.507 58.000 -0.138 0.000 0.952 211 F CB 1.723 40.568 39.000 -0.259 0.000 1.326 211 F HN 0.482 nan 8.300 nan 0.000 0.456 212 S N 1.923 117.621 115.700 -0.003 0.000 2.548 212 S HA 0.865 5.335 4.470 -0.000 0.000 0.286 212 S C -1.549 173.092 174.600 0.069 0.000 1.098 212 S CA -0.839 57.264 58.200 -0.162 0.000 0.930 212 S CB 1.923 64.859 63.200 -0.440 0.000 1.070 212 S HN 0.864 nan 8.310 nan 0.000 0.480 213 L N 1.757 123.002 121.223 0.038 0.000 2.362 213 L HA 0.579 4.919 4.340 -0.000 0.000 0.275 213 L C -0.457 176.515 176.870 0.170 0.000 0.998 213 L CA -0.438 54.474 54.840 0.121 0.000 0.820 213 L CB 2.102 44.231 42.059 0.116 0.000 1.270 213 L HN 0.819 nan 8.230 nan 0.000 0.415 214 Q N 4.707 124.601 119.800 0.157 0.000 2.401 214 Q HA 0.485 4.825 4.340 -0.000 0.000 0.260 214 Q C -1.704 174.237 176.000 -0.098 0.000 1.034 214 Q CA -0.524 55.347 55.803 0.113 0.000 0.737 214 Q CB 1.197 29.969 28.738 0.057 0.000 1.227 214 Q HN 0.622 nan 8.270 nan 0.000 0.488 215 L N 3.303 124.406 121.223 -0.201 0.000 2.276 215 L HA 0.476 4.816 4.340 -0.000 0.000 0.286 215 L C -0.640 176.022 176.870 -0.347 0.000 1.061 215 L CA -0.858 53.651 54.840 -0.552 0.000 0.807 215 L CB 1.261 42.890 42.059 -0.716 0.000 1.177 215 L HN 0.684 nan 8.230 nan 0.000 0.429 216 c N 3.271 121.698 118.600 -0.288 0.000 2.225 216 c HA 0.497 5.067 4.570 -0.000 0.000 0.323 216 c C 1.052 175.174 174.090 0.054 0.000 1.164 216 c CA -0.958 55.329 56.329 -0.071 0.000 1.565 216 c CB 0.122 42.606 42.510 -0.043 0.000 2.124 216 c HN 0.926 nan 8.230 nan 0.000 0.461 217 G N 1.803 110.626 108.800 0.037 0.000 2.432 217 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 217 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 217 G C 0.793 175.630 174.900 -0.106 0.000 1.238 217 G CA 0.248 45.369 45.100 0.035 0.000 0.838 217 G HN 0.952 nan 8.290 nan 0.000 0.547 218 A N 0.899 123.570 122.820 -0.248 0.000 2.016 218 A HA 0.417 4.737 4.320 -0.000 0.000 0.217 218 A C 2.158 179.349 177.584 -0.654 0.000 1.162 218 A CA 1.651 53.341 52.037 -0.578 0.000 0.662 218 A CB -0.449 17.964 19.000 -0.979 0.000 0.812 218 A HN 2.291 nan 8.150 nan 0.000 0.450 219 G N -2.398 106.192 108.800 -0.350 0.000 2.195 219 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 219 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 219 G C 0.124 175.117 174.900 0.155 0.000 0.984 219 G CA 0.406 45.474 45.100 -0.052 0.000 0.633 219 G HN 1.392 nan 8.290 nan 0.000 0.525 220 F N -1.869 118.130 119.950 0.082 0.000 2.711 220 F HA 0.810 5.337 4.527 -0.000 0.000 0.313 220 F C -2.888 172.920 175.800 0.014 0.000 1.141 220 F CA -3.025 55.004 58.000 0.048 0.000 0.941 220 F CB 0.161 39.183 39.000 0.037 0.000 1.349 220 F HN -0.052 nan 8.300 nan 0.000 0.464 221 P HA 0.384 nan 4.420 nan 0.000 0.271 221 P C -1.159 176.230 177.300 0.148 0.000 1.218 221 P CA -0.097 63.058 63.100 0.093 0.000 0.780 221 P CB 0.706 32.440 31.700 0.056 0.000 0.901 222 L N 2.594 123.849 121.223 0.053 0.000 2.349 222 L HA 0.393 4.733 4.340 -0.000 0.000 0.278 222 L C 0.589 177.478 176.870 0.032 0.000 0.996 222 L CA -0.982 53.895 54.840 0.061 0.000 0.825 222 L CB 1.475 43.536 42.059 0.003 0.000 1.243 222 L HN 0.400 nan 8.230 nan 0.000 0.412 223 N N 1.403 120.126 118.700 0.038 0.000 2.327 223 N HA 0.041 4.781 4.740 -0.000 0.000 0.257 223 N C 0.667 176.178 175.510 0.003 0.000 1.281 223 N CA -0.446 52.612 53.050 0.013 0.000 0.942 223 N CB 0.452 38.946 38.487 0.011 0.000 1.199 223 N HN 0.603 nan 8.380 nan 0.000 0.532 224 Q N -0.619 119.174 119.800 -0.012 0.000 2.029 224 Q HA -0.273 4.067 4.340 -0.000 0.000 0.209 224 Q C 1.716 177.712 176.000 -0.007 0.000 0.999 224 Q CA 3.025 58.815 55.803 -0.021 0.000 0.857 224 Q CB -0.308 28.408 28.738 -0.036 0.000 0.926 224 Q HN 0.843 nan 8.270 nan 0.000 0.415 225 S N -0.416 115.282 115.700 -0.004 0.000 2.368 225 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 225 S C 1.642 176.253 174.600 0.018 0.000 1.029 225 S CA 1.194 59.396 58.200 0.004 0.000 0.988 225 S CB -0.346 62.855 63.200 0.001 0.000 0.838 225 S HN 0.401 nan 8.310 nan 0.000 0.462 226 E N 0.689 120.904 120.200 0.026 0.000 2.051 226 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 226 E C 2.151 178.774 176.600 0.038 0.000 0.991 226 E CA 1.260 57.685 56.400 0.043 0.000 0.799 226 E CB -0.409 29.331 29.700 0.066 0.000 0.748 226 E HN 0.382 nan 8.360 nan 0.000 0.449 227 V N 1.209 121.139 119.914 0.028 0.000 2.759 227 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 227 V C 1.821 177.942 176.094 0.046 0.000 1.080 227 V CA 1.227 63.540 62.300 0.022 0.000 1.101 227 V CB -0.177 31.654 31.823 0.013 0.000 0.698 227 V HN 0.236 nan 8.190 nan 0.000 0.477 228 L N -0.328 120.926 121.223 0.052 0.000 2.270 228 L HA 0.113 4.453 4.340 -0.000 0.000 0.210 228 L C 2.459 179.363 176.870 0.056 0.000 1.104 228 L CA 1.167 56.052 54.840 0.074 0.000 0.804 228 L CB -0.515 41.576 42.059 0.054 0.000 0.937 228 L HN 0.389 nan 8.230 nan 0.000 0.450 229 A N -1.436 121.407 122.820 0.037 0.000 2.169 229 A HA 0.066 4.386 4.320 -0.000 0.000 0.210 229 A C 1.344 178.941 177.584 0.021 0.000 1.168 229 A CA 0.072 52.126 52.037 0.028 0.000 0.813 229 A CB 0.048 19.064 19.000 0.027 0.000 0.861 229 A HN 0.223 nan 8.150 nan 0.000 0.481 230 S N -0.038 115.674 115.700 0.020 0.000 2.580 230 S HA 0.402 4.872 4.470 -0.000 0.000 0.274 230 S C -0.136 174.460 174.600 -0.008 0.000 1.329 230 S CA -0.338 57.870 58.200 0.012 0.000 1.036 230 S CB 0.719 63.926 63.200 0.011 0.000 0.919 230 S HN 0.208 nan 8.310 nan 0.000 0.515 231 V N 4.943 124.851 119.914 -0.009 0.000 2.408 231 V HA 0.345 4.465 4.120 -0.000 0.000 0.267 231 V C 1.426 177.518 176.094 -0.004 0.000 1.047 231 V CA 0.298 62.585 62.300 -0.022 0.000 0.937 231 V CB 0.803 32.611 31.823 -0.025 0.000 0.999 231 V HN 1.106 nan 8.190 nan 0.000 0.472 232 G N 3.035 111.841 108.800 0.010 0.000 3.042 232 G HA2 0.534 4.494 3.960 -0.000 0.000 0.212 232 G HA3 0.534 4.494 3.960 -0.000 0.000 0.212 232 G C 0.591 175.533 174.900 0.070 0.000 1.166 232 G CA 0.625 45.810 45.100 0.142 0.000 0.767 232 G HN 1.249 nan 8.290 nan 0.000 0.546 233 G N -1.145 107.641 108.800 -0.023 0.000 2.320 233 G HA2 0.372 4.331 3.960 -0.000 0.000 0.274 233 G HA3 0.372 4.331 3.960 -0.000 0.000 0.274 233 G C -1.196 173.670 174.900 -0.057 0.000 1.324 233 G CA -0.101 44.952 45.100 -0.079 0.000 0.957 233 G HN 0.706 nan 8.290 nan 0.000 0.481 234 S N -0.448 115.224 115.700 -0.046 0.000 2.540 234 S HA 0.717 5.187 4.470 -0.000 0.000 0.275 234 S C -0.536 174.081 174.600 0.028 0.000 1.123 234 S CA -0.439 57.757 58.200 -0.006 0.000 0.907 234 S CB 1.781 64.983 63.200 0.004 0.000 1.081 234 S HN 0.930 nan 8.310 nan 0.000 0.476 235 M N 4.289 123.906 119.600 0.029 0.000 2.046 235 M HA 0.476 4.955 4.480 -0.000 0.000 0.309 235 M C -1.811 174.522 176.300 0.054 0.000 0.935 235 M CA -0.686 54.640 55.300 0.044 0.000 0.915 235 M CB 0.252 32.846 32.600 -0.009 0.000 1.474 235 M HN 0.464 nan 8.290 nan 0.000 0.415 236 I N 6.352 126.960 120.570 0.063 0.000 2.301 236 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 236 I C -0.054 176.046 176.117 -0.028 0.000 1.046 236 I CA -0.469 60.806 61.300 -0.040 0.000 1.282 236 I CB 0.423 38.341 38.000 -0.137 0.000 1.409 236 I HN 0.600 nan 8.210 nan 0.000 0.484 237 I N 5.502 126.075 120.570 0.004 0.000 2.312 237 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 237 I C 1.264 177.413 176.117 0.053 0.000 1.031 237 I CA 0.099 61.475 61.300 0.128 0.000 1.293 237 I CB 0.477 38.570 38.000 0.154 0.000 1.403 237 I HN 0.890 nan 8.210 nan 0.000 0.484 238 G N 4.385 113.267 108.800 0.138 0.000 2.141 238 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.242 238 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.242 238 G C 0.362 175.236 174.900 -0.044 0.000 0.982 238 G CA -0.042 45.117 45.100 0.098 0.000 0.662 238 G HN 1.193 nan 8.290 nan 0.000 0.527 239 G N -1.306 107.318 108.800 -0.293 0.000 2.489 239 G HA2 0.625 4.585 3.960 -0.000 0.000 0.305 239 G HA3 0.625 4.585 3.960 -0.000 0.000 0.305 239 G C -1.547 173.121 174.900 -0.386 0.000 1.311 239 G CA -0.440 44.417 45.100 -0.405 0.000 0.813 239 G HN 0.774 nan 8.290 nan 0.000 0.480 240 I N 1.012 121.481 120.570 -0.168 0.000 2.466 240 I HA 0.322 4.492 4.170 -0.000 0.000 0.289 240 I C -1.345 174.832 176.117 0.100 0.000 1.026 240 I CA -0.656 60.644 61.300 -0.001 0.000 1.078 240 I CB 2.282 40.278 38.000 -0.006 0.000 1.249 240 I HN 0.356 nan 8.210 nan 0.000 0.429 241 D N 5.515 126.027 120.400 0.186 0.000 2.329 241 D HA 0.177 4.817 4.640 -0.000 0.000 0.232 241 D C 0.851 177.180 176.300 0.049 0.000 1.088 241 D CA -0.290 53.802 54.000 0.154 0.000 0.835 241 D CB 0.940 41.841 40.800 0.170 0.000 1.078 241 D HN 0.522 nan 8.370 nan 0.000 0.495 242 H N 1.732 120.923 119.070 0.201 0.000 2.545 242 H HA -0.085 4.471 4.556 -0.000 0.000 0.282 242 H C 1.816 176.988 175.328 -0.260 0.000 1.020 242 H CA 0.884 56.922 56.048 -0.016 0.000 1.243 242 H CB 0.219 29.956 29.762 -0.043 0.000 1.377 242 H HN 0.384 nan 8.280 nan 0.000 0.581 243 S N 0.344 116.013 115.700 -0.052 0.000 2.527 243 S HA 0.024 4.494 4.470 -0.000 0.000 0.222 243 S C 1.820 176.327 174.600 -0.155 0.000 0.985 243 S CA 0.027 58.167 58.200 -0.101 0.000 0.921 243 S CB -0.390 62.782 63.200 -0.047 0.000 0.772 243 S HN 0.288 nan 8.310 nan 0.000 0.529 244 L N 0.438 121.524 121.223 -0.228 0.000 2.591 244 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 244 L C 0.391 177.153 176.870 -0.179 0.000 1.133 244 L CA -0.212 54.431 54.840 -0.329 0.000 0.880 244 L CB -0.490 41.116 42.059 -0.754 0.000 1.033 244 L HN 0.574 nan 8.230 nan 0.000 0.450 245 Y N -2.351 117.831 120.300 -0.196 0.000 2.655 245 Y HA 0.693 5.242 4.550 -0.000 0.000 0.336 245 Y C -0.398 175.520 175.900 0.030 0.000 1.154 245 Y CA -1.600 56.484 58.100 -0.027 0.000 1.055 245 Y CB 0.920 39.443 38.460 0.106 0.000 1.295 245 Y HN -0.098 nan 8.280 nan 0.000 0.465 246 T N -0.971 113.675 114.554 0.152 0.000 2.916 246 T HA 0.792 5.142 4.350 -0.000 0.000 0.292 246 T C 0.329 175.146 174.700 0.196 0.000 1.055 246 T CA -0.263 61.866 62.100 0.048 0.000 1.009 246 T CB 1.097 69.992 68.868 0.044 0.000 1.118 246 T HN 2.340 nan 8.240 nan 0.000 0.497 247 G N 1.510 110.384 108.800 0.124 0.000 2.645 247 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.239 247 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.239 247 G C -0.229 174.826 174.900 0.259 0.000 1.331 247 G CA -0.300 44.903 45.100 0.172 0.000 0.890 247 G HN 1.247 nan 8.290 nan 0.000 0.572 248 S N -0.760 115.072 115.700 0.221 0.000 2.654 248 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 248 S C 0.378 175.021 174.600 0.073 0.000 1.180 248 S CA -0.565 57.717 58.200 0.137 0.000 1.021 248 S CB 1.484 64.671 63.200 -0.022 0.000 1.018 248 S HN 0.647 nan 8.310 nan 0.000 0.532 249 L N 1.733 122.882 121.223 -0.123 0.000 2.292 249 L HA 0.410 4.749 4.340 -0.000 0.000 0.284 249 L C -1.183 175.373 176.870 -0.524 0.000 1.065 249 L CA -0.269 54.365 54.840 -0.343 0.000 0.806 249 L CB 0.657 42.430 42.059 -0.476 0.000 1.175 249 L HN 0.646 nan 8.230 nan 0.000 0.431 250 W N 2.611 123.538 121.300 -0.623 0.000 2.587 250 W HA 0.461 5.121 4.660 -0.000 0.000 0.324 250 W C -0.756 175.196 176.519 -0.945 0.000 1.040 250 W CA -0.235 56.601 57.345 -0.849 0.000 1.222 250 W CB 1.198 29.808 29.460 -1.416 0.000 1.381 250 W HN 0.201 nan 8.180 nan 0.000 0.483 251 Y N 1.435 121.560 120.300 -0.291 0.000 2.387 251 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 251 Y C 0.555 176.619 175.900 0.273 0.000 1.067 251 Y CA -0.823 57.259 58.100 -0.029 0.000 1.114 251 Y CB 2.125 40.550 38.460 -0.058 0.000 1.208 251 Y HN 0.154 nan 8.280 nan 0.000 0.458 252 T N 4.375 119.248 114.554 0.532 0.000 2.863 252 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 252 T C -2.885 171.995 174.700 0.300 0.000 1.009 252 T CA -2.650 59.735 62.100 0.475 0.000 0.989 252 T CB 1.134 70.246 68.868 0.405 0.000 1.004 252 T HN 0.246 nan 8.240 nan 0.000 0.455 253 P HA 0.320 nan 4.420 nan 0.000 0.271 253 P C -0.555 176.852 177.300 0.178 0.000 1.218 253 P CA -0.289 62.916 63.100 0.174 0.000 0.780 253 P CB 0.357 32.140 31.700 0.138 0.000 0.901 254 I N 3.413 124.089 120.570 0.176 0.000 2.363 254 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 254 I C 1.986 178.203 176.117 0.167 0.000 1.075 254 I CA -0.074 61.354 61.300 0.212 0.000 1.333 254 I CB 0.459 38.611 38.000 0.255 0.000 1.415 254 I HN 0.451 nan 8.210 nan 0.000 0.502 255 R N 5.748 126.359 120.500 0.184 0.000 2.094 255 R HA -0.070 4.269 4.340 -0.000 0.000 0.239 255 R C 0.903 177.278 176.300 0.125 0.000 1.137 255 R CA 1.502 57.695 56.100 0.155 0.000 0.943 255 R CB 0.251 30.663 30.300 0.187 0.000 0.850 255 R HN 0.597 nan 8.270 nan 0.000 0.433 256 R N -0.072 120.541 120.500 0.187 0.000 2.698 256 R HA 0.132 4.472 4.340 -0.000 0.000 0.275 256 R C -1.495 174.906 176.300 0.169 0.000 1.001 256 R CA -0.505 55.660 56.100 0.107 0.000 0.896 256 R CB 1.703 32.010 30.300 0.011 0.000 1.218 256 R HN 0.077 nan 8.270 nan 0.000 0.462 257 E N 4.727 124.866 120.200 -0.102 0.000 1.932 257 E HA 0.100 4.450 4.350 -0.000 0.000 0.259 257 E C -0.323 176.185 176.600 -0.153 0.000 1.099 257 E CA -0.143 55.943 56.400 -0.524 0.000 0.970 257 E CB 0.288 29.416 29.700 -0.953 0.000 1.143 257 E HN 0.521 nan 8.360 nan 0.000 0.441 258 W N 1.333 122.569 121.300 -0.107 0.000 4.757 258 W HA 0.187 4.847 4.660 -0.000 0.000 0.172 258 W C -0.261 176.254 176.519 -0.006 0.000 3.206 258 W CA -0.209 57.126 57.345 -0.017 0.000 1.735 258 W CB -0.431 29.014 29.460 -0.026 0.000 1.720 258 W HN 0.027 nan 8.180 nan 0.000 0.705 259 Y N 0.469 120.515 120.300 -0.424 0.000 2.344 259 Y HA 0.352 4.902 4.550 -0.000 0.000 0.330 259 Y C -0.224 175.573 175.900 -0.172 0.000 1.330 259 Y CA -0.482 57.371 58.100 -0.412 0.000 1.479 259 Y CB 0.232 38.270 38.460 -0.703 0.000 1.428 259 Y HN -0.171 nan 8.280 nan 0.000 0.544 260 Y N 1.074 121.546 120.300 0.287 0.000 2.632 260 Y HA 0.124 4.674 4.550 -0.000 0.000 0.336 260 Y C 0.305 176.341 175.900 0.226 0.000 1.237 260 Y CA -0.343 57.952 58.100 0.325 0.000 1.595 260 Y CB -0.129 38.553 38.460 0.369 0.000 1.508 260 Y HN 0.409 nan 8.280 nan 0.000 0.480 261 E N 2.861 123.248 120.200 0.313 0.000 2.313 261 E HA 0.472 4.822 4.350 -0.000 0.000 0.276 261 E C -0.802 175.947 176.600 0.248 0.000 1.031 261 E CA -0.561 55.995 56.400 0.261 0.000 0.857 261 E CB 0.872 30.803 29.700 0.385 0.000 1.040 261 E HN 0.413 nan 8.360 nan 0.000 0.408 262 V N 1.476 121.503 119.914 0.188 0.000 3.158 262 V HA 0.636 4.755 4.120 -0.000 0.000 0.311 262 V C -0.535 175.629 176.094 0.117 0.000 1.181 262 V CA -1.021 61.370 62.300 0.153 0.000 1.054 262 V CB 1.666 33.568 31.823 0.132 0.000 1.085 262 V HN 0.629 nan 8.190 nan 0.000 0.446 263 I N 1.663 122.284 120.570 0.084 0.000 2.418 263 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 263 I C -0.782 175.346 176.117 0.017 0.000 1.008 263 I CA -0.411 60.932 61.300 0.073 0.000 1.104 263 I CB 1.847 39.900 38.000 0.088 0.000 1.264 263 I HN 0.500 nan 8.210 nan 0.000 0.438 264 I N 6.632 127.220 120.570 0.031 0.000 2.342 264 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 264 I C 1.133 177.302 176.117 0.086 0.000 1.010 264 I CA -0.246 61.047 61.300 -0.012 0.000 1.308 264 I CB 1.661 39.637 38.000 -0.039 0.000 1.400 264 I HN 0.496 nan 8.210 nan 0.000 0.488 265 V N 2.801 122.738 119.914 0.038 0.000 3.661 265 V HA 0.389 4.509 4.120 -0.000 0.000 0.271 265 V C 0.509 176.649 176.094 0.077 0.000 1.315 265 V CA 0.061 62.407 62.300 0.076 0.000 1.072 265 V CB -0.105 31.728 31.823 0.017 0.000 0.830 265 V HN 0.868 nan 8.190 nan 0.000 0.443 266 R N -0.280 120.209 120.500 -0.017 0.000 2.634 266 R HA 0.676 5.016 4.340 -0.000 0.000 0.263 266 R C -2.485 173.660 176.300 -0.258 0.000 1.060 266 R CA -0.383 55.630 56.100 -0.144 0.000 0.898 266 R CB 2.631 32.598 30.300 -0.556 0.000 1.253 266 R HN 0.043 nan 8.270 nan 0.000 0.461 267 V N 2.737 122.446 119.914 -0.342 0.000 2.638 267 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 267 V C -0.736 175.271 176.094 -0.146 0.000 1.052 267 V CA -0.717 61.380 62.300 -0.337 0.000 0.885 267 V CB 1.959 33.389 31.823 -0.655 0.000 0.999 267 V HN 0.792 nan 8.190 nan 0.000 0.424 268 E N 4.232 124.396 120.200 -0.060 0.000 2.288 268 E HA 0.604 4.954 4.350 -0.000 0.000 0.268 268 E C -1.508 175.089 176.600 -0.005 0.000 0.885 268 E CA -0.856 55.534 56.400 -0.017 0.000 0.767 268 E CB 2.739 32.466 29.700 0.045 0.000 1.220 268 E HN 0.376 nan 8.360 nan 0.000 0.427 269 I N 3.137 123.711 120.570 0.007 0.000 2.420 269 I HA 0.196 4.366 4.170 -0.000 0.000 0.282 269 I C -0.158 175.990 176.117 0.052 0.000 1.019 269 I CA -0.673 60.646 61.300 0.032 0.000 1.130 269 I CB 0.601 38.613 38.000 0.019 0.000 1.262 269 I HN 0.599 nan 8.210 nan 0.000 0.454 270 N N 5.070 123.817 118.700 0.078 0.000 2.725 270 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 270 N C 1.221 176.763 175.510 0.053 0.000 1.031 270 N CA 1.367 54.465 53.050 0.079 0.000 0.720 270 N CB -0.718 37.820 38.487 0.085 0.000 0.930 270 N HN 1.110 nan 8.380 nan 0.000 0.543 271 G N -1.143 107.685 108.800 0.047 0.000 2.245 271 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.264 271 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.264 271 G C -0.034 174.874 174.900 0.013 0.000 0.985 271 G CA 0.692 45.813 45.100 0.035 0.000 0.625 271 G HN 0.706 nan 8.290 nan 0.000 0.536 272 Q N 1.043 120.849 119.800 0.010 0.000 2.294 272 Q HA 0.432 4.771 4.340 -0.000 0.000 0.257 272 Q C -0.509 175.480 176.000 -0.019 0.000 0.955 272 Q CA -0.635 55.165 55.803 -0.005 0.000 0.936 272 Q CB 0.605 29.343 28.738 -0.001 0.000 1.188 272 Q HN 0.232 nan 8.270 nan 0.000 0.420 273 D N 3.706 124.085 120.400 -0.036 0.000 2.450 273 D HA -0.085 4.555 4.640 -0.000 0.000 0.247 273 D C 0.689 176.980 176.300 -0.015 0.000 1.162 273 D CA 0.010 53.982 54.000 -0.048 0.000 0.879 273 D CB 0.898 41.658 40.800 -0.068 0.000 1.163 273 D HN 0.608 nan 8.370 nan 0.000 0.472 274 L N 4.304 125.531 121.223 0.007 0.000 2.353 274 L HA -0.035 4.305 4.340 -0.000 0.000 0.220 274 L C 1.457 178.364 176.870 0.062 0.000 1.133 274 L CA 1.144 56.010 54.840 0.044 0.000 0.798 274 L CB -0.782 41.328 42.059 0.085 0.000 0.922 274 L HN 0.786 nan 8.230 nan 0.000 0.445 275 K N -0.267 120.168 120.400 0.058 0.000 3.077 275 K HA -0.237 4.083 4.320 -0.000 0.000 0.264 275 K C -0.373 176.225 176.600 -0.003 0.000 1.008 275 K CA 0.524 56.822 56.287 0.018 0.000 0.740 275 K CB -0.973 31.520 32.500 -0.011 0.000 1.273 275 K HN 0.369 nan 8.250 nan 0.000 0.477 276 M N 0.344 119.944 119.600 -0.000 0.000 2.598 276 M HA 0.191 4.671 4.480 -0.000 0.000 0.317 276 M C 0.174 176.290 176.300 -0.307 0.000 1.201 276 M CA -0.892 54.315 55.300 -0.156 0.000 0.971 276 M CB 0.994 33.477 32.600 -0.196 0.000 1.657 276 M HN 0.064 nan 8.290 nan 0.000 0.470 277 D N 1.309 121.542 120.400 -0.279 0.000 2.472 277 D HA -0.018 4.622 4.640 -0.000 0.000 0.248 277 D C 1.119 177.146 176.300 -0.454 0.000 1.174 277 D CA -0.088 53.757 54.000 -0.258 0.000 0.883 277 D CB 0.988 41.680 40.800 -0.180 0.000 1.149 277 D HN 0.866 nan 8.370 nan 0.000 0.488 278 c N 3.683 122.066 118.600 -0.362 0.000 2.409 278 c HA -0.055 4.515 4.570 -0.000 0.000 0.288 278 c C 2.188 176.141 174.090 -0.229 0.000 1.395 278 c CA 0.150 56.256 56.329 -0.372 0.000 1.792 278 c CB -0.823 41.669 42.510 -0.030 0.000 1.847 278 c HN 0.700 nan 8.230 nan 0.000 0.534 279 K N 0.788 121.093 120.400 -0.158 0.000 2.217 279 K HA -0.093 4.226 4.320 -0.000 0.000 0.202 279 K C 2.083 178.658 176.600 -0.043 0.000 1.051 279 K CA 1.183 57.453 56.287 -0.028 0.000 0.952 279 K CB -0.141 32.366 32.500 0.011 0.000 0.736 279 K HN 0.466 nan 8.250 nan 0.000 0.453 280 E N 0.040 120.121 120.200 -0.197 0.000 2.153 280 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 280 E C 1.730 178.342 176.600 0.020 0.000 0.988 280 E CA 1.259 57.578 56.400 -0.135 0.000 0.811 280 E CB -0.269 29.289 29.700 -0.238 0.000 0.746 280 E HN 0.562 nan 8.360 nan 0.000 0.466 281 Y N 0.663 120.987 120.300 0.041 0.000 2.421 281 Y HA -0.040 4.510 4.550 -0.000 0.000 0.292 281 Y C 1.338 177.261 175.900 0.037 0.000 1.136 281 Y CA 0.303 58.420 58.100 0.029 0.000 1.255 281 Y CB 0.178 38.639 38.460 0.003 0.000 0.991 281 Y HN 0.006 nan 8.280 nan 0.000 0.552 282 N N -0.816 118.004 118.700 0.199 0.000 2.401 282 N HA -0.001 4.739 4.740 -0.000 0.000 0.264 282 N C -1.240 174.357 175.510 0.144 0.000 1.238 282 N CA -0.065 53.080 53.050 0.158 0.000 0.889 282 N CB 0.301 38.893 38.487 0.175 0.000 1.196 282 N HN 0.204 nan 8.380 nan 0.000 0.511 283 Y N 2.696 122.954 120.300 -0.070 0.000 2.385 283 Y HA 0.200 4.750 4.550 -0.000 0.000 0.341 283 Y C 0.433 176.204 175.900 -0.216 0.000 0.965 283 Y CA -1.244 56.684 58.100 -0.286 0.000 1.180 283 Y CB 0.613 38.868 38.460 -0.341 0.000 1.139 283 Y HN -0.010 nan 8.280 nan 0.000 0.502 284 D N 3.766 123.762 120.400 -0.675 0.000 2.340 284 D HA 0.121 4.761 4.640 -0.000 0.000 0.217 284 D C -0.613 175.732 176.300 0.074 0.000 1.081 284 D CA 0.051 53.802 54.000 -0.415 0.000 0.842 284 D CB 0.027 40.628 40.800 -0.332 0.000 0.934 284 D HN 0.625 nan 8.370 nan 0.000 0.511 285 K N -2.550 117.857 120.400 0.011 0.000 2.736 285 K HA 0.515 4.835 4.320 -0.000 0.000 0.290 285 K C -1.680 174.920 176.600 0.000 0.000 1.033 285 K CA -0.837 55.505 56.287 0.091 0.000 0.852 285 K CB 0.753 33.316 32.500 0.106 0.000 1.494 285 K HN -0.184 nan 8.250 nan 0.000 0.378 286 S N 1.099 116.818 115.700 0.033 0.000 2.561 286 S HA 0.676 5.146 4.470 -0.000 0.000 0.303 286 S C -0.569 174.033 174.600 0.003 0.000 1.110 286 S CA -0.842 57.362 58.200 0.007 0.000 1.034 286 S CB 0.548 63.775 63.200 0.045 0.000 1.010 286 S HN 0.571 nan 8.310 nan 0.000 0.482 287 I N -0.611 119.938 120.570 -0.035 0.000 3.042 287 I HA 0.790 4.959 4.170 -0.000 0.000 0.310 287 I C -1.270 174.900 176.117 0.087 0.000 1.117 287 I CA -1.288 60.022 61.300 0.017 0.000 1.003 287 I CB 1.877 39.804 38.000 -0.122 0.000 1.228 287 I HN 0.246 nan 8.210 nan 0.000 0.443 288 V N 2.697 122.728 119.914 0.196 0.000 2.333 288 V HA 0.371 4.491 4.120 -0.000 0.000 0.274 288 V C -0.929 175.311 176.094 0.243 0.000 1.028 288 V CA 0.082 62.513 62.300 0.219 0.000 0.851 288 V CB 0.811 32.776 31.823 0.237 0.000 1.000 288 V HN 0.749 nan 8.190 nan 0.000 0.456 289 D N 3.046 123.540 120.400 0.156 0.000 2.421 289 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 289 D C 1.095 177.446 176.300 0.084 0.000 1.238 289 D CA -0.115 53.955 54.000 0.117 0.000 0.919 289 D CB 1.850 42.687 40.800 0.061 0.000 1.152 289 D HN 0.458 nan 8.370 nan 0.000 0.552 290 S N 1.364 117.106 115.700 0.069 0.000 2.515 290 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 290 S C 1.827 176.446 174.600 0.030 0.000 0.987 290 S CA 0.557 58.787 58.200 0.049 0.000 0.936 290 S CB 0.070 63.273 63.200 0.005 0.000 0.766 290 S HN 0.406 nan 8.310 nan 0.000 0.528 291 G N 0.365 109.163 108.800 -0.002 0.000 2.985 291 G HA2 0.263 4.223 3.960 -0.000 0.000 0.209 291 G HA3 0.263 4.223 3.960 -0.000 0.000 0.209 291 G C 0.167 175.053 174.900 -0.025 0.000 1.165 291 G CA 0.085 45.160 45.100 -0.042 0.000 0.776 291 G HN 0.482 nan 8.290 nan 0.000 0.541 292 T N -0.045 114.511 114.554 0.003 0.000 2.829 292 T HA 0.387 4.737 4.350 -0.000 0.000 0.280 292 T C 1.266 175.984 174.700 0.030 0.000 0.999 292 T CA -0.392 61.709 62.100 0.002 0.000 0.983 292 T CB 2.034 70.894 68.868 -0.013 0.000 0.968 292 T HN -0.042 nan 8.240 nan 0.000 0.446 293 T N 3.054 117.625 114.554 0.028 0.000 2.668 293 T HA -0.024 4.326 4.350 -0.000 0.000 0.262 293 T C 1.128 175.848 174.700 0.035 0.000 1.045 293 T CA 0.960 63.086 62.100 0.043 0.000 1.152 293 T CB -0.132 68.755 68.868 0.033 0.000 0.864 293 T HN 0.448 nan 8.240 nan 0.000 0.419 294 N N 1.303 120.005 118.700 0.003 0.000 2.381 294 N HA 0.335 5.075 4.740 -0.000 0.000 0.254 294 N C -0.633 174.867 175.510 -0.016 0.000 1.264 294 N CA -0.625 52.413 53.050 -0.021 0.000 0.942 294 N CB 0.188 38.638 38.487 -0.063 0.000 1.190 294 N HN 0.125 nan 8.380 nan 0.000 0.495 295 L N 0.835 122.039 121.223 -0.032 0.000 2.260 295 L HA 0.342 4.681 4.340 -0.000 0.000 0.289 295 L C -0.292 176.553 176.870 -0.042 0.000 1.057 295 L CA -0.067 54.762 54.840 -0.019 0.000 0.811 295 L CB 0.045 42.094 42.059 -0.018 0.000 1.184 295 L HN 0.354 nan 8.230 nan 0.000 0.429 296 R N 5.772 126.248 120.500 -0.040 0.000 2.532 296 R HA 0.750 5.090 4.340 -0.000 0.000 0.295 296 R C -1.254 175.032 176.300 -0.024 0.000 0.968 296 R CA -0.799 55.265 56.100 -0.060 0.000 0.916 296 R CB 1.575 31.822 30.300 -0.088 0.000 1.124 296 R HN 0.610 nan 8.270 nan 0.000 0.463 297 L N 2.901 124.131 121.223 0.012 0.000 2.370 297 L HA 0.514 4.854 4.340 -0.000 0.000 0.266 297 L C -2.376 174.538 176.870 0.074 0.000 1.002 297 L CA -2.765 52.121 54.840 0.078 0.000 0.818 297 L CB 2.315 44.484 42.059 0.184 0.000 1.325 297 L HN 0.268 nan 8.230 nan 0.000 0.418 298 P HA -0.037 nan 4.420 nan 0.000 0.266 298 P C 0.298 177.681 177.300 0.138 0.000 1.193 298 P CA 0.022 63.165 63.100 0.071 0.000 0.770 298 P CB 0.659 32.427 31.700 0.113 0.000 0.836 299 K N 3.840 124.307 120.400 0.111 0.000 2.049 299 K HA -0.312 4.008 4.320 -0.000 0.000 0.219 299 K C 1.787 178.505 176.600 0.196 0.000 1.056 299 K CA 2.264 58.642 56.287 0.153 0.000 0.946 299 K CB -0.230 32.336 32.500 0.110 0.000 0.723 299 K HN 0.270 nan 8.250 nan 0.000 0.453 300 K N 0.074 120.562 120.400 0.147 0.000 2.097 300 K HA -0.115 4.204 4.320 -0.000 0.000 0.206 300 K C 1.913 178.584 176.600 0.118 0.000 1.049 300 K CA 1.493 57.844 56.287 0.108 0.000 0.933 300 K CB 0.088 32.626 32.500 0.062 0.000 0.717 300 K HN 0.084 nan 8.250 nan 0.000 0.442 301 V N 0.993 121.003 119.914 0.160 0.000 2.358 301 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 301 V C 2.013 178.206 176.094 0.166 0.000 1.047 301 V CA 1.663 64.074 62.300 0.184 0.000 1.035 301 V CB -0.621 31.352 31.823 0.250 0.000 0.658 301 V HN 0.322 nan 8.190 nan 0.000 0.452 302 F N 1.646 121.633 119.950 0.062 0.000 2.095 302 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 302 F C 2.385 178.218 175.800 0.055 0.000 1.104 302 F CA 2.121 60.155 58.000 0.057 0.000 1.232 302 F CB -0.314 38.720 39.000 0.057 0.000 0.987 302 F HN 0.228 nan 8.300 nan 0.000 0.475 303 E N 0.281 120.483 120.200 0.003 0.000 2.110 303 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 303 E C 2.364 178.868 176.600 -0.159 0.000 0.988 303 E CA 1.080 57.410 56.400 -0.117 0.000 0.804 303 E CB -0.474 29.246 29.700 0.033 0.000 0.745 303 E HN 0.520 nan 8.360 nan 0.000 0.458 304 A N 1.533 124.308 122.820 -0.075 0.000 1.898 304 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 304 A C 2.404 179.926 177.584 -0.104 0.000 1.181 304 A CA 1.471 53.469 52.037 -0.065 0.000 0.620 304 A CB -0.555 18.446 19.000 0.001 0.000 0.819 304 A HN 0.280 nan 8.150 nan 0.000 0.442 305 A N -0.484 122.268 122.820 -0.112 0.000 1.902 305 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 305 A C 2.213 179.684 177.584 -0.187 0.000 1.181 305 A CA 1.793 53.760 52.037 -0.116 0.000 0.623 305 A CB -0.949 18.006 19.000 -0.074 0.000 0.818 305 A HN 0.383 nan 8.150 nan 0.000 0.443 306 V N 0.230 119.932 119.914 -0.353 0.000 2.407 306 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 306 V C 2.434 178.258 176.094 -0.451 0.000 1.055 306 V CA 2.339 64.372 62.300 -0.445 0.000 1.049 306 V CB -0.699 30.739 31.823 -0.642 0.000 0.662 306 V HN 0.549 nan 8.190 nan 0.000 0.455 307 K N -0.084 120.119 120.400 -0.329 0.000 2.063 307 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 307 K C 2.513 178.987 176.600 -0.209 0.000 1.048 307 K CA 1.749 57.877 56.287 -0.263 0.000 0.928 307 K CB -0.391 32.005 32.500 -0.172 0.000 0.713 307 K HN 0.401 nan 8.250 nan 0.000 0.442 308 S N 0.925 116.533 115.700 -0.153 0.000 2.368 308 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 308 S C 1.927 176.486 174.600 -0.068 0.000 1.029 308 S CA 0.779 58.925 58.200 -0.090 0.000 0.988 308 S CB -0.147 63.020 63.200 -0.055 0.000 0.838 308 S HN 0.186 nan 8.310 nan 0.000 0.462 309 I N 0.971 121.492 120.570 -0.081 0.000 2.315 309 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 309 I C 2.534 178.647 176.117 -0.008 0.000 1.117 309 I CA 1.076 62.399 61.300 0.039 0.000 1.404 309 I CB -0.240 37.850 38.000 0.150 0.000 1.071 309 I HN 0.252 nan 8.210 nan 0.000 0.419 310 K N 0.955 121.167 120.400 -0.314 0.000 2.057 310 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 310 K C 2.310 178.853 176.600 -0.096 0.000 1.050 310 K CA 1.473 57.561 56.287 -0.332 0.000 0.935 310 K CB -0.233 31.912 32.500 -0.592 0.000 0.715 310 K HN 0.288 nan 8.250 nan 0.000 0.439 311 A N 1.426 124.183 122.820 -0.105 0.000 1.902 311 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 311 A C 2.336 179.909 177.584 -0.019 0.000 1.181 311 A CA 1.879 53.882 52.037 -0.057 0.000 0.623 311 A CB -0.646 18.319 19.000 -0.060 0.000 0.818 311 A HN 0.343 nan 8.150 nan 0.000 0.443 312 A N 0.023 122.846 122.820 0.006 0.000 1.969 312 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 312 A C 2.197 179.789 177.584 0.014 0.000 1.169 312 A CA 1.975 54.031 52.037 0.030 0.000 0.635 312 A CB -0.620 18.427 19.000 0.078 0.000 0.810 312 A HN 1.032 nan 8.150 nan 0.000 0.445 313 S N -0.198 115.515 115.700 0.021 0.000 2.572 313 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 313 S C 1.429 176.020 174.600 -0.015 0.000 0.963 313 S CA 0.658 58.818 58.200 -0.068 0.000 0.939 313 S CB -0.446 62.655 63.200 -0.165 0.000 0.804 313 S HN 0.788 nan 8.310 nan 0.000 0.480 314 S N 2.164 117.861 115.700 -0.006 0.000 2.462 314 S HA -0.200 4.270 4.470 -0.000 0.000 0.243 314 S C 1.886 176.451 174.600 -0.059 0.000 1.003 314 S CA 1.554 59.741 58.200 -0.021 0.000 0.970 314 S CB -1.650 61.533 63.200 -0.028 0.000 0.762 314 S HN 0.799 nan 8.310 nan 0.000 0.510 315 T N -1.281 113.231 114.554 -0.069 0.000 3.007 315 T HA 0.100 4.450 4.350 -0.000 0.000 0.270 315 T C 0.406 175.039 174.700 -0.113 0.000 1.107 315 T CA 0.604 62.658 62.100 -0.077 0.000 1.118 315 T CB -0.364 68.465 68.868 -0.066 0.000 0.889 315 T HN 0.611 nan 8.240 nan 0.000 0.506 316 E N 0.469 120.565 120.200 -0.174 0.000 2.256 316 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 316 E C -0.998 175.243 176.600 -0.599 0.000 0.877 316 E CA -1.001 55.192 56.400 -0.346 0.000 0.757 316 E CB 1.379 30.896 29.700 -0.305 0.000 1.183 316 E HN -0.005 nan 8.360 nan 0.000 0.418 317 K N 2.588 122.644 120.400 -0.572 0.000 2.159 317 K HA 0.485 4.805 4.320 -0.000 0.000 0.266 317 K C -0.821 175.391 176.600 -0.646 0.000 0.975 317 K CA -0.334 55.693 56.287 -0.433 0.000 0.865 317 K CB 0.716 33.117 32.500 -0.165 0.000 1.087 317 K HN 0.352 nan 8.250 nan 0.000 0.446 318 F N 2.764 122.798 119.950 0.140 0.000 2.546 318 F HA 0.376 4.902 4.527 -0.000 0.000 0.320 318 F C -1.577 174.312 175.800 0.147 0.000 1.076 318 F CA -2.157 55.840 58.000 -0.006 0.000 0.928 318 F CB 1.256 40.054 39.000 -0.338 0.000 1.189 318 F HN 0.361 nan 8.300 nan 0.000 0.465 319 P HA 0.030 nan 4.420 nan 0.000 0.269 319 P C -0.072 177.429 177.300 0.335 0.000 1.215 319 P CA -0.068 63.170 63.100 0.230 0.000 0.780 319 P CB 1.061 32.847 31.700 0.142 0.000 0.898 320 D N 1.905 122.487 120.400 0.304 0.000 2.158 320 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 320 D C 2.158 178.634 176.300 0.294 0.000 0.995 320 D CA 1.924 56.130 54.000 0.343 0.000 0.846 320 D CB -0.810 40.125 40.800 0.226 0.000 0.941 320 D HN 0.643 nan 8.370 nan 0.000 0.456 321 G N 0.280 109.208 108.800 0.214 0.000 2.450 321 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.220 321 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.220 321 G C 1.443 176.443 174.900 0.167 0.000 1.130 321 G CA 0.469 45.670 45.100 0.170 0.000 0.760 321 G HN 0.264 nan 8.290 nan 0.000 0.557 322 F N 0.427 120.372 119.950 -0.009 0.000 2.075 322 F HA -0.006 4.521 4.527 -0.000 0.000 0.297 322 F C 2.268 177.971 175.800 -0.163 0.000 1.113 322 F CA 1.159 59.052 58.000 -0.178 0.000 1.218 322 F CB -0.459 38.280 39.000 -0.435 0.000 0.984 322 F HN 0.225 nan 8.300 nan 0.000 0.472 323 W N 0.529 121.772 121.300 -0.094 0.000 2.525 323 W HA -0.031 4.629 4.660 -0.000 0.000 0.259 323 W C 1.756 178.344 176.519 0.115 0.000 1.253 323 W CA 0.380 57.581 57.345 -0.241 0.000 1.262 323 W CB -0.442 28.963 29.460 -0.093 0.000 1.122 323 W HN 0.017 nan 8.180 nan 0.000 0.607 324 L N 0.322 121.721 121.223 0.294 0.000 2.591 324 L HA 0.261 4.601 4.340 -0.000 0.000 0.228 324 L C 1.920 178.903 176.870 0.189 0.000 1.133 324 L CA 0.591 55.596 54.840 0.274 0.000 0.880 324 L CB -0.875 41.304 42.059 0.199 0.000 1.033 324 L HN 0.226 nan 8.230 nan 0.000 0.450 325 G N 0.377 109.265 108.800 0.148 0.000 2.166 325 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 325 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 325 G C 0.757 175.692 174.900 0.058 0.000 0.986 325 G CA 0.790 45.939 45.100 0.083 0.000 0.683 325 G HN 0.512 nan 8.290 nan 0.000 0.527 326 E N -0.463 119.780 120.200 0.071 0.000 2.127 326 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 326 E C 1.448 178.092 176.600 0.072 0.000 0.964 326 E CA 0.967 57.408 56.400 0.069 0.000 0.832 326 E CB 0.069 29.815 29.700 0.076 0.000 0.790 326 E HN 0.853 nan 8.360 nan 0.000 0.465 327 Q N 1.246 121.102 119.800 0.094 0.000 2.301 327 Q HA 0.453 4.793 4.340 -0.000 0.000 0.267 327 Q C -0.533 175.554 176.000 0.145 0.000 1.035 327 Q CA -1.112 54.749 55.803 0.098 0.000 0.856 327 Q CB 1.511 30.303 28.738 0.091 0.000 1.337 327 Q HN -0.040 nan 8.270 nan 0.000 0.450 328 L N -0.126 121.155 121.223 0.096 0.000 2.439 328 L HA 0.743 5.083 4.340 -0.000 0.000 0.259 328 L C -0.567 176.303 176.870 0.000 0.000 1.129 328 L CA -0.700 54.198 54.840 0.096 0.000 0.803 328 L CB 0.713 42.792 42.059 0.035 0.000 1.161 328 L HN 0.484 nan 8.230 nan 0.000 0.462 329 V N -0.139 119.713 119.914 -0.104 0.000 2.656 329 V HA 0.593 4.713 4.120 -0.000 0.000 0.307 329 V C -0.446 175.367 176.094 -0.468 0.000 1.051 329 V CA -0.307 61.736 62.300 -0.429 0.000 0.893 329 V CB 1.735 33.027 31.823 -0.886 0.000 0.999 329 V HN 1.087 nan 8.190 nan 0.000 0.426 330 c N 3.572 121.835 118.600 -0.561 0.000 2.667 330 c HA 0.752 5.322 4.570 -0.000 0.000 0.323 330 c C -0.910 172.859 174.090 -0.535 0.000 1.214 330 c CA -0.857 55.247 56.329 -0.375 0.000 1.721 330 c CB 1.909 44.309 42.510 -0.183 0.000 2.275 330 c HN 0.868 nan 8.230 nan 0.000 0.491 331 W N 0.745 122.057 121.300 0.020 0.000 3.033 331 W HA 0.406 5.066 4.660 -0.000 0.000 0.336 331 W C -0.294 176.228 176.519 0.005 0.000 1.173 331 W CA -0.431 56.922 57.345 0.013 0.000 1.185 331 W CB 1.226 30.690 29.460 0.007 0.000 1.425 331 W HN 0.731 nan 8.180 nan 0.000 0.536 332 Q N 1.636 121.577 119.800 0.234 0.000 2.349 332 Q HA 0.300 4.640 4.340 -0.000 0.000 0.287 332 Q C 0.447 176.525 176.000 0.131 0.000 1.044 332 Q CA 0.187 56.069 55.803 0.131 0.000 0.918 332 Q CB 0.910 29.707 28.738 0.099 0.000 1.242 332 Q HN 0.462 nan 8.270 nan 0.000 0.405 333 A N 3.111 125.983 122.820 0.086 0.000 2.592 333 A HA 0.236 4.556 4.320 -0.000 0.000 0.250 333 A C 1.256 178.886 177.584 0.077 0.000 1.017 333 A CA 0.912 52.993 52.037 0.074 0.000 0.794 333 A CB -1.106 17.917 19.000 0.039 0.000 0.917 333 A HN 1.442 nan 8.150 nan 0.000 0.515 334 G N 1.830 110.688 108.800 0.097 0.000 2.184 334 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.264 334 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.264 334 G C 0.896 175.839 174.900 0.072 0.000 0.975 334 G CA 1.334 46.491 45.100 0.095 0.000 0.642 334 G HN 2.214 nan 8.290 nan 0.000 0.536 335 T N -1.357 113.227 114.554 0.051 0.000 3.145 335 T HA 0.405 4.755 4.350 -0.000 0.000 0.255 335 T C 0.901 175.454 174.700 -0.245 0.000 1.039 335 T CA 0.891 62.976 62.100 -0.024 0.000 0.928 335 T CB 0.169 69.058 68.868 0.036 0.000 1.029 335 T HN 0.386 nan 8.240 nan 0.000 0.554 336 T N 6.000 120.341 114.554 -0.356 0.000 2.822 336 T HA 0.128 4.478 4.350 -0.000 0.000 0.288 336 T C -2.079 171.951 174.700 -1.116 0.000 0.991 336 T CA -0.500 60.982 62.100 -1.030 0.000 1.176 336 T CB 0.596 68.719 68.868 -1.242 0.000 0.951 336 T HN 0.276 nan 8.240 nan 0.000 0.526 337 P HA 0.108 nan 4.420 nan 0.000 0.220 337 P C 0.293 177.413 177.300 -0.300 0.000 1.806 337 P CA -0.372 62.390 63.100 -0.563 0.000 0.976 337 P CB -0.303 31.132 31.700 -0.441 0.000 1.952 338 W N 2.303 123.533 121.300 -0.117 0.000 2.305 338 W HA -0.301 4.359 4.660 -0.000 0.000 0.308 338 W C 2.169 178.745 176.519 0.096 0.000 1.226 338 W CA 1.618 58.957 57.345 -0.011 0.000 1.253 338 W CB -1.542 27.898 29.460 -0.034 0.000 1.146 338 W HN 0.297 nan 8.180 nan 0.000 0.507 339 N N 1.645 120.501 118.700 0.260 0.000 2.364 339 N HA -0.206 4.533 4.740 -0.000 0.000 0.183 339 N C 1.421 176.990 175.510 0.098 0.000 1.022 339 N CA 2.029 55.169 53.050 0.150 0.000 0.883 339 N CB -1.035 37.473 38.487 0.035 0.000 0.965 339 N HN 0.446 nan 8.380 nan 0.000 0.438 340 I N -4.244 116.355 120.570 0.049 0.000 3.059 340 I HA 0.232 4.401 4.170 -0.000 0.000 0.270 340 I C -0.412 175.655 176.117 -0.082 0.000 1.238 340 I CA -0.129 61.135 61.300 -0.061 0.000 1.478 340 I CB -0.224 37.672 38.000 -0.173 0.000 1.097 340 I HN -0.158 nan 8.210 nan 0.000 0.455 341 F N 3.807 123.858 119.950 0.168 0.000 2.385 341 F HA 0.537 5.064 4.527 -0.000 0.000 0.336 341 F C -1.976 173.988 175.800 0.275 0.000 1.100 341 F CA -2.574 55.590 58.000 0.274 0.000 1.116 341 F CB 0.608 39.781 39.000 0.287 0.000 1.166 341 F HN -0.117 nan 8.300 nan 0.000 0.511 342 P HA 0.259 nan 4.420 nan 0.000 0.278 342 P C -0.877 176.675 177.300 0.421 0.000 1.258 342 P CA -0.324 62.990 63.100 0.357 0.000 0.811 342 P CB 1.735 33.590 31.700 0.259 0.000 1.063 343 V N -0.686 119.397 119.914 0.281 0.000 2.904 343 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 343 V C 0.103 176.326 176.094 0.216 0.000 1.067 343 V CA -0.629 61.830 62.300 0.265 0.000 1.044 343 V CB 0.482 32.404 31.823 0.164 0.000 1.050 343 V HN 0.313 nan 8.190 nan 0.000 0.475 344 I N 2.126 122.812 120.570 0.193 0.000 2.466 344 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 344 I C -0.205 175.936 176.117 0.039 0.000 1.026 344 I CA -0.178 61.175 61.300 0.089 0.000 1.078 344 I CB 2.109 40.136 38.000 0.046 0.000 1.249 344 I HN 0.700 nan 8.210 nan 0.000 0.429 345 S N 6.952 122.644 115.700 -0.013 0.000 2.473 345 S HA 0.649 5.119 4.470 -0.000 0.000 0.307 345 S C -0.511 174.013 174.600 -0.126 0.000 1.094 345 S CA -0.607 57.539 58.200 -0.090 0.000 1.070 345 S CB 1.378 64.520 63.200 -0.097 0.000 1.019 345 S HN 0.348 nan 8.310 nan 0.000 0.480 346 L N 3.664 124.743 121.223 -0.240 0.000 2.325 346 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 346 L C -1.314 175.323 176.870 -0.389 0.000 1.004 346 L CA -0.790 53.891 54.840 -0.265 0.000 0.823 346 L CB 0.760 42.641 42.059 -0.298 0.000 1.236 346 L HN 0.603 nan 8.230 nan 0.000 0.415 347 Y N 3.896 123.945 120.300 -0.420 0.000 2.313 347 Y HA 0.499 5.048 4.550 -0.000 0.000 0.332 347 Y C 0.130 175.734 175.900 -0.492 0.000 1.071 347 Y CA -0.236 57.582 58.100 -0.470 0.000 1.169 347 Y CB 1.114 39.341 38.460 -0.388 0.000 1.192 347 Y HN 0.369 nan 8.280 nan 0.000 0.487 348 L N 4.059 124.898 121.223 -0.639 0.000 2.333 348 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 348 L C -0.035 176.599 176.870 -0.393 0.000 1.010 348 L CA -1.138 53.342 54.840 -0.600 0.000 0.818 348 L CB 1.853 43.347 42.059 -0.942 0.000 1.306 348 L HN 0.604 nan 8.230 nan 0.000 0.430 349 M N 1.376 120.904 119.600 -0.120 0.000 2.248 349 M HA 0.242 4.722 4.480 -0.000 0.000 0.345 349 M C 0.403 176.814 176.300 0.185 0.000 1.243 349 M CA 0.290 55.616 55.300 0.043 0.000 1.090 349 M CB 0.713 33.358 32.600 0.076 0.000 1.683 349 M HN 0.700 nan 8.290 nan 0.000 0.450 350 G N 3.311 112.278 108.800 0.279 0.000 2.537 350 G HA2 0.244 4.204 3.960 -0.000 0.000 0.297 350 G HA3 0.244 4.204 3.960 -0.000 0.000 0.297 350 G C -0.047 175.027 174.900 0.290 0.000 1.310 350 G CA -0.440 44.922 45.100 0.437 0.000 1.027 350 G HN 0.908 nan 8.290 nan 0.000 0.505 351 E N -1.542 118.815 120.200 0.262 0.000 2.318 351 E HA 0.046 4.395 4.350 -0.000 0.000 0.193 351 E C 0.472 177.146 176.600 0.123 0.000 0.998 351 E CA -0.000 56.496 56.400 0.161 0.000 0.859 351 E CB 0.449 30.213 29.700 0.107 0.000 0.812 351 E HN 0.097 nan 8.360 nan 0.000 0.492 352 V N 2.213 122.213 119.914 0.144 0.000 2.546 352 V HA 0.043 4.163 4.120 -0.000 0.000 0.284 352 V C 0.467 176.628 176.094 0.112 0.000 1.050 352 V CA -0.384 61.983 62.300 0.112 0.000 0.981 352 V CB 1.516 33.410 31.823 0.118 0.000 0.990 352 V HN 0.093 nan 8.190 nan 0.000 0.474 353 T N 5.377 119.980 114.554 0.083 0.000 2.933 353 T HA -0.015 4.335 4.350 -0.000 0.000 0.306 353 T C 0.956 175.706 174.700 0.083 0.000 1.045 353 T CA 0.333 62.478 62.100 0.075 0.000 1.143 353 T CB -0.274 68.627 68.868 0.055 0.000 1.003 353 T HN 0.855 nan 8.240 nan 0.000 0.540 354 N N 1.154 119.903 118.700 0.081 0.000 2.714 354 N HA -0.176 4.564 4.740 -0.000 0.000 0.250 354 N C -0.167 175.409 175.510 0.110 0.000 1.117 354 N CA 0.913 54.013 53.050 0.083 0.000 0.719 354 N CB -0.676 37.850 38.487 0.066 0.000 1.081 354 N HN 0.783 nan 8.380 nan 0.000 0.557 355 Q N 0.088 119.971 119.800 0.140 0.000 2.375 355 Q HA 0.601 4.941 4.340 -0.000 0.000 0.271 355 Q C -0.670 175.467 176.000 0.228 0.000 1.074 355 Q CA -0.543 55.372 55.803 0.188 0.000 0.808 355 Q CB 1.739 30.601 28.738 0.206 0.000 1.327 355 Q HN 0.319 nan 8.270 nan 0.000 0.441 356 S N 1.613 117.474 115.700 0.268 0.000 2.685 356 S HA 0.864 5.334 4.470 -0.000 0.000 0.282 356 S C -1.021 173.781 174.600 0.338 0.000 1.159 356 S CA -0.728 57.627 58.200 0.258 0.000 0.833 356 S CB 1.255 64.558 63.200 0.173 0.000 1.151 356 S HN 0.586 nan 8.310 nan 0.000 0.485 357 F N -1.226 118.746 119.950 0.037 0.000 2.664 357 F HA 0.897 5.424 4.527 -0.000 0.000 0.317 357 F C -0.752 174.847 175.800 -0.335 0.000 1.108 357 F CA -1.296 56.574 58.000 -0.216 0.000 0.957 357 F CB 1.359 39.978 39.000 -0.636 0.000 1.365 357 F HN 0.967 nan 8.300 nan 0.000 0.475 358 R N 1.883 122.147 120.500 -0.393 0.000 2.807 358 R HA 0.853 5.192 4.340 -0.000 0.000 0.276 358 R C -1.566 174.468 176.300 -0.443 0.000 0.979 358 R CA -0.966 54.665 56.100 -0.783 0.000 0.928 358 R CB 2.530 31.978 30.300 -1.420 0.000 1.191 358 R HN 0.996 nan 8.270 nan 0.000 0.471 359 I N -0.880 119.386 120.570 -0.506 0.000 2.474 359 I HA 0.552 4.721 4.170 -0.000 0.000 0.294 359 I C -1.115 174.903 176.117 -0.166 0.000 1.005 359 I CA -0.731 60.340 61.300 -0.381 0.000 1.113 359 I CB 2.618 40.097 38.000 -0.867 0.000 1.289 359 I HN 0.528 nan 8.210 nan 0.000 0.436 360 T N 7.315 121.921 114.554 0.087 0.000 2.812 360 T HA 0.631 4.980 4.350 -0.000 0.000 0.282 360 T C -0.128 174.696 174.700 0.206 0.000 0.990 360 T CA -0.445 61.714 62.100 0.099 0.000 0.960 360 T CB 1.451 70.341 68.868 0.036 0.000 0.948 360 T HN 0.645 nan 8.240 nan 0.000 0.438 361 I N 0.794 121.476 120.570 0.186 0.000 2.750 361 I HA 0.743 4.913 4.170 -0.000 0.000 0.308 361 I C -0.881 175.332 176.117 0.159 0.000 1.016 361 I CA -1.367 60.023 61.300 0.150 0.000 1.098 361 I CB 1.257 39.383 38.000 0.210 0.000 1.279 361 I HN 0.410 nan 8.210 nan 0.000 0.454 362 L N 2.532 123.801 121.223 0.076 0.000 2.335 362 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 362 L C -1.585 175.172 176.870 -0.188 0.000 1.016 362 L CA -1.730 53.127 54.840 0.028 0.000 0.805 362 L CB 1.352 43.385 42.059 -0.043 0.000 1.311 362 L HN 0.423 nan 8.230 nan 0.000 0.456 363 P HA -0.138 nan 4.420 nan 0.000 0.222 363 P C 0.809 177.794 177.300 -0.525 0.000 1.147 363 P CA 1.000 63.503 63.100 -0.995 0.000 0.790 363 P CB 0.298 31.759 31.700 -0.399 0.000 0.780 364 Q N -0.366 119.147 119.800 -0.478 0.000 2.364 364 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 364 Q C 2.111 177.971 176.000 -0.233 0.000 0.977 364 Q CA 1.531 56.998 55.803 -0.561 0.000 0.885 364 Q CB -0.534 27.812 28.738 -0.653 0.000 0.941 364 Q HN 0.311 nan 8.270 nan 0.000 0.464 365 Q N -1.826 117.866 119.800 -0.179 0.000 2.287 365 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 365 Q C 1.338 177.357 176.000 0.032 0.000 0.946 365 Q CA 0.943 56.723 55.803 -0.039 0.000 0.868 365 Q CB -0.146 28.603 28.738 0.019 0.000 0.967 365 Q HN 0.671 nan 8.270 nan 0.000 0.516 366 Y N -1.120 119.197 120.300 0.028 0.000 2.529 366 Y HA 0.366 4.916 4.550 -0.000 0.000 0.290 366 Y C -0.177 175.722 175.900 -0.002 0.000 1.177 366 Y CA -0.167 57.928 58.100 -0.008 0.000 1.305 366 Y CB -0.158 38.293 38.460 -0.015 0.000 1.047 366 Y HN -0.154 nan 8.280 nan 0.000 0.522 367 L N 3.055 124.261 121.223 -0.029 0.000 2.276 367 L HA 0.431 4.770 4.340 -0.000 0.000 0.286 367 L C -0.016 176.984 176.870 0.217 0.000 1.024 367 L CA -0.666 54.215 54.840 0.069 0.000 0.826 367 L CB 1.378 43.315 42.059 -0.203 0.000 1.211 367 L HN 0.101 nan 8.230 nan 0.000 0.422 368 R N 5.210 125.860 120.500 0.250 0.000 2.234 368 R HA 0.346 4.686 4.340 -0.000 0.000 0.324 368 R C -2.432 174.045 176.300 0.295 0.000 1.054 368 R CA -1.523 54.717 56.100 0.234 0.000 0.912 368 R CB 1.053 31.431 30.300 0.130 0.000 1.030 368 R HN 0.222 nan 8.270 nan 0.000 0.455 369 P HA -0.052 nan 4.420 nan 0.000 0.267 369 P C -1.120 176.177 177.300 -0.005 0.000 1.205 369 P CA -0.059 63.075 63.100 0.057 0.000 0.765 369 P CB 0.898 32.645 31.700 0.077 0.000 0.828 370 V N 0.015 119.882 119.914 -0.079 0.000 3.049 370 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 370 V C -0.462 175.593 176.094 -0.065 0.000 1.148 370 V CA -1.380 60.896 62.300 -0.039 0.000 0.990 370 V CB 2.155 33.976 31.823 -0.005 0.000 1.039 370 V HN 0.231 nan 8.190 nan 0.000 0.430 371 E N 1.651 121.830 120.200 -0.036 0.000 2.331 371 E HA 0.344 4.694 4.350 -0.000 0.000 0.272 371 E C -0.544 176.035 176.600 -0.036 0.000 1.036 371 E CA 0.074 56.453 56.400 -0.034 0.000 0.864 371 E CB 1.239 30.928 29.700 -0.019 0.000 1.035 371 E HN 0.933 nan 8.360 nan 0.000 0.408 372 D N 2.075 122.452 120.400 -0.040 0.000 2.339 372 D HA 0.016 4.656 4.640 -0.000 0.000 0.245 372 D C 0.806 177.091 176.300 -0.026 0.000 1.115 372 D CA -0.217 53.761 54.000 -0.037 0.000 0.917 372 D CB 1.176 41.952 40.800 -0.041 0.000 1.192 372 D HN 0.258 nan 8.370 nan 0.000 0.428 373 V N 2.553 122.454 119.914 -0.022 0.000 2.568 373 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 373 V C 1.880 177.965 176.094 -0.015 0.000 1.072 373 V CA 2.192 64.482 62.300 -0.016 0.000 1.084 373 V CB -0.873 30.942 31.823 -0.013 0.000 0.676 373 V HN 0.679 nan 8.190 nan 0.000 0.469 374 A N -1.746 121.064 122.820 -0.018 0.000 2.308 374 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 374 A C 1.335 178.910 177.584 -0.015 0.000 1.216 374 A CA 0.837 52.865 52.037 -0.015 0.000 0.864 374 A CB -0.228 18.763 19.000 -0.016 0.000 0.902 374 A HN 0.484 nan 8.150 nan 0.000 0.499 375 T N 1.028 115.571 114.554 -0.017 0.000 4.093 375 T HA -0.224 4.126 4.350 -0.000 0.000 0.334 375 T C 0.809 175.500 174.700 -0.015 0.000 0.773 375 T CA 0.852 62.943 62.100 -0.016 0.000 1.900 375 T CB -2.614 66.246 68.868 -0.013 0.000 1.911 375 T HN 1.281 nan 8.240 nan 0.000 0.844 376 S N 0.518 116.208 115.700 -0.016 0.000 2.650 376 S HA 0.124 4.594 4.470 -0.000 0.000 0.251 376 S C 1.108 175.700 174.600 -0.012 0.000 1.325 376 S CA -0.236 57.956 58.200 -0.014 0.000 0.967 376 S CB 0.494 63.685 63.200 -0.015 0.000 1.000 376 S HN 0.570 nan 8.310 nan 0.000 0.584 377 Q N -0.017 119.779 119.800 -0.007 0.000 2.320 377 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 377 Q C -0.676 175.328 176.000 0.006 0.000 0.910 377 Q CA -0.187 55.614 55.803 -0.004 0.000 0.946 377 Q CB -0.060 28.676 28.738 -0.003 0.000 1.062 377 Q HN 0.576 nan 8.270 nan 0.000 0.503 378 D N 1.521 121.924 120.400 0.005 0.000 2.368 378 D HA 0.044 4.684 4.640 -0.000 0.000 0.240 378 D C -0.467 175.841 176.300 0.013 0.000 1.169 378 D CA 0.408 54.421 54.000 0.022 0.000 0.906 378 D CB 0.627 41.428 40.800 0.001 0.000 1.187 378 D HN -0.078 nan 8.370 nan 0.000 0.435 379 D N 0.539 120.976 120.400 0.061 0.000 2.329 379 D HA 0.273 4.913 4.640 -0.000 0.000 0.232 379 D C -0.510 175.742 176.300 -0.080 0.000 1.088 379 D CA -0.215 53.787 54.000 0.004 0.000 0.835 379 D CB 0.591 41.490 40.800 0.165 0.000 1.078 379 D HN 0.178 nan 8.370 nan 0.000 0.495 380 c N 2.642 121.026 118.600 -0.359 0.000 2.562 380 c HA 0.737 5.306 4.570 -0.000 0.000 0.332 380 c C -0.674 173.028 174.090 -0.646 0.000 1.201 380 c CA -0.796 55.340 56.329 -0.321 0.000 1.803 380 c CB 0.358 42.774 42.510 -0.157 0.000 2.328 380 c HN 0.551 nan 8.230 nan 0.000 0.500 381 Y N -0.586 119.766 120.300 0.088 0.000 2.625 381 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 381 Y C -0.191 175.802 175.900 0.156 0.000 1.123 381 Y CA -1.081 57.097 58.100 0.130 0.000 1.046 381 Y CB 1.151 39.713 38.460 0.171 0.000 1.299 381 Y HN 0.454 nan 8.280 nan 0.000 0.464 382 K N 0.744 121.338 120.400 0.324 0.000 2.318 382 K HA 0.432 4.752 4.320 -0.000 0.000 0.249 382 K C -1.609 175.111 176.600 0.200 0.000 0.942 382 K CA -0.955 55.471 56.287 0.233 0.000 0.808 382 K CB 1.993 34.568 32.500 0.125 0.000 1.189 382 K HN 0.531 nan 8.250 nan 0.000 0.428 383 F N 2.131 121.935 119.950 -0.243 0.000 2.494 383 F HA 0.165 4.692 4.527 -0.000 0.000 0.369 383 F C 0.421 176.176 175.800 -0.076 0.000 1.098 383 F CA -0.542 57.256 58.000 -0.338 0.000 1.154 383 F CB 0.433 38.868 39.000 -0.941 0.000 1.103 383 F HN 0.604 nan 8.300 nan 0.000 0.549 384 A N 8.047 130.709 122.820 -0.263 0.000 2.797 384 A HA 0.402 4.722 4.320 -0.000 0.000 0.287 384 A C 0.059 177.434 177.584 -0.348 0.000 1.369 384 A CA -0.206 51.703 52.037 -0.213 0.000 0.968 384 A CB -1.141 17.837 19.000 -0.037 0.000 1.069 384 A HN 0.625 nan 8.150 nan 0.000 0.571 385 I N 1.098 121.233 120.570 -0.724 0.000 2.466 385 I HA 0.384 4.553 4.170 -0.000 0.000 0.289 385 I C -0.079 175.954 176.117 -0.141 0.000 1.026 385 I CA -0.353 60.668 61.300 -0.465 0.000 1.078 385 I CB 2.302 39.920 38.000 -0.637 0.000 1.249 385 I HN 0.321 nan 8.210 nan 0.000 0.429 386 S N 4.330 119.965 115.700 -0.108 0.000 2.661 386 S HA 0.469 4.939 4.470 -0.000 0.000 0.285 386 S C -0.891 173.287 174.600 -0.703 0.000 1.138 386 S CA -0.912 57.071 58.200 -0.363 0.000 0.855 386 S CB 2.033 65.094 63.200 -0.231 0.000 1.136 386 S HN 0.639 nan 8.310 nan 0.000 0.484 387 Q N 0.442 119.565 119.800 -1.129 0.000 2.340 387 Q HA 0.530 4.869 4.340 -0.000 0.000 0.249 387 Q C -0.646 175.157 176.000 -0.328 0.000 0.957 387 Q CA -0.148 55.174 55.803 -0.801 0.000 0.882 387 Q CB 0.949 29.256 28.738 -0.718 0.000 1.235 387 Q HN 0.764 nan 8.270 nan 0.000 0.439 388 S N 0.695 116.282 115.700 -0.188 0.000 2.548 388 S HA 0.414 4.884 4.470 -0.000 0.000 0.286 388 S C -0.233 174.305 174.600 -0.103 0.000 1.098 388 S CA -0.194 57.928 58.200 -0.129 0.000 0.930 388 S CB 1.604 64.735 63.200 -0.115 0.000 1.070 388 S HN 0.699 nan 8.310 nan 0.000 0.480 389 S N 0.831 116.466 115.700 -0.107 0.000 2.603 389 S HA 0.150 4.620 4.470 -0.000 0.000 0.232 389 S C 0.673 175.166 174.600 -0.177 0.000 1.016 389 S CA 0.398 58.530 58.200 -0.114 0.000 0.976 389 S CB -0.090 63.070 63.200 -0.066 0.000 0.921 389 S HN 0.903 nan 8.310 nan 0.000 0.516 390 T N -1.492 112.957 114.554 -0.176 0.000 3.331 390 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 390 T C 0.833 175.392 174.700 -0.235 0.000 1.010 390 T CA 0.035 62.016 62.100 -0.200 0.000 0.928 390 T CB 0.011 68.792 68.868 -0.145 0.000 1.154 390 T HN 1.269 nan 8.240 nan 0.000 0.516 391 G N 1.073 109.725 108.800 -0.246 0.000 2.631 391 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.504 391 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.504 391 G C -0.456 174.373 174.900 -0.118 0.000 1.306 391 G CA -0.674 44.311 45.100 -0.191 0.000 0.897 391 G HN 0.481 nan 8.290 nan 0.000 0.520 392 T N 0.060 114.573 114.554 -0.067 0.000 2.884 392 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 392 T C 0.337 174.998 174.700 -0.065 0.000 0.998 392 T CA 0.170 62.247 62.100 -0.039 0.000 1.124 392 T CB 1.304 70.171 68.868 -0.002 0.000 0.931 392 T HN 1.128 nan 8.240 nan 0.000 0.531 393 V N 5.244 125.126 119.914 -0.054 0.000 2.409 393 V HA 0.301 4.420 4.120 -0.000 0.000 0.290 393 V C 0.020 176.109 176.094 -0.008 0.000 1.017 393 V CA -0.662 61.609 62.300 -0.049 0.000 0.841 393 V CB 1.351 33.135 31.823 -0.066 0.000 1.003 393 V HN 0.904 nan 8.190 nan 0.000 0.426 394 M N 4.633 124.246 119.600 0.023 0.000 2.725 394 M HA 0.345 4.825 4.480 -0.000 0.000 0.322 394 M C 1.020 177.368 176.300 0.081 0.000 1.393 394 M CA 0.138 55.472 55.300 0.058 0.000 1.452 394 M CB 0.410 33.062 32.600 0.086 0.000 1.242 394 M HN 0.779 nan 8.290 nan 0.000 0.487 395 G N 0.983 109.820 108.800 0.062 0.000 2.508 395 G HA2 0.448 4.407 3.960 -0.000 0.000 0.278 395 G HA3 0.448 4.407 3.960 -0.000 0.000 0.278 395 G C 0.907 175.866 174.900 0.097 0.000 1.389 395 G CA 0.005 45.145 45.100 0.068 0.000 1.050 395 G HN 0.714 nan 8.290 nan 0.000 0.522 396 A N -1.364 121.518 122.820 0.103 0.000 1.948 396 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 396 A C 2.589 180.250 177.584 0.129 0.000 1.177 396 A CA 2.209 54.328 52.037 0.136 0.000 0.636 396 A CB -0.827 18.299 19.000 0.210 0.000 0.815 396 A HN 0.572 nan 8.150 nan 0.000 0.449 397 V N 0.578 120.559 119.914 0.111 0.000 2.250 397 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 397 V C 2.437 178.602 176.094 0.118 0.000 1.060 397 V CA 2.192 64.554 62.300 0.103 0.000 1.030 397 V CB -0.696 31.176 31.823 0.080 0.000 0.643 397 V HN 0.567 nan 8.190 nan 0.000 0.445 398 I N -0.840 119.815 120.570 0.142 0.000 2.286 398 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 398 I C 2.428 178.723 176.117 0.297 0.000 1.104 398 I CA 1.690 63.121 61.300 0.218 0.000 1.397 398 I CB -1.086 37.034 38.000 0.201 0.000 1.072 398 I HN 0.316 nan 8.210 nan 0.000 0.417 399 M N 0.200 119.938 119.600 0.229 0.000 2.279 399 M HA -0.182 4.297 4.480 -0.000 0.000 0.264 399 M C 1.887 178.264 176.300 0.128 0.000 1.062 399 M CA 1.402 56.836 55.300 0.224 0.000 1.099 399 M CB -0.533 32.142 32.600 0.125 0.000 1.394 399 M HN 0.223 nan 8.290 nan 0.000 0.426 400 E N 0.125 120.359 120.200 0.057 0.000 2.333 400 E HA -0.118 4.232 4.350 -0.000 0.000 0.198 400 E C 1.976 178.532 176.600 -0.074 0.000 1.007 400 E CA 0.844 57.236 56.400 -0.014 0.000 0.845 400 E CB -0.163 29.547 29.700 0.017 0.000 0.766 400 E HN 0.633 nan 8.360 nan 0.000 0.507 401 G N -0.246 108.432 108.800 -0.203 0.000 2.777 401 G HA2 0.075 4.035 3.960 -0.000 0.000 0.211 401 G HA3 0.075 4.035 3.960 -0.000 0.000 0.211 401 G C 0.150 174.410 174.900 -1.066 0.000 1.149 401 G CA -0.006 44.686 45.100 -0.680 0.000 0.785 401 G HN -0.004 nan 8.290 nan 0.000 0.536 402 F N -2.456 117.527 119.950 0.056 0.000 2.629 402 F HA 0.492 5.019 4.527 -0.000 0.000 0.316 402 F C -1.037 174.815 175.800 0.088 0.000 1.081 402 F CA -1.883 56.163 58.000 0.076 0.000 0.954 402 F CB 1.288 40.375 39.000 0.145 0.000 1.337 402 F HN -0.123 nan 8.300 nan 0.000 0.474 403 Y N 2.104 122.474 120.300 0.116 0.000 2.341 403 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 403 Y C -1.010 174.759 175.900 -0.217 0.000 0.997 403 Y CA -1.596 56.477 58.100 -0.045 0.000 1.149 403 Y CB 0.758 39.194 38.460 -0.040 0.000 1.171 403 Y HN 0.311 nan 8.280 nan 0.000 0.494 404 V N 7.412 127.046 119.914 -0.467 0.000 2.384 404 V HA 0.368 4.488 4.120 -0.000 0.000 0.287 404 V C -0.592 174.925 176.094 -0.961 0.000 1.020 404 V CA -1.008 60.782 62.300 -0.850 0.000 0.850 404 V CB 1.331 32.699 31.823 -0.759 0.000 0.987 404 V HN 0.546 nan 8.190 nan 0.000 0.436 405 V N 5.605 124.876 119.914 -1.072 0.000 2.350 405 V HA 0.403 4.523 4.120 -0.000 0.000 0.276 405 V C -0.384 175.200 176.094 -0.850 0.000 1.028 405 V CA -0.289 61.511 62.300 -0.834 0.000 0.860 405 V CB 0.929 32.370 31.823 -0.637 0.000 0.990 405 V HN 0.716 nan 8.190 nan 0.000 0.453 406 F N 2.837 122.264 119.950 -0.872 0.000 2.499 406 F HA 0.268 4.795 4.527 -0.000 0.000 0.353 406 F C 0.910 176.351 175.800 -0.598 0.000 1.196 406 F CA -0.406 57.032 58.000 -0.936 0.000 1.244 406 F CB 0.401 38.303 39.000 -1.830 0.000 1.577 406 F HN 0.432 nan 8.300 nan 0.000 0.614 407 D N 3.094 123.379 120.400 -0.193 0.000 2.551 407 D HA 0.065 4.705 4.640 -0.000 0.000 0.223 407 D C 1.475 177.802 176.300 0.045 0.000 1.144 407 D CA 0.186 54.150 54.000 -0.060 0.000 1.025 407 D CB 0.224 41.004 40.800 -0.033 0.000 1.085 407 D HN 0.461 nan 8.370 nan 0.000 0.506 408 R N 1.560 122.118 120.500 0.097 0.000 2.091 408 R HA -0.157 4.182 4.340 -0.000 0.000 0.238 408 R C 2.078 178.492 176.300 0.191 0.000 1.136 408 R CA 1.520 57.766 56.100 0.244 0.000 0.959 408 R CB -0.098 30.369 30.300 0.279 0.000 0.856 408 R HN 0.362 nan 8.270 nan 0.000 0.437 409 A N 1.183 124.083 122.820 0.133 0.000 1.940 409 A HA -0.160 4.159 4.320 -0.000 0.000 0.219 409 A C 1.736 179.353 177.584 0.055 0.000 1.176 409 A CA 1.326 53.420 52.037 0.095 0.000 0.631 409 A CB -0.205 18.838 19.000 0.073 0.000 0.814 409 A HN 0.248 nan 8.150 nan 0.000 0.446 410 R N -1.517 118.999 120.500 0.025 0.000 2.507 410 R HA 0.211 4.551 4.340 -0.000 0.000 0.298 410 R C -0.056 176.252 176.300 0.014 0.000 0.999 410 R CA 0.106 56.199 56.100 -0.012 0.000 1.082 410 R CB 0.077 30.322 30.300 -0.092 0.000 1.246 410 R HN 0.467 nan 8.270 nan 0.000 0.553 411 K N 2.180 122.623 120.400 0.071 0.000 3.451 411 K HA -0.241 4.079 4.320 -0.000 0.000 0.273 411 K C -1.053 175.612 176.600 0.107 0.000 0.944 411 K CA 0.854 57.205 56.287 0.106 0.000 0.734 411 K CB -0.641 31.900 32.500 0.068 0.000 1.437 411 K HN 0.471 nan 8.250 nan 0.000 0.454 412 R N -0.075 120.489 120.500 0.108 0.000 2.710 412 R HA 0.603 4.943 4.340 -0.000 0.000 0.270 412 R C -0.983 175.385 176.300 0.113 0.000 1.021 412 R CA -1.151 55.028 56.100 0.132 0.000 0.889 412 R CB 1.103 31.458 30.300 0.092 0.000 1.243 412 R HN 0.074 nan 8.270 nan 0.000 0.464 413 I N 1.249 121.884 120.570 0.109 0.000 2.436 413 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 413 I C 0.086 176.089 176.117 -0.191 0.000 1.010 413 I CA -0.911 60.276 61.300 -0.189 0.000 1.098 413 I CB 2.267 40.082 38.000 -0.309 0.000 1.266 413 I HN 0.874 nan 8.210 nan 0.000 0.434 414 G N 5.255 113.690 108.800 -0.608 0.000 2.389 414 G HA2 0.718 4.678 3.960 -0.000 0.000 0.328 414 G HA3 0.718 4.678 3.960 -0.000 0.000 0.328 414 G C -1.303 173.051 174.900 -0.910 0.000 1.133 414 G CA -0.213 44.261 45.100 -1.043 0.000 0.891 414 G HN 0.330 nan 8.290 nan 0.000 0.485 415 F N 0.330 119.926 119.950 -0.590 0.000 2.540 415 F HA 0.731 5.258 4.527 -0.000 0.000 0.317 415 F C 0.373 176.018 175.800 -0.258 0.000 1.104 415 F CA -0.585 57.189 58.000 -0.376 0.000 0.913 415 F CB 2.749 41.560 39.000 -0.315 0.000 1.170 415 F HN 0.719 nan 8.300 nan 0.000 0.450 416 A N 1.574 124.441 122.820 0.078 0.000 2.572 416 A HA 0.737 5.057 4.320 -0.000 0.000 0.295 416 A C -1.399 176.411 177.584 0.377 0.000 1.072 416 A CA -0.846 51.292 52.037 0.168 0.000 0.691 416 A CB 1.150 20.110 19.000 -0.067 0.000 1.291 416 A HN 0.465 nan 8.150 nan 0.000 0.404 417 V N 1.771 121.886 119.914 0.334 0.000 2.557 417 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 417 V C 1.226 177.422 176.094 0.170 0.000 1.026 417 V CA 0.534 62.937 62.300 0.172 0.000 1.137 417 V CB 1.067 32.922 31.823 0.054 0.000 0.917 417 V HN 0.931 nan 8.190 nan 0.000 0.484 418 S N 4.099 119.830 115.700 0.053 0.000 2.548 418 S HA 0.385 4.855 4.470 -0.000 0.000 0.277 418 S C 1.264 175.966 174.600 0.170 0.000 1.315 418 S CA -0.149 58.127 58.200 0.127 0.000 1.050 418 S CB 1.264 64.503 63.200 0.065 0.000 0.918 418 S HN 0.994 nan 8.310 nan 0.000 0.497 419 A N 3.113 125.989 122.820 0.093 0.000 2.172 419 A HA 0.008 4.327 4.320 -0.000 0.000 0.216 419 A C 1.723 179.328 177.584 0.034 0.000 1.154 419 A CA 1.071 53.139 52.037 0.052 0.000 0.701 419 A CB -1.031 17.959 19.000 -0.018 0.000 0.789 419 A HN 1.240 nan 8.150 nan 0.000 0.465 420 c N -0.926 117.696 118.600 0.036 0.000 2.976 420 c HA 0.391 4.960 4.570 -0.000 0.000 0.274 420 c C 0.673 174.762 174.090 -0.002 0.000 1.487 420 c CA -0.398 55.928 56.329 -0.005 0.000 1.789 420 c CB -1.880 40.614 42.510 -0.026 0.000 2.771 420 c HN 0.645 nan 8.230 nan 0.000 0.551 421 H N 0.475 119.516 119.070 -0.048 0.000 2.652 421 H HA 0.542 5.098 4.556 -0.000 0.000 0.349 421 H C -0.774 174.550 175.328 -0.008 0.000 1.099 421 H CA -0.130 55.871 56.048 -0.079 0.000 1.417 421 H CB 1.020 30.680 29.762 -0.170 0.000 1.457 421 H HN 0.172 nan 8.280 nan 0.000 0.568 422 V N 6.223 126.052 119.914 -0.141 0.000 2.583 422 V HA 0.187 4.306 4.120 -0.000 0.000 0.287 422 V C 0.637 176.583 176.094 -0.247 0.000 1.051 422 V CA -0.016 62.134 62.300 -0.250 0.000 1.010 422 V CB 0.470 32.170 31.823 -0.205 0.000 0.988 422 V HN 1.056 nan 8.190 nan 0.000 0.478 423 H N 2.456 121.282 119.070 -0.408 0.000 3.054 423 H HA 0.654 5.210 4.556 -0.000 0.000 0.271 423 H C -1.519 173.601 175.328 -0.346 0.000 1.551 423 H CA -0.811 55.024 56.048 -0.356 0.000 1.196 423 H CB 1.630 31.242 29.762 -0.249 0.000 1.867 423 H HN 0.636 nan 8.280 nan 0.000 0.637 424 D N -1.202 119.097 120.400 -0.167 0.000 2.727 424 D HA 0.100 4.740 4.640 -0.000 0.000 0.264 424 D C 1.005 177.264 176.300 -0.069 0.000 1.101 424 D CA -0.566 53.318 54.000 -0.194 0.000 1.122 424 D CB 0.909 41.640 40.800 -0.116 0.000 1.390 424 D HN 0.561 nan 8.370 nan 0.000 0.606 425 E N -0.191 119.846 120.200 -0.272 0.000 2.418 425 E HA -0.065 4.284 4.350 -0.000 0.000 0.197 425 E C 0.953 177.274 176.600 -0.464 0.000 1.026 425 E CA 0.824 56.979 56.400 -0.408 0.000 0.862 425 E CB -0.538 28.791 29.700 -0.619 0.000 0.799 425 E HN 0.587 nan 8.360 nan 0.000 0.518 426 F N 0.659 120.646 119.950 0.060 0.000 2.622 426 F HA 0.326 4.853 4.527 -0.000 0.000 0.288 426 F C 1.346 177.178 175.800 0.054 0.000 1.120 426 F CA -0.156 57.877 58.000 0.055 0.000 1.423 426 F CB 0.467 39.501 39.000 0.057 0.000 1.127 426 F HN -0.219 nan 8.300 nan 0.000 0.588 427 R N -0.826 119.797 120.500 0.205 0.000 2.808 427 R HA 0.596 4.936 4.340 -0.000 0.000 0.272 427 R C -0.957 175.395 176.300 0.087 0.000 0.995 427 R CA -0.633 55.548 56.100 0.135 0.000 0.917 427 R CB 2.206 32.590 30.300 0.140 0.000 1.217 427 R HN -0.180 nan 8.270 nan 0.000 0.471 428 T N -0.303 114.278 114.554 0.045 0.000 2.883 428 T HA 0.656 5.006 4.350 -0.000 0.000 0.301 428 T C -0.900 173.801 174.700 0.002 0.000 1.158 428 T CA -0.413 61.703 62.100 0.026 0.000 1.007 428 T CB 1.605 70.409 68.868 -0.106 0.000 1.186 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.603 124.343 122.820 -0.133 0.000 2.386 429 A HA 0.829 5.149 4.320 -0.000 0.000 0.246 429 A C 0.375 177.856 177.584 -0.171 0.000 1.089 429 A CA 0.155 52.011 52.037 -0.302 0.000 0.790 429 A CB -0.288 18.213 19.000 -0.832 0.000 1.042 429 A HN 1.578 nan 8.150 nan 0.000 0.497 430 A N -0.627 122.205 122.820 0.019 0.000 2.606 430 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 430 A C -1.405 176.288 177.584 0.181 0.000 1.082 430 A CA -0.374 51.712 52.037 0.082 0.000 0.685 430 A CB 1.339 20.362 19.000 0.037 0.000 1.284 430 A HN 1.446 nan 8.150 nan 0.000 0.408 431 V N 1.772 121.761 119.914 0.126 0.000 2.488 431 V HA 0.505 4.625 4.120 -0.000 0.000 0.293 431 V C -0.680 175.378 176.094 -0.060 0.000 1.027 431 V CA -0.299 62.035 62.300 0.057 0.000 0.862 431 V CB 1.155 33.078 31.823 0.167 0.000 1.008 431 V HN 0.934 nan 8.190 nan 0.000 0.428 432 E N 2.621 122.689 120.200 -0.220 0.000 2.343 432 E HA 0.882 5.232 4.350 -0.000 0.000 0.270 432 E C -0.073 176.140 176.600 -0.645 0.000 0.895 432 E CA -0.848 55.367 56.400 -0.309 0.000 0.767 432 E CB 3.103 32.756 29.700 -0.078 0.000 1.248 432 E HN 0.828 nan 8.360 nan 0.000 0.440 433 G N 1.346 109.617 108.800 -0.882 0.000 2.441 433 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 433 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 433 G C -3.002 171.544 174.900 -0.589 0.000 1.393 433 G CA -0.744 43.653 45.100 -1.170 0.000 0.796 433 G HN 0.386 nan 8.290 nan 0.000 0.494 434 P HA 0.807 nan 4.420 nan 0.000 0.285 434 P C -1.596 175.361 177.300 -0.571 0.000 1.285 434 P CA -0.661 62.232 63.100 -0.345 0.000 0.854 434 P CB 1.751 33.532 31.700 0.135 0.000 1.180 435 F N -1.407 118.568 119.950 0.042 0.000 2.563 435 F HA 0.313 4.840 4.527 -0.000 0.000 0.316 435 F C 0.068 175.910 175.800 0.071 0.000 1.076 435 F CA -1.125 56.915 58.000 0.067 0.000 0.921 435 F CB 1.971 41.043 39.000 0.119 0.000 1.209 435 F HN -0.102 nan 8.300 nan 0.000 0.462 436 V N 2.112 122.162 119.914 0.226 0.000 2.427 436 V HA 0.370 4.489 4.120 -0.000 0.000 0.268 436 V C -0.281 175.887 176.094 0.123 0.000 1.046 436 V CA 0.005 62.391 62.300 0.143 0.000 0.970 436 V CB 0.672 32.553 31.823 0.098 0.000 1.001 436 V HN 0.813 nan 8.190 nan 0.000 0.476 437 T N 6.730 121.346 114.554 0.105 0.000 2.881 437 T HA 0.594 4.944 4.350 -0.000 0.000 0.291 437 T C -0.370 174.360 174.700 0.049 0.000 0.990 437 T CA -0.441 61.696 62.100 0.060 0.000 0.976 437 T CB 1.189 70.091 68.868 0.057 0.000 0.970 437 T HN 0.307 nan 8.240 nan 0.000 0.438 438 L N 1.999 123.239 121.223 0.029 0.000 2.375 438 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 438 L C 0.261 177.142 176.870 0.019 0.000 1.058 438 L CA -0.897 53.959 54.840 0.026 0.000 0.803 438 L CB 0.466 42.536 42.059 0.018 0.000 1.212 438 L HN 0.671 nan 8.230 nan 0.000 0.451 439 D N 1.456 121.868 120.400 0.021 0.000 2.701 439 D HA -0.229 4.410 4.640 -0.000 0.000 0.235 439 D C 1.069 177.381 176.300 0.021 0.000 1.155 439 D CA 0.811 54.822 54.000 0.017 0.000 0.649 439 D CB -0.446 40.358 40.800 0.007 0.000 1.050 439 D HN 0.601 nan 8.370 nan 0.000 0.425 440 M N -0.483 119.136 119.600 0.032 0.000 2.296 440 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 440 M C 2.032 178.359 176.300 0.044 0.000 1.064 440 M CA 1.215 56.538 55.300 0.039 0.000 1.109 440 M CB -0.045 32.586 32.600 0.051 0.000 1.396 440 M HN 0.058 nan 8.290 nan 0.000 0.430 441 E N 0.446 120.670 120.200 0.041 0.000 2.204 441 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 441 E C 1.118 177.740 176.600 0.037 0.000 0.990 441 E CA 0.760 57.184 56.400 0.041 0.000 0.821 441 E CB -0.049 29.670 29.700 0.032 0.000 0.750 441 E HN 0.491 nan 8.360 nan 0.000 0.477 442 D N -0.157 120.259 120.400 0.028 0.000 2.348 442 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 442 D C 1.438 177.757 176.300 0.033 0.000 0.970 442 D CA 0.465 54.477 54.000 0.021 0.000 0.889 442 D CB -0.012 40.792 40.800 0.007 0.000 0.912 442 D HN 0.255 nan 8.370 nan 0.000 0.524 443 c N 0.849 119.475 118.600 0.044 0.000 2.481 443 c HA 0.169 4.739 4.570 -0.000 0.000 0.275 443 c C 1.660 175.812 174.090 0.102 0.000 1.419 443 c CA -0.335 56.030 56.329 0.059 0.000 1.773 443 c CB -0.916 41.635 42.510 0.068 0.000 1.862 443 c HN 0.199 nan 8.230 nan 0.000 0.530 444 G N -1.012 107.851 108.800 0.104 0.000 2.467 444 G HA2 0.394 4.354 3.960 -0.000 0.000 0.257 444 G HA3 0.394 4.354 3.960 -0.000 0.000 0.257 444 G C -1.028 173.981 174.900 0.182 0.000 1.227 444 G CA 0.039 45.225 45.100 0.143 0.000 0.835 444 G HN 0.383 nan 8.290 nan 0.000 0.556 445 Y N 2.178 122.540 120.300 0.103 0.000 2.334 445 Y HA 0.415 4.964 4.550 -0.000 0.000 0.328 445 Y C 0.266 176.224 175.900 0.097 0.000 1.130 445 Y CA -0.935 57.234 58.100 0.115 0.000 1.163 445 Y CB 1.026 39.600 38.460 0.190 0.000 1.207 445 Y HN 0.491 nan 8.280 nan 0.000 0.471 446 N N 0.000 118.321 118.700 -0.631 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.776 53.050 -0.457 0.000 0.885 446 N CB 0.000 38.331 38.487 -0.259 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667