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 1w9v_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQT 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.589 177.584 0.008 0.000 1.274 39 A CA 0.000 52.042 52.037 0.009 0.000 0.836 39 A CB 0.000 19.007 19.000 0.012 0.000 0.831 40 S N -0.045 115.663 115.700 0.014 0.000 2.565 40 S HA 0.602 5.072 4.470 0.000 0.000 0.274 40 S C -0.337 174.268 174.600 0.009 0.000 1.144 40 S CA 0.298 58.503 58.200 0.008 0.000 0.849 40 S CB 0.973 64.178 63.200 0.008 0.000 1.103 40 S HN 1.806 nan 8.310 nan 0.000 0.455 41 S N 1.072 116.767 115.700 -0.009 0.000 2.632 41 S HA 0.943 5.413 4.470 0.000 0.000 0.267 41 S C 0.679 175.249 174.600 -0.050 0.000 1.276 41 S CA 0.080 58.265 58.200 -0.025 0.000 0.998 41 S CB 0.619 63.794 63.200 -0.041 0.000 0.953 41 S HN 2.309 nan 8.310 nan 0.000 0.547 42 G N -0.179 108.567 108.800 -0.090 0.000 2.323 42 G HA2 0.363 4.323 3.960 0.000 0.000 0.291 42 G HA3 0.363 4.323 3.960 0.000 0.000 0.291 42 G C -1.892 172.905 174.900 -0.172 0.000 1.278 42 G CA -0.992 44.010 45.100 -0.162 0.000 0.860 42 G HN 0.615 nan 8.290 nan 0.000 0.504 43 Y N 0.926 121.271 120.300 0.075 0.000 2.326 43 Y HA 0.613 5.163 4.550 0.000 0.000 0.333 43 Y C 1.487 177.329 175.900 -0.097 0.000 1.240 43 Y CA 0.019 58.128 58.100 0.016 0.000 1.365 43 Y CB 0.736 39.256 38.460 0.100 0.000 1.289 43 Y HN 0.293 nan 8.280 nan 0.000 0.548 44 R N 0.503 120.990 120.500 -0.022 0.000 2.604 44 R HA 0.565 4.906 4.340 0.000 0.000 0.287 44 R C -0.764 175.391 176.300 -0.242 0.000 0.970 44 R CA -0.908 55.071 56.100 -0.202 0.000 0.946 44 R CB 1.719 31.784 30.300 -0.392 0.000 1.127 44 R HN 0.532 nan 8.270 nan 0.000 0.473 45 S N 1.948 117.466 115.700 -0.304 0.000 2.667 45 S HA 0.354 4.824 4.470 0.000 0.000 0.304 45 S C -0.828 173.829 174.600 0.095 0.000 1.135 45 S CA -0.616 57.515 58.200 -0.116 0.000 1.125 45 S CB 0.610 63.609 63.200 -0.336 0.000 0.996 45 S HN 0.316 nan 8.310 nan 0.000 0.474 46 V N 4.790 124.795 119.914 0.152 0.000 2.581 46 V HA 0.791 4.911 4.120 0.000 0.000 0.303 46 V C -0.192 176.115 176.094 0.355 0.000 1.041 46 V CA -0.681 61.746 62.300 0.212 0.000 0.907 46 V CB 1.688 33.579 31.823 0.114 0.000 0.994 46 V HN 0.585 nan 8.190 nan 0.000 0.442 47 V N 4.442 124.543 119.914 0.311 0.000 2.932 47 V HA 0.568 4.688 4.120 0.000 0.000 0.307 47 V C -1.779 174.483 176.094 0.280 0.000 1.147 47 V CA -0.525 62.019 62.300 0.407 0.000 0.951 47 V CB 2.335 34.402 31.823 0.406 0.000 1.031 47 V HN 0.744 nan 8.190 nan 0.000 0.426 48 Y N 5.240 125.751 120.300 0.352 0.000 2.308 48 Y HA 0.534 5.084 4.550 0.000 0.000 0.329 48 Y C -0.295 175.707 175.900 0.170 0.000 1.111 48 Y CA -0.119 58.153 58.100 0.287 0.000 1.179 48 Y CB 1.565 40.300 38.460 0.459 0.000 1.201 48 Y HN 0.632 nan 8.280 nan 0.000 0.483 49 F N 4.954 124.963 119.950 0.097 0.000 2.403 49 F HA 0.540 5.067 4.527 0.000 0.000 0.355 49 F C -0.727 174.895 175.800 -0.297 0.000 1.119 49 F CA -1.340 56.641 58.000 -0.032 0.000 1.007 49 F CB 0.582 39.617 39.000 0.060 0.000 1.194 49 F HN 0.232 nan 8.300 nan 0.000 0.443 50 V N 4.577 123.901 119.914 -0.983 0.000 2.461 50 V HA 0.241 4.361 4.120 0.000 0.000 0.275 50 V C 0.925 176.253 176.094 -1.277 0.000 1.047 50 V CA -0.462 61.033 62.300 -1.342 0.000 0.955 50 V CB 1.019 31.564 31.823 -2.130 0.000 0.988 50 V HN 0.870 nan 8.190 nan 0.000 0.471 51 N N 4.759 122.992 118.700 -0.779 0.000 2.443 51 N HA -0.176 4.564 4.740 0.000 0.000 0.184 51 N C 1.096 176.540 175.510 -0.110 0.000 1.037 51 N CA 1.782 54.672 53.050 -0.265 0.000 0.896 51 N CB -0.612 37.784 38.487 -0.152 0.000 0.959 51 N HN 0.991 nan 8.380 nan 0.000 0.442 52 W N -1.215 120.034 121.300 -0.085 0.000 3.180 52 W HA 0.623 5.283 4.660 0.000 0.000 0.254 52 W C 1.558 178.017 176.519 -0.099 0.000 1.318 52 W CA -0.210 57.180 57.345 0.075 0.000 1.608 52 W CB -0.422 29.125 29.460 0.145 0.000 1.124 52 W HN 0.112 nan 8.180 nan 0.000 0.694 53 A N 2.215 124.706 122.820 -0.548 0.000 2.119 53 A HA -0.083 4.237 4.320 0.000 0.000 0.217 53 A C 1.939 179.373 177.584 -0.250 0.000 1.153 53 A CA 1.384 53.117 52.037 -0.506 0.000 0.692 53 A CB -1.001 17.550 19.000 -0.749 0.000 0.799 53 A HN 0.687 nan 8.150 nan 0.000 0.458 54 I N -4.393 116.035 120.570 -0.237 0.000 3.001 54 I HA -0.050 4.120 4.170 0.000 0.000 0.268 54 I C 1.635 177.637 176.117 -0.192 0.000 1.267 54 I CA 0.605 61.803 61.300 -0.170 0.000 1.472 54 I CB -0.345 37.548 38.000 -0.179 0.000 1.089 54 I HN 0.227 nan 8.210 nan 0.000 0.468 55 Y N 2.109 122.448 120.300 0.066 0.000 3.173 55 Y HA 0.380 4.930 4.550 0.000 0.000 0.210 55 Y C 2.705 178.586 175.900 -0.031 0.000 0.894 55 Y CA 0.999 59.129 58.100 0.050 0.000 0.986 55 Y CB -1.355 37.144 38.460 0.064 0.000 1.094 55 Y HN -0.076 nan 8.280 nan 0.000 0.463 56 G N 0.119 108.988 108.800 0.115 0.000 2.476 56 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 56 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 56 G C 1.552 176.279 174.900 -0.289 0.000 1.164 56 G CA 1.184 46.264 45.100 -0.033 0.000 0.768 56 G HN 0.334 nan 8.290 nan 0.000 0.560 57 R N -0.220 119.894 120.500 -0.644 0.000 2.285 57 R HA -0.018 4.322 4.340 0.000 0.000 0.213 57 R C 1.187 177.414 176.300 -0.121 0.000 1.068 57 R CA 0.504 56.233 56.100 -0.618 0.000 1.004 57 R CB -0.262 29.610 30.300 -0.713 0.000 0.873 57 R HN 0.397 nan 8.270 nan 0.000 0.467 58 N N 0.760 119.439 118.700 -0.035 0.000 2.716 58 N HA -0.259 4.481 4.740 0.000 0.000 0.250 58 N C -1.352 174.227 175.510 0.115 0.000 1.033 58 N CA 0.754 53.843 53.050 0.063 0.000 0.727 58 N CB -1.195 37.351 38.487 0.099 0.000 0.950 58 N HN 0.435 nan 8.380 nan 0.000 0.541 59 H N 0.208 119.256 119.070 -0.038 0.000 2.539 59 H HA 0.652 5.208 4.556 0.000 0.000 0.332 59 H C -0.483 174.936 175.328 0.151 0.000 1.031 59 H CA -0.617 55.437 56.048 0.009 0.000 1.206 59 H CB 0.553 30.246 29.762 -0.115 0.000 1.446 59 H HN 0.340 nan 8.280 nan 0.000 0.496 60 N N 4.781 123.407 118.700 -0.123 0.000 2.381 60 N HA 0.260 5.000 4.740 0.000 0.000 0.294 60 N C -2.075 173.290 175.510 -0.241 0.000 1.216 60 N CA -1.810 51.245 53.050 0.007 0.000 0.803 60 N CB 1.688 40.244 38.487 0.116 0.000 1.372 60 N HN 0.348 nan 8.380 nan 0.000 0.500 61 P HA -0.196 nan 4.420 nan 0.000 0.216 61 P C 0.597 177.679 177.300 -0.362 0.000 1.154 61 P CA 1.560 64.286 63.100 -0.623 0.000 0.865 61 P CB 0.219 31.525 31.700 -0.657 0.000 0.789 62 Q N -0.820 118.786 119.800 -0.323 0.000 2.297 62 Q HA -0.162 4.178 4.340 0.000 0.000 0.208 62 Q C 1.500 177.422 176.000 -0.130 0.000 0.981 62 Q CA 1.290 56.960 55.803 -0.221 0.000 0.876 62 Q CB -0.764 27.848 28.738 -0.211 0.000 0.921 62 Q HN 0.366 nan 8.270 nan 0.000 0.446 63 D N -0.423 119.902 120.400 -0.124 0.000 2.323 63 D HA 0.008 4.648 4.640 0.000 0.000 0.209 63 D C 0.080 176.405 176.300 0.042 0.000 0.973 63 D CA 0.193 54.181 54.000 -0.021 0.000 0.874 63 D CB 0.176 40.991 40.800 0.025 0.000 0.930 63 D HN 0.266 nan 8.370 nan 0.000 0.521 64 L N 2.810 124.031 121.223 -0.004 0.000 2.490 64 L HA 0.052 4.392 4.340 0.000 0.000 0.274 64 L C -1.625 175.268 176.870 0.037 0.000 1.201 64 L CA -0.936 53.941 54.840 0.060 0.000 0.869 64 L CB 0.128 42.196 42.059 0.015 0.000 1.123 64 L HN -0.165 nan 8.230 nan 0.000 0.484 65 P HA 0.021 nan 4.420 nan 0.000 0.220 65 P C 0.979 178.310 177.300 0.051 0.000 1.806 65 P CA -0.215 62.908 63.100 0.039 0.000 0.976 65 P CB 0.207 31.923 31.700 0.026 0.000 1.952 66 V N -0.875 119.058 119.914 0.030 0.000 2.660 66 V HA -0.192 3.928 4.120 0.000 0.000 0.257 66 V C 1.778 177.909 176.094 0.062 0.000 1.088 66 V CA 1.532 63.852 62.300 0.033 0.000 1.106 66 V CB -1.138 30.678 31.823 -0.012 0.000 0.686 66 V HN 0.125 nan 8.190 nan 0.000 0.481 67 E N 0.805 121.041 120.200 0.059 0.000 2.427 67 E HA 0.028 4.378 4.350 0.000 0.000 0.196 67 E C 1.848 178.538 176.600 0.150 0.000 1.028 67 E CA 0.560 57.005 56.400 0.075 0.000 0.864 67 E CB -0.028 29.692 29.700 0.033 0.000 0.813 67 E HN 0.700 nan 8.360 nan 0.000 0.514 68 R N -0.097 120.517 120.500 0.191 0.000 2.577 68 R HA 0.340 4.680 4.340 0.000 0.000 0.344 68 R C 0.048 176.605 176.300 0.428 0.000 1.037 68 R CA -0.047 56.258 56.100 0.340 0.000 1.102 68 R CB 0.724 31.139 30.300 0.193 0.000 1.313 68 R HN -0.050 nan 8.270 nan 0.000 0.561 69 L N -0.773 120.616 121.223 0.276 0.000 2.354 69 L HA 0.405 4.745 4.340 0.000 0.000 0.264 69 L C 1.110 177.982 176.870 0.004 0.000 1.008 69 L CA -0.494 54.412 54.840 0.110 0.000 0.819 69 L CB 2.336 44.464 42.059 0.115 0.000 1.339 69 L HN 0.013 nan 8.230 nan 0.000 0.420 70 T N -4.336 110.143 114.554 -0.125 0.000 2.969 70 T HA 0.264 4.614 4.350 0.000 0.000 0.250 70 T C 0.406 174.878 174.700 -0.380 0.000 1.021 70 T CA 0.156 62.119 62.100 -0.227 0.000 1.003 70 T CB 0.127 68.832 68.868 -0.272 0.000 1.040 70 T HN 0.485 nan 8.240 nan 0.000 0.492 71 H N -0.010 119.075 119.070 0.026 0.000 2.947 71 H HA 0.601 5.157 4.556 0.000 0.000 0.354 71 H C -1.711 173.667 175.328 0.083 0.000 1.085 71 H CA -0.656 55.444 56.048 0.085 0.000 1.253 71 H CB 2.510 32.364 29.762 0.154 0.000 1.757 71 H HN 0.006 nan 8.280 nan 0.000 0.523 72 V N 4.696 124.721 119.914 0.185 0.000 2.448 72 V HA 0.270 4.390 4.120 0.000 0.000 0.295 72 V C -0.033 176.125 176.094 0.107 0.000 1.025 72 V CA -0.649 61.736 62.300 0.141 0.000 0.859 72 V CB 1.954 33.843 31.823 0.110 0.000 0.988 72 V HN 0.474 nan 8.190 nan 0.000 0.431 73 L N 5.165 126.388 121.223 0.001 0.000 2.276 73 L HA 0.451 4.791 4.340 0.000 0.000 0.286 73 L C -0.834 176.076 176.870 0.066 0.000 1.024 73 L CA -0.672 54.108 54.840 -0.101 0.000 0.826 73 L CB 0.958 42.672 42.059 -0.575 0.000 1.211 73 L HN 0.597 nan 8.230 nan 0.000 0.422 74 Y N 3.497 123.784 120.300 -0.021 0.000 2.486 74 Y HA 0.447 4.997 4.550 0.000 0.000 0.348 74 Y C 0.264 176.159 175.900 -0.010 0.000 1.000 74 Y CA -0.542 57.587 58.100 0.048 0.000 1.253 74 Y CB 0.840 39.345 38.460 0.074 0.000 1.140 74 Y HN 0.622 nan 8.280 nan 0.000 0.526 75 A N 6.231 128.821 122.820 -0.382 0.000 2.337 75 A HA 0.795 5.115 4.320 0.000 0.000 0.329 75 A C -1.765 175.553 177.584 -0.443 0.000 1.146 75 A CA -0.451 51.218 52.037 -0.613 0.000 0.800 75 A CB 0.566 18.675 19.000 -1.484 0.000 1.220 75 A HN 0.613 nan 8.150 nan 0.000 0.472 76 F N 0.295 120.352 119.950 0.179 0.000 2.588 76 F HA 0.657 5.184 4.527 0.000 0.000 0.310 76 F C 0.561 176.489 175.800 0.214 0.000 1.082 76 F CA -0.428 57.714 58.000 0.238 0.000 0.929 76 F CB 2.235 41.432 39.000 0.328 0.000 1.254 76 F HN 0.766 nan 8.300 nan 0.000 0.455 77 A N 2.113 125.122 122.820 0.315 0.000 2.293 77 A HA 0.595 4.915 4.320 0.000 0.000 0.302 77 A C -0.334 177.165 177.584 -0.142 0.000 1.119 77 A CA -0.395 51.660 52.037 0.028 0.000 0.823 77 A CB 0.616 19.593 19.000 -0.037 0.000 1.097 77 A HN 0.703 nan 8.150 nan 0.000 0.491 78 N N -0.488 117.813 118.700 -0.665 0.000 2.502 78 N HA 0.657 5.397 4.740 0.000 0.000 0.280 78 N C -1.349 173.745 175.510 -0.694 0.000 1.223 78 N CA -0.404 52.048 53.050 -0.997 0.000 0.966 78 N CB 1.606 39.097 38.487 -1.660 0.000 1.203 78 N HN 0.336 nan 8.380 nan 0.000 0.565 79 V N 1.810 121.432 119.914 -0.486 0.000 2.623 79 V HA 0.442 4.562 4.120 0.000 0.000 0.304 79 V C -0.271 175.782 176.094 -0.068 0.000 1.054 79 V CA -0.969 61.192 62.300 -0.231 0.000 0.882 79 V CB 1.685 33.283 31.823 -0.374 0.000 1.002 79 V HN 0.508 nan 8.190 nan 0.000 0.424 80 R N 5.761 126.287 120.500 0.043 0.000 2.296 80 R HA 0.222 4.562 4.340 0.000 0.000 0.323 80 R C -1.515 174.739 176.300 -0.077 0.000 1.067 80 R CA -2.034 54.040 56.100 -0.043 0.000 0.946 80 R CB 0.992 31.219 30.300 -0.122 0.000 0.991 80 R HN 0.480 nan 8.270 nan 0.000 0.448 81 P HA -0.162 nan 4.420 nan 0.000 0.218 81 P C 0.360 177.619 177.300 -0.068 0.000 1.148 81 P CA 1.232 64.270 63.100 -0.103 0.000 0.822 81 P CB 0.520 32.155 31.700 -0.109 0.000 0.784 82 E N -0.588 119.575 120.200 -0.062 0.000 2.230 82 E HA -0.034 4.316 4.350 0.000 0.000 0.192 82 E C 1.924 178.503 176.600 -0.035 0.000 0.987 82 E CA 1.685 58.057 56.400 -0.046 0.000 0.841 82 E CB -0.678 28.992 29.700 -0.050 0.000 0.783 82 E HN 0.452 nan 8.360 nan 0.000 0.481 83 T N -4.314 110.217 114.554 -0.038 0.000 2.959 83 T HA 0.344 4.694 4.350 0.000 0.000 0.254 83 T C 1.528 176.234 174.700 0.010 0.000 1.003 83 T CA 0.695 62.782 62.100 -0.022 0.000 0.950 83 T CB 0.756 69.597 68.868 -0.045 0.000 1.090 83 T HN 0.178 nan 8.240 nan 0.000 0.503 84 G N 1.787 110.599 108.800 0.020 0.000 2.179 84 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 84 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 84 G C -0.144 174.808 174.900 0.086 0.000 0.977 84 G CA 0.287 45.452 45.100 0.108 0.000 0.641 84 G HN 0.935 nan 8.290 nan 0.000 0.533 85 E N 0.568 120.767 120.200 -0.001 0.000 2.417 85 E HA 0.364 4.714 4.350 0.000 0.000 0.261 85 E C 0.207 176.785 176.600 -0.036 0.000 1.000 85 E CA -0.358 56.017 56.400 -0.041 0.000 0.919 85 E CB 0.617 30.270 29.700 -0.079 0.000 0.955 85 E HN 0.154 nan 8.360 nan 0.000 0.455 86 V N 6.408 126.230 119.914 -0.154 0.000 2.439 86 V HA 0.321 4.441 4.120 0.000 0.000 0.282 86 V C -0.634 175.474 176.094 0.023 0.000 1.039 86 V CA -0.277 61.888 62.300 -0.225 0.000 0.913 86 V CB 0.297 31.794 31.823 -0.543 0.000 0.983 86 V HN 0.628 nan 8.190 nan 0.000 0.460 87 Y N 3.206 123.394 120.300 -0.187 0.000 2.638 87 Y HA 0.780 5.330 4.550 0.000 0.000 0.335 87 Y C -1.014 174.854 175.900 -0.053 0.000 1.155 87 Y CA -2.096 55.942 58.100 -0.103 0.000 1.046 87 Y CB 1.325 39.725 38.460 -0.100 0.000 1.303 87 Y HN 0.356 nan 8.280 nan 0.000 0.460 88 M N 2.145 121.765 119.600 0.034 0.000 2.233 88 M HA 0.290 4.770 4.480 0.000 0.000 0.355 88 M C 0.758 177.093 176.300 0.058 0.000 1.191 88 M CA -0.020 55.300 55.300 0.034 0.000 1.101 88 M CB 1.096 33.793 32.600 0.161 0.000 1.592 88 M HN 1.000 nan 8.290 nan 0.000 0.461 89 T N -3.150 111.417 114.554 0.022 0.000 3.037 89 T HA 0.090 4.440 4.350 0.000 0.000 0.251 89 T C 0.303 175.114 174.700 0.184 0.000 1.079 89 T CA 0.174 62.328 62.100 0.090 0.000 1.067 89 T CB 0.194 69.076 68.868 0.024 0.000 0.948 89 T HN 0.533 nan 8.240 nan 0.000 0.496 90 D N 1.903 122.442 120.400 0.231 0.000 2.434 90 D HA 0.310 4.950 4.640 0.000 0.000 0.275 90 D C 1.377 177.856 176.300 0.298 0.000 1.172 90 D CA -0.077 54.099 54.000 0.293 0.000 0.916 90 D CB 1.258 42.281 40.800 0.372 0.000 1.041 90 D HN 0.273 nan 8.370 nan 0.000 0.501 91 S N 2.008 117.867 115.700 0.264 0.000 2.399 91 S HA -0.172 4.298 4.470 0.000 0.000 0.231 91 S C 1.936 176.683 174.600 0.245 0.000 1.022 91 S CA 0.285 58.622 58.200 0.229 0.000 0.983 91 S CB -0.526 62.795 63.200 0.202 0.000 0.803 91 S HN 0.627 nan 8.310 nan 0.000 0.480 92 W N 2.563 123.965 121.300 0.171 0.000 2.354 92 W HA 0.036 4.696 4.660 0.000 0.000 0.315 92 W C 2.695 179.313 176.519 0.166 0.000 1.206 92 W CA 1.674 59.122 57.345 0.171 0.000 1.290 92 W CB -0.764 28.812 29.460 0.193 0.000 1.152 92 W HN 0.369 nan 8.180 nan 0.000 0.489 93 A N 0.128 123.164 122.820 0.360 0.000 1.877 93 A HA -0.222 4.098 4.320 0.000 0.000 0.216 93 A C 1.740 179.374 177.584 0.083 0.000 1.186 93 A CA 2.169 54.304 52.037 0.163 0.000 0.620 93 A CB -1.035 18.160 19.000 0.325 0.000 0.822 93 A HN 0.332 nan 8.150 nan 0.000 0.443 94 D N -0.263 120.240 120.400 0.171 0.000 2.097 94 D HA -0.086 4.554 4.640 0.000 0.000 0.197 94 D C 1.736 177.999 176.300 -0.060 0.000 0.984 94 D CA 1.976 56.063 54.000 0.145 0.000 0.826 94 D CB -0.193 40.733 40.800 0.210 0.000 0.973 94 D HN 0.730 nan 8.370 nan 0.000 0.460 95 I N -3.474 117.042 120.570 -0.091 0.000 4.442 95 I HA 0.289 4.459 4.170 0.000 0.000 0.331 95 I C 1.050 177.075 176.117 -0.153 0.000 1.364 95 I CA -0.119 61.063 61.300 -0.198 0.000 1.207 95 I CB 0.501 38.354 38.000 -0.244 0.000 1.298 95 I HN -0.267 nan 8.210 nan 0.000 0.463 96 E N 1.980 122.075 120.200 -0.176 0.000 2.290 96 E HA 0.128 4.478 4.350 0.000 0.000 0.197 96 E C 0.587 176.963 176.600 -0.373 0.000 0.948 96 E CA -0.204 56.108 56.400 -0.148 0.000 0.895 96 E CB 0.459 30.159 29.700 -0.000 0.000 0.865 96 E HN 0.274 nan 8.360 nan 0.000 0.486 97 K N 1.720 121.549 120.400 -0.952 0.000 2.511 97 K HA -0.047 4.273 4.320 0.000 0.000 0.280 97 K C -1.046 175.248 176.600 -0.511 0.000 1.008 97 K CA 0.256 55.898 56.287 -1.075 0.000 1.050 97 K CB 0.270 31.863 32.500 -1.510 0.000 0.889 97 K HN -0.023 nan 8.250 nan 0.000 0.484 98 H N 3.232 121.968 119.070 -0.557 0.000 2.597 98 H HA 0.194 4.750 4.556 0.000 0.000 0.303 98 H C -0.927 174.168 175.328 -0.388 0.000 1.057 98 H CA -0.202 55.484 56.048 -0.602 0.000 1.261 98 H CB 0.232 29.335 29.762 -1.100 0.000 1.397 98 H HN 0.414 nan 8.280 nan 0.000 0.461 99 Y N 3.122 123.295 120.300 -0.212 0.000 2.334 99 Y HA 0.271 4.821 4.550 0.000 0.000 0.325 99 Y C -1.735 174.109 175.900 -0.093 0.000 1.308 99 Y CA -2.485 55.548 58.100 -0.111 0.000 1.389 99 Y CB 0.206 38.590 38.460 -0.127 0.000 1.328 99 Y HN 0.554 nan 8.280 nan 0.000 0.532 100 P HA 0.140 nan 4.420 nan 0.000 0.267 100 P C 0.378 177.697 177.300 0.032 0.000 1.205 100 P CA 1.554 64.699 63.100 0.075 0.000 0.765 100 P CB 0.483 32.231 31.700 0.079 0.000 0.828 101 G N 1.893 110.692 108.800 -0.001 0.000 2.218 101 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 101 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 101 G C -0.302 174.553 174.900 -0.075 0.000 0.994 101 G CA -0.466 44.620 45.100 -0.025 0.000 0.637 101 G HN 0.501 nan 8.290 nan 0.000 0.505 102 D N 1.282 121.580 120.400 -0.170 0.000 2.274 102 D HA 0.535 5.175 4.640 0.000 0.000 0.239 102 D C 0.305 176.327 176.300 -0.464 0.000 1.104 102 D CA 0.273 54.036 54.000 -0.396 0.000 0.840 102 D CB 1.644 41.976 40.800 -0.781 0.000 1.100 102 D HN 0.166 nan 8.370 nan 0.000 0.477 103 S N 1.946 117.454 115.700 -0.321 0.000 2.564 103 S HA 0.098 4.568 4.470 0.000 0.000 0.278 103 S C 0.470 174.937 174.600 -0.221 0.000 1.333 103 S CA -0.364 57.737 58.200 -0.164 0.000 1.048 103 S CB 0.541 63.748 63.200 0.013 0.000 0.900 103 S HN 0.510 nan 8.310 nan 0.000 0.505 104 W N 1.798 123.114 121.300 0.028 0.000 2.996 104 W HA 0.163 4.823 4.660 0.000 0.000 0.270 104 W C 2.232 178.769 176.519 0.030 0.000 1.280 104 W CA 0.242 57.579 57.345 -0.013 0.000 1.549 104 W CB 0.071 29.474 29.460 -0.095 0.000 1.079 104 W HN 0.839 nan 8.180 nan 0.000 0.629 105 S N -1.789 114.054 115.700 0.239 0.000 2.523 105 S HA 0.082 4.552 4.470 0.000 0.000 0.217 105 S C 0.022 174.701 174.600 0.132 0.000 0.996 105 S CA -0.301 57.998 58.200 0.166 0.000 0.921 105 S CB -0.149 63.129 63.200 0.130 0.000 0.829 105 S HN -0.188 nan 8.310 nan 0.000 0.495 106 D N 4.100 124.582 120.400 0.136 0.000 2.458 106 D HA 0.247 4.888 4.640 0.000 0.000 0.243 106 D C 0.775 177.145 176.300 0.116 0.000 1.146 106 D CA 0.639 54.708 54.000 0.115 0.000 0.877 106 D CB 1.189 42.064 40.800 0.125 0.000 1.176 106 D HN 0.502 nan 8.370 nan 0.000 0.461 107 T N -0.594 114.010 114.554 0.082 0.000 2.816 107 T HA 0.629 4.979 4.350 0.000 0.000 0.282 107 T C 0.744 175.479 174.700 0.060 0.000 0.993 107 T CA -0.118 62.026 62.100 0.072 0.000 0.994 107 T CB 1.261 70.160 68.868 0.052 0.000 1.025 107 T HN 0.652 nan 8.240 nan 0.000 0.529 108 G N 0.744 109.574 108.800 0.051 0.000 2.592 108 G HA2 -0.067 3.893 3.960 0.000 0.000 0.684 108 G HA3 -0.067 3.893 3.960 0.000 0.000 0.684 108 G C -0.725 174.202 174.900 0.045 0.000 1.291 108 G CA -0.475 44.645 45.100 0.034 0.000 0.891 108 G HN 1.070 nan 8.290 nan 0.000 0.544 109 N N 1.258 119.977 118.700 0.031 0.000 2.645 109 N HA 0.335 5.075 4.740 0.000 0.000 0.233 109 N C -0.290 175.283 175.510 0.105 0.000 1.058 109 N CA -0.452 52.636 53.050 0.063 0.000 0.942 109 N CB -0.095 38.393 38.487 0.003 0.000 1.210 109 N HN 0.545 nan 8.380 nan 0.000 0.512 110 N N 1.240 119.952 118.700 0.020 0.000 2.456 110 N HA 0.252 4.992 4.740 0.000 0.000 0.296 110 N C -1.104 174.065 175.510 -0.569 0.000 1.102 110 N CA -0.492 52.403 53.050 -0.258 0.000 0.924 110 N CB 2.327 40.568 38.487 -0.409 0.000 1.186 110 N HN 0.169 nan 8.380 nan 0.000 0.492 111 V N 2.690 122.061 119.914 -0.905 0.000 2.435 111 V HA 0.439 4.559 4.120 0.000 0.000 0.290 111 V C -1.061 174.392 176.094 -1.069 0.000 1.030 111 V CA -0.019 61.620 62.300 -1.102 0.000 0.881 111 V CB 0.207 31.172 31.823 -1.429 0.000 0.983 111 V HN 0.577 nan 8.190 nan 0.000 0.445 112 Y N 4.451 124.471 120.300 -0.466 0.000 3.214 112 Y HA 0.803 5.353 4.550 0.000 0.000 0.291 112 Y C 1.439 177.123 175.900 -0.359 0.000 1.653 112 Y CA 0.315 58.149 58.100 -0.444 0.000 0.828 112 Y CB -0.401 37.682 38.460 -0.629 0.000 1.209 112 Y HN 0.925 nan 8.280 nan 0.000 0.715 113 G N 0.262 108.995 108.800 -0.111 0.000 2.591 113 G HA2 -0.301 3.659 3.960 0.000 0.000 0.278 113 G HA3 -0.301 3.659 3.960 0.000 0.000 0.278 113 G C 0.970 175.860 174.900 -0.017 0.000 1.293 113 G CA 0.045 45.072 45.100 -0.122 0.000 0.930 113 G HN 0.788 nan 8.290 nan 0.000 0.562 114 C N -0.071 119.206 119.300 -0.037 0.000 2.425 114 C HA -0.018 4.442 4.460 0.000 0.000 0.277 114 C C 3.031 177.810 174.990 -0.352 0.000 1.280 114 C CA 1.098 60.032 59.018 -0.139 0.000 1.744 114 C CB -1.405 26.360 27.740 0.042 0.000 1.989 114 C HN 0.518 nan 8.230 nan 0.000 0.491 115 I N 1.674 122.012 120.570 -0.387 0.000 2.151 115 I HA -0.221 3.949 4.170 0.000 0.000 0.243 115 I C 2.535 178.400 176.117 -0.419 0.000 1.080 115 I CA 1.775 62.778 61.300 -0.496 0.000 1.339 115 I CB -1.381 36.314 38.000 -0.509 0.000 1.039 115 I HN 0.469 nan 8.210 nan 0.000 0.409 116 K N 0.519 120.698 120.400 -0.369 0.000 2.026 116 K HA -0.214 4.106 4.320 0.000 0.000 0.208 116 K C 2.129 178.582 176.600 -0.245 0.000 1.048 116 K CA 1.319 57.424 56.287 -0.303 0.000 0.929 116 K CB 0.040 32.371 32.500 -0.283 0.000 0.713 116 K HN 0.234 nan 8.250 nan 0.000 0.439 117 Q N 0.736 120.342 119.800 -0.323 0.000 2.096 117 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 117 Q C 2.285 178.094 176.000 -0.319 0.000 0.982 117 Q CA 1.350 56.928 55.803 -0.374 0.000 0.850 117 Q CB -0.296 28.101 28.738 -0.568 0.000 0.901 117 Q HN 0.405 nan 8.270 nan 0.000 0.422 118 L N -0.731 120.290 121.223 -0.337 0.000 2.056 118 L HA -0.194 4.146 4.340 0.000 0.000 0.207 118 L C 2.400 179.143 176.870 -0.212 0.000 1.078 118 L CA 1.215 55.879 54.840 -0.293 0.000 0.749 118 L CB -0.571 41.286 42.059 -0.336 0.000 0.901 118 L HN 0.159 nan 8.230 nan 0.000 0.433 119 Y N 0.616 120.727 120.300 -0.314 0.000 2.181 119 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 119 Y C 2.310 178.099 175.900 -0.186 0.000 1.146 119 Y CA 1.460 59.405 58.100 -0.258 0.000 1.164 119 Y CB -0.165 38.114 38.460 -0.303 0.000 0.982 119 Y HN 0.001 nan 8.280 nan 0.000 0.515 120 L N -0.554 120.568 121.223 -0.169 0.000 2.083 120 L HA -0.253 4.087 4.340 0.000 0.000 0.209 120 L C 2.369 179.101 176.870 -0.231 0.000 1.083 120 L CA 1.187 55.907 54.840 -0.200 0.000 0.752 120 L CB -0.580 41.395 42.059 -0.140 0.000 0.899 120 L HN 0.303 nan 8.230 nan 0.000 0.433 121 L N -0.529 120.563 121.223 -0.219 0.000 2.141 121 L HA -0.197 4.143 4.340 0.000 0.000 0.209 121 L C 2.521 179.282 176.870 -0.180 0.000 1.094 121 L CA 1.175 55.906 54.840 -0.181 0.000 0.763 121 L CB -0.415 41.541 42.059 -0.172 0.000 0.908 121 L HN 0.196 nan 8.230 nan 0.000 0.437 122 K N 0.208 120.467 120.400 -0.235 0.000 2.209 122 K HA -0.157 4.163 4.320 0.000 0.000 0.204 122 K C 2.011 178.471 176.600 -0.233 0.000 1.048 122 K CA 1.101 57.256 56.287 -0.220 0.000 0.940 122 K CB 0.027 32.374 32.500 -0.255 0.000 0.729 122 K HN 0.319 nan 8.250 nan 0.000 0.451 123 K N 0.207 120.425 120.400 -0.303 0.000 2.167 123 K HA -0.054 4.266 4.320 0.000 0.000 0.203 123 K C 1.979 178.496 176.600 -0.139 0.000 1.052 123 K CA 0.677 56.825 56.287 -0.231 0.000 0.956 123 K CB 0.171 32.520 32.500 -0.251 0.000 0.735 123 K HN 0.069 nan 8.250 nan 0.000 0.451 124 Q N 0.468 120.190 119.800 -0.129 0.000 2.311 124 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 124 Q C 0.237 176.199 176.000 -0.064 0.000 0.954 124 Q CA 0.789 56.539 55.803 -0.087 0.000 0.885 124 Q CB 0.011 28.698 28.738 -0.085 0.000 0.963 124 Q HN 0.124 nan 8.270 nan 0.000 0.471 125 N N 0.403 119.062 118.700 -0.068 0.000 2.609 125 N HA 0.107 4.847 4.740 0.000 0.000 0.268 125 N C 0.093 175.577 175.510 -0.043 0.000 1.106 125 N CA -0.158 52.869 53.050 -0.039 0.000 0.823 125 N CB 0.652 39.128 38.487 -0.019 0.000 1.263 125 N HN -0.238 nan 8.380 nan 0.000 0.533 126 R N 1.513 121.992 120.500 -0.035 0.000 2.293 126 R HA -0.035 4.305 4.340 0.000 0.000 0.219 126 R C 0.596 176.884 176.300 -0.019 0.000 1.091 126 R CA 0.588 56.669 56.100 -0.032 0.000 1.004 126 R CB -0.611 29.675 30.300 -0.024 0.000 0.865 126 R HN 0.535 nan 8.270 nan 0.000 0.469 127 N N 0.216 118.911 118.700 -0.009 0.000 2.270 127 N HA -0.010 4.730 4.740 0.000 0.000 0.198 127 N C -0.696 174.786 175.510 -0.047 0.000 1.117 127 N CA -0.045 53.001 53.050 -0.008 0.000 0.845 127 N CB 0.233 38.742 38.487 0.037 0.000 0.980 127 N HN -0.030 nan 8.380 nan 0.000 0.486 128 L N 1.116 122.313 121.223 -0.044 0.000 2.255 128 L HA 0.438 4.778 4.340 0.000 0.000 0.289 128 L C -0.830 176.010 176.870 -0.050 0.000 1.046 128 L CA -0.474 54.330 54.840 -0.059 0.000 0.816 128 L CB 0.487 42.524 42.059 -0.036 0.000 1.197 128 L HN -0.166 nan 8.230 nan 0.000 0.427 129 K N 3.293 123.640 120.400 -0.088 0.000 2.130 129 K HA 0.636 4.956 4.320 0.000 0.000 0.268 129 K C -1.108 175.557 176.600 0.109 0.000 0.983 129 K CA -0.352 55.952 56.287 0.027 0.000 0.893 129 K CB 1.894 34.417 32.500 0.038 0.000 1.066 129 K HN 0.367 nan 8.250 nan 0.000 0.450 130 V N 4.741 124.759 119.914 0.174 0.000 2.378 130 V HA 0.397 4.517 4.120 0.000 0.000 0.288 130 V C -0.881 175.394 176.094 0.301 0.000 1.016 130 V CA -0.922 61.507 62.300 0.215 0.000 0.840 130 V CB 0.939 32.874 31.823 0.188 0.000 0.994 130 V HN 0.471 nan 8.190 nan 0.000 0.431 131 L N 4.950 126.271 121.223 0.163 0.000 2.330 131 L HA 0.610 4.950 4.340 0.000 0.000 0.271 131 L C -0.416 176.265 176.870 -0.316 0.000 1.013 131 L CA -0.574 54.260 54.840 -0.009 0.000 0.816 131 L CB 1.624 43.694 42.059 0.019 0.000 1.287 131 L HN 0.542 nan 8.230 nan 0.000 0.435 132 L N 1.118 121.942 121.223 -0.664 0.000 2.276 132 L HA 0.528 4.868 4.340 0.000 0.000 0.286 132 L C 0.120 176.885 176.870 -0.175 0.000 1.061 132 L CA 0.478 54.896 54.840 -0.704 0.000 0.807 132 L CB 1.241 42.724 42.059 -0.961 0.000 1.177 132 L HN 0.595 nan 8.230 nan 0.000 0.429 133 S N 5.796 121.508 115.700 0.021 0.000 2.457 133 S HA 0.630 5.100 4.470 0.000 0.000 0.289 133 S C -0.333 174.493 174.600 0.377 0.000 1.163 133 S CA -0.615 57.738 58.200 0.255 0.000 1.078 133 S CB 0.109 63.567 63.200 0.429 0.000 0.987 133 S HN 0.544 nan 8.310 nan 0.000 0.482 134 I N 5.013 125.806 120.570 0.371 0.000 2.339 134 I HA 0.625 4.795 4.170 0.000 0.000 0.290 134 I C 0.982 177.374 176.117 0.459 0.000 0.994 134 I CA -0.131 61.378 61.300 0.347 0.000 1.191 134 I CB 1.158 39.329 38.000 0.284 0.000 1.343 134 I HN 0.954 nan 8.210 nan 0.000 0.458 135 G N 4.271 113.233 108.800 0.270 0.000 2.637 135 G HA2 0.325 4.285 3.960 0.000 0.000 0.211 135 G HA3 0.325 4.285 3.960 0.000 0.000 0.211 135 G C 0.031 174.661 174.900 -0.450 0.000 1.213 135 G CA 0.067 45.246 45.100 0.131 0.000 1.207 135 G HN 1.547 nan 8.290 nan 0.000 0.559 136 G N -1.872 106.510 108.800 -0.696 0.000 2.662 136 G HA2 0.116 4.076 3.960 0.000 0.000 0.686 136 G HA3 0.116 4.076 3.960 0.000 0.000 0.686 136 G C 0.712 175.318 174.900 -0.492 0.000 1.271 136 G CA 0.488 44.840 45.100 -1.246 0.000 0.816 136 G HN 2.005 nan 8.290 nan 0.000 0.608 137 W N 0.383 121.410 121.300 -0.455 0.000 2.317 137 W HA -0.196 4.464 4.660 0.000 0.000 0.318 137 W C 2.150 178.518 176.519 -0.252 0.000 1.227 137 W CA 2.829 59.998 57.345 -0.293 0.000 1.269 137 W CB -0.750 28.597 29.460 -0.188 0.000 1.155 137 W HN 0.678 nan 8.180 nan 0.000 0.484 138 T N 0.525 114.860 114.554 -0.365 0.000 2.746 138 T HA -0.251 4.099 4.350 0.000 0.000 0.267 138 T C 1.264 175.748 174.700 -0.359 0.000 1.039 138 T CA 1.838 63.675 62.100 -0.438 0.000 1.142 138 T CB -0.669 67.932 68.868 -0.444 0.000 0.866 138 T HN 0.109 nan 8.240 nan 0.000 0.444 139 Y N 0.998 121.095 120.300 -0.337 0.000 2.482 139 Y HA 0.335 4.885 4.550 0.000 0.000 0.270 139 Y C 2.605 178.239 175.900 -0.442 0.000 1.152 139 Y CA -1.056 56.827 58.100 -0.361 0.000 1.292 139 Y CB -0.775 37.475 38.460 -0.351 0.000 1.070 139 Y HN 0.109 nan 8.280 nan 0.000 0.528 140 S N 0.768 116.308 115.700 -0.268 0.000 2.419 140 S HA -0.113 4.357 4.470 0.000 0.000 0.235 140 S C -0.598 173.844 174.600 -0.263 0.000 1.019 140 S CA 1.096 59.185 58.200 -0.185 0.000 0.982 140 S CB -0.959 62.139 63.200 -0.171 0.000 0.789 140 S HN 0.354 nan 8.310 nan 0.000 0.490 141 P HA -0.007 nan 4.420 nan 0.000 0.223 141 P C 0.836 177.990 177.300 -0.243 0.000 1.144 141 P CA 0.802 63.762 63.100 -0.233 0.000 0.783 141 P CB -0.074 31.499 31.700 -0.213 0.000 0.771 142 N N -1.853 116.645 118.700 -0.337 0.000 2.446 142 N HA 0.012 4.752 4.740 0.000 0.000 0.179 142 N C 1.277 176.499 175.510 -0.479 0.000 1.054 142 N CA 0.631 53.459 53.050 -0.371 0.000 0.905 142 N CB -0.491 37.762 38.487 -0.390 0.000 0.973 142 N HN 0.174 nan 8.380 nan 0.000 0.448 143 F N 1.955 121.517 119.950 -0.646 0.000 2.084 143 F HA -0.068 4.459 4.527 0.000 0.000 0.296 143 F C 2.477 177.721 175.800 -0.927 0.000 1.111 143 F CA 0.963 58.307 58.000 -1.093 0.000 1.224 143 F CB -0.905 36.672 39.000 -2.372 0.000 0.991 143 F HN -0.016 nan 8.300 nan 0.000 0.471 144 A N 0.948 123.505 122.820 -0.438 0.000 1.869 144 A HA -0.225 4.095 4.320 0.000 0.000 0.218 144 A C 0.053 177.606 177.584 -0.053 0.000 1.203 144 A CA 2.412 54.420 52.037 -0.048 0.000 0.638 144 A CB -2.312 16.746 19.000 0.097 0.000 0.831 144 A HN 0.289 nan 8.150 nan 0.000 0.450 145 P HA -0.132 nan 4.420 nan 0.000 0.216 145 P C 1.645 178.910 177.300 -0.058 0.000 1.153 145 P CA 2.026 65.094 63.100 -0.054 0.000 0.848 145 P CB -0.272 31.390 31.700 -0.064 0.000 0.787 146 A N 0.826 123.586 122.820 -0.100 0.000 1.908 146 A HA -0.088 4.232 4.320 0.000 0.000 0.218 146 A C 2.420 179.984 177.584 -0.034 0.000 1.181 146 A CA 2.364 54.367 52.037 -0.057 0.000 0.627 146 A CB -1.542 17.424 19.000 -0.057 0.000 0.818 146 A HN 0.270 nan 8.150 nan 0.000 0.445 147 A N -0.054 122.722 122.820 -0.073 0.000 2.251 147 A HA 0.200 4.520 4.320 0.000 0.000 0.209 147 A C 2.139 179.748 177.584 0.042 0.000 1.187 147 A CA 1.270 53.295 52.037 -0.020 0.000 0.823 147 A CB -0.686 18.322 19.000 0.013 0.000 0.846 147 A HN 0.915 nan 8.150 nan 0.000 0.486 148 S N -0.199 115.521 115.700 0.034 0.000 2.474 148 S HA -0.009 4.461 4.470 0.000 0.000 0.235 148 S C 0.966 175.590 174.600 0.039 0.000 0.997 148 S CA 1.031 59.260 58.200 0.047 0.000 0.949 148 S CB -0.805 62.417 63.200 0.035 0.000 0.766 148 S HN 0.807 nan 8.310 nan 0.000 0.517 149 T N -2.174 112.399 114.554 0.032 0.000 2.907 149 T HA 0.490 4.840 4.350 0.000 0.000 0.292 149 T C 0.167 174.888 174.700 0.036 0.000 1.043 149 T CA -0.386 61.733 62.100 0.031 0.000 1.003 149 T CB 1.786 70.669 68.868 0.023 0.000 1.084 149 T HN -0.045 nan 8.240 nan 0.000 0.483 150 D N 1.443 121.865 120.400 0.036 0.000 2.123 150 D HA -0.069 4.571 4.640 0.000 0.000 0.196 150 D C 2.243 178.569 176.300 0.042 0.000 0.992 150 D CA 1.968 55.992 54.000 0.039 0.000 0.833 150 D CB -0.335 40.486 40.800 0.036 0.000 0.954 150 D HN 0.743 nan 8.370 nan 0.000 0.455 151 A N -0.045 122.797 122.820 0.036 0.000 1.902 151 A HA 0.029 4.349 4.320 0.000 0.000 0.217 151 A C 2.377 179.990 177.584 0.049 0.000 1.181 151 A CA 1.957 54.017 52.037 0.037 0.000 0.623 151 A CB -1.331 17.684 19.000 0.026 0.000 0.818 151 A HN 0.371 nan 8.150 nan 0.000 0.443 152 G N -0.554 108.273 108.800 0.046 0.000 2.421 152 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 152 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 152 G C 1.777 176.736 174.900 0.099 0.000 1.171 152 G CA 0.890 46.026 45.100 0.060 0.000 0.775 152 G HN 0.558 nan 8.290 nan 0.000 0.543 153 R N 0.328 120.871 120.500 0.071 0.000 2.081 153 R HA -0.011 4.329 4.340 0.000 0.000 0.235 153 R C 2.644 179.020 176.300 0.127 0.000 1.131 153 R CA 1.385 57.525 56.100 0.067 0.000 0.960 153 R CB -0.238 30.085 30.300 0.038 0.000 0.856 153 R HN 0.298 nan 8.270 nan 0.000 0.436 154 K N 0.112 120.573 120.400 0.102 0.000 2.097 154 K HA -0.114 4.206 4.320 0.000 0.000 0.205 154 K C 1.795 178.466 176.600 0.118 0.000 1.050 154 K CA 1.260 57.609 56.287 0.103 0.000 0.938 154 K CB -0.142 32.401 32.500 0.071 0.000 0.718 154 K HN 0.043 nan 8.250 nan 0.000 0.442 155 N N 0.552 119.321 118.700 0.114 0.000 2.270 155 N HA -0.131 4.609 4.740 0.000 0.000 0.181 155 N C 1.431 177.019 175.510 0.129 0.000 1.016 155 N CA 0.663 53.769 53.050 0.092 0.000 0.870 155 N CB -0.075 38.448 38.487 0.061 0.000 0.979 155 N HN 0.074 nan 8.380 nan 0.000 0.431 156 F N 1.024 120.986 119.950 0.020 0.000 2.075 156 F HA 0.011 4.538 4.527 0.000 0.000 0.297 156 F C 2.142 177.964 175.800 0.037 0.000 1.113 156 F CA 1.569 59.585 58.000 0.028 0.000 1.218 156 F CB -0.770 38.256 39.000 0.042 0.000 0.984 156 F HN 0.087 nan 8.300 nan 0.000 0.472 157 A N 0.165 123.233 122.820 0.413 0.000 1.902 157 A HA -0.232 4.089 4.320 0.000 0.000 0.217 157 A C 2.325 179.976 177.584 0.112 0.000 1.181 157 A CA 1.925 54.123 52.037 0.268 0.000 0.623 157 A CB -0.896 18.229 19.000 0.208 0.000 0.818 157 A HN 0.480 nan 8.150 nan 0.000 0.443 158 K N -0.484 119.968 120.400 0.086 0.000 2.002 158 K HA -0.166 4.154 4.320 0.000 0.000 0.209 158 K C 2.217 178.813 176.600 -0.006 0.000 1.048 158 K CA 2.125 58.436 56.287 0.039 0.000 0.930 158 K CB -0.375 32.149 32.500 0.040 0.000 0.714 158 K HN 0.635 nan 8.250 nan 0.000 0.438 159 T N -1.516 113.023 114.554 -0.026 0.000 2.867 159 T HA -0.000 4.350 4.350 0.000 0.000 0.268 159 T C 2.006 176.650 174.700 -0.092 0.000 1.057 159 T CA 0.946 63.010 62.100 -0.060 0.000 1.136 159 T CB -0.296 68.529 68.868 -0.070 0.000 0.874 159 T HN 0.252 nan 8.240 nan 0.000 0.466 160 A N 1.074 123.811 122.820 -0.138 0.000 1.930 160 A HA 0.136 4.456 4.320 0.000 0.000 0.217 160 A C 2.577 180.107 177.584 -0.090 0.000 1.175 160 A CA 1.341 53.289 52.037 -0.148 0.000 0.627 160 A CB -0.948 17.936 19.000 -0.193 0.000 0.815 160 A HN 0.411 nan 8.150 nan 0.000 0.443 161 V N 0.217 120.081 119.914 -0.084 0.000 2.548 161 V HA -0.180 3.940 4.120 0.000 0.000 0.249 161 V C 2.512 178.481 176.094 -0.209 0.000 1.055 161 V CA 2.229 64.435 62.300 -0.156 0.000 1.065 161 V CB -0.516 31.240 31.823 -0.111 0.000 0.681 161 V HN 0.621 nan 8.190 nan 0.000 0.462 162 K N 0.759 121.086 120.400 -0.122 0.000 2.097 162 K HA -0.097 4.223 4.320 0.000 0.000 0.206 162 K C 1.876 178.421 176.600 -0.093 0.000 1.049 162 K CA 1.619 57.842 56.287 -0.107 0.000 0.933 162 K CB -0.530 31.933 32.500 -0.060 0.000 0.717 162 K HN 0.400 nan 8.250 nan 0.000 0.442 163 L N 0.306 121.503 121.223 -0.044 0.000 2.017 163 L HA -0.136 4.204 4.340 0.000 0.000 0.208 163 L C 2.463 179.361 176.870 0.047 0.000 1.073 163 L CA 1.234 56.095 54.840 0.036 0.000 0.745 163 L CB -0.508 41.611 42.059 0.099 0.000 0.894 163 L HN 0.253 nan 8.230 nan 0.000 0.432 164 L N 0.160 121.396 121.223 0.023 0.000 2.042 164 L HA -0.283 4.057 4.340 0.000 0.000 0.210 164 L C 2.823 179.586 176.870 -0.179 0.000 1.076 164 L CA 1.793 56.638 54.840 0.009 0.000 0.749 164 L CB -0.337 41.634 42.059 -0.146 0.000 0.893 164 L HN 0.412 nan 8.230 nan 0.000 0.432 165 Q N -1.751 117.860 119.800 -0.315 0.000 2.297 165 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 165 Q C 1.134 177.110 176.000 -0.040 0.000 0.962 165 Q CA 1.500 57.177 55.803 -0.209 0.000 0.879 165 Q CB -0.193 28.312 28.738 -0.388 0.000 0.947 165 Q HN 0.502 nan 8.270 nan 0.000 0.462 166 D N 1.023 121.351 120.400 -0.121 0.000 2.259 166 D HA 0.081 4.721 4.640 0.000 0.000 0.216 166 D C 1.742 177.954 176.300 -0.146 0.000 0.961 166 D CA 0.698 54.638 54.000 -0.100 0.000 0.878 166 D CB 0.248 40.999 40.800 -0.081 0.000 1.009 166 D HN 0.256 nan 8.370 nan 0.000 0.490 167 L N -0.243 120.788 121.223 -0.319 0.000 2.592 167 L HA 0.277 4.617 4.340 0.000 0.000 0.227 167 L C 1.036 177.288 176.870 -1.030 0.000 1.127 167 L CA 0.197 54.657 54.840 -0.632 0.000 0.884 167 L CB 0.055 41.696 42.059 -0.695 0.000 1.065 167 L HN 0.038 nan 8.230 nan 0.000 0.457 168 G N 0.273 108.393 108.800 -1.133 0.000 2.256 168 G HA2 -0.279 3.681 3.960 0.000 0.000 0.272 168 G HA3 -0.279 3.681 3.960 0.000 0.000 0.272 168 G C -0.111 174.282 174.900 -0.845 0.000 1.076 168 G CA -0.368 43.735 45.100 -1.662 0.000 0.882 168 G HN 0.099 nan 8.290 nan 0.000 0.497 169 F N -0.122 119.668 119.950 -0.267 0.000 2.370 169 F HA 0.448 4.975 4.527 0.000 0.000 0.324 169 F C 1.358 177.286 175.800 0.214 0.000 1.116 169 F CA -1.003 56.984 58.000 -0.021 0.000 1.123 169 F CB 0.790 39.760 39.000 -0.049 0.000 1.238 169 F HN 0.034 nan 8.300 nan 0.000 0.536 170 D N 0.313 121.001 120.400 0.481 0.000 2.369 170 D HA 0.290 4.930 4.640 0.000 0.000 0.211 170 D C 0.777 177.370 176.300 0.488 0.000 1.077 170 D CA 0.513 54.840 54.000 0.544 0.000 0.842 170 D CB 0.814 41.841 40.800 0.378 0.000 0.947 170 D HN 0.673 nan 8.370 nan 0.000 0.509 171 G N 0.096 109.073 108.800 0.295 0.000 2.323 171 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 171 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 171 G C -2.039 172.881 174.900 0.035 0.000 1.278 171 G CA -0.833 44.365 45.100 0.163 0.000 0.860 171 G HN 0.031 nan 8.290 nan 0.000 0.504 172 L N 0.109 121.334 121.223 0.002 0.000 2.401 172 L HA 0.647 4.987 4.340 0.000 0.000 0.266 172 L C -1.471 175.391 176.870 -0.013 0.000 0.991 172 L CA -0.832 53.997 54.840 -0.019 0.000 0.818 172 L CB 2.552 44.628 42.059 0.029 0.000 1.321 172 L HN 0.669 nan 8.230 nan 0.000 0.413 173 D N 2.215 122.630 120.400 0.024 0.000 2.505 173 D HA 0.509 5.149 4.640 0.000 0.000 0.249 173 D C -1.107 175.305 176.300 0.187 0.000 1.082 173 D CA -0.363 53.670 54.000 0.055 0.000 0.839 173 D CB 1.435 42.272 40.800 0.062 0.000 1.317 173 D HN 0.152 nan 8.370 nan 0.000 0.497 174 I N 3.290 123.975 120.570 0.191 0.000 2.330 174 I HA 0.249 4.419 4.170 0.000 0.000 0.289 174 I C -0.242 176.008 176.117 0.223 0.000 1.001 174 I CA -0.641 60.825 61.300 0.276 0.000 1.193 174 I CB 1.112 39.299 38.000 0.312 0.000 1.345 174 I HN 0.459 nan 8.210 nan 0.000 0.461 175 D N 7.334 127.873 120.400 0.233 0.000 2.485 175 D HA 0.085 4.725 4.640 0.000 0.000 0.256 175 D C -1.028 175.283 176.300 0.019 0.000 1.141 175 D CA -0.277 53.806 54.000 0.139 0.000 0.942 175 D CB 0.426 41.330 40.800 0.173 0.000 1.003 175 D HN 0.361 nan 8.370 nan 0.000 0.507 176 W N 3.691 124.702 121.300 -0.482 0.000 2.308 176 W HA 0.381 5.041 4.660 0.000 0.000 0.311 176 W C -0.849 175.416 176.519 -0.424 0.000 1.088 176 W CA -0.926 55.936 57.345 -0.805 0.000 1.309 176 W CB 0.378 28.912 29.460 -1.544 0.000 1.229 176 W HN 0.258 nan 8.180 nan 0.000 0.427 177 E N 6.459 126.650 120.200 -0.015 0.000 2.256 177 E HA 0.267 4.617 4.350 0.000 0.000 0.243 177 E C -1.502 174.919 176.600 -0.299 0.000 0.925 177 E CA -0.346 55.651 56.400 -0.673 0.000 0.748 177 E CB 1.027 30.221 29.700 -0.842 0.000 1.206 177 E HN 0.249 nan 8.360 nan 0.000 0.428 178 Y N 0.163 120.608 120.300 0.242 0.000 2.597 178 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 178 Y C -2.487 173.345 175.900 -0.113 0.000 1.097 178 Y CA -2.988 55.149 58.100 0.062 0.000 1.037 178 Y CB 0.939 39.423 38.460 0.039 0.000 1.305 178 Y HN 0.292 nan 8.280 nan 0.000 0.463 179 P HA 0.038 nan 4.420 nan 0.000 0.262 179 P C -0.119 177.130 177.300 -0.085 0.000 1.182 179 P CA 0.580 63.389 63.100 -0.486 0.000 0.761 179 P CB 0.648 31.948 31.700 -0.667 0.000 0.795 180 E N 1.788 122.000 120.200 0.020 0.000 2.364 180 E HA 0.002 4.352 4.350 0.000 0.000 0.196 180 E C 0.385 176.998 176.600 0.021 0.000 0.990 180 E CA 0.373 56.805 56.400 0.053 0.000 0.886 180 E CB 0.030 29.789 29.700 0.099 0.000 0.866 180 E HN 0.573 nan 8.360 nan 0.000 0.493 181 N N -0.847 117.853 118.700 0.001 0.000 2.972 181 N HA 0.017 4.757 4.740 0.000 0.000 0.262 181 N C -0.178 175.319 175.510 -0.022 0.000 1.478 181 N CA -0.593 52.459 53.050 0.003 0.000 0.841 181 N CB 0.500 39.003 38.487 0.027 0.000 1.512 181 N HN -0.259 nan 8.380 nan 0.000 0.548 182 D N -1.060 119.347 120.400 0.011 0.000 2.149 182 D HA -0.203 4.437 4.640 0.000 0.000 0.198 182 D C 1.482 177.785 176.300 0.004 0.000 0.990 182 D CA 1.588 55.609 54.000 0.035 0.000 0.839 182 D CB 0.222 41.083 40.800 0.102 0.000 0.948 182 D HN 0.570 nan 8.370 nan 0.000 0.460 183 Q N 0.238 120.053 119.800 0.025 0.000 2.050 183 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 183 Q C 2.085 178.099 176.000 0.024 0.000 0.980 183 Q CA 1.663 57.489 55.803 0.038 0.000 0.840 183 Q CB -0.203 28.566 28.738 0.052 0.000 0.898 183 Q HN 0.438 nan 8.270 nan 0.000 0.424 184 Q N -0.928 118.881 119.800 0.014 0.000 2.119 184 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 184 Q C 2.018 177.916 176.000 -0.170 0.000 0.972 184 Q CA 1.163 56.981 55.803 0.024 0.000 0.847 184 Q CB -0.211 28.566 28.738 0.064 0.000 0.903 184 Q HN 0.497 nan 8.270 nan 0.000 0.433 185 A N 1.408 124.066 122.820 -0.269 0.000 1.902 185 A HA -0.267 4.053 4.320 0.000 0.000 0.217 185 A C 1.790 179.083 177.584 -0.485 0.000 1.181 185 A CA 1.857 53.612 52.037 -0.470 0.000 0.623 185 A CB -0.792 17.786 19.000 -0.703 0.000 0.818 185 A HN 0.445 nan 8.150 nan 0.000 0.443 186 N N -0.023 118.480 118.700 -0.328 0.000 2.084 186 N HA -0.172 4.568 4.740 0.000 0.000 0.190 186 N C 1.172 176.702 175.510 0.034 0.000 1.030 186 N CA 1.868 54.893 53.050 -0.041 0.000 0.849 186 N CB -0.238 38.310 38.487 0.103 0.000 1.012 186 N HN 0.375 nan 8.380 nan 0.000 0.423 187 D N -0.379 120.058 120.400 0.062 0.000 2.144 187 D HA -0.147 4.493 4.640 0.000 0.000 0.199 187 D C 1.537 177.965 176.300 0.212 0.000 0.984 187 D CA 0.536 54.616 54.000 0.133 0.000 0.834 187 D CB -0.449 40.455 40.800 0.174 0.000 0.955 187 D HN 0.276 nan 8.370 nan 0.000 0.465 188 F N 1.740 121.670 119.950 -0.034 0.000 2.095 188 F HA -0.184 4.343 4.527 0.000 0.000 0.298 188 F C 2.238 177.994 175.800 -0.074 0.000 1.104 188 F CA 0.571 58.533 58.000 -0.064 0.000 1.232 188 F CB -0.719 38.036 39.000 -0.409 0.000 0.987 188 F HN -0.201 nan 8.300 nan 0.000 0.475 189 V N 0.730 120.666 119.914 0.037 0.000 2.343 189 V HA -0.314 3.806 4.120 0.000 0.000 0.247 189 V C 2.655 178.764 176.094 0.025 0.000 1.051 189 V CA 1.856 64.133 62.300 -0.038 0.000 1.036 189 V CB -0.786 31.049 31.823 0.020 0.000 0.654 189 V HN 0.308 nan 8.190 nan 0.000 0.451 190 L N -0.891 120.372 121.223 0.067 0.000 2.083 190 L HA -0.175 4.165 4.340 0.000 0.000 0.209 190 L C 2.428 179.333 176.870 0.059 0.000 1.083 190 L CA 1.134 56.011 54.840 0.062 0.000 0.752 190 L CB -0.569 41.531 42.059 0.068 0.000 0.899 190 L HN 0.347 nan 8.230 nan 0.000 0.433 191 L N -0.122 121.150 121.223 0.081 0.000 2.027 191 L HA -0.172 4.168 4.340 0.000 0.000 0.206 191 L C 2.335 179.226 176.870 0.035 0.000 1.074 191 L CA 1.634 56.490 54.840 0.026 0.000 0.745 191 L CB -0.358 41.700 42.059 -0.001 0.000 0.898 191 L HN 0.075 nan 8.230 nan 0.000 0.433 192 L N -0.569 120.685 121.223 0.052 0.000 2.042 192 L HA -0.261 4.079 4.340 0.000 0.000 0.210 192 L C 2.619 179.498 176.870 0.015 0.000 1.076 192 L CA 1.617 56.458 54.840 0.001 0.000 0.749 192 L CB -0.642 41.339 42.059 -0.130 0.000 0.893 192 L HN 0.264 nan 8.230 nan 0.000 0.432 193 K N -0.462 119.949 120.400 0.019 0.000 2.057 193 K HA -0.213 4.107 4.320 0.000 0.000 0.207 193 K C 2.110 178.742 176.600 0.055 0.000 1.049 193 K CA 1.259 57.566 56.287 0.034 0.000 0.931 193 K CB -0.102 32.418 32.500 0.034 0.000 0.714 193 K HN 0.088 nan 8.250 nan 0.000 0.440 194 E N 0.716 120.953 120.200 0.062 0.000 2.077 194 E HA -0.129 4.221 4.350 0.000 0.000 0.193 194 E C 1.948 178.611 176.600 0.105 0.000 0.989 194 E CA 0.828 57.276 56.400 0.080 0.000 0.800 194 E CB -0.195 29.555 29.700 0.083 0.000 0.746 194 E HN 0.015 nan 8.360 nan 0.000 0.452 195 V N 0.477 120.462 119.914 0.118 0.000 2.307 195 V HA -0.226 3.894 4.120 0.000 0.000 0.245 195 V C 2.429 178.589 176.094 0.110 0.000 1.045 195 V CA 1.868 64.256 62.300 0.146 0.000 1.024 195 V CB -0.484 31.449 31.823 0.182 0.000 0.651 195 V HN 0.148 nan 8.190 nan 0.000 0.449 196 R N 0.744 121.296 120.500 0.087 0.000 2.103 196 R HA -0.164 4.176 4.340 0.000 0.000 0.242 196 R C 2.264 178.625 176.300 0.102 0.000 1.142 196 R CA 2.517 58.669 56.100 0.086 0.000 0.960 196 R CB -1.234 29.106 30.300 0.067 0.000 0.858 196 R HN 0.545 nan 8.270 nan 0.000 0.439 197 T N 0.073 114.683 114.554 0.093 0.000 2.737 197 T HA -0.072 4.278 4.350 0.000 0.000 0.265 197 T C 1.788 176.552 174.700 0.108 0.000 1.038 197 T CA 1.461 63.617 62.100 0.093 0.000 1.144 197 T CB -0.505 68.410 68.868 0.078 0.000 0.866 197 T HN 0.431 nan 8.240 nan 0.000 0.434 198 A N 1.157 124.043 122.820 0.110 0.000 1.933 198 A HA 0.038 4.358 4.320 0.000 0.000 0.218 198 A C 2.306 179.979 177.584 0.150 0.000 1.175 198 A CA 1.120 53.228 52.037 0.118 0.000 0.628 198 A CB -0.830 18.232 19.000 0.104 0.000 0.814 198 A HN 0.464 nan 8.150 nan 0.000 0.444 199 L N -0.470 120.842 121.223 0.147 0.000 2.046 199 L HA -0.189 4.151 4.340 0.000 0.000 0.208 199 L C 2.042 179.087 176.870 0.290 0.000 1.077 199 L CA 1.448 56.408 54.840 0.201 0.000 0.747 199 L CB -0.625 41.538 42.059 0.174 0.000 0.896 199 L HN 0.316 nan 8.230 nan 0.000 0.432 200 D N -0.563 119.964 120.400 0.211 0.000 2.144 200 D HA -0.126 4.514 4.640 0.000 0.000 0.200 200 D C 2.385 178.778 176.300 0.155 0.000 0.978 200 D CA 1.262 55.374 54.000 0.187 0.000 0.833 200 D CB -0.000 40.885 40.800 0.143 0.000 0.961 200 D HN 0.175 nan 8.370 nan 0.000 0.470 201 S N 0.004 115.790 115.700 0.144 0.000 2.368 201 S HA -0.161 4.309 4.470 0.000 0.000 0.224 201 S C 1.850 176.517 174.600 0.111 0.000 1.029 201 S CA 0.496 58.761 58.200 0.109 0.000 0.988 201 S CB -0.405 62.857 63.200 0.102 0.000 0.838 201 S HN 0.344 nan 8.310 nan 0.000 0.462 202 Y N 2.290 122.635 120.300 0.076 0.000 2.128 202 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 202 Y C 2.730 178.702 175.900 0.120 0.000 1.154 202 Y CA 1.590 59.729 58.100 0.064 0.000 1.149 202 Y CB -0.837 37.630 38.460 0.012 0.000 0.976 202 Y HN 0.249 nan 8.280 nan 0.000 0.505 203 S N -0.023 115.726 115.700 0.082 0.000 2.368 203 S HA -0.183 4.287 4.470 0.000 0.000 0.225 203 S C 2.286 176.848 174.600 -0.062 0.000 1.030 203 S CA 1.304 59.553 58.200 0.082 0.000 0.999 203 S CB -0.915 62.455 63.200 0.283 0.000 0.844 203 S HN 0.660 nan 8.310 nan 0.000 0.459 204 A N 0.865 123.675 122.820 -0.017 0.000 1.978 204 A HA 0.171 4.491 4.320 0.000 0.000 0.220 204 A C 2.322 179.864 177.584 -0.070 0.000 1.170 204 A CA 1.910 53.931 52.037 -0.028 0.000 0.636 204 A CB -1.031 17.972 19.000 0.006 0.000 0.810 204 A HN 0.748 nan 8.150 nan 0.000 0.448 205 A N -0.940 121.812 122.820 -0.114 0.000 1.984 205 A HA 0.098 4.418 4.320 0.000 0.000 0.214 205 A C 1.412 178.879 177.584 -0.195 0.000 1.173 205 A CA 1.305 53.267 52.037 -0.125 0.000 0.673 205 A CB -0.121 18.826 19.000 -0.089 0.000 0.830 205 A HN 0.579 nan 8.150 nan 0.000 0.453 206 N N -1.829 116.646 118.700 -0.374 0.000 2.143 206 N HA 0.395 5.135 4.740 0.000 0.000 0.222 206 N C 0.248 175.575 175.510 -0.306 0.000 1.264 206 N CA 0.656 53.480 53.050 -0.378 0.000 0.897 206 N CB 1.195 39.373 38.487 -0.516 0.000 1.092 206 N HN 0.319 nan 8.380 nan 0.000 0.516 207 A N 0.058 122.737 122.820 -0.235 0.000 2.592 207 A HA 0.610 4.930 4.320 0.000 0.000 0.290 207 A C 1.211 178.737 177.584 -0.097 0.000 0.998 207 A CA 0.064 52.035 52.037 -0.109 0.000 0.983 207 A CB -0.365 18.672 19.000 0.062 0.000 1.240 207 A HN 0.136 nan 8.150 nan 0.000 0.535 208 G N -0.663 108.084 108.800 -0.090 0.000 2.258 208 G HA2 0.091 4.051 3.960 0.000 0.000 0.274 208 G HA3 0.091 4.051 3.960 0.000 0.000 0.274 208 G C 1.602 176.465 174.900 -0.060 0.000 1.021 208 G CA 1.206 46.266 45.100 -0.067 0.000 0.798 208 G HN 2.231 nan 8.290 nan 0.000 0.507 209 G N -1.696 107.070 108.800 -0.058 0.000 2.176 209 G HA2 -0.099 3.861 3.960 0.000 0.000 0.253 209 G HA3 -0.099 3.861 3.960 0.000 0.000 0.253 209 G C 0.440 175.293 174.900 -0.078 0.000 0.979 209 G CA 1.075 46.152 45.100 -0.038 0.000 0.641 209 G HN 1.953 nan 8.290 nan 0.000 0.530 210 Q N 0.560 120.257 119.800 -0.172 0.000 2.368 210 Q HA 0.205 4.545 4.340 0.000 0.000 0.331 210 Q C 0.256 176.001 176.000 -0.425 0.000 1.086 210 Q CA 0.470 56.076 55.803 -0.328 0.000 1.031 210 Q CB 0.072 28.500 28.738 -0.517 0.000 1.125 210 Q HN 0.640 nan 8.270 nan 0.000 0.389 211 H N 4.624 123.485 119.070 -0.348 0.000 2.846 211 H HA 0.274 4.830 4.556 0.000 0.000 0.278 211 H C -1.156 174.023 175.328 -0.248 0.000 1.117 211 H CA -0.380 55.538 56.048 -0.217 0.000 1.406 211 H CB -0.202 29.517 29.762 -0.072 0.000 1.445 211 H HN 0.473 nan 8.280 nan 0.000 0.469 212 F N 4.908 124.669 119.950 -0.315 0.000 2.384 212 F HA 0.206 4.733 4.527 0.000 0.000 0.338 212 F C 0.148 175.699 175.800 -0.415 0.000 1.103 212 F CA -0.603 57.273 58.000 -0.207 0.000 1.157 212 F CB 0.603 39.591 39.000 -0.020 0.000 1.167 212 F HN 0.382 nan 8.300 nan 0.000 0.529 213 L N 3.717 124.950 121.223 0.018 0.000 2.418 213 L HA 0.446 4.786 4.340 0.000 0.000 0.265 213 L C -0.706 176.138 176.870 -0.042 0.000 1.143 213 L CA -0.751 54.072 54.840 -0.027 0.000 0.809 213 L CB 1.011 43.120 42.059 0.083 0.000 1.124 213 L HN 0.429 nan 8.230 nan 0.000 0.456 214 L N 2.301 123.460 121.223 -0.106 0.000 2.441 214 L HA 0.626 4.966 4.340 0.000 0.000 0.270 214 L C -0.253 176.448 176.870 -0.281 0.000 0.973 214 L CA 0.181 54.946 54.840 -0.125 0.000 0.842 214 L CB 1.809 43.830 42.059 -0.062 0.000 1.239 214 L HN 0.780 nan 8.230 nan 0.000 0.406 215 T N 1.807 116.164 114.554 -0.329 0.000 2.838 215 T HA 0.917 5.267 4.350 0.000 0.000 0.292 215 T C -0.563 173.964 174.700 -0.288 0.000 1.113 215 T CA -0.203 61.603 62.100 -0.490 0.000 1.008 215 T CB 1.661 70.058 68.868 -0.786 0.000 1.259 215 T HN 1.033 nan 8.240 nan 0.000 0.520 216 V N -2.402 117.336 119.914 -0.292 0.000 3.049 216 V HA 0.961 5.081 4.120 0.000 0.000 0.309 216 V C -0.406 175.716 176.094 0.048 0.000 1.148 216 V CA -1.356 60.883 62.300 -0.101 0.000 0.990 216 V CB 1.259 32.946 31.823 -0.227 0.000 1.039 216 V HN 1.513 nan 8.190 nan 0.000 0.430 217 A N 2.552 125.471 122.820 0.165 0.000 2.260 217 A HA 0.846 5.166 4.320 0.000 0.000 0.308 217 A C 0.370 178.081 177.584 0.213 0.000 1.254 217 A CA 0.158 52.318 52.037 0.205 0.000 0.874 217 A CB 0.277 19.392 19.000 0.191 0.000 1.153 217 A HN 1.845 nan 8.150 nan 0.000 0.527 218 S N 3.267 119.113 115.700 0.244 0.000 2.578 218 S HA 0.824 5.294 4.470 0.000 0.000 0.301 218 S C -2.814 171.953 174.600 0.278 0.000 1.091 218 S CA -1.579 56.828 58.200 0.344 0.000 1.032 218 S CB 1.782 65.303 63.200 0.535 0.000 1.064 218 S HN 0.546 nan 8.310 nan 0.000 0.508 219 P HA 0.318 nan 4.420 nan 0.000 0.274 219 P C -0.037 177.353 177.300 0.150 0.000 1.237 219 P CA -0.447 62.752 63.100 0.165 0.000 0.793 219 P CB 1.265 32.949 31.700 -0.026 0.000 0.977 220 A N 2.091 124.930 122.820 0.032 0.000 2.229 220 A HA 0.332 4.652 4.320 0.000 0.000 0.211 220 A C 1.324 178.880 177.584 -0.047 0.000 1.193 220 A CA 0.401 52.473 52.037 0.060 0.000 0.879 220 A CB -0.649 18.438 19.000 0.145 0.000 0.911 220 A HN 0.625 nan 8.150 nan 0.000 0.492 221 G N 1.067 109.773 108.800 -0.157 0.000 2.334 221 G HA2 0.391 4.351 3.960 0.000 0.000 0.261 221 G HA3 0.391 4.351 3.960 0.000 0.000 0.261 221 G C -1.391 173.489 174.900 -0.033 0.000 1.257 221 G CA -0.671 44.380 45.100 -0.082 0.000 0.935 221 G HN 0.084 nan 8.290 nan 0.000 0.480 222 P HA -0.165 nan 4.420 nan 0.000 0.215 222 P C 1.356 178.616 177.300 -0.066 0.000 1.163 222 P CA 1.218 64.296 63.100 -0.037 0.000 0.894 222 P CB 0.307 31.994 31.700 -0.022 0.000 0.791 223 D N -0.844 119.534 120.400 -0.037 0.000 2.144 223 D HA -0.148 4.492 4.640 0.000 0.000 0.199 223 D C 1.803 178.056 176.300 -0.078 0.000 0.984 223 D CA 1.088 55.059 54.000 -0.047 0.000 0.834 223 D CB -0.332 40.456 40.800 -0.019 0.000 0.955 223 D HN 0.188 nan 8.370 nan 0.000 0.465 224 K N 0.796 121.122 120.400 -0.123 0.000 2.025 224 K HA -0.041 4.279 4.320 0.000 0.000 0.207 224 K C 2.448 178.971 176.600 -0.128 0.000 1.049 224 K CA 0.352 56.540 56.287 -0.165 0.000 0.933 224 K CB -0.576 31.711 32.500 -0.354 0.000 0.714 224 K HN 0.281 nan 8.250 nan 0.000 0.438 225 I N 1.487 121.963 120.570 -0.157 0.000 2.163 225 I HA -0.297 3.873 4.170 0.000 0.000 0.243 225 I C 2.174 178.175 176.117 -0.194 0.000 1.085 225 I CA 1.433 62.592 61.300 -0.234 0.000 1.347 225 I CB -0.309 37.453 38.000 -0.397 0.000 1.044 225 I HN 0.160 nan 8.210 nan 0.000 0.408 226 K N 0.271 120.583 120.400 -0.146 0.000 2.281 226 K HA -0.117 4.203 4.320 0.000 0.000 0.203 226 K C 1.953 178.521 176.600 -0.053 0.000 1.046 226 K CA 0.919 57.147 56.287 -0.099 0.000 0.938 226 K CB -0.087 32.367 32.500 -0.076 0.000 0.737 226 K HN 0.216 nan 8.250 nan 0.000 0.458 227 V N 1.752 121.633 119.914 -0.054 0.000 2.488 227 V HA -0.100 4.020 4.120 0.000 0.000 0.246 227 V C 1.219 177.298 176.094 -0.025 0.000 1.046 227 V CA 0.820 63.100 62.300 -0.033 0.000 1.053 227 V CB -0.331 31.459 31.823 -0.056 0.000 0.679 227 V HN 0.204 nan 8.190 nan 0.000 0.458 228 L N 0.241 121.443 121.223 -0.036 0.000 2.483 228 L HA 0.110 4.450 4.340 0.000 0.000 0.275 228 L C 0.356 177.299 176.870 0.121 0.000 1.220 228 L CA 0.253 55.085 54.840 -0.014 0.000 0.833 228 L CB -0.214 41.870 42.059 0.043 0.000 1.102 228 L HN 0.315 nan 8.230 nan 0.000 0.490 229 H N 3.472 122.534 119.070 -0.013 0.000 2.726 229 H HA 0.165 4.721 4.556 0.000 0.000 0.244 229 H C 0.877 176.229 175.328 0.040 0.000 1.669 229 H CA -0.593 55.452 56.048 -0.006 0.000 1.293 229 H CB 0.512 30.265 29.762 -0.015 0.000 1.640 229 H HN 0.582 nan 8.280 nan 0.000 0.553 230 L N 1.039 122.359 121.223 0.161 0.000 1.978 230 L HA -0.295 4.045 4.340 0.000 0.000 0.218 230 L C 2.325 179.324 176.870 0.215 0.000 1.075 230 L CA 1.666 56.617 54.840 0.184 0.000 0.767 230 L CB -0.326 41.728 42.059 -0.008 0.000 0.890 230 L HN 0.502 nan 8.230 nan 0.000 0.434 231 K N -0.285 120.182 120.400 0.112 0.000 2.026 231 K HA -0.182 4.138 4.320 0.000 0.000 0.208 231 K C 1.811 178.473 176.600 0.104 0.000 1.048 231 K CA 1.674 58.019 56.287 0.096 0.000 0.929 231 K CB -0.241 32.283 32.500 0.039 0.000 0.713 231 K HN 0.310 nan 8.250 nan 0.000 0.439 232 D N 0.549 121.002 120.400 0.089 0.000 2.144 232 D HA -0.132 4.508 4.640 0.000 0.000 0.199 232 D C 1.896 178.220 176.300 0.040 0.000 0.984 232 D CA 1.224 55.264 54.000 0.065 0.000 0.834 232 D CB -0.027 40.821 40.800 0.080 0.000 0.955 232 D HN 0.212 nan 8.370 nan 0.000 0.465 233 M N 0.145 119.778 119.600 0.054 0.000 2.077 233 M HA -0.148 4.332 4.480 0.000 0.000 0.261 233 M C 1.920 178.198 176.300 -0.037 0.000 1.070 233 M CA 1.241 56.488 55.300 -0.089 0.000 1.125 233 M CB -0.205 32.316 32.600 -0.132 0.000 1.339 233 M HN -0.154 nan 8.290 nan 0.000 0.409 234 D N 0.182 120.738 120.400 0.260 0.000 2.190 234 D HA -0.250 4.391 4.640 0.000 0.000 0.200 234 D C 1.971 178.347 176.300 0.126 0.000 0.992 234 D CA 1.349 55.543 54.000 0.322 0.000 0.854 234 D CB -0.057 41.008 40.800 0.441 0.000 0.936 234 D HN 0.349 nan 8.370 nan 0.000 0.462 235 Q N -0.953 118.897 119.800 0.082 0.000 2.234 235 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 235 Q C 1.247 177.260 176.000 0.022 0.000 0.980 235 Q CA 1.018 56.851 55.803 0.050 0.000 0.869 235 Q CB 0.157 28.919 28.738 0.040 0.000 0.912 235 Q HN 0.323 nan 8.270 nan 0.000 0.436 236 Q N -0.579 119.208 119.800 -0.021 0.000 2.319 236 Q HA 0.224 4.564 4.340 0.000 0.000 0.209 236 Q C 0.037 175.991 176.000 -0.075 0.000 0.884 236 Q CA 0.209 55.989 55.803 -0.040 0.000 0.938 236 Q CB 0.715 29.409 28.738 -0.074 0.000 1.098 236 Q HN 0.319 nan 8.270 nan 0.000 0.517 237 L N 0.531 121.682 121.223 -0.120 0.000 2.344 237 L HA 0.311 4.651 4.340 0.000 0.000 0.272 237 L C 0.956 177.789 176.870 -0.063 0.000 1.035 237 L CA -0.522 54.199 54.840 -0.198 0.000 0.807 237 L CB 1.131 42.895 42.059 -0.493 0.000 1.237 237 L HN -0.144 nan 8.230 nan 0.000 0.442 238 D N 1.120 121.464 120.400 -0.093 0.000 2.240 238 D HA 0.100 4.740 4.640 0.000 0.000 0.206 238 D C -0.322 176.121 176.300 0.238 0.000 0.963 238 D CA 1.301 55.350 54.000 0.082 0.000 0.863 238 D CB 0.645 41.496 40.800 0.085 0.000 0.973 238 D HN 0.346 nan 8.370 nan 0.000 0.501 239 F N -2.354 117.577 119.950 -0.032 0.000 2.799 239 F HA 0.449 4.976 4.527 0.000 0.000 0.316 239 F C -2.256 173.532 175.800 -0.020 0.000 1.155 239 F CA -1.722 56.308 58.000 0.049 0.000 0.916 239 F CB 0.312 39.326 39.000 0.024 0.000 1.294 239 F HN -0.345 nan 8.300 nan 0.000 0.447 240 W N 1.741 123.146 121.300 0.175 0.000 2.475 240 W HA 0.543 5.203 4.660 0.000 0.000 0.317 240 W C -0.611 175.963 176.519 0.091 0.000 1.046 240 W CA -0.682 56.684 57.345 0.035 0.000 1.215 240 W CB 1.419 30.809 29.460 -0.116 0.000 1.335 240 W HN 0.324 nan 8.180 nan 0.000 0.471 241 N N 3.851 122.729 118.700 0.296 0.000 2.645 241 N HA 0.139 4.879 4.740 0.000 0.000 0.233 241 N C -0.950 174.654 175.510 0.157 0.000 1.058 241 N CA -0.494 52.707 53.050 0.252 0.000 0.942 241 N CB 1.001 39.680 38.487 0.320 0.000 1.210 241 N HN 0.333 nan 8.380 nan 0.000 0.512 242 L N 2.663 123.917 121.223 0.052 0.000 2.433 242 L HA 0.184 4.524 4.340 0.000 0.000 0.275 242 L C 0.528 177.319 176.870 -0.132 0.000 1.128 242 L CA 0.342 55.154 54.840 -0.047 0.000 0.875 242 L CB 0.208 42.191 42.059 -0.127 0.000 1.171 242 L HN 0.400 nan 8.230 nan 0.000 0.463 243 M N 6.406 125.871 119.600 -0.225 0.000 3.436 243 M HA 0.204 4.684 4.480 0.000 0.000 0.240 243 M C 0.737 176.546 176.300 -0.818 0.000 1.469 243 M CA -0.033 54.820 55.300 -0.745 0.000 1.622 243 M CB -0.006 32.288 32.600 -0.509 0.000 1.098 243 M HN 0.779 nan 8.290 nan 0.000 0.568 244 A N 3.168 125.608 122.820 -0.632 0.000 3.077 244 A HA 0.383 4.703 4.320 0.000 0.000 0.255 244 A C -0.688 176.559 177.584 -0.561 0.000 1.728 244 A CA -0.153 51.700 52.037 -0.306 0.000 1.383 244 A CB -0.957 18.005 19.000 -0.064 0.000 1.097 244 A HN 0.734 nan 8.150 nan 0.000 0.634 245 Y N -4.603 115.444 120.300 -0.422 0.000 2.788 245 Y HA 0.533 5.083 4.550 0.000 0.000 0.335 245 Y C -0.257 175.509 175.900 -0.225 0.000 1.287 245 Y CA -1.857 55.959 58.100 -0.474 0.000 1.068 245 Y CB 0.213 38.610 38.460 -0.105 0.000 1.340 245 Y HN 0.175 nan 8.280 nan 0.000 0.449 246 D N -0.619 119.952 120.400 0.286 0.000 2.870 246 D HA -0.201 4.439 4.640 0.000 0.000 0.228 246 D C 0.264 176.820 176.300 0.427 0.000 1.147 246 D CA 1.031 55.275 54.000 0.407 0.000 0.757 246 D CB -1.241 39.791 40.800 0.386 0.000 1.091 246 D HN 0.647 nan 8.370 nan 0.000 0.429 247 Y N -0.739 119.714 120.300 0.254 0.000 2.509 247 Y HA 0.309 4.859 4.550 0.000 0.000 0.293 247 Y C 1.648 177.812 175.900 0.441 0.000 1.133 247 Y CA 0.693 58.915 58.100 0.203 0.000 1.283 247 Y CB 0.170 38.783 38.460 0.255 0.000 1.001 247 Y HN 0.257 nan 8.280 nan 0.000 0.555 248 A N -1.491 121.667 122.820 0.563 0.000 2.572 248 A HA 0.822 5.142 4.320 0.000 0.000 0.295 248 A C 0.129 177.689 177.584 -0.040 0.000 1.072 248 A CA 0.030 52.258 52.037 0.319 0.000 0.691 248 A CB 1.235 20.403 19.000 0.280 0.000 1.291 248 A HN 0.268 nan 8.150 nan 0.000 0.404 249 G N -0.754 107.644 108.800 -0.670 0.000 2.364 249 G HA2 0.521 4.481 3.960 0.000 0.000 0.286 249 G HA3 0.521 4.481 3.960 0.000 0.000 0.286 249 G C 0.861 175.294 174.900 -0.777 0.000 1.241 249 G CA 0.836 45.373 45.100 -0.938 0.000 0.887 249 G HN 1.803 nan 8.290 nan 0.000 0.484 250 S N -0.347 115.050 115.700 -0.505 0.000 2.440 250 S HA -0.085 4.385 4.470 0.000 0.000 0.238 250 S C 1.987 176.628 174.600 0.068 0.000 1.010 250 S CA 2.226 60.403 58.200 -0.038 0.000 0.972 250 S CB -0.637 62.596 63.200 0.057 0.000 0.774 250 S HN 1.121 nan 8.310 nan 0.000 0.501 251 F N 1.569 121.632 119.950 0.187 0.000 2.811 251 F HA 0.490 5.017 4.527 0.000 0.000 0.301 251 F C 0.506 176.436 175.800 0.216 0.000 1.151 251 F CA -0.915 57.187 58.000 0.170 0.000 1.412 251 F CB -0.884 38.181 39.000 0.108 0.000 1.113 251 F HN -0.037 nan 8.300 nan 0.000 0.579 252 S N 0.070 115.800 115.700 0.050 0.000 2.578 252 S HA 0.249 4.719 4.470 0.000 0.000 0.283 252 S C 1.068 175.839 174.600 0.285 0.000 1.195 252 S CA -0.465 57.849 58.200 0.189 0.000 1.050 252 S CB 1.775 65.024 63.200 0.082 0.000 1.012 252 S HN 0.210 nan 8.310 nan 0.000 0.511 253 S N 1.088 116.913 115.700 0.209 0.000 2.387 253 S HA 0.119 4.589 4.470 0.000 0.000 0.226 253 S C 0.488 175.218 174.600 0.217 0.000 1.026 253 S CA 0.837 59.136 58.200 0.165 0.000 0.972 253 S CB -0.231 63.024 63.200 0.091 0.000 0.814 253 S HN 0.474 nan 8.310 nan 0.000 0.477 254 L N 0.548 121.875 121.223 0.175 0.000 2.309 254 L HA 0.446 4.786 4.340 0.000 0.000 0.261 254 L C 0.187 176.931 176.870 -0.211 0.000 1.021 254 L CA -0.941 53.959 54.840 0.099 0.000 0.823 254 L CB 1.779 43.819 42.059 -0.032 0.000 1.366 254 L HN 0.050 nan 8.230 nan 0.000 0.423 255 S N -0.268 115.127 115.700 -0.510 0.000 2.573 255 S HA 0.707 5.177 4.470 0.000 0.000 0.277 255 S C -0.018 173.956 174.600 -1.043 0.000 1.346 255 S CA 0.154 57.465 58.200 -1.482 0.000 1.034 255 S CB 1.257 63.757 63.200 -1.165 0.000 0.879 255 S HN 0.948 nan 8.310 nan 0.000 0.528 256 G N 0.456 108.536 108.800 -1.200 0.000 2.495 256 G HA2 0.429 4.389 3.960 0.000 0.000 0.294 256 G HA3 0.429 4.389 3.960 0.000 0.000 0.294 256 G C -1.703 172.942 174.900 -0.426 0.000 1.397 256 G CA -0.963 43.752 45.100 -0.643 0.000 0.790 256 G HN 0.785 nan 8.290 nan 0.000 0.486 257 H N 0.367 119.410 119.070 -0.045 0.000 2.610 257 H HA 0.200 4.756 4.556 0.000 0.000 0.336 257 H C 0.989 176.433 175.328 0.193 0.000 1.087 257 H CA 0.508 56.592 56.048 0.060 0.000 1.405 257 H CB 1.994 31.787 29.762 0.052 0.000 1.460 257 H HN 0.723 nan 8.280 nan 0.000 0.538 258 Q N 1.552 121.522 119.800 0.283 0.000 2.408 258 Q HA 0.303 4.643 4.340 0.000 0.000 0.205 258 Q C 0.516 176.453 176.000 -0.105 0.000 0.919 258 Q CA 0.631 56.565 55.803 0.217 0.000 0.932 258 Q CB 0.875 29.732 28.738 0.198 0.000 1.058 258 Q HN 0.511 nan 8.270 nan 0.000 0.517 259 A N 1.475 124.254 122.820 -0.067 0.000 2.515 259 A HA 0.149 4.469 4.320 0.000 0.000 0.253 259 A C -0.596 176.972 177.584 -0.027 0.000 0.863 259 A CA -0.704 51.143 52.037 -0.317 0.000 1.124 259 A CB -0.259 18.628 19.000 -0.189 0.000 1.214 259 A HN 0.446 nan 8.150 nan 0.000 0.470 260 N N 0.397 119.197 118.700 0.167 0.000 2.441 260 N HA 0.095 4.835 4.740 0.000 0.000 0.251 260 N C 0.875 176.416 175.510 0.051 0.000 1.242 260 N CA 0.274 53.370 53.050 0.077 0.000 0.898 260 N CB 1.291 39.829 38.487 0.085 0.000 1.100 260 N HN -0.050 nan 8.380 nan 0.000 0.443 261 V N 0.900 120.700 119.914 -0.191 0.000 2.488 261 V HA -0.052 4.068 4.120 0.000 0.000 0.246 261 V C -0.060 175.718 176.094 -0.527 0.000 1.046 261 V CA 1.287 63.282 62.300 -0.508 0.000 1.053 261 V CB -0.758 30.442 31.823 -1.039 0.000 0.679 261 V HN 0.603 nan 8.190 nan 0.000 0.458 262 Y N -0.718 119.530 120.300 -0.086 0.000 2.562 262 Y HA 0.383 4.933 4.550 0.000 0.000 0.343 262 Y C 0.379 176.267 175.900 -0.019 0.000 1.025 262 Y CA -1.724 56.348 58.100 -0.047 0.000 1.082 262 Y CB 0.592 39.018 38.460 -0.057 0.000 1.264 262 Y HN -0.050 nan 8.280 nan 0.000 0.478 263 N N 1.396 120.201 118.700 0.175 0.000 2.518 263 N HA -0.065 4.675 4.740 0.000 0.000 0.266 263 N C -1.250 174.300 175.510 0.066 0.000 1.196 263 N CA -0.019 53.081 53.050 0.083 0.000 0.947 263 N CB 0.693 39.204 38.487 0.041 0.000 1.098 263 N HN 0.701 nan 8.380 nan 0.000 0.450 264 D N 1.900 122.328 120.400 0.048 0.000 2.428 264 D HA 0.061 4.701 4.640 0.000 0.000 0.221 264 D C 1.231 177.535 176.300 0.007 0.000 1.123 264 D CA -0.318 53.700 54.000 0.030 0.000 0.869 264 D CB 0.872 41.701 40.800 0.048 0.000 1.032 264 D HN 0.654 nan 8.370 nan 0.000 0.506 265 T N -0.241 114.310 114.554 -0.006 0.000 2.977 265 T HA -0.172 4.178 4.350 0.000 0.000 0.271 265 T C 1.671 176.360 174.700 -0.017 0.000 1.105 265 T CA 1.291 63.382 62.100 -0.016 0.000 1.116 265 T CB -0.094 68.760 68.868 -0.024 0.000 0.878 265 T HN 0.264 nan 8.240 nan 0.000 0.509 266 S N 0.571 116.263 115.700 -0.013 0.000 2.501 266 S HA 0.150 4.620 4.470 0.000 0.000 0.220 266 S C 0.978 175.566 174.600 -0.020 0.000 0.997 266 S CA -0.018 58.172 58.200 -0.015 0.000 0.919 266 S CB -0.218 62.975 63.200 -0.011 0.000 0.778 266 S HN 0.470 nan 8.310 nan 0.000 0.523 267 N N 1.155 119.845 118.700 -0.017 0.000 2.679 267 N HA 0.275 5.015 4.740 0.000 0.000 0.240 267 N C -2.461 173.033 175.510 -0.028 0.000 1.537 267 N CA -1.570 51.462 53.050 -0.031 0.000 0.793 267 N CB 1.193 39.657 38.487 -0.038 0.000 1.391 267 N HN 0.029 nan 8.380 nan 0.000 0.524 268 P HA -0.150 nan 4.420 nan 0.000 0.217 268 P C 1.515 178.785 177.300 -0.049 0.000 1.148 268 P CA 0.751 63.831 63.100 -0.033 0.000 0.828 268 P CB 0.621 32.298 31.700 -0.039 0.000 0.783 269 L N 0.311 121.497 121.223 -0.062 0.000 2.265 269 L HA -0.110 4.230 4.340 0.000 0.000 0.215 269 L C 2.631 179.439 176.870 -0.103 0.000 1.117 269 L CA 1.811 56.605 54.840 -0.078 0.000 0.782 269 L CB -0.893 41.119 42.059 -0.078 0.000 0.914 269 L HN 0.147 nan 8.230 nan 0.000 0.441 270 S N -2.067 113.566 115.700 -0.111 0.000 2.527 270 S HA -0.041 4.429 4.470 0.000 0.000 0.222 270 S C 1.098 175.665 174.600 -0.055 0.000 0.985 270 S CA 0.435 58.525 58.200 -0.183 0.000 0.921 270 S CB -0.410 62.647 63.200 -0.239 0.000 0.772 270 S HN 0.441 nan 8.310 nan 0.000 0.529 271 T N -0.381 114.185 114.554 0.020 0.000 3.401 271 T HA 0.449 4.799 4.350 0.000 0.000 0.341 271 T C -1.872 172.828 174.700 0.000 0.000 1.674 271 T CA -1.528 60.624 62.100 0.088 0.000 1.600 271 T CB 1.258 70.192 68.868 0.111 0.000 0.974 271 T HN 0.034 nan 8.240 nan 0.000 0.672 272 P HA 0.025 nan 4.420 nan 0.000 0.221 272 P C -0.247 176.721 177.300 -0.552 0.000 1.145 272 P CA 0.658 63.629 63.100 -0.216 0.000 0.795 272 P CB 0.019 31.680 31.700 -0.064 0.000 0.775 273 F N -0.198 119.674 119.950 -0.130 0.000 2.650 273 F HA 0.442 4.969 4.527 0.000 0.000 0.320 273 F C 0.135 175.723 175.800 -0.353 0.000 1.091 273 F CA -0.865 56.916 58.000 -0.367 0.000 0.962 273 F CB 1.453 39.971 39.000 -0.804 0.000 1.363 273 F HN -0.168 nan 8.300 nan 0.000 0.482 274 N N -2.657 115.934 118.700 -0.181 0.000 2.446 274 N HA 0.279 5.019 4.740 0.000 0.000 0.272 274 N C -0.724 174.773 175.510 -0.021 0.000 1.127 274 N CA -0.649 52.379 53.050 -0.038 0.000 0.896 274 N CB 1.583 40.086 38.487 0.026 0.000 1.658 274 N HN 0.369 nan 8.380 nan 0.000 0.483 275 T N 0.081 114.691 114.554 0.093 0.000 2.788 275 T HA -0.212 4.138 4.350 0.000 0.000 0.268 275 T C 1.442 176.194 174.700 0.088 0.000 1.044 275 T CA 1.807 63.979 62.100 0.120 0.000 1.139 275 T CB -0.283 68.650 68.868 0.108 0.000 0.867 275 T HN 0.654 nan 8.240 nan 0.000 0.454 276 Q N 1.139 120.959 119.800 0.034 0.000 2.061 276 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 276 Q C 2.298 178.365 176.000 0.112 0.000 0.984 276 Q CA 2.066 57.944 55.803 0.125 0.000 0.846 276 Q CB -0.972 27.871 28.738 0.175 0.000 0.902 276 Q HN 0.429 nan 8.270 nan 0.000 0.421 277 T N 0.265 114.863 114.554 0.074 0.000 2.720 277 T HA -0.176 4.174 4.350 0.000 0.000 0.268 277 T C 1.669 176.391 174.700 0.037 0.000 1.037 277 T CA 1.493 63.618 62.100 0.042 0.000 1.144 277 T CB -0.635 68.238 68.868 0.009 0.000 0.864 277 T HN 0.500 nan 8.240 nan 0.000 0.444 278 A N 1.161 124.018 122.820 0.062 0.000 1.877 278 A HA 0.023 4.343 4.320 0.000 0.000 0.216 278 A C 2.304 179.998 177.584 0.184 0.000 1.186 278 A CA 1.195 53.292 52.037 0.100 0.000 0.620 278 A CB -0.869 18.231 19.000 0.166 0.000 0.822 278 A HN 0.478 nan 8.150 nan 0.000 0.443 279 L N -0.420 120.906 121.223 0.172 0.000 2.131 279 L HA -0.200 4.140 4.340 0.000 0.000 0.210 279 L C 1.990 178.914 176.870 0.090 0.000 1.092 279 L CA 1.282 56.210 54.840 0.146 0.000 0.759 279 L CB -0.665 41.446 42.059 0.086 0.000 0.903 279 L HN 0.335 nan 8.230 nan 0.000 0.435 280 D N 0.161 120.598 120.400 0.062 0.000 2.117 280 D HA -0.157 4.484 4.640 0.000 0.000 0.197 280 D C 2.377 178.667 176.300 -0.016 0.000 0.987 280 D CA 1.188 55.203 54.000 0.025 0.000 0.829 280 D CB -0.131 40.684 40.800 0.025 0.000 0.961 280 D HN 0.269 nan 8.370 nan 0.000 0.460 281 L N -0.418 120.774 121.223 -0.052 0.000 2.027 281 L HA -0.193 4.147 4.340 0.000 0.000 0.206 281 L C 2.472 179.223 176.870 -0.197 0.000 1.074 281 L CA 0.996 55.747 54.840 -0.149 0.000 0.745 281 L CB -0.515 41.403 42.059 -0.235 0.000 0.898 281 L HN 0.038 nan 8.230 nan 0.000 0.433 282 Y N 0.307 120.514 120.300 -0.155 0.000 2.097 282 Y HA -0.256 4.295 4.550 0.000 0.000 0.282 282 Y C 2.845 178.616 175.900 -0.215 0.000 1.152 282 Y CA 1.535 59.483 58.100 -0.255 0.000 1.136 282 Y CB -0.366 37.893 38.460 -0.335 0.000 0.975 282 Y HN 0.021 nan 8.280 nan 0.000 0.498 283 R N -0.497 120.009 120.500 0.010 0.000 2.066 283 R HA -0.107 4.233 4.340 0.000 0.000 0.232 283 R C 2.477 178.756 176.300 -0.036 0.000 1.131 283 R CA 1.135 57.219 56.100 -0.027 0.000 0.955 283 R CB -0.692 29.596 30.300 -0.020 0.000 0.851 283 R HN 0.299 nan 8.270 nan 0.000 0.432 284 A N 0.759 123.556 122.820 -0.039 0.000 2.070 284 A HA -0.057 4.263 4.320 0.000 0.000 0.220 284 A C 2.141 179.694 177.584 -0.052 0.000 1.159 284 A CA 1.536 53.548 52.037 -0.041 0.000 0.656 284 A CB -0.676 18.298 19.000 -0.042 0.000 0.800 284 A HN 0.469 nan 8.150 nan 0.000 0.453 285 G N -2.054 106.702 108.800 -0.073 0.000 2.920 285 G HA2 0.355 4.315 3.960 0.000 0.000 0.208 285 G HA3 0.355 4.315 3.960 0.000 0.000 0.208 285 G C 1.099 175.969 174.900 -0.051 0.000 1.159 285 G CA 0.523 45.577 45.100 -0.078 0.000 0.784 285 G HN 1.609 nan 8.290 nan 0.000 0.535 286 G N -1.401 107.374 108.800 -0.042 0.000 2.176 286 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 286 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 286 G C 0.153 175.042 174.900 -0.019 0.000 0.986 286 G CA 0.013 45.100 45.100 -0.021 0.000 0.643 286 G HN 0.679 nan 8.290 nan 0.000 0.522 287 V N 3.449 123.327 119.914 -0.061 0.000 2.432 287 V HA 0.432 4.552 4.120 0.000 0.000 0.271 287 V C -1.107 174.943 176.094 -0.074 0.000 1.046 287 V CA -1.330 60.912 62.300 -0.097 0.000 0.945 287 V CB 1.248 32.867 31.823 -0.339 0.000 0.992 287 V HN 0.271 nan 8.190 nan 0.000 0.471 288 P HA 0.123 nan 4.420 nan 0.000 0.271 288 P C 0.609 177.885 177.300 -0.040 0.000 1.216 288 P CA -0.079 63.010 63.100 -0.018 0.000 0.776 288 P CB 1.317 33.025 31.700 0.013 0.000 0.881 289 A N 4.404 127.196 122.820 -0.046 0.000 1.948 289 A HA -0.251 4.069 4.320 0.000 0.000 0.220 289 A C 1.633 179.194 177.584 -0.039 0.000 1.177 289 A CA 2.174 54.176 52.037 -0.059 0.000 0.636 289 A CB -1.506 17.458 19.000 -0.059 0.000 0.815 289 A HN 0.719 nan 8.150 nan 0.000 0.449 290 N N -0.737 117.952 118.700 -0.018 0.000 2.571 290 N HA -0.047 4.693 4.740 0.000 0.000 0.189 290 N C 0.780 176.301 175.510 0.020 0.000 1.154 290 N CA 1.059 54.104 53.050 -0.009 0.000 0.907 290 N CB -0.204 38.267 38.487 -0.026 0.000 0.977 290 N HN 0.545 nan 8.380 nan 0.000 0.449 291 K N -0.216 120.216 120.400 0.054 0.000 2.374 291 K HA 0.306 4.626 4.320 0.000 0.000 0.202 291 K C -0.268 176.455 176.600 0.205 0.000 1.040 291 K CA -0.090 56.298 56.287 0.169 0.000 1.085 291 K CB 0.820 33.471 32.500 0.252 0.000 0.873 291 K HN 0.222 nan 8.250 nan 0.000 0.539 292 I N 2.254 122.847 120.570 0.038 0.000 2.307 292 I HA 0.151 4.321 4.170 0.000 0.000 0.289 292 I C -0.376 175.728 176.117 -0.020 0.000 1.021 292 I CA -0.894 60.388 61.300 -0.029 0.000 1.224 292 I CB 1.551 39.427 38.000 -0.208 0.000 1.376 292 I HN -0.291 nan 8.210 nan 0.000 0.470 293 V N 7.101 127.030 119.914 0.025 0.000 2.432 293 V HA 0.161 4.281 4.120 0.000 0.000 0.275 293 V C 0.103 176.167 176.094 -0.049 0.000 1.043 293 V CA -0.664 61.615 62.300 -0.035 0.000 0.925 293 V CB 1.607 33.406 31.823 -0.041 0.000 0.985 293 V HN 0.436 nan 8.190 nan 0.000 0.466 294 L N 5.951 127.120 121.223 -0.090 0.000 2.407 294 L HA 0.537 4.877 4.340 0.000 0.000 0.282 294 L C 0.865 177.657 176.870 -0.131 0.000 1.110 294 L CA 0.530 55.319 54.840 -0.086 0.000 0.863 294 L CB 0.117 42.143 42.059 -0.055 0.000 1.207 294 L HN 0.723 nan 8.230 nan 0.000 0.454 295 G N 5.886 114.652 108.800 -0.057 0.000 2.442 295 G HA2 0.484 4.444 3.960 0.000 0.000 0.249 295 G HA3 0.484 4.444 3.960 0.000 0.000 0.249 295 G C -0.542 174.425 174.900 0.112 0.000 1.263 295 G CA -0.550 44.582 45.100 0.055 0.000 0.846 295 G HN 0.626 nan 8.290 nan 0.000 0.555 296 M N 2.898 122.581 119.600 0.139 0.000 2.484 296 M HA 0.347 4.828 4.480 0.000 0.000 0.289 296 M C -2.575 173.862 176.300 0.229 0.000 1.206 296 M CA -1.824 53.569 55.300 0.155 0.000 0.892 296 M CB 3.523 36.102 32.600 -0.036 0.000 1.712 296 M HN 0.296 nan 8.290 nan 0.000 0.462 297 P HA 0.288 nan 4.420 nan 0.000 0.282 297 P C -0.845 176.423 177.300 -0.053 0.000 1.249 297 P CA -0.329 62.644 63.100 -0.212 0.000 0.806 297 P CB 1.110 32.348 31.700 -0.770 0.000 0.984 298 L N 3.280 124.562 121.223 0.099 0.000 3.094 298 L HA 0.300 4.640 4.340 0.000 0.000 0.254 298 L C -0.367 176.676 176.870 0.289 0.000 1.298 298 L CA -0.373 54.562 54.840 0.158 0.000 1.050 298 L CB -0.527 41.636 42.059 0.172 0.000 1.420 298 L HN 0.494 nan 8.230 nan 0.000 0.548 299 Y N -3.147 117.238 120.300 0.142 0.000 2.725 299 Y HA 0.815 5.365 4.550 0.000 0.000 0.333 299 Y C -0.338 175.702 175.900 0.233 0.000 1.242 299 Y CA -1.394 56.806 58.100 0.167 0.000 1.059 299 Y CB 0.769 39.275 38.460 0.077 0.000 1.306 299 Y HN -0.123 nan 8.280 nan 0.000 0.454 300 G N 0.926 109.949 108.800 0.371 0.000 2.481 300 G HA2 0.670 4.630 3.960 0.000 0.000 0.315 300 G HA3 0.670 4.630 3.960 0.000 0.000 0.315 300 G C -1.553 173.592 174.900 0.408 0.000 1.231 300 G CA -1.447 43.868 45.100 0.359 0.000 0.968 300 G HN 0.539 nan 8.290 nan 0.000 0.482 301 R N 0.754 121.425 120.500 0.284 0.000 2.343 301 R HA 0.467 4.807 4.340 0.000 0.000 0.320 301 R C -0.118 176.131 176.300 -0.084 0.000 0.956 301 R CA -0.401 55.761 56.100 0.103 0.000 0.836 301 R CB 1.656 31.991 30.300 0.059 0.000 1.151 301 R HN 0.699 nan 8.270 nan 0.000 0.450 302 S N 2.211 117.792 115.700 -0.199 0.000 2.651 302 S HA 0.732 5.202 4.470 0.000 0.000 0.291 302 S C -0.479 173.623 174.600 -0.829 0.000 1.141 302 S CA -0.629 57.346 58.200 -0.375 0.000 1.027 302 S CB 1.163 64.277 63.200 -0.143 0.000 1.043 302 S HN 0.364 nan 8.310 nan 0.000 0.530 303 F N 0.209 119.924 119.950 -0.391 0.000 2.562 303 F HA 0.687 5.214 4.527 0.000 0.000 0.319 303 F C 0.349 176.076 175.800 -0.122 0.000 1.154 303 F CA -0.793 57.039 58.000 -0.281 0.000 0.931 303 F CB 1.808 40.537 39.000 -0.452 0.000 1.198 303 F HN 0.930 nan 8.300 nan 0.000 0.444 304 A N 2.464 125.492 122.820 0.347 0.000 2.293 304 A HA 0.569 4.889 4.320 0.000 0.000 0.302 304 A C 0.332 178.140 177.584 0.372 0.000 1.119 304 A CA -0.677 51.637 52.037 0.462 0.000 0.823 304 A CB 0.243 19.546 19.000 0.504 0.000 1.097 304 A HN 0.882 nan 8.150 nan 0.000 0.491 305 N N -0.027 118.857 118.700 0.307 0.000 2.714 305 N HA -0.138 4.602 4.740 0.000 0.000 0.253 305 N C -0.309 175.337 175.510 0.226 0.000 1.024 305 N CA 1.521 54.704 53.050 0.222 0.000 0.726 305 N CB -1.144 37.446 38.487 0.170 0.000 0.908 305 N HN 0.805 nan 8.380 nan 0.000 0.542 306 T N -1.075 113.632 114.554 0.255 0.000 2.893 306 T HA 0.295 4.645 4.350 0.000 0.000 0.291 306 T C 0.567 175.415 174.700 0.247 0.000 1.028 306 T CA -0.623 61.607 62.100 0.217 0.000 0.995 306 T CB 1.304 70.281 68.868 0.182 0.000 1.051 306 T HN -0.042 nan 8.240 nan 0.000 0.470 307 D N 1.884 122.357 120.400 0.122 0.000 2.323 307 D HA 0.280 4.920 4.640 0.000 0.000 0.209 307 D C 1.014 177.219 176.300 -0.158 0.000 0.973 307 D CA 0.905 54.953 54.000 0.079 0.000 0.874 307 D CB 0.417 41.227 40.800 0.016 0.000 0.930 307 D HN 0.834 nan 8.370 nan 0.000 0.521 308 G N -0.180 108.495 108.800 -0.209 0.000 2.327 308 G HA2 0.167 4.127 3.960 0.000 0.000 0.291 308 G HA3 0.167 4.127 3.960 0.000 0.000 0.291 308 G C -3.040 171.611 174.900 -0.414 0.000 1.290 308 G CA -1.031 43.809 45.100 -0.432 0.000 0.857 308 G HN -0.263 nan 8.290 nan 0.000 0.520 309 P HA 0.369 nan 4.420 nan 0.000 0.265 309 P C 0.847 177.885 177.300 -0.436 0.000 1.193 309 P CA 2.025 64.734 63.100 -0.651 0.000 0.765 309 P CB 0.890 32.097 31.700 -0.820 0.000 0.823 310 G N 1.022 109.562 108.800 -0.433 0.000 2.221 310 G HA2 -0.210 3.750 3.960 0.000 0.000 0.265 310 G HA3 -0.210 3.750 3.960 0.000 0.000 0.265 310 G C -0.020 174.764 174.900 -0.193 0.000 1.041 310 G CA -0.058 44.878 45.100 -0.273 0.000 0.807 310 G HN 0.478 nan 8.290 nan 0.000 0.502 311 K N -0.743 119.538 120.400 -0.198 0.000 2.395 311 K HA 0.565 4.885 4.320 0.000 0.000 0.245 311 K C -2.784 173.807 176.600 -0.014 0.000 1.017 311 K CA -2.197 54.031 56.287 -0.098 0.000 0.852 311 K CB 1.728 34.170 32.500 -0.096 0.000 1.311 311 K HN -0.085 nan 8.250 nan 0.000 0.452 312 P HA 0.068 nan 4.420 nan 0.000 0.269 312 P C -1.120 176.281 177.300 0.169 0.000 1.209 312 P CA 0.244 63.388 63.100 0.073 0.000 0.776 312 P CB 0.170 31.881 31.700 0.018 0.000 0.876 313 Y N -0.037 120.277 120.300 0.024 0.000 2.644 313 Y HA 0.733 5.283 4.550 0.000 0.000 0.338 313 Y C -1.226 174.731 175.900 0.095 0.000 1.119 313 Y CA -1.583 56.566 58.100 0.081 0.000 1.060 313 Y CB 1.265 39.812 38.460 0.145 0.000 1.294 313 Y HN 0.164 nan 8.280 nan 0.000 0.472 314 N N 0.961 119.711 118.700 0.083 0.000 2.609 314 N HA 0.528 5.269 4.740 0.000 0.000 0.268 314 N C -0.568 175.025 175.510 0.139 0.000 1.106 314 N CA 0.663 53.697 53.050 -0.027 0.000 0.823 314 N CB 1.257 39.754 38.487 0.016 0.000 1.263 314 N HN 1.470 nan 8.380 nan 0.000 0.533 315 G N 0.458 109.345 108.800 0.144 0.000 2.730 315 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 315 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 315 G C 0.286 175.408 174.900 0.369 0.000 1.343 315 G CA -0.285 44.954 45.100 0.231 0.000 0.826 315 G HN 1.223 nan 8.290 nan 0.000 0.582 316 V N -1.040 119.027 119.914 0.254 0.000 3.477 316 V HA 0.679 4.799 4.120 0.000 0.000 0.297 316 V C 1.764 178.057 176.094 0.332 0.000 1.433 316 V CA 1.112 63.518 62.300 0.176 0.000 1.052 316 V CB -0.282 31.528 31.823 -0.022 0.000 0.895 316 V HN 2.980 nan 8.190 nan 0.000 0.438 317 G N 1.087 110.089 108.800 0.335 0.000 2.697 317 G HA2 -0.182 3.778 3.960 0.000 0.000 0.240 317 G HA3 -0.182 3.778 3.960 0.000 0.000 0.240 317 G C -0.254 174.782 174.900 0.226 0.000 1.346 317 G CA 0.274 45.579 45.100 0.341 0.000 0.887 317 G HN 0.585 nan 8.290 nan 0.000 0.569 318 Q N -0.148 119.778 119.800 0.210 0.000 2.335 318 Q HA 0.633 4.974 4.340 0.000 0.000 0.180 318 Q C 0.834 176.586 176.000 -0.414 0.000 1.101 318 Q CA 0.488 56.277 55.803 -0.024 0.000 1.165 318 Q CB 0.321 29.055 28.738 -0.007 0.000 1.220 318 Q HN 1.751 nan 8.270 nan 0.000 0.626 319 G N -1.428 106.787 108.800 -0.974 0.000 2.645 319 G HA2 0.342 4.302 3.960 0.000 0.000 0.292 319 G HA3 0.342 4.302 3.960 0.000 0.000 0.292 319 G C 0.007 174.075 174.900 -1.387 0.000 1.415 319 G CA -0.216 43.789 45.100 -1.825 0.000 0.785 319 G HN 0.378 nan 8.290 nan 0.000 0.483 320 S N -1.091 113.939 115.700 -1.116 0.000 2.355 320 S HA -0.037 4.433 4.470 0.000 0.000 0.222 320 S C 1.283 175.158 174.600 -1.209 0.000 1.031 320 S CA 1.853 59.476 58.200 -0.963 0.000 0.993 320 S CB -0.161 62.579 63.200 -0.767 0.000 0.859 320 S HN 0.624 nan 8.310 nan 0.000 0.453 321 W N 1.120 122.284 121.300 -0.227 0.000 2.974 321 W HA 0.318 4.978 4.660 0.000 0.000 0.250 321 W C 0.211 176.637 176.519 -0.156 0.000 1.074 321 W CA -0.570 56.690 57.345 -0.142 0.000 1.410 321 W CB 0.592 30.002 29.460 -0.083 0.000 0.846 321 W HN 0.148 nan 8.180 nan 0.000 0.680 322 E N 0.587 120.755 120.200 -0.054 0.000 2.356 322 E HA 0.317 4.667 4.350 0.000 0.000 0.275 322 E C -0.568 175.910 176.600 -0.202 0.000 0.904 322 E CA -1.018 55.331 56.400 -0.084 0.000 0.757 322 E CB 0.849 30.529 29.700 -0.034 0.000 1.232 322 E HN -0.267 nan 8.360 nan 0.000 0.442 323 N N 0.774 119.384 118.700 -0.151 0.000 2.407 323 N HA 0.133 4.873 4.740 0.000 0.000 0.250 323 N C 1.040 176.459 175.510 -0.152 0.000 1.236 323 N CA 1.686 54.641 53.050 -0.158 0.000 0.879 323 N CB 0.877 39.328 38.487 -0.060 0.000 1.088 323 N HN 0.970 nan 8.380 nan 0.000 0.450 324 G N -0.140 108.565 108.800 -0.158 0.000 2.189 324 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 324 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 324 G C -0.232 174.597 174.900 -0.119 0.000 0.975 324 G CA 0.444 45.488 45.100 -0.092 0.000 0.644 324 G HN 0.499 nan 8.290 nan 0.000 0.537 325 V N -0.301 119.437 119.914 -0.292 0.000 2.531 325 V HA 0.746 4.866 4.120 0.000 0.000 0.301 325 V C -0.583 175.295 176.094 -0.360 0.000 1.034 325 V CA -0.856 61.358 62.300 -0.144 0.000 0.865 325 V CB 1.386 33.150 31.823 -0.100 0.000 0.995 325 V HN 0.311 nan 8.190 nan 0.000 0.424 326 W N 1.512 122.877 121.300 0.108 0.000 2.702 326 W HA 0.546 5.206 4.660 0.000 0.000 0.331 326 W C -0.220 176.356 176.519 0.095 0.000 1.049 326 W CA -0.655 56.719 57.345 0.047 0.000 1.230 326 W CB 1.068 30.536 29.460 0.013 0.000 1.408 326 W HN 0.425 nan 8.180 nan 0.000 0.492 327 D N 1.530 122.094 120.400 0.273 0.000 2.455 327 D HA -0.125 4.515 4.640 0.000 0.000 0.241 327 D C 0.850 177.258 176.300 0.179 0.000 1.138 327 D CA 0.215 54.357 54.000 0.237 0.000 0.877 327 D CB 0.532 41.452 40.800 0.201 0.000 1.187 327 D HN 0.458 nan 8.370 nan 0.000 0.451 328 Y N 3.662 124.007 120.300 0.075 0.000 2.207 328 Y HA -0.249 4.301 4.550 0.000 0.000 0.287 328 Y C 1.945 177.821 175.900 -0.041 0.000 1.156 328 Y CA 1.826 59.914 58.100 -0.020 0.000 1.182 328 Y CB 0.008 38.493 38.460 0.041 0.000 0.979 328 Y HN 0.429 nan 8.280 nan 0.000 0.521 329 K N -0.099 120.169 120.400 -0.218 0.000 2.519 329 K HA 0.048 4.368 4.320 0.000 0.000 0.196 329 K C 1.490 177.945 176.600 -0.241 0.000 1.041 329 K CA 1.149 57.254 56.287 -0.303 0.000 0.954 329 K CB -0.324 32.117 32.500 -0.099 0.000 0.774 329 K HN 0.284 nan 8.250 nan 0.000 0.480 330 A N 1.143 123.857 122.820 -0.177 0.000 2.387 330 A HA 0.321 4.641 4.320 0.000 0.000 0.234 330 A C 0.248 177.705 177.584 -0.213 0.000 1.253 330 A CA -0.489 51.469 52.037 -0.132 0.000 0.894 330 A CB 0.120 19.113 19.000 -0.012 0.000 0.963 330 A HN 0.188 nan 8.150 nan 0.000 0.508 331 L N 1.030 122.052 121.223 -0.335 0.000 2.342 331 L HA 0.457 4.797 4.340 0.000 0.000 0.271 331 L C -2.415 174.298 176.870 -0.261 0.000 1.008 331 L CA -2.427 52.176 54.840 -0.396 0.000 0.818 331 L CB 2.099 43.669 42.059 -0.815 0.000 1.296 331 L HN 0.011 nan 8.230 nan 0.000 0.427 332 P HA 0.144 nan 4.420 nan 0.000 0.274 332 P C -1.284 175.945 177.300 -0.117 0.000 1.231 332 P CA -0.507 62.560 63.100 -0.055 0.000 0.790 332 P CB 0.853 32.599 31.700 0.078 0.000 0.951 333 Q N 0.315 120.029 119.800 -0.143 0.000 2.368 333 Q HA 0.443 4.783 4.340 0.000 0.000 0.237 333 Q C 0.305 176.239 176.000 -0.109 0.000 0.987 333 Q CA -0.654 55.046 55.803 -0.172 0.000 0.896 333 Q CB 0.503 29.082 28.738 -0.264 0.000 1.241 333 Q HN 0.539 nan 8.270 nan 0.000 0.485 334 A N 0.656 123.411 122.820 -0.108 0.000 2.546 334 A HA 0.359 4.679 4.320 0.000 0.000 0.243 334 A C 1.173 178.714 177.584 -0.072 0.000 1.063 334 A CA 0.823 52.813 52.037 -0.078 0.000 0.757 334 A CB -0.738 18.216 19.000 -0.075 0.000 0.991 334 A HN 0.983 nan 8.150 nan 0.000 0.503 335 G N 0.627 109.397 108.800 -0.049 0.000 2.217 335 G HA2 0.153 4.113 3.960 0.000 0.000 0.246 335 G HA3 0.153 4.113 3.960 0.000 0.000 0.246 335 G C 0.554 175.440 174.900 -0.023 0.000 0.990 335 G CA 0.540 45.616 45.100 -0.040 0.000 0.627 335 G HN 2.205 nan 8.290 nan 0.000 0.522 336 A N -0.303 122.508 122.820 -0.015 0.000 2.282 336 A HA 0.850 5.170 4.320 0.000 0.000 0.319 336 A C 0.198 177.797 177.584 0.025 0.000 1.121 336 A CA 0.695 52.746 52.037 0.025 0.000 0.836 336 A CB 1.136 20.167 19.000 0.052 0.000 1.146 336 A HN 0.718 nan 8.150 nan 0.000 0.494 337 T N 1.659 116.242 114.554 0.048 0.000 2.824 337 T HA 0.383 4.733 4.350 0.000 0.000 0.282 337 T C -0.512 174.076 174.700 -0.187 0.000 0.993 337 T CA -0.383 61.675 62.100 -0.070 0.000 0.967 337 T CB 1.137 69.952 68.868 -0.088 0.000 0.960 337 T HN 0.691 nan 8.240 nan 0.000 0.441 338 E N 2.243 122.293 120.200 -0.250 0.000 2.343 338 E HA 0.263 4.613 4.350 0.000 0.000 0.269 338 E C -0.400 175.827 176.600 -0.622 0.000 1.047 338 E CA -0.569 55.659 56.400 -0.287 0.000 0.874 338 E CB 0.665 30.286 29.700 -0.132 0.000 1.033 338 E HN 0.537 nan 8.360 nan 0.000 0.409 339 H N 0.534 119.353 119.070 -0.417 0.000 2.679 339 H HA 0.369 4.925 4.556 0.000 0.000 0.360 339 H C -0.993 174.110 175.328 -0.375 0.000 1.105 339 H CA -0.659 55.114 56.048 -0.457 0.000 1.196 339 H CB 1.683 30.973 29.762 -0.788 0.000 1.636 339 H HN 0.164 nan 8.280 nan 0.000 0.531 340 V N 4.273 124.136 119.914 -0.084 0.000 2.604 340 V HA 0.280 4.400 4.120 0.000 0.000 0.305 340 V C 0.096 176.198 176.094 0.013 0.000 1.043 340 V CA -0.730 61.544 62.300 -0.043 0.000 0.888 340 V CB 2.221 34.016 31.823 -0.047 0.000 0.995 340 V HN 0.521 nan 8.190 nan 0.000 0.429 341 L N 6.933 128.168 121.223 0.020 0.000 2.435 341 L HA 0.343 4.683 4.340 0.000 0.000 0.253 341 L C -1.264 175.598 176.870 -0.012 0.000 1.087 341 L CA -1.404 53.447 54.840 0.017 0.000 0.950 341 L CB 1.615 43.683 42.059 0.015 0.000 1.304 341 L HN 0.468 nan 8.230 nan 0.000 0.453 342 P HA -0.214 nan 4.420 nan 0.000 0.216 342 P C 0.675 177.989 177.300 0.023 0.000 1.150 342 P CA 1.257 64.361 63.100 0.007 0.000 0.843 342 P CB 0.498 32.204 31.700 0.010 0.000 0.787 343 D N 0.360 120.769 120.400 0.015 0.000 2.158 343 D HA -0.154 4.486 4.640 0.000 0.000 0.197 343 D C 1.764 178.114 176.300 0.084 0.000 0.995 343 D CA 1.249 55.258 54.000 0.015 0.000 0.846 343 D CB -0.418 40.377 40.800 -0.008 0.000 0.941 343 D HN 0.426 nan 8.370 nan 0.000 0.456 344 I N -3.918 116.687 120.570 0.059 0.000 4.025 344 I HA 0.251 4.421 4.170 0.000 0.000 0.336 344 I C -0.095 176.009 176.117 -0.021 0.000 1.390 344 I CA -0.227 61.124 61.300 0.086 0.000 1.099 344 I CB -0.036 37.962 38.000 -0.005 0.000 1.049 344 I HN -0.223 nan 8.210 nan 0.000 0.394 345 M N 1.506 121.091 119.600 -0.025 0.000 2.253 345 M HA -0.191 4.289 4.480 0.000 0.000 0.195 345 M C -0.115 176.121 176.300 -0.108 0.000 0.512 345 M CA 0.826 56.080 55.300 -0.077 0.000 0.442 345 M CB -1.677 30.834 32.600 -0.149 0.000 1.189 345 M HN 0.688 nan 8.290 nan 0.000 0.923 346 A N 0.471 123.216 122.820 -0.126 0.000 2.498 346 A HA 0.954 5.274 4.320 0.000 0.000 0.298 346 A C -0.017 177.517 177.584 -0.084 0.000 1.075 346 A CA 0.142 52.085 52.037 -0.157 0.000 0.714 346 A CB 1.870 20.629 19.000 -0.403 0.000 1.299 346 A HN 0.678 nan 8.150 nan 0.000 0.407 347 S N -0.244 115.433 115.700 -0.038 0.000 2.588 347 S HA 0.923 5.393 4.470 0.000 0.000 0.275 347 S C -0.956 173.666 174.600 0.035 0.000 1.130 347 S CA -0.545 57.629 58.200 -0.043 0.000 0.855 347 S CB 1.423 64.517 63.200 -0.176 0.000 1.116 347 S HN 1.941 nan 8.310 nan 0.000 0.472 348 Y N -1.518 118.706 120.300 -0.126 0.000 2.656 348 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 348 Y C -0.795 175.140 175.900 0.059 0.000 1.179 348 Y CA -0.926 57.125 58.100 -0.081 0.000 1.050 348 Y CB 0.663 39.184 38.460 0.103 0.000 1.308 348 Y HN 0.949 nan 8.280 nan 0.000 0.456 349 S N 1.149 117.025 115.700 0.294 0.000 2.549 349 S HA 0.767 5.237 4.470 0.000 0.000 0.297 349 S C -1.706 173.178 174.600 0.472 0.000 1.115 349 S CA -0.562 57.826 58.200 0.314 0.000 1.059 349 S CB 1.965 65.407 63.200 0.402 0.000 1.046 349 S HN 0.902 nan 8.310 nan 0.000 0.506 350 Y N 0.852 121.312 120.300 0.267 0.000 2.433 350 Y HA 0.477 5.027 4.550 0.000 0.000 0.337 350 Y C -1.735 174.287 175.900 0.204 0.000 1.026 350 Y CA -0.925 57.334 58.100 0.265 0.000 1.037 350 Y CB 1.990 40.626 38.460 0.293 0.000 1.245 350 Y HN 0.845 nan 8.280 nan 0.000 0.443 351 D N 4.394 124.566 120.400 -0.379 0.000 2.461 351 D HA 0.414 5.054 4.640 0.000 0.000 0.240 351 D C 0.453 176.437 176.300 -0.527 0.000 1.094 351 D CA 0.254 54.097 54.000 -0.263 0.000 0.868 351 D CB 1.710 42.445 40.800 -0.107 0.000 1.062 351 D HN 0.792 nan 8.370 nan 0.000 0.530 352 A N 2.780 125.414 122.820 -0.311 0.000 2.019 352 A HA -0.167 4.153 4.320 0.000 0.000 0.219 352 A C 2.077 179.616 177.584 -0.076 0.000 1.164 352 A CA 2.152 54.104 52.037 -0.140 0.000 0.644 352 A CB -0.664 18.413 19.000 0.129 0.000 0.805 352 A HN 0.640 nan 8.150 nan 0.000 0.449 353 T N -0.419 114.095 114.554 -0.066 0.000 2.788 353 T HA -0.176 4.174 4.350 0.000 0.000 0.268 353 T C 1.178 175.856 174.700 -0.037 0.000 1.044 353 T CA 1.641 63.721 62.100 -0.034 0.000 1.139 353 T CB -0.539 68.310 68.868 -0.032 0.000 0.867 353 T HN 0.658 nan 8.240 nan 0.000 0.454 354 N N 0.132 118.795 118.700 -0.063 0.000 2.177 354 N HA 0.166 4.906 4.740 0.000 0.000 0.218 354 N C -0.047 175.469 175.510 0.011 0.000 1.182 354 N CA -0.430 52.605 53.050 -0.026 0.000 0.882 354 N CB -0.095 38.365 38.487 -0.046 0.000 1.052 354 N HN 0.490 nan 8.380 nan 0.000 0.519 355 K N -0.343 120.005 120.400 -0.086 0.000 3.096 355 K HA -0.215 4.105 4.320 0.000 0.000 0.266 355 K C -1.175 175.473 176.600 0.081 0.000 1.043 355 K CA 0.359 56.608 56.287 -0.064 0.000 0.758 355 K CB -1.954 30.624 32.500 0.130 0.000 1.260 355 K HN 0.292 nan 8.250 nan 0.000 0.481 356 F N 1.237 121.068 119.950 -0.199 0.000 2.415 356 F HA 0.524 5.051 4.527 0.000 0.000 0.348 356 F C -0.074 175.757 175.800 0.052 0.000 1.119 356 F CA -1.153 56.830 58.000 -0.028 0.000 1.069 356 F CB 0.892 39.854 39.000 -0.063 0.000 1.124 356 F HN 0.101 nan 8.300 nan 0.000 0.472 357 L N 7.232 128.357 121.223 -0.164 0.000 2.365 357 L HA 0.687 5.027 4.340 0.000 0.000 0.273 357 L C -1.514 175.313 176.870 -0.071 0.000 1.000 357 L CA -0.531 54.377 54.840 0.114 0.000 0.819 357 L CB 1.544 43.769 42.059 0.277 0.000 1.284 357 L HN 0.537 nan 8.230 nan 0.000 0.418 358 I N 3.383 124.042 120.570 0.149 0.000 2.499 358 I HA 0.266 4.436 4.170 0.000 0.000 0.288 358 I C -0.440 175.923 176.117 0.411 0.000 1.048 358 I CA -0.471 60.955 61.300 0.210 0.000 1.062 358 I CB 2.074 40.187 38.000 0.190 0.000 1.238 358 I HN 0.497 nan 8.210 nan 0.000 0.426 359 S N 7.000 122.919 115.700 0.365 0.000 2.411 359 S HA 0.620 5.090 4.470 0.000 0.000 0.294 359 S C -0.996 173.808 174.600 0.340 0.000 1.115 359 S CA -0.240 58.154 58.200 0.323 0.000 1.071 359 S CB -0.054 63.322 63.200 0.294 0.000 0.967 359 S HN 0.486 nan 8.310 nan 0.000 0.488 360 Y N 0.955 121.351 120.300 0.159 0.000 2.624 360 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 360 Y C -1.314 174.623 175.900 0.062 0.000 1.155 360 Y CA -1.524 56.621 58.100 0.076 0.000 1.046 360 Y CB 0.360 38.901 38.460 0.135 0.000 1.316 360 Y HN 0.275 nan 8.280 nan 0.000 0.457 361 D N 2.391 122.815 120.400 0.039 0.000 2.256 361 D HA 0.223 4.863 4.640 0.000 0.000 0.250 361 D C -0.482 175.803 176.300 -0.026 0.000 1.093 361 D CA -0.044 53.919 54.000 -0.061 0.000 0.882 361 D CB 1.069 41.837 40.800 -0.053 0.000 1.185 361 D HN 0.712 nan 8.370 nan 0.000 0.437 362 N N 1.248 119.928 118.700 -0.033 0.000 2.563 362 N HA 0.389 5.129 4.740 0.000 0.000 0.288 362 N C -2.365 173.169 175.510 0.040 0.000 1.246 362 N CA -1.666 51.443 53.050 0.099 0.000 0.946 362 N CB -0.094 38.457 38.487 0.107 0.000 1.213 362 N HN -0.110 nan 8.380 nan 0.000 0.578 363 P HA -0.136 nan 4.420 nan 0.000 0.216 363 P C 0.942 178.266 177.300 0.041 0.000 1.153 363 P CA 1.920 65.060 63.100 0.066 0.000 0.858 363 P CB 0.161 31.916 31.700 0.092 0.000 0.789 364 Q N -0.917 118.902 119.800 0.031 0.000 2.096 364 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 364 Q C 2.107 178.113 176.000 0.010 0.000 0.982 364 Q CA 1.330 57.143 55.803 0.017 0.000 0.850 364 Q CB -1.354 27.386 28.738 0.005 0.000 0.901 364 Q HN 0.112 nan 8.270 nan 0.000 0.422 365 V N 0.572 120.483 119.914 -0.004 0.000 2.427 365 V HA -0.228 3.892 4.120 0.000 0.000 0.248 365 V C 2.132 178.230 176.094 0.007 0.000 1.051 365 V CA 1.560 63.851 62.300 -0.015 0.000 1.048 365 V CB -1.015 30.783 31.823 -0.042 0.000 0.666 365 V HN 0.439 nan 8.190 nan 0.000 0.456 366 A N 0.382 123.217 122.820 0.024 0.000 1.933 366 A HA -0.232 4.088 4.320 0.000 0.000 0.218 366 A C 2.089 179.713 177.584 0.066 0.000 1.175 366 A CA 2.022 54.097 52.037 0.064 0.000 0.628 366 A CB -0.606 18.441 19.000 0.078 0.000 0.814 366 A HN 0.580 nan 8.150 nan 0.000 0.444 367 N N 0.138 118.868 118.700 0.051 0.000 2.142 367 N HA -0.070 4.670 4.740 0.000 0.000 0.186 367 N C 1.715 177.254 175.510 0.048 0.000 1.023 367 N CA 1.299 54.379 53.050 0.049 0.000 0.852 367 N CB -0.466 38.045 38.487 0.041 0.000 0.998 367 N HN 0.513 nan 8.380 nan 0.000 0.424 368 L N 1.236 122.483 121.223 0.039 0.000 2.012 368 L HA -0.149 4.191 4.340 0.000 0.000 0.210 368 L C 2.146 179.051 176.870 0.059 0.000 1.073 368 L CA 1.271 56.137 54.840 0.043 0.000 0.748 368 L CB -0.330 41.740 42.059 0.018 0.000 0.891 368 L HN 0.125 nan 8.230 nan 0.000 0.431 369 K N -0.524 119.900 120.400 0.040 0.000 2.211 369 K HA -0.083 4.237 4.320 0.000 0.000 0.203 369 K C 2.243 178.904 176.600 0.102 0.000 1.050 369 K CA 1.161 57.488 56.287 0.066 0.000 0.945 369 K CB -0.038 32.477 32.500 0.025 0.000 0.732 369 K HN 0.188 nan 8.250 nan 0.000 0.451 370 S N 0.374 116.113 115.700 0.065 0.000 2.371 370 S HA -0.077 4.393 4.470 0.000 0.000 0.224 370 S C 2.080 176.696 174.600 0.027 0.000 1.029 370 S CA 1.248 59.463 58.200 0.024 0.000 0.978 370 S CB -0.247 62.970 63.200 0.028 0.000 0.833 370 S HN 0.560 nan 8.310 nan 0.000 0.466 371 G N -0.001 108.841 108.800 0.069 0.000 2.422 371 G HA2 -0.226 3.735 3.960 0.000 0.000 0.218 371 G HA3 -0.226 3.735 3.960 0.000 0.000 0.218 371 G C 1.251 176.225 174.900 0.124 0.000 1.140 371 G CA 0.634 45.784 45.100 0.083 0.000 0.775 371 G HN 0.506 nan 8.290 nan 0.000 0.545 372 Y N 1.242 121.544 120.300 0.004 0.000 2.114 372 Y HA -0.055 4.495 4.550 0.000 0.000 0.284 372 Y C 2.604 178.500 175.900 -0.006 0.000 1.143 372 Y CA 1.134 59.236 58.100 0.002 0.000 1.135 372 Y CB -0.326 38.111 38.460 -0.038 0.000 0.980 372 Y HN 0.172 nan 8.280 nan 0.000 0.499 373 I N 0.203 120.771 120.570 -0.003 0.000 2.151 373 I HA -0.397 3.773 4.170 0.000 0.000 0.243 373 I C 2.317 178.400 176.117 -0.057 0.000 1.080 373 I CA 1.935 63.175 61.300 -0.100 0.000 1.339 373 I CB -0.369 37.557 38.000 -0.123 0.000 1.039 373 I HN 0.201 nan 8.210 nan 0.000 0.409 374 K N -0.193 120.194 120.400 -0.022 0.000 2.097 374 K HA -0.140 4.180 4.320 0.000 0.000 0.205 374 K C 2.335 178.960 176.600 0.042 0.000 1.050 374 K CA 1.465 57.792 56.287 0.068 0.000 0.938 374 K CB -0.236 32.302 32.500 0.065 0.000 0.718 374 K HN 0.172 nan 8.250 nan 0.000 0.442 375 S N 1.196 116.896 115.700 0.000 0.000 2.348 375 S HA -0.051 4.419 4.470 0.000 0.000 0.221 375 S C 1.742 176.305 174.600 -0.062 0.000 1.033 375 S CA 0.968 59.163 58.200 -0.008 0.000 1.010 375 S CB -0.091 63.124 63.200 0.026 0.000 0.891 375 S HN 0.203 nan 8.310 nan 0.000 0.442 376 L N 0.664 121.782 121.223 -0.174 0.000 2.554 376 L HA 0.236 4.576 4.340 0.000 0.000 0.226 376 L C 1.521 178.332 176.870 -0.099 0.000 1.137 376 L CA 0.442 55.171 54.840 -0.185 0.000 0.863 376 L CB -0.869 40.966 42.059 -0.374 0.000 0.985 376 L HN 0.580 nan 8.230 nan 0.000 0.451 377 G N 1.449 110.228 108.800 -0.036 0.000 2.272 377 G HA2 -0.265 3.696 3.960 0.000 0.000 0.280 377 G HA3 -0.265 3.696 3.960 0.000 0.000 0.280 377 G C 0.206 175.119 174.900 0.021 0.000 1.067 377 G CA -0.068 45.047 45.100 0.024 0.000 0.902 377 G HN 0.234 nan 8.290 nan 0.000 0.500 378 L N -0.892 120.342 121.223 0.018 0.000 2.476 378 L HA 0.436 4.776 4.340 0.000 0.000 0.255 378 L C 2.013 178.936 176.870 0.089 0.000 1.218 378 L CA 0.252 55.093 54.840 0.001 0.000 0.819 378 L CB 0.297 42.318 42.059 -0.062 0.000 1.119 378 L HN 0.217 nan 8.230 nan 0.000 0.485 379 G N -0.609 108.208 108.800 0.029 0.000 2.848 379 G HA2 0.393 4.353 3.960 0.000 0.000 0.208 379 G HA3 0.393 4.353 3.960 0.000 0.000 0.208 379 G C 0.576 175.501 174.900 0.042 0.000 1.152 379 G CA 0.662 45.771 45.100 0.016 0.000 0.789 379 G HN 1.016 nan 8.290 nan 0.000 0.531 380 G N -1.517 107.333 108.800 0.084 0.000 2.270 380 G HA2 0.515 4.475 3.960 0.000 0.000 0.268 380 G HA3 0.515 4.475 3.960 0.000 0.000 0.268 380 G C -0.893 173.921 174.900 -0.143 0.000 1.312 380 G CA -0.254 44.853 45.100 0.012 0.000 1.050 380 G HN 1.169 nan 8.290 nan 0.000 0.474 381 A N -0.488 122.190 122.820 -0.237 0.000 2.380 381 A HA 0.926 5.246 4.320 0.000 0.000 0.315 381 A C -0.216 177.024 177.584 -0.573 0.000 1.101 381 A CA -0.193 51.553 52.037 -0.486 0.000 0.771 381 A CB 1.914 20.502 19.000 -0.687 0.000 1.287 381 A HN 1.839 nan 8.150 nan 0.000 0.436 382 M N 2.159 121.370 119.600 -0.650 0.000 2.501 382 M HA 0.531 5.011 4.480 0.000 0.000 0.293 382 M C -2.353 173.737 176.300 -0.350 0.000 1.192 382 M CA -0.461 54.674 55.300 -0.274 0.000 0.886 382 M CB 1.654 34.292 32.600 0.063 0.000 1.710 382 M HN 0.793 nan 8.290 nan 0.000 0.457 383 W N 3.598 125.098 121.300 0.333 0.000 2.819 383 W HA 0.433 5.093 4.660 0.000 0.000 0.337 383 W C -1.321 175.483 176.519 0.475 0.000 1.077 383 W CA -0.648 56.896 57.345 0.331 0.000 1.226 383 W CB 1.687 31.271 29.460 0.207 0.000 1.419 383 W HN 0.743 nan 8.180 nan 0.000 0.502 384 W N 5.648 127.143 121.300 0.325 0.000 2.463 384 W HA 0.316 4.977 4.660 0.000 0.000 0.316 384 W C -1.387 175.230 176.519 0.163 0.000 1.004 384 W CA -0.579 56.849 57.345 0.138 0.000 1.309 384 W CB 1.346 30.702 29.460 -0.172 0.000 1.288 384 W HN 0.542 nan 8.180 nan 0.000 0.423 385 D N 0.930 121.185 120.400 -0.242 0.000 2.533 385 D HA 0.305 4.945 4.640 0.000 0.000 0.247 385 D C 1.081 177.330 176.300 -0.085 0.000 1.056 385 D CA -0.375 53.509 54.000 -0.193 0.000 1.054 385 D CB 1.558 41.910 40.800 -0.747 0.000 1.400 385 D HN 0.054 nan 8.370 nan 0.000 0.533 386 S N -0.256 115.434 115.700 -0.017 0.000 2.419 386 S HA -0.249 4.221 4.470 0.000 0.000 0.235 386 S C 1.784 176.188 174.600 -0.327 0.000 1.019 386 S CA 1.351 59.554 58.200 0.005 0.000 0.982 386 S CB -1.080 62.292 63.200 0.288 0.000 0.789 386 S HN 0.594 nan 8.310 nan 0.000 0.490 387 S N 1.552 116.865 115.700 -0.645 0.000 2.515 387 S HA 0.012 4.482 4.470 0.000 0.000 0.231 387 S C 1.540 175.866 174.600 -0.457 0.000 0.987 387 S CA 0.675 58.255 58.200 -1.034 0.000 0.936 387 S CB -0.631 62.108 63.200 -0.767 0.000 0.766 387 S HN 0.796 nan 8.310 nan 0.000 0.528 388 S N -0.258 115.314 115.700 -0.214 0.000 2.663 388 S HA 0.295 4.765 4.470 0.000 0.000 0.243 388 S C -0.225 174.425 174.600 0.084 0.000 1.009 388 S CA -0.600 57.593 58.200 -0.012 0.000 0.988 388 S CB -0.128 63.122 63.200 0.082 0.000 0.896 388 S HN 0.383 nan 8.310 nan 0.000 0.502 389 D N 2.295 122.721 120.400 0.042 0.000 2.354 389 D HA 0.337 4.977 4.640 0.000 0.000 0.247 389 D C -0.029 176.334 176.300 0.106 0.000 1.138 389 D CA -0.172 53.914 54.000 0.144 0.000 0.958 389 D CB 0.856 41.658 40.800 0.003 0.000 1.144 389 D HN 0.154 nan 8.370 nan 0.000 0.458 390 K N -0.231 120.262 120.400 0.153 0.000 2.098 390 K HA 0.382 4.702 4.320 0.000 0.000 0.244 390 K C 0.159 176.782 176.600 0.039 0.000 1.014 390 K CA -0.596 55.705 56.287 0.024 0.000 0.917 390 K CB 0.893 33.372 32.500 -0.034 0.000 1.072 390 K HN 0.576 nan 8.250 nan 0.000 0.477 391 T N -2.024 112.540 114.554 0.017 0.000 2.936 391 T HA 0.618 4.968 4.350 0.000 0.000 0.282 391 T C 0.752 175.464 174.700 0.019 0.000 1.003 391 T CA -0.170 61.942 62.100 0.021 0.000 1.005 391 T CB 1.350 70.230 68.868 0.021 0.000 1.097 391 T HN 0.824 nan 8.240 nan 0.000 0.532 392 G N 1.208 110.018 108.800 0.017 0.000 2.575 392 G HA2 -0.313 3.647 3.960 0.000 0.000 0.267 392 G HA3 -0.313 3.647 3.960 0.000 0.000 0.267 392 G C 1.059 175.971 174.900 0.020 0.000 1.264 392 G CA 1.072 46.182 45.100 0.015 0.000 0.935 392 G HN 1.994 nan 8.290 nan 0.000 0.568 393 S N -0.462 115.250 115.700 0.021 0.000 2.507 393 S HA -0.004 4.466 4.470 0.000 0.000 0.235 393 S C 1.373 175.999 174.600 0.043 0.000 0.988 393 S CA 1.961 60.177 58.200 0.026 0.000 0.944 393 S CB 0.046 63.259 63.200 0.022 0.000 0.762 393 S HN 0.549 nan 8.310 nan 0.000 0.526 394 D N 1.716 122.147 120.400 0.051 0.000 2.348 394 D HA 0.128 4.768 4.640 0.000 0.000 0.211 394 D C 0.704 177.093 176.300 0.148 0.000 0.998 394 D CA 0.281 54.336 54.000 0.091 0.000 0.873 394 D CB -0.109 40.727 40.800 0.061 0.000 0.925 394 D HN 0.448 nan 8.370 nan 0.000 0.524 395 S N 0.419 116.172 115.700 0.089 0.000 2.546 395 S HA 0.030 4.500 4.470 0.000 0.000 0.290 395 S C 1.497 176.105 174.600 0.013 0.000 1.290 395 S CA -0.370 57.867 58.200 0.063 0.000 1.069 395 S CB 0.388 63.582 63.200 -0.010 0.000 0.846 395 S HN 0.105 nan 8.310 nan 0.000 0.495 396 L N 5.399 126.591 121.223 -0.051 0.000 2.131 396 L HA -0.022 4.318 4.340 0.000 0.000 0.206 396 L C 2.220 178.952 176.870 -0.230 0.000 1.087 396 L CA 0.872 55.636 54.840 -0.126 0.000 0.767 396 L CB -0.389 41.536 42.059 -0.224 0.000 0.917 396 L HN 0.732 nan 8.230 nan 0.000 0.441 397 I N -0.276 119.954 120.570 -0.567 0.000 2.226 397 I HA -0.278 3.892 4.170 0.000 0.000 0.245 397 I C 2.474 178.426 176.117 -0.274 0.000 1.100 397 I CA 1.550 62.306 61.300 -0.907 0.000 1.374 397 I CB -0.471 36.958 38.000 -0.952 0.000 1.057 397 I HN 0.260 nan 8.210 nan 0.000 0.413 398 T N -0.065 114.403 114.554 -0.143 0.000 2.777 398 T HA -0.148 4.202 4.350 0.000 0.000 0.266 398 T C 1.894 176.607 174.700 0.022 0.000 1.040 398 T CA 1.907 63.992 62.100 -0.025 0.000 1.141 398 T CB -0.305 68.554 68.868 -0.015 0.000 0.868 398 T HN 0.361 nan 8.240 nan 0.000 0.444 399 T N 1.845 116.412 114.554 0.022 0.000 2.708 399 T HA -0.078 4.272 4.350 0.000 0.000 0.266 399 T C 2.177 176.934 174.700 0.095 0.000 1.037 399 T CA 1.009 63.142 62.100 0.055 0.000 1.146 399 T CB -0.501 68.401 68.868 0.056 0.000 0.865 399 T HN 0.152 nan 8.240 nan 0.000 0.435 400 V N 1.128 121.137 119.914 0.158 0.000 2.307 400 V HA -0.133 3.987 4.120 0.000 0.000 0.245 400 V C 2.679 178.900 176.094 0.213 0.000 1.045 400 V CA 1.238 63.680 62.300 0.235 0.000 1.024 400 V CB -0.731 31.393 31.823 0.502 0.000 0.651 400 V HN 0.296 nan 8.190 nan 0.000 0.449 401 V N 0.919 120.987 119.914 0.258 0.000 2.287 401 V HA -0.277 3.843 4.120 0.000 0.000 0.248 401 V C 2.353 178.521 176.094 0.124 0.000 1.053 401 V CA 2.290 64.757 62.300 0.278 0.000 1.027 401 V CB -0.881 31.133 31.823 0.318 0.000 0.646 401 V HN 0.584 nan 8.190 nan 0.000 0.447 402 N N 0.487 119.233 118.700 0.077 0.000 2.142 402 N HA -0.094 4.646 4.740 0.000 0.000 0.186 402 N C 1.882 177.415 175.510 0.039 0.000 1.023 402 N CA 1.626 54.697 53.050 0.035 0.000 0.852 402 N CB -0.525 37.979 38.487 0.028 0.000 0.998 402 N HN 0.499 nan 8.380 nan 0.000 0.424 403 A N 1.126 123.978 122.820 0.053 0.000 1.933 403 A HA -0.021 4.299 4.320 0.000 0.000 0.218 403 A C 2.252 179.849 177.584 0.021 0.000 1.175 403 A CA 0.838 52.899 52.037 0.040 0.000 0.628 403 A CB -0.615 18.414 19.000 0.048 0.000 0.814 403 A HN 0.221 nan 8.150 nan 0.000 0.444 404 L N -1.901 119.328 121.223 0.009 0.000 2.395 404 L HA 0.116 4.456 4.340 0.000 0.000 0.218 404 L C 1.719 178.621 176.870 0.054 0.000 1.130 404 L CA 0.787 55.594 54.840 -0.056 0.000 0.826 404 L CB -0.108 41.844 42.059 -0.178 0.000 0.941 404 L HN 0.614 nan 8.230 nan 0.000 0.451 405 G N -1.261 107.571 108.800 0.053 0.000 2.273 405 G HA2 0.110 4.070 3.960 0.000 0.000 0.162 405 G HA3 0.110 4.070 3.960 0.000 0.000 0.162 405 G C 0.482 175.379 174.900 -0.005 0.000 1.006 405 G CA -0.347 44.783 45.100 0.050 0.000 0.704 405 G HN 0.701 nan 8.290 nan 0.000 0.487 406 G N -1.280 107.491 108.800 -0.049 0.000 2.712 406 G HA2 0.293 4.253 3.960 0.000 0.000 0.683 406 G HA3 0.293 4.253 3.960 0.000 0.000 0.683 406 G C 0.983 175.611 174.900 -0.453 0.000 1.320 406 G CA 0.845 45.842 45.100 -0.172 0.000 0.847 406 G HN 1.818 nan 8.290 nan 0.000 0.553 407 T N -2.034 112.131 114.554 -0.649 0.000 2.946 407 T HA 0.103 4.453 4.350 0.000 0.000 0.271 407 T C 2.470 176.808 174.700 -0.603 0.000 1.104 407 T CA 1.988 63.387 62.100 -1.169 0.000 1.114 407 T CB -0.320 68.183 68.868 -0.610 0.000 0.867 407 T HN 1.975 nan 8.240 nan 0.000 0.513 408 G N 1.497 110.123 108.800 -0.291 0.000 2.471 408 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 408 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 408 G C 1.487 176.371 174.900 -0.026 0.000 1.125 408 G CA 0.854 45.887 45.100 -0.112 0.000 0.775 408 G HN 0.786 nan 8.290 nan 0.000 0.548 409 V N -3.109 116.809 119.914 0.008 0.000 3.649 409 V HA 0.430 4.550 4.120 0.000 0.000 0.275 409 V C 0.451 176.741 176.094 0.327 0.000 1.281 409 V CA -1.042 61.354 62.300 0.159 0.000 1.143 409 V CB -0.930 31.052 31.823 0.264 0.000 0.892 409 V HN -0.037 nan 8.190 nan 0.000 0.441 410 F N 2.520 122.536 119.950 0.111 0.000 2.459 410 F HA 0.355 4.882 4.527 0.000 0.000 0.346 410 F C 1.015 176.843 175.800 0.048 0.000 1.128 410 F CA -1.371 56.691 58.000 0.105 0.000 1.268 410 F CB 0.482 39.533 39.000 0.085 0.000 1.161 410 F HN 0.353 nan 8.300 nan 0.000 0.583 411 E N 2.758 123.075 120.200 0.194 0.000 2.414 411 E HA -0.029 4.321 4.350 0.000 0.000 0.263 411 E C -0.918 175.746 176.600 0.105 0.000 1.000 411 E CA -0.381 56.074 56.400 0.090 0.000 0.914 411 E CB 0.510 30.236 29.700 0.043 0.000 0.948 411 E HN 0.382 nan 8.360 nan 0.000 0.444 412 Q N 2.485 122.331 119.800 0.076 0.000 2.325 412 Q HA 0.315 4.655 4.340 0.000 0.000 0.262 412 Q C -1.237 174.790 176.000 0.045 0.000 0.968 412 Q CA -0.400 55.442 55.803 0.064 0.000 0.877 412 Q CB 1.869 30.639 28.738 0.053 0.000 1.253 412 Q HN 0.425 nan 8.270 nan 0.000 0.448 413 S N 2.574 118.295 115.700 0.035 0.000 2.653 413 S HA 0.138 4.608 4.470 0.000 0.000 0.268 413 S C -0.989 173.621 174.600 0.017 0.000 1.153 413 S CA -0.533 57.688 58.200 0.036 0.000 1.036 413 S CB 1.003 64.245 63.200 0.071 0.000 1.103 413 S HN 0.607 nan 8.310 nan 0.000 0.466 414 Q N 3.210 123.017 119.800 0.010 0.000 2.361 414 Q HA 0.185 4.525 4.340 0.000 0.000 0.276 414 Q C 0.550 176.554 176.000 0.005 0.000 1.022 414 Q CA -0.047 55.757 55.803 0.001 0.000 0.898 414 Q CB 0.453 29.188 28.738 -0.005 0.000 1.246 414 Q HN 0.789 nan 8.270 nan 0.000 0.410 415 N N 1.541 120.247 118.700 0.011 0.000 2.364 415 N HA 0.132 4.873 4.740 0.000 0.000 0.264 415 N C -1.056 174.488 175.510 0.058 0.000 1.263 415 N CA -0.539 52.539 53.050 0.046 0.000 0.959 415 N CB 0.591 39.106 38.487 0.048 0.000 1.204 415 N HN 0.464 nan 8.380 nan 0.000 0.550 416 E N -0.887 119.399 120.200 0.144 0.000 2.166 416 E HA 0.359 4.709 4.350 0.000 0.000 0.275 416 E C -0.528 176.241 176.600 0.281 0.000 0.941 416 E CA -0.379 56.109 56.400 0.147 0.000 0.784 416 E CB 0.805 30.610 29.700 0.175 0.000 1.115 416 E HN 0.667 nan 8.360 nan 0.000 0.399 417 L N 2.292 123.635 121.223 0.200 0.000 2.731 417 L HA 0.362 4.702 4.340 0.000 0.000 0.240 417 L C 0.135 177.261 176.870 0.426 0.000 1.120 417 L CA -0.098 54.942 54.840 0.334 0.000 0.913 417 L CB 0.578 42.704 42.059 0.112 0.000 1.213 417 L HN 0.436 nan 8.230 nan 0.000 0.515 418 D N -0.071 120.406 120.400 0.128 0.000 2.349 418 D HA 0.230 4.870 4.640 0.000 0.000 0.232 418 D C -1.271 174.905 176.300 -0.206 0.000 1.071 418 D CA -0.265 53.768 54.000 0.056 0.000 0.832 418 D CB 0.806 41.606 40.800 0.001 0.000 1.086 418 D HN -0.088 nan 8.370 nan 0.000 0.504 419 Y N 4.738 125.101 120.300 0.105 0.000 2.748 419 Y HA 0.257 4.807 4.550 0.000 0.000 0.359 419 Y C -1.403 174.530 175.900 0.054 0.000 1.030 419 Y CA -1.694 56.470 58.100 0.107 0.000 1.169 419 Y CB 1.710 40.189 38.460 0.031 0.000 1.127 419 Y HN 0.324 nan 8.280 nan 0.000 0.644 420 P HA -0.156 nan 4.420 nan 0.000 0.221 420 P C 0.806 178.141 177.300 0.058 0.000 1.145 420 P CA 1.421 64.555 63.100 0.057 0.000 0.795 420 P CB 0.396 32.105 31.700 0.015 0.000 0.775 421 V N -3.999 115.976 119.914 0.102 0.000 3.214 421 V HA 0.298 4.418 4.120 0.000 0.000 0.330 421 V C 0.823 176.940 176.094 0.037 0.000 1.403 421 V CA -0.581 61.761 62.300 0.071 0.000 1.143 421 V CB -0.631 31.253 31.823 0.102 0.000 1.098 421 V HN -0.011 nan 8.190 nan 0.000 0.463 422 S N 1.688 117.412 115.700 0.040 0.000 2.549 422 S HA 0.117 4.587 4.470 0.000 0.000 0.283 422 S C 1.376 175.891 174.600 -0.141 0.000 1.320 422 S CA 0.449 58.625 58.200 -0.041 0.000 1.058 422 S CB 1.239 64.429 63.200 -0.017 0.000 0.882 422 S HN 0.812 nan 8.310 nan 0.000 0.498 423 Q N 3.146 122.762 119.800 -0.307 0.000 2.369 423 Q HA -0.035 4.305 4.340 0.000 0.000 0.206 423 Q C -0.638 175.086 176.000 -0.460 0.000 0.963 423 Q CA 1.007 56.564 55.803 -0.410 0.000 0.894 423 Q CB -0.297 28.105 28.738 -0.560 0.000 0.965 423 Q HN 0.739 nan 8.270 nan 0.000 0.475 424 Y N 2.509 122.724 120.300 -0.143 0.000 2.404 424 Y HA 0.100 4.650 4.550 0.000 0.000 0.344 424 Y C 0.636 176.430 175.900 -0.177 0.000 0.995 424 Y CA -0.964 57.024 58.100 -0.186 0.000 1.201 424 Y CB 0.763 39.062 38.460 -0.268 0.000 1.151 424 Y HN 0.051 nan 8.280 nan 0.000 0.517 425 D N 1.687 122.079 120.400 -0.013 0.000 2.123 425 D HA -0.209 4.431 4.640 0.000 0.000 0.196 425 D C 1.592 177.850 176.300 -0.071 0.000 0.992 425 D CA 1.649 55.623 54.000 -0.043 0.000 0.833 425 D CB -0.021 40.761 40.800 -0.030 0.000 0.954 425 D HN 0.643 nan 8.370 nan 0.000 0.455 426 N N 1.390 120.021 118.700 -0.114 0.000 2.171 426 N HA -0.140 4.600 4.740 0.000 0.000 0.184 426 N C 2.112 177.502 175.510 -0.201 0.000 1.021 426 N CA 0.561 53.518 53.050 -0.155 0.000 0.854 426 N CB -1.000 37.351 38.487 -0.226 0.000 0.994 426 N HN 0.271 nan 8.380 nan 0.000 0.426 427 L N 0.253 121.307 121.223 -0.282 0.000 2.109 427 L HA 0.062 4.402 4.340 0.000 0.000 0.207 427 L C 2.816 179.491 176.870 -0.324 0.000 1.086 427 L CA 0.868 55.425 54.840 -0.472 0.000 0.760 427 L CB -0.183 41.523 42.059 -0.588 0.000 0.910 427 L HN 0.097 nan 8.230 nan 0.000 0.437 428 R N -0.083 120.323 120.500 -0.157 0.000 2.152 428 R HA -0.144 4.196 4.340 0.000 0.000 0.232 428 R C 0.438 176.719 176.300 -0.031 0.000 1.117 428 R CA 1.431 57.496 56.100 -0.059 0.000 0.981 428 R CB -0.053 30.226 30.300 -0.034 0.000 0.870 428 R HN 0.376 nan 8.270 nan 0.000 0.451 429 N N -0.537 118.133 118.700 -0.050 0.000 2.451 429 N HA 0.162 4.902 4.740 0.000 0.000 0.264 429 N C -0.220 175.295 175.510 0.008 0.000 1.167 429 N CA 0.688 53.729 53.050 -0.015 0.000 0.898 429 N CB 1.247 39.723 38.487 -0.018 0.000 1.176 429 N HN 0.358 nan 8.380 nan 0.000 0.507 430 G N 0.913 109.733 108.800 0.033 0.000 2.166 430 G HA2 -0.374 3.587 3.960 0.000 0.000 0.260 430 G HA3 -0.374 3.587 3.960 0.000 0.000 0.260 430 G C 0.416 175.428 174.900 0.186 0.000 0.986 430 G CA 0.508 45.705 45.100 0.161 0.000 0.683 430 G HN 0.434 nan 8.290 nan 0.000 0.527 431 M N -0.635 118.977 119.600 0.020 0.000 2.516 431 M HA -0.154 4.326 4.480 0.000 0.000 0.183 431 M C 0.478 176.798 176.300 0.035 0.000 0.928 431 M CA 0.449 55.752 55.300 0.006 0.000 0.573 431 M CB -1.088 31.573 32.600 0.101 0.000 1.126 431 M HN 0.493 nan 8.290 nan 0.000 0.859 432 Q N 1.266 121.073 119.800 0.012 0.000 2.300 432 Q HA 0.480 4.820 4.340 0.000 0.000 0.280 432 Q C 0.853 176.854 176.000 0.002 0.000 1.033 432 Q CA 1.054 56.864 55.803 0.011 0.000 0.903 432 Q CB 0.433 29.175 28.738 0.007 0.000 1.195 432 Q HN 0.725 nan 8.270 nan 0.000 0.386 433 T N 0.000 114.554 114.554 0.000 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 433 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658