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 2isi_1_A DATA FIRST_RESID 43 DATA SEQUENCE ALYEDPPDQK TSPSGKPATL KICSWNVDGL RAWIKKKGLD WVKEEAPDIL DATA SEQUENCE cLQETKCSEN KLPAELQELP GLSHQYWSAP SDKEGYSGVG LLSRQCPLKV DATA SEQUENCE SYGIGDEEHD QEGRVIVAEF DSFVLVTAYV PNAGRGLVRL EYRQRWDEAF DATA SEQUENCE RKFLKGLASR KPLVLcGDLN VAHEEIDLRN PKGNKKNAGF TPQERQGFGE DATA SEQUENCE LLQAVPLADS FRHLYPNTPY AYTFWTYMMN ARSKNVGWRL DYFLLSHSLL DATA SEQUENCE PALCDSKIRS KALGSDHCPI TLYLAL 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.264 177.584 -0.533 0.000 1.274 43 A CA 0.000 51.539 52.037 -0.829 0.000 0.836 43 A CB 0.000 18.760 19.000 -0.400 0.000 0.831 44 L N -0.022 121.082 121.223 -0.198 0.000 2.330 44 L HA 0.673 5.011 4.340 -0.002 0.000 0.271 44 L C -0.505 176.476 176.870 0.185 0.000 1.013 44 L CA -0.538 54.300 54.840 -0.002 0.000 0.816 44 L CB 1.253 43.302 42.059 -0.016 0.000 1.287 44 L HN 0.387 nan 8.230 nan 0.000 0.435 45 Y N 0.875 121.202 120.300 0.044 0.000 2.477 45 Y HA 0.497 5.045 4.550 -0.002 0.000 0.347 45 Y C -0.778 175.130 175.900 0.014 0.000 0.981 45 Y CA -0.707 57.423 58.100 0.051 0.000 1.033 45 Y CB 1.898 40.377 38.460 0.032 0.000 1.245 45 Y HN 0.665 nan 8.280 nan 0.000 0.455 46 E N 4.024 123.696 120.200 -0.880 0.000 2.182 46 E HA 0.155 4.504 4.350 -0.002 0.000 0.258 46 E C -1.734 174.290 176.600 -0.959 0.000 0.879 46 E CA -0.811 55.161 56.400 -0.714 0.000 0.754 46 E CB 0.866 30.371 29.700 -0.326 0.000 1.162 46 E HN 0.636 nan 8.360 nan 0.000 0.419 47 D N 5.455 125.406 120.400 -0.748 0.000 2.389 47 D HA 0.034 4.673 4.640 -0.002 0.000 0.263 47 D C -1.902 174.301 176.300 -0.162 0.000 1.255 47 D CA -1.075 52.737 54.000 -0.313 0.000 0.914 47 D CB 0.662 41.479 40.800 0.029 0.000 1.116 47 D HN 0.138 nan 8.370 nan 0.000 0.502 48 P HA 0.110 nan 4.420 nan 0.000 0.270 48 P C -2.540 174.772 177.300 0.020 0.000 1.227 48 P CA -0.970 62.100 63.100 -0.049 0.000 0.788 48 P CB -0.369 31.326 31.700 -0.008 0.000 0.926 49 P HA 0.056 nan 4.420 nan 0.000 0.269 49 P C -0.601 176.724 177.300 0.041 0.000 1.217 49 P CA 0.326 63.442 63.100 0.027 0.000 0.783 49 P CB 0.065 31.767 31.700 0.004 0.000 0.898 50 D N 1.277 121.689 120.400 0.020 0.000 2.401 50 D HA 0.059 4.697 4.640 -0.002 0.000 0.254 50 D C 0.301 176.516 176.300 -0.141 0.000 1.192 50 D CA 0.510 54.483 54.000 -0.045 0.000 0.885 50 D CB -0.021 40.713 40.800 -0.109 0.000 1.147 50 D HN 0.178 nan 8.370 nan 0.000 0.478 51 Q N 2.115 121.839 119.800 -0.126 0.000 2.421 51 Q HA 0.148 4.486 4.340 -0.002 0.000 0.242 51 Q C -0.631 175.213 176.000 -0.259 0.000 1.024 51 Q CA -0.225 55.499 55.803 -0.131 0.000 0.891 51 Q CB 0.418 29.127 28.738 -0.049 0.000 1.222 51 Q HN 0.178 nan 8.270 nan 0.000 0.483 52 K N 2.528 122.749 120.400 -0.299 0.000 2.994 52 K HA 0.215 4.533 4.320 -0.002 0.000 0.231 52 K C -0.627 175.877 176.600 -0.160 0.000 1.174 52 K CA 0.015 56.100 56.287 -0.338 0.000 1.221 52 K CB 0.223 32.506 32.500 -0.362 0.000 1.166 52 K HN 0.691 nan 8.250 nan 0.000 0.453 53 T N -2.894 111.592 114.554 -0.113 0.000 2.923 53 T HA 0.333 4.681 4.350 -0.002 0.000 0.311 53 T C 0.133 174.798 174.700 -0.058 0.000 1.183 53 T CA -1.026 61.031 62.100 -0.071 0.000 1.020 53 T CB 1.622 70.453 68.868 -0.063 0.000 1.165 53 T HN 0.096 nan 8.240 nan 0.000 0.482 54 S N 1.434 117.108 115.700 -0.044 0.000 2.626 54 S HA 0.381 4.850 4.470 -0.002 0.000 0.257 54 S C -1.784 172.791 174.600 -0.042 0.000 1.288 54 S CA -0.986 57.191 58.200 -0.039 0.000 0.980 54 S CB -0.136 63.044 63.200 -0.032 0.000 0.975 54 S HN 0.533 nan 8.310 nan 0.000 0.577 55 P HA 0.063 nan 4.420 nan 0.000 0.230 55 P C 0.714 177.993 177.300 -0.034 0.000 1.158 55 P CA 0.803 63.879 63.100 -0.041 0.000 0.769 55 P CB -0.056 31.621 31.700 -0.037 0.000 0.807 56 S N -2.501 113.182 115.700 -0.029 0.000 2.575 56 S HA 0.429 4.898 4.470 -0.002 0.000 0.237 56 S C 1.402 175.986 174.600 -0.026 0.000 0.975 56 S CA 0.087 58.272 58.200 -0.025 0.000 0.960 56 S CB -0.767 62.421 63.200 -0.021 0.000 0.822 56 S HN 0.217 nan 8.310 nan 0.000 0.472 57 G N 1.554 110.336 108.800 -0.031 0.000 2.153 57 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 57 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 57 G C 0.003 174.885 174.900 -0.029 0.000 0.994 57 G CA 0.124 45.206 45.100 -0.031 0.000 0.698 57 G HN 0.505 nan 8.290 nan 0.000 0.521 58 K N 1.455 121.838 120.400 -0.029 0.000 2.312 58 K HA 0.312 4.631 4.320 -0.002 0.000 0.287 58 K C -1.922 174.661 176.600 -0.030 0.000 1.062 58 K CA -1.773 54.499 56.287 -0.026 0.000 0.934 58 K CB 1.180 33.665 32.500 -0.025 0.000 1.027 58 K HN 0.205 nan 8.250 nan 0.000 0.478 59 P HA 0.020 nan 4.420 nan 0.000 0.271 59 P C -0.735 176.554 177.300 -0.019 0.000 1.218 59 P CA -0.308 62.774 63.100 -0.029 0.000 0.780 59 P CB 0.648 32.335 31.700 -0.023 0.000 0.901 60 A N 2.816 125.628 122.820 -0.013 0.000 2.498 60 A HA 0.301 4.619 4.320 -0.002 0.000 0.239 60 A C 1.360 178.965 177.584 0.035 0.000 1.068 60 A CA 0.570 52.626 52.037 0.031 0.000 0.766 60 A CB -0.531 18.537 19.000 0.113 0.000 1.003 60 A HN 0.674 nan 8.150 nan 0.000 0.497 61 T N -0.470 114.093 114.554 0.014 0.000 2.959 61 T HA 0.389 4.737 4.350 -0.002 0.000 0.254 61 T C 0.019 174.709 174.700 -0.017 0.000 1.003 61 T CA 0.087 62.186 62.100 -0.002 0.000 0.950 61 T CB -0.092 68.763 68.868 -0.022 0.000 1.090 61 T HN 0.458 nan 8.240 nan 0.000 0.503 62 L N 1.301 122.503 121.223 -0.036 0.000 2.410 62 L HA 0.664 5.003 4.340 -0.002 0.000 0.270 62 L C -1.104 175.698 176.870 -0.113 0.000 0.983 62 L CA -0.853 53.935 54.840 -0.086 0.000 0.822 62 L CB 2.255 44.218 42.059 -0.161 0.000 1.285 62 L HN 0.087 nan 8.230 nan 0.000 0.409 63 K N 5.957 126.267 120.400 -0.151 0.000 2.507 63 K HA 0.558 4.876 4.320 -0.002 0.000 0.253 63 K C -1.481 175.004 176.600 -0.193 0.000 0.969 63 K CA -0.392 55.708 56.287 -0.311 0.000 0.908 63 K CB 0.727 33.034 32.500 -0.321 0.000 1.127 63 K HN 0.638 nan 8.250 nan 0.000 0.437 64 I N 3.649 124.098 120.570 -0.201 0.000 2.359 64 I HA 0.265 4.433 4.170 -0.002 0.000 0.294 64 I C -0.339 175.844 176.117 0.110 0.000 0.987 64 I CA -0.985 60.312 61.300 -0.005 0.000 1.225 64 I CB 1.574 39.609 38.000 0.059 0.000 1.366 64 I HN 0.597 nan 8.210 nan 0.000 0.466 65 C N 5.374 124.830 119.300 0.261 0.000 2.369 65 C HA 0.666 5.124 4.460 -0.002 0.000 0.322 65 C C 0.057 175.291 174.990 0.407 0.000 1.258 65 C CA -0.190 59.048 59.018 0.366 0.000 1.487 65 C CB 0.843 28.769 27.740 0.311 0.000 2.165 65 C HN 0.811 nan 8.230 nan 0.000 0.483 66 S N 5.589 121.520 115.700 0.385 0.000 2.473 66 S HA 0.828 5.297 4.470 -0.002 0.000 0.307 66 S C -1.581 173.127 174.600 0.180 0.000 1.094 66 S CA -0.268 58.026 58.200 0.156 0.000 1.070 66 S CB 0.933 64.008 63.200 -0.208 0.000 1.019 66 S HN 0.842 nan 8.310 nan 0.000 0.480 67 W N 4.397 125.661 121.300 -0.060 0.000 3.274 67 W HA 0.411 5.069 4.660 -0.002 0.000 0.327 67 W C -1.286 175.077 176.519 -0.259 0.000 1.172 67 W CA -1.246 56.030 57.345 -0.114 0.000 1.217 67 W CB 0.980 30.404 29.460 -0.058 0.000 1.376 67 W HN 0.789 nan 8.180 nan 0.000 0.507 68 N N 3.470 122.203 118.700 0.055 0.000 2.500 68 N HA 0.247 4.985 4.740 -0.002 0.000 0.236 68 N C 0.987 176.212 175.510 -0.474 0.000 1.022 68 N CA -0.117 52.711 53.050 -0.370 0.000 0.935 68 N CB 1.244 39.272 38.487 -0.766 0.000 1.147 68 N HN 0.294 nan 8.380 nan 0.000 0.512 69 V N 0.531 119.986 119.914 -0.764 0.000 3.141 69 V HA -0.003 4.116 4.120 -0.002 0.000 0.265 69 V C 0.743 176.572 176.094 -0.441 0.000 1.126 69 V CA 1.048 62.722 62.300 -1.042 0.000 1.141 69 V CB -0.880 30.113 31.823 -1.382 0.000 0.743 69 V HN 0.900 nan 8.190 nan 0.000 0.492 70 D N 0.619 120.846 120.400 -0.288 0.000 2.811 70 D HA 0.046 4.684 4.640 -0.002 0.000 0.231 70 D C 0.463 176.727 176.300 -0.059 0.000 1.157 70 D CA 1.573 55.515 54.000 -0.097 0.000 0.716 70 D CB -1.457 39.395 40.800 0.086 0.000 1.077 70 D HN 1.939 nan 8.370 nan 0.000 0.428 71 G N -1.311 107.410 108.800 -0.133 0.000 3.438 71 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.684 71 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.684 71 G C 0.691 175.591 174.900 -0.000 0.000 1.192 71 G CA -0.197 44.870 45.100 -0.055 0.000 1.013 71 G HN 0.326 nan 8.290 nan 0.000 0.530 72 L N 1.195 122.415 121.223 -0.005 0.000 2.042 72 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 72 L C 3.192 180.177 176.870 0.191 0.000 1.076 72 L CA 2.211 57.122 54.840 0.119 0.000 0.749 72 L CB -0.252 41.826 42.059 0.033 0.000 0.893 72 L HN 0.749 nan 8.230 nan 0.000 0.432 73 R N -0.355 120.194 120.500 0.083 0.000 2.075 73 R HA -0.000 4.338 4.340 -0.002 0.000 0.226 73 R C 2.329 178.669 176.300 0.066 0.000 1.114 73 R CA 1.095 57.229 56.100 0.057 0.000 0.972 73 R CB -0.509 29.801 30.300 0.016 0.000 0.869 73 R HN 0.265 nan 8.270 nan 0.000 0.437 74 A N 1.006 123.873 122.820 0.079 0.000 1.969 74 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 74 A C 1.835 179.495 177.584 0.127 0.000 1.169 74 A CA 0.907 52.990 52.037 0.078 0.000 0.635 74 A CB -0.645 18.401 19.000 0.077 0.000 0.810 74 A HN 0.576 nan 8.150 nan 0.000 0.445 75 W N 0.642 121.900 121.300 -0.070 0.000 2.407 75 W HA -0.087 4.572 4.660 -0.002 0.000 0.305 75 W C 1.771 178.245 176.519 -0.076 0.000 1.196 75 W CA 1.571 58.845 57.345 -0.118 0.000 1.311 75 W CB -0.366 28.958 29.460 -0.228 0.000 1.135 75 W HN 0.258 nan 8.180 nan 0.000 0.514 76 I N 1.005 121.537 120.570 -0.064 0.000 2.163 76 I HA -0.368 3.801 4.170 -0.002 0.000 0.243 76 I C 2.425 178.432 176.117 -0.184 0.000 1.085 76 I CA 1.953 63.102 61.300 -0.252 0.000 1.347 76 I CB -0.761 37.189 38.000 -0.083 0.000 1.044 76 I HN -0.069 nan 8.210 nan 0.000 0.408 77 K N 1.814 122.167 120.400 -0.078 0.000 2.074 77 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 77 K C 1.573 178.138 176.600 -0.057 0.000 1.048 77 K CA 1.679 57.935 56.287 -0.052 0.000 0.926 77 K CB -0.159 32.329 32.500 -0.019 0.000 0.713 77 K HN 0.179 nan 8.250 nan 0.000 0.444 78 K N 0.778 121.143 120.400 -0.058 0.000 2.546 78 K HA 0.062 4.381 4.320 -0.002 0.000 0.198 78 K C -0.523 176.039 176.600 -0.063 0.000 1.028 78 K CA 0.185 56.456 56.287 -0.027 0.000 1.150 78 K CB 0.074 32.601 32.500 0.045 0.000 0.876 78 K HN 0.119 nan 8.250 nan 0.000 0.508 79 K N -0.935 119.384 120.400 -0.135 0.000 3.125 79 K HA -0.199 4.120 4.320 -0.002 0.000 0.268 79 K C 0.822 177.328 176.600 -0.156 0.000 1.078 79 K CA 0.201 56.411 56.287 -0.128 0.000 0.775 79 K CB -1.828 30.657 32.500 -0.025 0.000 1.253 79 K HN 0.554 nan 8.250 nan 0.000 0.486 80 G N 0.237 108.732 108.800 -0.509 0.000 2.539 80 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.215 80 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.215 80 G C 1.029 175.603 174.900 -0.544 0.000 1.141 80 G CA 0.055 44.820 45.100 -0.558 0.000 0.806 80 G HN 0.314 nan 8.290 nan 0.000 0.533 81 L N 0.184 120.886 121.223 -0.868 0.000 2.551 81 L HA 0.042 4.381 4.340 -0.002 0.000 0.228 81 L C 1.798 178.625 176.870 -0.072 0.000 1.153 81 L CA 0.692 55.254 54.840 -0.463 0.000 0.851 81 L CB -0.045 41.772 42.059 -0.404 0.000 0.959 81 L HN 0.092 nan 8.230 nan 0.000 0.451 82 D N -0.728 119.655 120.400 -0.028 0.000 2.113 82 D HA -0.216 4.423 4.640 -0.002 0.000 0.206 82 D C 1.516 177.922 176.300 0.177 0.000 0.979 82 D CA 1.094 55.134 54.000 0.066 0.000 0.862 82 D CB -0.278 40.561 40.800 0.064 0.000 1.013 82 D HN 0.351 nan 8.370 nan 0.000 0.455 83 W N 1.246 122.607 121.300 0.100 0.000 2.308 83 W HA -0.252 4.407 4.660 -0.002 0.000 0.301 83 W C 1.994 178.620 176.519 0.178 0.000 1.220 83 W CA 1.468 58.901 57.345 0.145 0.000 1.240 83 W CB -0.328 29.254 29.460 0.203 0.000 1.142 83 W HN -0.173 nan 8.180 nan 0.000 0.521 84 V N 1.373 121.599 119.914 0.520 0.000 2.332 84 V HA -0.373 3.746 4.120 -0.002 0.000 0.248 84 V C 2.340 178.463 176.094 0.048 0.000 1.055 84 V CA 2.478 64.997 62.300 0.364 0.000 1.038 84 V CB -0.912 31.247 31.823 0.559 0.000 0.651 84 V HN 0.206 nan 8.190 nan 0.000 0.450 85 K N -0.528 119.900 120.400 0.047 0.000 2.211 85 K HA -0.193 4.125 4.320 -0.002 0.000 0.204 85 K C 2.120 178.667 176.600 -0.089 0.000 1.047 85 K CA 1.237 57.522 56.287 -0.003 0.000 0.935 85 K CB -0.158 32.348 32.500 0.011 0.000 0.728 85 K HN 0.436 nan 8.250 nan 0.000 0.452 86 E N 0.993 121.076 120.200 -0.195 0.000 2.051 86 E HA -0.159 4.190 4.350 -0.002 0.000 0.189 86 E C 1.937 178.329 176.600 -0.346 0.000 0.979 86 E CA 0.989 57.228 56.400 -0.268 0.000 0.803 86 E CB -0.040 29.454 29.700 -0.342 0.000 0.761 86 E HN 0.245 nan 8.360 nan 0.000 0.451 87 E N 0.936 120.785 120.200 -0.585 0.000 2.118 87 E HA -0.080 4.268 4.350 -0.002 0.000 0.195 87 E C 0.162 176.641 176.600 -0.201 0.000 0.992 87 E CA 1.056 57.153 56.400 -0.504 0.000 0.804 87 E CB -0.242 29.008 29.700 -0.750 0.000 0.741 87 E HN 0.211 nan 8.360 nan 0.000 0.458 88 A N 0.829 123.571 122.820 -0.129 0.000 2.203 88 A HA -0.171 4.148 4.320 -0.002 0.000 0.279 88 A C -2.017 175.555 177.584 -0.020 0.000 1.396 88 A CA 0.687 52.700 52.037 -0.040 0.000 0.747 88 A CB -1.854 17.126 19.000 -0.034 0.000 1.151 88 A HN 0.347 nan 8.150 nan 0.000 0.345 89 P HA 0.326 nan 4.420 nan 0.000 0.277 89 P C 0.245 177.561 177.300 0.027 0.000 1.271 89 P CA -0.269 62.834 63.100 0.005 0.000 0.795 89 P CB 0.809 32.542 31.700 0.056 0.000 1.101 90 D N -0.539 119.866 120.400 0.008 0.000 2.240 90 D HA 0.160 4.799 4.640 -0.002 0.000 0.206 90 D C 0.566 176.897 176.300 0.051 0.000 0.963 90 D CA 1.215 55.223 54.000 0.015 0.000 0.863 90 D CB 0.434 41.214 40.800 -0.033 0.000 0.973 90 D HN 0.331 nan 8.370 nan 0.000 0.501 91 I N 1.023 121.637 120.570 0.072 0.000 2.607 91 I HA 0.205 4.374 4.170 -0.002 0.000 0.290 91 I C -1.413 174.804 176.117 0.168 0.000 1.129 91 I CA -0.850 60.531 61.300 0.135 0.000 1.042 91 I CB 3.021 41.112 38.000 0.152 0.000 1.242 91 I HN -0.250 nan 8.210 nan 0.000 0.421 92 L N 7.211 128.540 121.223 0.177 0.000 2.342 92 L HA 0.588 4.926 4.340 -0.002 0.000 0.276 92 L C -0.795 176.166 176.870 0.151 0.000 0.997 92 L CA -0.088 54.872 54.840 0.200 0.000 0.838 92 L CB 0.959 43.155 42.059 0.228 0.000 1.224 92 L HN 0.669 nan 8.230 nan 0.000 0.416 93 c N 5.540 124.238 118.600 0.164 0.000 2.330 93 c HA 0.651 5.219 4.570 -0.002 0.000 0.344 93 c C 0.105 174.226 174.090 0.053 0.000 1.273 93 c CA -1.077 55.309 56.329 0.094 0.000 1.879 93 c CB -0.077 42.500 42.510 0.112 0.000 2.376 93 c HN 0.678 nan 8.230 nan 0.000 0.534 94 L N 2.904 124.114 121.223 -0.022 0.000 2.362 94 L HA 0.553 4.891 4.340 -0.002 0.000 0.271 94 L C -0.538 176.255 176.870 -0.129 0.000 1.002 94 L CA -0.356 54.423 54.840 -0.103 0.000 0.818 94 L CB 1.669 43.644 42.059 -0.140 0.000 1.298 94 L HN 0.644 nan 8.230 nan 0.000 0.420 95 Q N 0.704 120.358 119.800 -0.243 0.000 2.399 95 Q HA 0.370 4.709 4.340 -0.002 0.000 0.276 95 Q C -0.634 175.041 176.000 -0.543 0.000 1.098 95 Q CA -0.828 54.772 55.803 -0.338 0.000 0.827 95 Q CB 1.657 30.187 28.738 -0.347 0.000 1.386 95 Q HN 0.502 nan 8.270 nan 0.000 0.443 96 E N 0.085 119.862 120.200 -0.705 0.000 2.252 96 E HA -0.271 4.078 4.350 -0.002 0.000 0.218 96 E C -0.144 176.242 176.600 -0.356 0.000 1.253 96 E CA 0.598 56.597 56.400 -0.668 0.000 0.705 96 E CB -0.799 28.395 29.700 -0.842 0.000 1.172 96 E HN 0.856 nan 8.360 nan 0.000 0.369 97 T N -1.436 112.986 114.554 -0.221 0.000 2.929 97 T HA -0.148 4.201 4.350 -0.002 0.000 0.271 97 T C 0.944 175.583 174.700 -0.101 0.000 1.085 97 T CA 0.979 63.006 62.100 -0.122 0.000 1.125 97 T CB -0.202 68.683 68.868 0.028 0.000 0.874 97 T HN 0.452 nan 8.240 nan 0.000 0.494 98 K N 0.050 120.388 120.400 -0.103 0.000 3.077 98 K HA -0.168 4.150 4.320 -0.002 0.000 0.264 98 K C -0.367 176.212 176.600 -0.035 0.000 1.008 98 K CA 0.432 56.686 56.287 -0.055 0.000 0.740 98 K CB -2.178 30.298 32.500 -0.040 0.000 1.273 98 K HN 0.684 nan 8.250 nan 0.000 0.477 99 C N 0.323 119.598 119.300 -0.041 0.000 3.050 99 C HA 0.317 4.776 4.460 -0.002 0.000 0.416 99 C C 0.478 175.427 174.990 -0.069 0.000 0.994 99 C CA -0.097 58.883 59.018 -0.063 0.000 1.222 99 C CB 0.962 28.637 27.740 -0.108 0.000 1.612 99 C HN 0.543 nan 8.230 nan 0.000 0.550 100 S N 3.624 119.292 115.700 -0.053 0.000 2.572 100 S HA 0.044 4.513 4.470 -0.002 0.000 0.262 100 S C 1.043 175.580 174.600 -0.105 0.000 1.375 100 S CA 0.819 58.993 58.200 -0.042 0.000 0.996 100 S CB 0.545 63.725 63.200 -0.033 0.000 0.892 100 S HN 0.967 nan 8.310 nan 0.000 0.562 101 E N 1.160 121.326 120.200 -0.056 0.000 2.285 101 E HA -0.162 4.186 4.350 -0.002 0.000 0.194 101 E C 1.232 177.745 176.600 -0.146 0.000 0.997 101 E CA 1.064 57.400 56.400 -0.108 0.000 0.845 101 E CB -0.293 29.465 29.700 0.096 0.000 0.782 101 E HN 0.826 nan 8.360 nan 0.000 0.491 102 N N 0.588 119.234 118.700 -0.089 0.000 2.376 102 N HA -0.084 4.655 4.740 -0.002 0.000 0.177 102 N C 0.920 176.372 175.510 -0.097 0.000 1.024 102 N CA 0.335 53.341 53.050 -0.073 0.000 0.893 102 N CB -0.095 38.368 38.487 -0.040 0.000 0.980 102 N HN 0.016 nan 8.380 nan 0.000 0.439 103 K N 0.971 121.301 120.400 -0.117 0.000 2.708 103 K HA 0.287 4.606 4.320 -0.002 0.000 0.219 103 K C -0.066 176.436 176.600 -0.163 0.000 1.068 103 K CA -0.259 55.961 56.287 -0.113 0.000 1.212 103 K CB 0.106 32.555 32.500 -0.085 0.000 0.978 103 K HN 0.135 nan 8.250 nan 0.000 0.475 104 L N 2.236 123.320 121.223 -0.231 0.000 2.456 104 L HA 0.089 4.427 4.340 -0.002 0.000 0.272 104 L C -1.954 174.809 176.870 -0.178 0.000 1.189 104 L CA -1.669 52.985 54.840 -0.309 0.000 0.846 104 L CB -0.068 41.731 42.059 -0.432 0.000 1.111 104 L HN -0.058 nan 8.230 nan 0.000 0.475 105 P HA 0.087 nan 4.420 nan 0.000 0.272 105 P C 0.064 177.333 177.300 -0.052 0.000 1.223 105 P CA -0.266 62.789 63.100 -0.075 0.000 0.784 105 P CB 0.969 32.642 31.700 -0.045 0.000 0.923 106 A N 2.040 124.841 122.820 -0.032 0.000 1.972 106 A HA -0.199 4.120 4.320 -0.002 0.000 0.219 106 A C 1.764 179.350 177.584 0.003 0.000 1.169 106 A CA 1.598 53.625 52.037 -0.016 0.000 0.635 106 A CB -0.935 18.057 19.000 -0.013 0.000 0.810 106 A HN 0.602 nan 8.150 nan 0.000 0.446 107 E N -0.014 120.190 120.200 0.006 0.000 2.058 107 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 107 E C 1.734 178.368 176.600 0.056 0.000 0.997 107 E CA 1.122 57.535 56.400 0.022 0.000 0.801 107 E CB -0.459 29.247 29.700 0.010 0.000 0.746 107 E HN 0.425 nan 8.360 nan 0.000 0.450 108 L N 1.053 122.321 121.223 0.076 0.000 1.951 108 L HA -0.303 4.036 4.340 -0.002 0.000 0.222 108 L C 2.582 179.545 176.870 0.154 0.000 1.078 108 L CA 2.127 57.059 54.840 0.153 0.000 0.778 108 L CB -1.021 41.123 42.059 0.142 0.000 0.893 108 L HN 0.215 nan 8.230 nan 0.000 0.436 109 Q N -0.345 119.521 119.800 0.110 0.000 2.268 109 Q HA -0.237 4.101 4.340 -0.002 0.000 0.210 109 Q C 1.082 177.125 176.000 0.071 0.000 0.988 109 Q CA 1.607 57.469 55.803 0.099 0.000 0.883 109 Q CB -0.054 28.718 28.738 0.057 0.000 0.911 109 Q HN 0.547 nan 8.270 nan 0.000 0.430 110 E N 0.457 120.694 120.200 0.061 0.000 2.304 110 E HA 0.132 4.481 4.350 -0.002 0.000 0.212 110 E C -0.567 176.068 176.600 0.059 0.000 1.185 110 E CA -0.353 56.075 56.400 0.046 0.000 1.326 110 E CB 0.160 29.879 29.700 0.031 0.000 1.283 110 E HN 0.356 nan 8.360 nan 0.000 0.440 111 L N 0.637 121.910 121.223 0.084 0.000 2.417 111 L HA 0.110 4.448 4.340 -0.002 0.000 0.268 111 L C -1.322 175.589 176.870 0.068 0.000 1.158 111 L CA -1.532 53.365 54.840 0.096 0.000 0.819 111 L CB 0.852 42.996 42.059 0.142 0.000 1.112 111 L HN -0.004 nan 8.230 nan 0.000 0.458 112 P HA -0.106 nan 4.420 nan 0.000 0.213 112 P C 0.894 178.221 177.300 0.045 0.000 1.170 112 P CA 1.221 64.348 63.100 0.045 0.000 0.898 112 P CB 0.260 31.983 31.700 0.039 0.000 0.787 113 G N -1.695 107.140 108.800 0.057 0.000 2.743 113 G HA2 0.082 4.041 3.960 -0.002 0.000 0.206 113 G HA3 0.082 4.041 3.960 -0.002 0.000 0.206 113 G C 0.370 175.314 174.900 0.074 0.000 1.115 113 G CA -0.196 44.940 45.100 0.060 0.000 0.782 113 G HN 0.131 nan 8.290 nan 0.000 0.524 114 L N 3.449 124.724 121.223 0.087 0.000 2.400 114 L HA 0.178 4.516 4.340 -0.002 0.000 0.262 114 L C 1.335 178.236 176.870 0.053 0.000 1.309 114 L CA -0.234 54.665 54.840 0.099 0.000 1.186 114 L CB 0.392 42.526 42.059 0.124 0.000 1.375 114 L HN 0.227 nan 8.230 nan 0.000 0.433 115 S N -1.452 114.239 115.700 -0.015 0.000 2.556 115 S HA 0.100 4.569 4.470 -0.002 0.000 0.216 115 S C 0.632 175.024 174.600 -0.346 0.000 0.970 115 S CA -0.266 57.839 58.200 -0.158 0.000 0.912 115 S CB -0.032 63.040 63.200 -0.214 0.000 0.790 115 S HN 0.473 nan 8.310 nan 0.000 0.504 116 H N 2.228 121.290 119.070 -0.013 0.000 2.632 116 H HA 0.459 5.013 4.556 -0.002 0.000 0.258 116 H C -0.507 174.626 175.328 -0.326 0.000 1.278 116 H CA -0.267 55.716 56.048 -0.109 0.000 1.352 116 H CB 0.364 30.177 29.762 0.084 0.000 1.418 116 H HN 0.478 nan 8.280 nan 0.000 0.513 117 Q N 1.668 121.202 119.800 -0.443 0.000 2.226 117 Q HA 0.476 4.815 4.340 -0.002 0.000 0.256 117 Q C -0.966 174.383 176.000 -1.085 0.000 0.962 117 Q CA -0.719 54.751 55.803 -0.556 0.000 0.887 117 Q CB 2.183 30.859 28.738 -0.103 0.000 1.282 117 Q HN 0.494 nan 8.270 nan 0.000 0.449 118 Y N 0.111 120.117 120.300 -0.490 0.000 2.330 118 Y HA 0.313 4.862 4.550 -0.002 0.000 0.324 118 Y C -1.397 174.244 175.900 -0.432 0.000 1.093 118 Y CA -0.804 57.150 58.100 -0.244 0.000 1.103 118 Y CB 1.071 39.480 38.460 -0.085 0.000 1.183 118 Y HN 0.575 nan 8.280 nan 0.000 0.433 119 W N 1.091 122.584 121.300 0.322 0.000 2.647 119 W HA 0.757 5.416 4.660 -0.003 0.000 0.353 119 W C -0.201 176.436 176.519 0.198 0.000 1.080 119 W CA -1.087 56.387 57.345 0.215 0.000 1.208 119 W CB 2.012 31.529 29.460 0.094 0.000 1.396 119 W HN 0.293 nan 8.180 nan 0.000 0.573 120 S N 1.210 117.139 115.700 0.383 0.000 2.609 120 S HA 0.728 5.196 4.470 -0.002 0.000 0.250 120 S C -1.017 173.680 174.600 0.162 0.000 1.112 120 S CA -0.392 57.937 58.200 0.214 0.000 1.102 120 S CB -0.243 63.161 63.200 0.341 0.000 1.124 120 S HN 0.645 nan 8.310 nan 0.000 0.460 121 A N 4.989 127.870 122.820 0.101 0.000 2.350 121 A HA 0.966 5.284 4.320 -0.002 0.000 0.318 121 A C -2.968 174.653 177.584 0.062 0.000 1.132 121 A CA -1.978 50.104 52.037 0.074 0.000 0.811 121 A CB 0.492 19.525 19.000 0.056 0.000 1.313 121 A HN 0.562 nan 8.150 nan 0.000 0.454 122 P HA 0.170 nan 4.420 nan 0.000 0.267 122 P C 0.746 178.082 177.300 0.059 0.000 1.205 122 P CA 0.224 63.383 63.100 0.097 0.000 0.765 122 P CB 0.957 32.770 31.700 0.189 0.000 0.828 123 S N 1.595 117.319 115.700 0.039 0.000 2.368 123 S HA -0.151 4.317 4.470 -0.002 0.000 0.226 123 S C 0.555 175.163 174.600 0.014 0.000 1.044 123 S CA 1.566 59.776 58.200 0.018 0.000 1.062 123 S CB -0.479 62.727 63.200 0.009 0.000 0.931 123 S HN 0.590 nan 8.310 nan 0.000 0.440 124 D N 1.063 121.471 120.400 0.014 0.000 2.456 124 D HA 0.447 5.086 4.640 -0.002 0.000 0.287 124 D C -0.183 176.121 176.300 0.007 0.000 1.186 124 D CA -0.231 53.770 54.000 0.003 0.000 0.916 124 D CB 0.877 41.672 40.800 -0.009 0.000 1.029 124 D HN 0.022 nan 8.370 nan 0.000 0.498 125 K N 0.681 121.096 120.400 0.025 0.000 2.670 125 K HA 0.587 4.906 4.320 -0.002 0.000 0.289 125 K C -1.407 175.224 176.600 0.052 0.000 1.045 125 K CA -0.625 55.686 56.287 0.041 0.000 0.834 125 K CB 2.510 35.070 32.500 0.100 0.000 1.531 125 K HN 0.192 nan 8.250 nan 0.000 0.376 126 E N -1.823 118.421 120.200 0.074 0.000 2.401 126 E HA 0.436 4.785 4.350 -0.002 0.000 0.283 126 E C -0.410 176.239 176.600 0.082 0.000 1.053 126 E CA 0.737 57.171 56.400 0.056 0.000 0.842 126 E CB 1.258 30.970 29.700 0.021 0.000 1.222 126 E HN 0.656 nan 8.360 nan 0.000 0.429 127 G N 1.624 110.461 108.800 0.061 0.000 2.203 127 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.263 127 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.263 127 G C -0.743 174.241 174.900 0.139 0.000 1.012 127 G CA 0.966 46.106 45.100 0.066 0.000 0.749 127 G HN 0.516 nan 8.290 nan 0.000 0.512 128 Y N 0.151 120.449 120.300 -0.003 0.000 2.354 128 Y HA 0.544 5.093 4.550 -0.002 0.000 0.330 128 Y C 0.444 176.364 175.900 0.032 0.000 1.011 128 Y CA 0.167 58.275 58.100 0.013 0.000 1.099 128 Y CB 1.470 39.934 38.460 0.006 0.000 1.179 128 Y HN 1.082 nan 8.280 nan 0.000 0.442 129 S N 3.415 118.724 115.700 -0.652 0.000 3.109 129 S HA 0.131 4.600 4.470 -0.002 0.000 0.632 129 S C -0.077 174.395 174.600 -0.213 0.000 2.927 129 S CA 1.788 59.725 58.200 -0.439 0.000 3.233 129 S CB -1.520 61.290 63.200 -0.650 0.000 0.325 129 S HN 2.696 nan 8.310 nan 0.000 1.720 130 G N -1.373 107.371 108.800 -0.094 0.000 2.742 130 G HA2 0.475 4.433 3.960 -0.002 0.000 0.686 130 G HA3 0.475 4.433 3.960 -0.002 0.000 0.686 130 G C -0.607 174.289 174.900 -0.006 0.000 1.220 130 G CA -0.056 45.036 45.100 -0.013 0.000 0.783 130 G HN 2.172 nan 8.290 nan 0.000 0.646 131 V N -0.253 119.720 119.914 0.098 0.000 3.049 131 V HA 1.072 5.191 4.120 -0.002 0.000 0.309 131 V C 0.404 176.593 176.094 0.158 0.000 1.148 131 V CA 0.104 62.457 62.300 0.089 0.000 0.990 131 V CB 1.789 33.668 31.823 0.092 0.000 1.039 131 V HN 2.544 nan 8.190 nan 0.000 0.430 132 G N 1.183 110.005 108.800 0.036 0.000 2.619 132 G HA2 0.744 4.703 3.960 -0.002 0.000 0.296 132 G HA3 0.744 4.703 3.960 -0.002 0.000 0.296 132 G C -1.848 172.902 174.900 -0.250 0.000 1.334 132 G CA -0.845 44.104 45.100 -0.252 0.000 0.934 132 G HN 1.433 nan 8.290 nan 0.000 0.476 133 L N 1.300 122.324 121.223 -0.333 0.000 2.529 133 L HA 0.503 4.842 4.340 -0.002 0.000 0.258 133 L C -1.413 175.410 176.870 -0.080 0.000 1.032 133 L CA -0.651 54.133 54.840 -0.092 0.000 0.899 133 L CB 0.911 42.990 42.059 0.032 0.000 1.174 133 L HN 0.354 nan 8.230 nan 0.000 0.458 134 L N 2.914 124.084 121.223 -0.088 0.000 2.334 134 L HA 0.695 5.033 4.340 -0.002 0.000 0.277 134 L C 0.305 177.255 176.870 0.134 0.000 1.075 134 L CA 0.043 54.870 54.840 -0.021 0.000 0.804 134 L CB 1.641 43.705 42.059 0.009 0.000 1.174 134 L HN 0.463 nan 8.230 nan 0.000 0.438 135 S N 0.888 116.708 115.700 0.199 0.000 2.540 135 S HA 0.428 4.897 4.470 -0.002 0.000 0.275 135 S C 0.633 175.396 174.600 0.272 0.000 1.123 135 S CA -0.709 57.647 58.200 0.260 0.000 0.907 135 S CB 1.483 64.925 63.200 0.403 0.000 1.081 135 S HN 0.735 nan 8.310 nan 0.000 0.476 136 R N 1.685 122.306 120.500 0.202 0.000 2.075 136 R HA 0.052 4.391 4.340 -0.002 0.000 0.232 136 R C 0.220 176.690 176.300 0.284 0.000 1.126 136 R CA 1.253 57.471 56.100 0.196 0.000 0.963 136 R CB -0.085 30.282 30.300 0.112 0.000 0.858 136 R HN 0.632 nan 8.270 nan 0.000 0.435 137 Q N -0.277 119.645 119.800 0.204 0.000 2.222 137 Q HA 0.167 4.505 4.340 -0.002 0.000 0.252 137 Q C -1.418 174.611 176.000 0.048 0.000 0.926 137 Q CA -0.302 55.581 55.803 0.134 0.000 0.899 137 Q CB 1.801 30.590 28.738 0.085 0.000 1.250 137 Q HN 0.300 nan 8.270 nan 0.000 0.441 138 C N 5.665 124.755 119.300 -0.351 0.000 2.482 138 C HA 0.555 5.014 4.460 -0.002 0.000 0.378 138 C C -2.056 172.891 174.990 -0.072 0.000 1.284 138 C CA -1.628 57.056 59.018 -0.557 0.000 1.826 138 C CB -0.551 26.729 27.740 -0.766 0.000 2.473 138 C HN 0.687 nan 8.230 nan 0.000 0.562 139 P HA 0.073 nan 4.420 nan 0.000 0.271 139 P C 0.648 177.771 177.300 -0.294 0.000 1.244 139 P CA -0.333 62.502 63.100 -0.442 0.000 0.793 139 P CB 0.416 31.651 31.700 -0.774 0.000 0.984 140 L N -0.059 120.959 121.223 -0.341 0.000 2.049 140 L HA 0.115 4.453 4.340 -0.002 0.000 0.203 140 L C 0.964 177.703 176.870 -0.217 0.000 1.074 140 L CA 1.910 56.630 54.840 -0.200 0.000 0.749 140 L CB -0.947 41.011 42.059 -0.170 0.000 0.907 140 L HN 0.402 nan 8.230 nan 0.000 0.439 141 K N -1.495 118.718 120.400 -0.311 0.000 2.527 141 K HA 0.574 4.893 4.320 -0.002 0.000 0.260 141 K C -1.878 174.479 176.600 -0.405 0.000 0.937 141 K CA -0.523 55.595 56.287 -0.280 0.000 0.826 141 K CB 2.357 34.739 32.500 -0.197 0.000 1.359 141 K HN -0.275 nan 8.250 nan 0.000 0.434 142 V N 2.178 121.848 119.914 -0.406 0.000 2.709 142 V HA 0.561 4.679 4.120 -0.002 0.000 0.308 142 V C -0.833 175.011 176.094 -0.416 0.000 1.062 142 V CA -0.706 61.262 62.300 -0.553 0.000 0.901 142 V CB 1.678 32.961 31.823 -0.899 0.000 1.003 142 V HN 0.949 nan 8.190 nan 0.000 0.425 143 S N 2.939 118.360 115.700 -0.466 0.000 2.627 143 S HA 0.889 5.358 4.470 -0.002 0.000 0.283 143 S C -1.543 172.777 174.600 -0.466 0.000 1.127 143 S CA -0.849 57.184 58.200 -0.278 0.000 0.863 143 S CB 1.855 65.009 63.200 -0.076 0.000 1.121 143 S HN 0.442 nan 8.310 nan 0.000 0.479 144 Y N 0.129 120.438 120.300 0.014 0.000 2.587 144 Y HA 0.769 5.317 4.550 -0.002 0.000 0.337 144 Y C 1.090 176.998 175.900 0.014 0.000 1.065 144 Y CA 0.192 58.311 58.100 0.033 0.000 1.126 144 Y CB 1.130 39.617 38.460 0.046 0.000 1.279 144 Y HN 1.432 nan 8.280 nan 0.000 0.489 145 G N 0.796 109.691 108.800 0.159 0.000 2.877 145 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.279 145 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.279 145 G C 0.010 174.754 174.900 -0.259 0.000 1.431 145 G CA -0.106 45.005 45.100 0.019 0.000 0.883 145 G HN 1.255 nan 8.290 nan 0.000 0.547 146 I N -2.165 118.104 120.570 -0.503 0.000 3.889 146 I HA 0.549 4.717 4.170 -0.002 0.000 0.332 146 I C 1.422 177.095 176.117 -0.740 0.000 1.493 146 I CA 0.451 60.940 61.300 -1.352 0.000 1.158 146 I CB -0.075 37.182 38.000 -1.239 0.000 1.117 146 I HN 2.310 nan 8.210 nan 0.000 0.411 147 G N 2.111 110.733 108.800 -0.297 0.000 2.273 147 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.280 147 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.280 147 G C -0.293 174.579 174.900 -0.046 0.000 1.047 147 G CA 0.678 45.721 45.100 -0.095 0.000 0.869 147 G HN 0.686 nan 8.290 nan 0.000 0.502 148 D N -0.370 120.012 120.400 -0.030 0.000 2.429 148 D HA 0.274 4.913 4.640 -0.002 0.000 0.255 148 D C 1.100 177.425 176.300 0.042 0.000 1.257 148 D CA -0.111 53.910 54.000 0.036 0.000 0.890 148 D CB 0.073 40.940 40.800 0.111 0.000 1.267 148 D HN 0.304 nan 8.370 nan 0.000 0.521 149 E N 1.438 121.646 120.200 0.013 0.000 2.532 149 E HA -0.377 3.971 4.350 -0.002 0.000 0.249 149 E C 1.131 177.716 176.600 -0.025 0.000 1.129 149 E CA 2.140 58.539 56.400 -0.001 0.000 1.173 149 E CB 0.210 29.904 29.700 -0.010 0.000 1.007 149 E HN 0.634 nan 8.360 nan 0.000 0.460 150 E N -1.159 118.980 120.200 -0.102 0.000 2.152 150 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 150 E C 1.395 177.918 176.600 -0.129 0.000 0.983 150 E CA 0.937 57.222 56.400 -0.192 0.000 0.818 150 E CB 0.040 29.539 29.700 -0.336 0.000 0.758 150 E HN 0.515 nan 8.360 nan 0.000 0.467 151 H N -0.485 118.713 119.070 0.214 0.000 2.551 151 H HA 0.105 4.660 4.556 -0.002 0.000 0.271 151 H C -0.051 175.438 175.328 0.268 0.000 0.984 151 H CA 0.273 56.533 56.048 0.353 0.000 1.164 151 H CB 0.529 30.489 29.762 0.330 0.000 1.437 151 H HN 0.132 nan 8.280 nan 0.000 0.550 152 D N 0.742 121.272 120.400 0.216 0.000 2.615 152 D HA 0.055 4.693 4.640 -0.002 0.000 0.236 152 D C 1.293 177.661 176.300 0.113 0.000 1.233 152 D CA 0.042 54.134 54.000 0.154 0.000 0.829 152 D CB 0.706 41.559 40.800 0.088 0.000 1.024 152 D HN 0.175 nan 8.370 nan 0.000 0.490 153 Q N -0.153 119.718 119.800 0.117 0.000 2.378 153 Q HA 0.116 4.454 4.340 -0.002 0.000 0.216 153 Q C 0.655 176.711 176.000 0.093 0.000 0.892 153 Q CA 0.457 56.304 55.803 0.074 0.000 0.931 153 Q CB 0.773 29.530 28.738 0.032 0.000 1.086 153 Q HN 0.439 nan 8.270 nan 0.000 0.528 154 E N 0.220 120.493 120.200 0.122 0.000 2.569 154 E HA 0.258 4.607 4.350 -0.002 0.000 0.205 154 E C -0.073 176.576 176.600 0.082 0.000 1.006 154 E CA -0.184 56.294 56.400 0.129 0.000 0.985 154 E CB 0.604 30.397 29.700 0.154 0.000 1.060 154 E HN 0.276 nan 8.360 nan 0.000 0.460 155 G N 2.472 111.332 108.800 0.100 0.000 2.334 155 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.279 155 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.279 155 G C 0.533 175.498 174.900 0.107 0.000 0.918 155 G CA 0.505 45.672 45.100 0.110 0.000 1.314 155 G HN 0.328 nan 8.290 nan 0.000 0.463 156 R N -1.218 119.356 120.500 0.123 0.000 2.316 156 R HA 0.304 4.643 4.340 -0.002 0.000 0.201 156 R C 0.466 176.866 176.300 0.167 0.000 0.888 156 R CA 0.282 56.445 56.100 0.105 0.000 1.041 156 R CB 1.109 31.382 30.300 -0.045 0.000 1.115 156 R HN 0.335 nan 8.270 nan 0.000 0.559 157 V N 1.888 121.924 119.914 0.203 0.000 2.588 157 V HA 0.449 4.568 4.120 -0.002 0.000 0.304 157 V C -0.542 175.664 176.094 0.187 0.000 1.042 157 V CA -0.703 61.726 62.300 0.215 0.000 0.877 157 V CB 2.532 34.497 31.823 0.236 0.000 0.996 157 V HN 0.072 nan 8.190 nan 0.000 0.425 158 I N 4.088 124.739 120.570 0.136 0.000 2.608 158 I HA 0.661 4.830 4.170 -0.002 0.000 0.295 158 I C -1.103 174.993 176.117 -0.034 0.000 1.049 158 I CA -0.921 60.368 61.300 -0.018 0.000 1.063 158 I CB 2.482 40.466 38.000 -0.027 0.000 1.248 158 I HN 0.287 nan 8.210 nan 0.000 0.424 159 V N 4.280 124.089 119.914 -0.175 0.000 2.638 159 V HA 0.756 4.874 4.120 -0.002 0.000 0.306 159 V C -0.398 175.509 176.094 -0.312 0.000 1.052 159 V CA -0.566 61.653 62.300 -0.135 0.000 0.885 159 V CB 1.715 33.526 31.823 -0.020 0.000 0.999 159 V HN 0.810 nan 8.190 nan 0.000 0.424 160 A N 3.229 125.850 122.820 -0.333 0.000 2.353 160 A HA 0.749 5.068 4.320 -0.002 0.000 0.299 160 A C -0.599 176.587 177.584 -0.664 0.000 1.089 160 A CA -0.564 51.137 52.037 -0.560 0.000 0.736 160 A CB 1.251 19.886 19.000 -0.609 0.000 1.195 160 A HN 0.876 nan 8.150 nan 0.000 0.447 161 E N 2.177 121.987 120.200 -0.651 0.000 2.227 161 E HA 0.580 4.928 4.350 -0.002 0.000 0.282 161 E C -1.481 174.703 176.600 -0.693 0.000 1.015 161 E CA -0.158 55.915 56.400 -0.544 0.000 0.823 161 E CB 0.562 30.064 29.700 -0.331 0.000 1.081 161 E HN 0.458 nan 8.360 nan 0.000 0.396 162 F N 2.117 121.847 119.950 -0.366 0.000 2.598 162 F HA 0.207 4.733 4.527 -0.002 0.000 0.327 162 F C 1.339 177.073 175.800 -0.109 0.000 1.057 162 F CA -0.802 57.052 58.000 -0.244 0.000 0.957 162 F CB 1.341 40.146 39.000 -0.325 0.000 1.278 162 F HN 0.515 nan 8.300 nan 0.000 0.484 163 D N 0.269 120.797 120.400 0.213 0.000 2.230 163 D HA -0.203 4.436 4.640 -0.002 0.000 0.189 163 D C 1.607 178.002 176.300 0.158 0.000 1.006 163 D CA 2.353 56.437 54.000 0.141 0.000 0.853 163 D CB -0.170 40.709 40.800 0.132 0.000 0.959 163 D HN 0.359 nan 8.370 nan 0.000 0.449 164 S N -0.594 115.265 115.700 0.263 0.000 2.548 164 S HA 0.145 4.614 4.470 -0.002 0.000 0.215 164 S C 0.329 175.169 174.600 0.400 0.000 0.976 164 S CA -0.158 58.202 58.200 0.267 0.000 0.908 164 S CB 0.197 63.517 63.200 0.200 0.000 0.781 164 S HN 0.331 nan 8.310 nan 0.000 0.519 165 F N -1.977 118.026 119.950 0.087 0.000 3.122 165 F HA 0.674 5.200 4.527 -0.002 0.000 0.325 165 F C -2.049 173.816 175.800 0.108 0.000 1.162 165 F CA -1.781 56.264 58.000 0.074 0.000 0.876 165 F CB 0.760 39.800 39.000 0.068 0.000 1.429 165 F HN -0.352 nan 8.300 nan 0.000 0.484 166 V N 2.464 122.225 119.914 -0.256 0.000 2.483 166 V HA 0.577 4.695 4.120 -0.002 0.000 0.297 166 V C -1.073 174.877 176.094 -0.239 0.000 1.027 166 V CA -0.575 61.514 62.300 -0.352 0.000 0.855 166 V CB 1.360 33.066 31.823 -0.196 0.000 0.995 166 V HN 0.841 nan 8.190 nan 0.000 0.424 167 L N 6.627 127.683 121.223 -0.278 0.000 2.307 167 L HA 0.745 5.083 4.340 -0.002 0.000 0.282 167 L C -0.516 176.378 176.870 0.039 0.000 1.051 167 L CA 0.165 55.035 54.840 0.050 0.000 0.804 167 L CB 1.697 43.890 42.059 0.225 0.000 1.197 167 L HN 0.441 nan 8.230 nan 0.000 0.431 168 V N 4.402 124.390 119.914 0.123 0.000 2.447 168 V HA 0.380 4.499 4.120 -0.002 0.000 0.292 168 V C 0.026 176.241 176.094 0.203 0.000 1.021 168 V CA -0.506 61.878 62.300 0.140 0.000 0.850 168 V CB 1.525 33.432 31.823 0.139 0.000 1.005 168 V HN 0.878 nan 8.190 nan 0.000 0.426 169 T N 3.823 118.485 114.554 0.180 0.000 2.928 169 T HA 0.858 5.207 4.350 -0.002 0.000 0.284 169 T C -0.199 174.633 174.700 0.220 0.000 1.008 169 T CA 0.347 62.551 62.100 0.174 0.000 1.057 169 T CB 1.352 70.290 68.868 0.116 0.000 1.018 169 T HN 1.143 nan 8.240 nan 0.000 0.493 170 A N 2.791 125.738 122.820 0.212 0.000 2.612 170 A HA 0.638 4.957 4.320 -0.002 0.000 0.293 170 A C -2.084 175.606 177.584 0.176 0.000 1.075 170 A CA -0.625 51.543 52.037 0.219 0.000 0.680 170 A CB 1.421 20.619 19.000 0.329 0.000 1.279 170 A HN 0.812 nan 8.150 nan 0.000 0.411 171 Y N 1.958 122.212 120.300 -0.076 0.000 2.705 171 Y HA 0.487 5.035 4.550 -0.002 0.000 0.355 171 Y C -0.535 175.166 175.900 -0.331 0.000 1.039 171 Y CA -1.264 56.725 58.100 -0.185 0.000 1.233 171 Y CB 0.569 38.905 38.460 -0.208 0.000 1.103 171 Y HN 0.511 nan 8.280 nan 0.000 0.624 172 V N 7.997 127.655 119.914 -0.426 0.000 2.617 172 V HA 0.067 4.186 4.120 -0.002 0.000 0.304 172 V C -1.803 173.681 176.094 -1.016 0.000 1.040 172 V CA -0.908 60.951 62.300 -0.735 0.000 1.149 172 V CB 0.356 31.992 31.823 -0.311 0.000 0.914 172 V HN 0.581 nan 8.190 nan 0.000 0.487 173 P HA 0.014 nan 4.420 nan 0.000 0.271 173 P C -0.335 176.635 177.300 -0.551 0.000 1.233 173 P CA -0.172 62.426 63.100 -0.837 0.000 0.764 173 P CB 0.441 31.728 31.700 -0.689 0.000 0.825 174 N N 2.963 121.399 118.700 -0.440 0.000 2.492 174 N HA 0.020 4.758 4.740 -0.002 0.000 0.262 174 N C 1.089 176.498 175.510 -0.169 0.000 1.202 174 N CA 0.020 52.901 53.050 -0.282 0.000 0.926 174 N CB 0.715 39.058 38.487 -0.240 0.000 1.078 174 N HN 0.351 nan 8.380 nan 0.000 0.454 175 A N 2.809 125.554 122.820 -0.125 0.000 2.255 175 A HA 0.254 4.572 4.320 -0.002 0.000 0.206 175 A C 1.142 178.704 177.584 -0.037 0.000 1.193 175 A CA 0.603 52.607 52.037 -0.055 0.000 0.794 175 A CB -1.239 17.742 19.000 -0.033 0.000 0.794 175 A HN 1.026 nan 8.150 nan 0.000 0.481 176 G N -0.384 108.380 108.800 -0.060 0.000 3.032 176 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.348 176 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.348 176 G C -0.119 174.764 174.900 -0.029 0.000 1.541 176 G CA -0.071 45.003 45.100 -0.043 0.000 1.020 176 G HN 0.809 nan 8.290 nan 0.000 0.562 177 R N 0.398 120.885 120.500 -0.022 0.000 2.640 177 R HA 0.387 4.726 4.340 -0.002 0.000 0.270 177 R C 1.702 178.003 176.300 0.002 0.000 1.024 177 R CA 1.352 57.448 56.100 -0.008 0.000 1.085 177 R CB 0.053 30.352 30.300 -0.003 0.000 0.963 177 R HN 2.248 nan 8.270 nan 0.000 0.426 178 G N 2.341 111.148 108.800 0.012 0.000 2.155 178 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.257 178 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.257 178 G C 0.519 175.429 174.900 0.017 0.000 0.983 178 G CA 0.192 45.302 45.100 0.016 0.000 0.676 178 G HN 0.715 nan 8.290 nan 0.000 0.528 179 L N -2.097 119.136 121.223 0.015 0.000 3.976 179 L HA -0.316 4.023 4.340 -0.002 0.000 0.418 179 L C 2.199 179.081 176.870 0.019 0.000 1.177 179 L CA 0.972 55.822 54.840 0.018 0.000 0.968 179 L CB -2.058 40.017 42.059 0.027 0.000 1.933 179 L HN 1.039 nan 8.230 nan 0.000 0.976 180 V N -3.185 116.737 119.914 0.014 0.000 3.241 180 V HA -0.105 4.014 4.120 -0.002 0.000 0.269 180 V C 1.796 177.906 176.094 0.026 0.000 1.151 180 V CA 1.690 63.999 62.300 0.014 0.000 1.158 180 V CB -0.382 31.442 31.823 0.003 0.000 0.764 180 V HN 0.573 nan 8.190 nan 0.000 0.508 181 R N -1.141 119.382 120.500 0.038 0.000 2.600 181 R HA 0.385 4.723 4.340 -0.002 0.000 0.392 181 R C 1.366 177.722 176.300 0.092 0.000 1.032 181 R CA -0.217 55.934 56.100 0.085 0.000 1.139 181 R CB 0.501 30.857 30.300 0.093 0.000 1.400 181 R HN 0.456 nan 8.270 nan 0.000 0.566 182 L N 1.376 122.633 121.223 0.056 0.000 2.046 182 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 182 L C 1.719 178.625 176.870 0.060 0.000 1.077 182 L CA 1.998 56.864 54.840 0.043 0.000 0.747 182 L CB -0.058 42.022 42.059 0.034 0.000 0.896 182 L HN 0.187 nan 8.230 nan 0.000 0.432 183 E N -1.696 118.554 120.200 0.083 0.000 2.051 183 E HA -0.288 4.060 4.350 -0.002 0.000 0.192 183 E C 2.101 178.790 176.600 0.148 0.000 0.991 183 E CA 1.548 58.007 56.400 0.098 0.000 0.799 183 E CB -0.410 29.346 29.700 0.093 0.000 0.748 183 E HN 0.577 nan 8.360 nan 0.000 0.449 184 Y N 2.007 122.344 120.300 0.062 0.000 2.224 184 Y HA -0.230 4.319 4.550 -0.002 0.000 0.289 184 Y C 2.343 178.333 175.900 0.150 0.000 1.146 184 Y CA 1.709 59.873 58.100 0.107 0.000 1.182 184 Y CB -0.179 38.321 38.460 0.066 0.000 0.983 184 Y HN -0.148 nan 8.280 nan 0.000 0.524 185 R N 0.724 121.163 120.500 -0.101 0.000 2.073 185 R HA -0.179 4.160 4.340 -0.002 0.000 0.234 185 R C 2.253 178.529 176.300 -0.041 0.000 1.134 185 R CA 2.208 58.207 56.100 -0.167 0.000 0.952 185 R CB -0.802 29.447 30.300 -0.086 0.000 0.850 185 R HN 0.496 nan 8.270 nan 0.000 0.433 186 Q N -0.597 119.207 119.800 0.007 0.000 2.170 186 Q HA -0.048 4.290 4.340 -0.002 0.000 0.203 186 Q C 2.178 178.196 176.000 0.030 0.000 0.976 186 Q CA 1.708 57.528 55.803 0.029 0.000 0.858 186 Q CB -0.007 28.754 28.738 0.037 0.000 0.907 186 Q HN 0.273 nan 8.270 nan 0.000 0.433 187 R N -0.573 119.957 120.500 0.051 0.000 2.062 187 R HA -0.126 4.213 4.340 -0.002 0.000 0.229 187 R C 2.039 178.329 176.300 -0.016 0.000 1.128 187 R CA 1.255 57.414 56.100 0.097 0.000 0.960 187 R CB -0.398 30.049 30.300 0.245 0.000 0.855 187 R HN 0.473 nan 8.270 nan 0.000 0.432 188 W N 2.634 123.703 121.300 -0.384 0.000 2.333 188 W HA -0.255 4.403 4.660 -0.003 0.000 0.316 188 W C 0.878 177.169 176.519 -0.381 0.000 1.215 188 W CA 1.601 58.507 57.345 -0.732 0.000 1.278 188 W CB -0.592 28.393 29.460 -0.791 0.000 1.154 188 W HN 0.087 nan 8.180 nan 0.000 0.486 189 D N 0.373 120.779 120.400 0.010 0.000 2.157 189 D HA -0.260 4.379 4.640 -0.002 0.000 0.191 189 D C 2.006 178.246 176.300 -0.101 0.000 1.004 189 D CA 2.429 56.442 54.000 0.021 0.000 0.854 189 D CB -0.602 40.246 40.800 0.080 0.000 0.936 189 D HN 0.462 nan 8.370 nan 0.000 0.446 190 E N 0.286 120.422 120.200 -0.107 0.000 2.046 190 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 190 E C 2.199 178.715 176.600 -0.140 0.000 0.982 190 E CA 0.839 57.183 56.400 -0.094 0.000 0.800 190 E CB -0.106 29.567 29.700 -0.044 0.000 0.756 190 E HN 0.209 nan 8.360 nan 0.000 0.449 191 A N 1.344 124.022 122.820 -0.236 0.000 1.908 191 A HA -0.214 4.104 4.320 -0.002 0.000 0.218 191 A C 1.974 179.427 177.584 -0.219 0.000 1.181 191 A CA 1.260 53.151 52.037 -0.243 0.000 0.627 191 A CB -0.664 18.079 19.000 -0.427 0.000 0.818 191 A HN 0.228 nan 8.150 nan 0.000 0.445 192 F N 0.208 119.781 119.950 -0.629 0.000 2.084 192 F HA -0.059 4.467 4.527 -0.002 0.000 0.296 192 F C 2.373 178.062 175.800 -0.185 0.000 1.111 192 F CA 1.512 59.212 58.000 -0.501 0.000 1.224 192 F CB -0.669 37.845 39.000 -0.810 0.000 0.991 192 F HN 0.236 nan 8.300 nan 0.000 0.471 193 R N 0.688 121.099 120.500 -0.148 0.000 2.094 193 R HA -0.259 4.080 4.340 -0.002 0.000 0.239 193 R C 2.477 178.676 176.300 -0.169 0.000 1.137 193 R CA 2.308 58.294 56.100 -0.190 0.000 0.943 193 R CB -0.513 29.712 30.300 -0.124 0.000 0.850 193 R HN 0.270 nan 8.270 nan 0.000 0.433 194 K N -0.453 119.885 120.400 -0.103 0.000 2.063 194 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 194 K C 2.043 178.616 176.600 -0.046 0.000 1.048 194 K CA 1.783 58.029 56.287 -0.069 0.000 0.928 194 K CB -0.373 32.107 32.500 -0.034 0.000 0.713 194 K HN 0.205 nan 8.250 nan 0.000 0.442 195 F N 2.010 121.846 119.950 -0.190 0.000 2.069 195 F HA -0.187 4.338 4.527 -0.002 0.000 0.298 195 F C 1.782 177.448 175.800 -0.224 0.000 1.113 195 F CA 1.432 59.325 58.000 -0.178 0.000 1.214 195 F CB -0.478 38.427 39.000 -0.159 0.000 0.978 195 F HN -0.023 nan 8.300 nan 0.000 0.474 196 L N 0.434 121.388 121.223 -0.448 0.000 2.013 196 L HA -0.294 4.045 4.340 -0.002 0.000 0.212 196 L C 2.672 179.291 176.870 -0.418 0.000 1.073 196 L CA 2.062 56.556 54.840 -0.578 0.000 0.753 196 L CB -0.874 40.864 42.059 -0.534 0.000 0.890 196 L HN 0.158 nan 8.230 nan 0.000 0.432 197 K N 0.005 120.228 120.400 -0.294 0.000 2.152 197 K HA -0.172 4.146 4.320 -0.002 0.000 0.206 197 K C 1.978 178.453 176.600 -0.209 0.000 1.048 197 K CA 1.353 57.510 56.287 -0.218 0.000 0.933 197 K CB -0.219 32.182 32.500 -0.164 0.000 0.721 197 K HN 0.407 nan 8.250 nan 0.000 0.447 198 G N 1.196 109.854 108.800 -0.237 0.000 2.414 198 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.215 198 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.215 198 G C 1.464 176.217 174.900 -0.246 0.000 1.188 198 G CA 0.503 45.481 45.100 -0.203 0.000 0.783 198 G HN 0.198 nan 8.290 nan 0.000 0.537 199 L N 0.919 121.909 121.223 -0.388 0.000 2.079 199 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 199 L C 3.416 180.145 176.870 -0.234 0.000 1.081 199 L CA 1.014 55.643 54.840 -0.351 0.000 0.752 199 L CB -0.381 41.374 42.059 -0.506 0.000 0.896 199 L HN 0.320 nan 8.230 nan 0.000 0.433 200 A N -0.064 122.618 122.820 -0.230 0.000 1.908 200 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 200 A C 2.365 179.878 177.584 -0.118 0.000 1.181 200 A CA 1.916 53.860 52.037 -0.155 0.000 0.627 200 A CB -0.765 18.140 19.000 -0.159 0.000 0.818 200 A HN 0.504 nan 8.150 nan 0.000 0.445 201 S N -1.089 114.537 115.700 -0.124 0.000 2.723 201 S HA 0.013 4.482 4.470 -0.002 0.000 0.231 201 S C 1.396 175.948 174.600 -0.080 0.000 0.967 201 S CA 0.759 58.903 58.200 -0.094 0.000 0.958 201 S CB -0.342 62.804 63.200 -0.091 0.000 0.778 201 S HN 0.621 nan 8.310 nan 0.000 0.537 202 R N -0.309 120.140 120.500 -0.085 0.000 2.383 202 R HA 0.424 4.762 4.340 -0.002 0.000 0.205 202 R C 0.122 176.392 176.300 -0.049 0.000 0.875 202 R CA 0.181 56.239 56.100 -0.069 0.000 1.039 202 R CB 0.466 30.714 30.300 -0.086 0.000 1.267 202 R HN 0.282 nan 8.270 nan 0.000 0.635 203 K N 0.153 120.526 120.400 -0.045 0.000 2.617 203 K HA 0.365 4.683 4.320 -0.002 0.000 0.293 203 K C -2.984 173.625 176.600 0.015 0.000 1.034 203 K CA -1.854 54.430 56.287 -0.005 0.000 0.884 203 K CB 2.468 34.971 32.500 0.004 0.000 1.541 203 K HN -0.251 nan 8.250 nan 0.000 0.409 204 P HA 0.169 nan 4.420 nan 0.000 0.275 204 P C -1.243 176.138 177.300 0.135 0.000 1.227 204 P CA -0.415 62.734 63.100 0.082 0.000 0.781 204 P CB 0.520 32.276 31.700 0.094 0.000 0.906 205 L N 3.935 125.213 121.223 0.092 0.000 2.331 205 L HA 0.598 4.936 4.340 -0.002 0.000 0.275 205 L C -1.030 175.943 176.870 0.173 0.000 1.022 205 L CA -0.441 54.463 54.840 0.106 0.000 0.812 205 L CB 1.951 44.002 42.059 -0.014 0.000 1.257 205 L HN 0.071 nan 8.230 nan 0.000 0.435 206 V N 4.739 124.802 119.914 0.247 0.000 2.612 206 V HA 0.421 4.540 4.120 -0.002 0.000 0.301 206 V C -1.171 175.085 176.094 0.270 0.000 1.059 206 V CA -0.559 61.917 62.300 0.293 0.000 0.886 206 V CB 1.806 33.888 31.823 0.432 0.000 1.007 206 V HN 0.561 nan 8.190 nan 0.000 0.426 207 L N 7.126 128.503 121.223 0.256 0.000 2.318 207 L HA 0.690 5.029 4.340 -0.002 0.000 0.277 207 L C 0.007 177.021 176.870 0.239 0.000 1.008 207 L CA -0.160 54.818 54.840 0.228 0.000 0.846 207 L CB 0.740 42.893 42.059 0.158 0.000 1.220 207 L HN 0.898 nan 8.230 nan 0.000 0.423 208 c N 2.320 121.032 118.600 0.187 0.000 2.350 208 c HA 1.058 5.626 4.570 -0.002 0.000 0.348 208 c C 0.565 174.639 174.090 -0.028 0.000 1.260 208 c CA 0.034 56.303 56.329 -0.099 0.000 1.966 208 c CB -0.029 42.485 42.510 0.008 0.000 2.380 208 c HN 1.251 nan 8.230 nan 0.000 0.535 209 G N 1.818 110.552 108.800 -0.109 0.000 2.352 209 G HA2 0.325 4.284 3.960 -0.002 0.000 0.302 209 G HA3 0.325 4.284 3.960 -0.002 0.000 0.302 209 G C -2.081 172.852 174.900 0.055 0.000 1.370 209 G CA -0.557 44.550 45.100 0.012 0.000 0.918 209 G HN 0.861 nan 8.290 nan 0.000 0.610 210 D N 0.450 120.883 120.400 0.056 0.000 2.339 210 D HA 0.355 4.993 4.640 -0.002 0.000 0.241 210 D C 1.124 177.499 176.300 0.125 0.000 1.183 210 D CA -0.276 53.763 54.000 0.064 0.000 0.859 210 D CB 0.810 41.623 40.800 0.022 0.000 1.067 210 D HN 0.308 nan 8.370 nan 0.000 0.484 211 L N 3.371 124.699 121.223 0.176 0.000 2.872 211 L HA 0.187 4.526 4.340 -0.002 0.000 0.245 211 L C 0.634 177.524 176.870 0.033 0.000 1.211 211 L CA -0.547 54.372 54.840 0.132 0.000 1.013 211 L CB -0.479 41.690 42.059 0.183 0.000 1.326 211 L HN 0.318 nan 8.230 nan 0.000 0.525 212 N N 1.976 120.669 118.700 -0.012 0.000 2.726 212 N HA -0.197 4.541 4.740 -0.002 0.000 0.287 212 N C -0.738 174.758 175.510 -0.025 0.000 1.052 212 N CA 0.808 53.810 53.050 -0.080 0.000 0.805 212 N CB -0.295 38.068 38.487 -0.207 0.000 0.944 212 N HN 0.242 nan 8.380 nan 0.000 0.574 213 V N -0.304 119.644 119.914 0.056 0.000 2.901 213 V HA 0.507 4.625 4.120 -0.002 0.000 0.257 213 V C -1.505 174.701 176.094 0.186 0.000 1.709 213 V CA -0.464 61.895 62.300 0.098 0.000 0.926 213 V CB 1.695 33.490 31.823 -0.047 0.000 1.291 213 V HN 0.431 nan 8.190 nan 0.000 0.460 214 A N 4.395 127.427 122.820 0.354 0.000 2.341 214 A HA 0.509 4.828 4.320 -0.002 0.000 0.326 214 A C 0.657 178.497 177.584 0.426 0.000 1.402 214 A CA 0.313 52.554 52.037 0.340 0.000 0.957 214 A CB -0.085 19.021 19.000 0.177 0.000 1.151 214 A HN 1.279 nan 8.150 nan 0.000 0.533 215 H N 1.709 120.877 119.070 0.163 0.000 2.252 215 H HA -0.113 4.441 4.556 -0.002 0.000 0.292 215 H C 0.290 175.797 175.328 0.298 0.000 1.082 215 H CA 1.753 57.922 56.048 0.202 0.000 1.229 215 H CB 0.327 30.261 29.762 0.287 0.000 1.353 215 H HN 0.623 nan 8.280 nan 0.000 0.488 216 E N -0.191 120.175 120.200 0.277 0.000 2.264 216 E HA 0.068 4.416 4.350 -0.002 0.000 0.260 216 E C 0.911 177.685 176.600 0.291 0.000 0.961 216 E CA -0.392 56.111 56.400 0.173 0.000 0.834 216 E CB 1.241 30.931 29.700 -0.016 0.000 1.230 216 E HN 0.424 nan 8.360 nan 0.000 0.412 217 E N 0.402 120.771 120.200 0.281 0.000 2.267 217 E HA -0.160 4.189 4.350 -0.002 0.000 0.197 217 E C 1.620 178.226 176.600 0.010 0.000 0.998 217 E CA 0.544 57.062 56.400 0.198 0.000 0.830 217 E CB 0.021 29.830 29.700 0.182 0.000 0.751 217 E HN 0.392 nan 8.360 nan 0.000 0.491 218 I N 0.941 121.534 120.570 0.038 0.000 3.111 218 I HA -0.144 4.025 4.170 -0.002 0.000 0.272 218 I C 0.859 177.008 176.117 0.053 0.000 1.268 218 I CA 0.835 62.144 61.300 0.014 0.000 1.467 218 I CB 0.205 38.207 38.000 0.003 0.000 1.087 218 I HN -0.057 nan 8.210 nan 0.000 0.467 219 D N 1.647 122.081 120.400 0.055 0.000 2.340 219 D HA 0.124 4.763 4.640 -0.002 0.000 0.220 219 D C 0.419 176.711 176.300 -0.014 0.000 1.039 219 D CA 0.417 54.468 54.000 0.087 0.000 0.866 219 D CB 0.441 41.311 40.800 0.117 0.000 0.913 219 D HN 0.363 nan 8.370 nan 0.000 0.523 220 L N -2.202 118.874 121.223 -0.246 0.000 2.472 220 L HA 0.517 4.855 4.340 -0.002 0.000 0.260 220 L C 0.577 177.098 176.870 -0.582 0.000 0.963 220 L CA -0.933 53.441 54.840 -0.777 0.000 0.829 220 L CB 2.597 43.838 42.059 -1.365 0.000 1.348 220 L HN -0.432 nan 8.230 nan 0.000 0.408 221 R N 1.797 121.863 120.500 -0.723 0.000 2.241 221 R HA 0.063 4.401 4.340 -0.002 0.000 0.224 221 R C 0.163 176.317 176.300 -0.243 0.000 1.101 221 R CA 1.246 57.189 56.100 -0.260 0.000 0.995 221 R CB -0.155 30.008 30.300 -0.228 0.000 0.870 221 R HN 0.805 nan 8.270 nan 0.000 0.463 222 N N -0.621 117.824 118.700 -0.425 0.000 2.750 222 N HA 0.202 4.941 4.740 -0.002 0.000 0.253 222 N C -2.488 172.796 175.510 -0.377 0.000 1.408 222 N CA -1.829 51.045 53.050 -0.292 0.000 0.780 222 N CB 1.480 39.842 38.487 -0.208 0.000 1.191 222 N HN -0.074 nan 8.380 nan 0.000 0.511 223 P HA -0.081 nan 4.420 nan 0.000 0.214 223 P C 1.384 178.715 177.300 0.052 0.000 1.162 223 P CA 0.758 63.707 63.100 -0.251 0.000 0.874 223 P CB 0.458 32.123 31.700 -0.058 0.000 0.784 224 K N 0.110 120.530 120.400 0.034 0.000 2.366 224 K HA -0.105 4.214 4.320 -0.002 0.000 0.202 224 K C 0.861 177.498 176.600 0.062 0.000 1.045 224 K CA 1.487 57.810 56.287 0.059 0.000 0.934 224 K CB -0.942 31.577 32.500 0.032 0.000 0.746 224 K HN 0.227 nan 8.250 nan 0.000 0.470 225 G N 0.328 109.151 108.800 0.039 0.000 4.566 225 G HA2 0.185 4.144 3.960 -0.002 0.000 0.276 225 G HA3 0.185 4.144 3.960 -0.002 0.000 0.276 225 G C -0.246 174.703 174.900 0.081 0.000 1.248 225 G CA -0.458 44.677 45.100 0.058 0.000 0.858 225 G HN 0.118 nan 8.290 nan 0.000 0.549 226 N N -0.139 118.652 118.700 0.151 0.000 1.903 226 N HA -0.015 4.724 4.740 -0.002 0.000 0.220 226 N C 1.343 177.076 175.510 0.372 0.000 1.427 226 N CA -0.151 53.044 53.050 0.241 0.000 0.697 226 N CB 0.506 39.054 38.487 0.102 0.000 1.097 226 N HN 0.323 nan 8.380 nan 0.000 0.564 227 K N 0.777 121.366 120.400 0.315 0.000 2.442 227 K HA 0.065 4.383 4.320 -0.002 0.000 0.198 227 K C 1.226 177.908 176.600 0.135 0.000 1.042 227 K CA 0.789 57.206 56.287 0.217 0.000 0.958 227 K CB 0.327 32.896 32.500 0.115 0.000 0.766 227 K HN 0.031 nan 8.250 nan 0.000 0.474 228 K N 0.349 120.838 120.400 0.147 0.000 2.374 228 K HA 0.100 4.418 4.320 -0.002 0.000 0.202 228 K C -0.493 176.178 176.600 0.119 0.000 1.040 228 K CA -0.101 56.250 56.287 0.106 0.000 1.085 228 K CB 0.494 33.043 32.500 0.082 0.000 0.873 228 K HN 0.055 nan 8.250 nan 0.000 0.539 229 N N 0.568 119.375 118.700 0.180 0.000 2.405 229 N HA 0.251 4.990 4.740 -0.002 0.000 0.299 229 N C -1.054 174.560 175.510 0.173 0.000 1.075 229 N CA -0.380 52.771 53.050 0.169 0.000 0.884 229 N CB 1.550 40.167 38.487 0.218 0.000 1.194 229 N HN 0.028 nan 8.380 nan 0.000 0.491 230 A N 0.945 123.802 122.820 0.062 0.000 2.573 230 A HA 0.386 4.705 4.320 -0.002 0.000 0.250 230 A C 1.431 179.013 177.584 -0.004 0.000 1.049 230 A CA 1.111 53.154 52.037 0.010 0.000 0.767 230 A CB -1.030 17.929 19.000 -0.069 0.000 0.965 230 A HN 1.000 nan 8.150 nan 0.000 0.514 231 G N 0.645 109.510 108.800 0.109 0.000 2.316 231 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.203 231 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.203 231 G C 0.199 175.458 174.900 0.598 0.000 0.999 231 G CA 0.453 45.697 45.100 0.239 0.000 0.649 231 G HN 1.383 nan 8.290 nan 0.000 0.489 232 F N 3.061 123.205 119.950 0.323 0.000 2.811 232 F HA 0.417 4.943 4.527 -0.002 0.000 0.342 232 F C 1.011 176.888 175.800 0.129 0.000 1.203 232 F CA 0.338 58.466 58.000 0.214 0.000 1.173 232 F CB 0.343 39.434 39.000 0.152 0.000 1.094 232 F HN 0.267 nan 8.300 nan 0.000 0.510 233 T N -1.741 112.863 114.554 0.083 0.000 2.904 233 T HA 0.311 4.659 4.350 -0.002 0.000 0.290 233 T C -1.716 172.940 174.700 -0.074 0.000 1.018 233 T CA -1.644 60.454 62.100 -0.004 0.000 1.075 233 T CB 1.666 70.557 68.868 0.037 0.000 0.986 233 T HN -0.140 nan 8.240 nan 0.000 0.523 234 P HA -0.157 nan 4.420 nan 0.000 0.214 234 P C 1.641 178.927 177.300 -0.023 0.000 1.163 234 P CA 1.221 64.279 63.100 -0.071 0.000 0.889 234 P CB -0.026 31.647 31.700 -0.046 0.000 0.790 235 Q N -0.245 119.553 119.800 -0.003 0.000 2.133 235 Q HA -0.224 4.115 4.340 -0.002 0.000 0.208 235 Q C 2.027 178.045 176.000 0.029 0.000 0.991 235 Q CA 1.872 57.684 55.803 0.015 0.000 0.867 235 Q CB -0.819 27.930 28.738 0.019 0.000 0.911 235 Q HN 0.478 nan 8.270 nan 0.000 0.417 236 E N -0.355 119.865 120.200 0.034 0.000 2.042 236 E HA -0.009 4.339 4.350 -0.002 0.000 0.189 236 E C 2.104 178.755 176.600 0.085 0.000 0.974 236 E CA 0.322 56.757 56.400 0.059 0.000 0.806 236 E CB -0.043 29.695 29.700 0.063 0.000 0.769 236 E HN 0.202 nan 8.360 nan 0.000 0.451 237 R N 0.879 121.419 120.500 0.066 0.000 2.096 237 R HA -0.137 4.202 4.340 -0.002 0.000 0.240 237 R C 1.867 178.258 176.300 0.153 0.000 1.139 237 R CA 1.248 57.418 56.100 0.116 0.000 0.952 237 R CB -0.150 30.149 30.300 -0.000 0.000 0.854 237 R HN 0.160 nan 8.270 nan 0.000 0.436 238 Q N -0.397 119.454 119.800 0.085 0.000 2.329 238 Q HA 0.071 4.410 4.340 -0.002 0.000 0.208 238 Q C 1.367 177.398 176.000 0.051 0.000 0.934 238 Q CA 0.709 56.558 55.803 0.076 0.000 0.951 238 Q CB 0.900 29.663 28.738 0.042 0.000 1.017 238 Q HN 0.488 nan 8.270 nan 0.000 0.490 239 G N -0.891 107.949 108.800 0.067 0.000 2.748 239 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.204 239 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.204 239 G C 1.004 175.929 174.900 0.042 0.000 1.095 239 G CA -0.217 44.912 45.100 0.048 0.000 0.775 239 G HN 0.276 nan 8.290 nan 0.000 0.531 240 F N 2.532 122.415 119.950 -0.111 0.000 2.149 240 F HA 0.168 4.694 4.527 -0.003 0.000 0.294 240 F C 2.474 178.098 175.800 -0.294 0.000 1.095 240 F CA 1.624 59.488 58.000 -0.226 0.000 1.276 240 F CB -0.413 38.386 39.000 -0.336 0.000 1.023 240 F HN 0.084 nan 8.300 nan 0.000 0.480 241 G N -0.127 108.525 108.800 -0.246 0.000 2.476 241 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 241 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 241 G C 1.522 176.326 174.900 -0.160 0.000 1.164 241 G CA 0.973 45.960 45.100 -0.188 0.000 0.768 241 G HN 0.464 nan 8.290 nan 0.000 0.560 242 E N -0.407 119.733 120.200 -0.099 0.000 2.333 242 E HA -0.074 4.275 4.350 -0.002 0.000 0.198 242 E C 2.289 178.804 176.600 -0.141 0.000 1.007 242 E CA 0.418 56.765 56.400 -0.089 0.000 0.845 242 E CB -0.057 29.613 29.700 -0.051 0.000 0.766 242 E HN 0.421 nan 8.360 nan 0.000 0.507 243 L N 0.136 121.227 121.223 -0.220 0.000 2.127 243 L HA -0.056 4.283 4.340 -0.002 0.000 0.203 243 L C 1.844 178.544 176.870 -0.284 0.000 1.080 243 L CA 1.325 56.013 54.840 -0.254 0.000 0.768 243 L CB -0.081 41.798 42.059 -0.300 0.000 0.924 243 L HN 0.062 nan 8.230 nan 0.000 0.444 244 L N -0.678 120.323 121.223 -0.370 0.000 2.141 244 L HA -0.166 4.172 4.340 -0.002 0.000 0.209 244 L C 2.571 179.362 176.870 -0.132 0.000 1.094 244 L CA 1.355 56.031 54.840 -0.273 0.000 0.763 244 L CB -0.496 41.380 42.059 -0.305 0.000 0.908 244 L HN 0.440 nan 8.230 nan 0.000 0.437 245 Q N -0.657 119.066 119.800 -0.127 0.000 2.331 245 Q HA -0.029 4.310 4.340 -0.002 0.000 0.203 245 Q C 2.105 178.038 176.000 -0.112 0.000 0.944 245 Q CA 1.021 56.772 55.803 -0.086 0.000 0.892 245 Q CB 0.206 28.909 28.738 -0.058 0.000 0.983 245 Q HN 0.512 nan 8.270 nan 0.000 0.482 246 A N -0.656 122.086 122.820 -0.130 0.000 1.973 246 A HA 0.101 4.419 4.320 -0.002 0.000 0.210 246 A C 1.126 178.620 177.584 -0.150 0.000 1.200 246 A CA 0.284 52.243 52.037 -0.129 0.000 0.707 246 A CB 0.588 19.518 19.000 -0.117 0.000 0.862 246 A HN 0.163 nan 8.150 nan 0.000 0.461 247 V N 0.111 119.925 119.914 -0.168 0.000 3.023 247 V HA 0.210 4.328 4.120 -0.002 0.000 0.384 247 V C -2.388 173.606 176.094 -0.167 0.000 1.289 247 V CA -1.356 60.840 62.300 -0.175 0.000 1.383 247 V CB -0.743 30.960 31.823 -0.199 0.000 1.388 247 V HN 0.254 nan 8.190 nan 0.000 0.551 248 P HA -0.213 nan 4.420 nan 0.000 0.015 248 P C -0.554 176.709 177.300 -0.062 0.000 0.515 248 P CA 1.262 64.159 63.100 -0.337 0.000 1.034 248 P CB -0.511 30.959 31.700 -0.383 0.000 1.903 249 L N 0.021 121.263 121.223 0.032 0.000 2.362 249 L HA 0.784 5.122 4.340 -0.002 0.000 0.271 249 L C 0.428 177.346 176.870 0.080 0.000 1.002 249 L CA -0.990 53.885 54.840 0.059 0.000 0.818 249 L CB 2.253 44.268 42.059 -0.073 0.000 1.298 249 L HN 0.043 nan 8.230 nan 0.000 0.420 250 A N 0.763 123.587 122.820 0.006 0.000 2.342 250 A HA 0.394 4.713 4.320 -0.002 0.000 0.323 250 A C -0.773 176.853 177.584 0.071 0.000 1.125 250 A CA -0.503 51.487 52.037 -0.079 0.000 0.785 250 A CB 1.172 19.960 19.000 -0.354 0.000 1.221 250 A HN 0.678 nan 8.150 nan 0.000 0.463 251 D N 2.569 123.072 120.400 0.172 0.000 2.498 251 D HA 0.097 4.736 4.640 -0.002 0.000 0.229 251 D C 1.647 178.177 176.300 0.382 0.000 1.188 251 D CA 0.794 55.027 54.000 0.388 0.000 1.028 251 D CB 0.038 41.153 40.800 0.524 0.000 1.087 251 D HN 0.536 nan 8.370 nan 0.000 0.510 252 S N 2.955 118.862 115.700 0.345 0.000 2.408 252 S HA -0.340 4.129 4.470 -0.002 0.000 0.241 252 S C 1.898 176.724 174.600 0.376 0.000 1.080 252 S CA 0.991 59.385 58.200 0.323 0.000 1.109 252 S CB -0.872 62.512 63.200 0.306 0.000 0.966 252 S HN 0.515 nan 8.310 nan 0.000 0.449 253 F N 2.891 123.037 119.950 0.327 0.000 2.051 253 F HA 0.059 4.585 4.527 -0.002 0.000 0.296 253 F C 2.749 178.747 175.800 0.330 0.000 1.122 253 F CA 1.839 60.048 58.000 0.349 0.000 1.201 253 F CB -0.542 38.635 39.000 0.295 0.000 0.978 253 F HN 0.127 nan 8.300 nan 0.000 0.472 254 R N -0.405 120.336 120.500 0.401 0.000 2.193 254 R HA -0.186 4.152 4.340 -0.002 0.000 0.229 254 R C 2.168 178.546 176.300 0.131 0.000 1.110 254 R CA 1.688 57.928 56.100 0.234 0.000 0.988 254 R CB -1.141 29.372 30.300 0.354 0.000 0.871 254 R HN 0.550 nan 8.270 nan 0.000 0.458 255 H N -0.160 118.938 119.070 0.047 0.000 2.293 255 H HA -0.028 4.527 4.556 -0.002 0.000 0.300 255 H C 1.595 176.834 175.328 -0.149 0.000 1.082 255 H CA 2.301 58.329 56.048 -0.034 0.000 1.308 255 H CB -0.199 29.546 29.762 -0.028 0.000 1.375 255 H HN 0.205 nan 8.280 nan 0.000 0.495 256 L N -1.056 119.953 121.223 -0.355 0.000 2.109 256 L HA -0.093 4.245 4.340 -0.002 0.000 0.207 256 L C 0.554 176.939 176.870 -0.808 0.000 1.086 256 L CA 0.774 55.187 54.840 -0.713 0.000 0.760 256 L CB -0.127 41.394 42.059 -0.897 0.000 0.910 256 L HN 0.275 nan 8.230 nan 0.000 0.437 257 Y N -0.367 119.721 120.300 -0.352 0.000 2.635 257 Y HA 0.248 4.797 4.550 -0.002 0.000 0.373 257 Y C -1.395 174.368 175.900 -0.228 0.000 1.000 257 Y CA -2.636 55.252 58.100 -0.353 0.000 1.219 257 Y CB -0.443 37.637 38.460 -0.634 0.000 1.294 257 Y HN -0.018 nan 8.280 nan 0.000 0.612 258 P HA -0.221 nan 4.420 nan 0.000 0.219 258 P C 0.215 177.522 177.300 0.011 0.000 1.144 258 P CA 1.713 64.809 63.100 -0.006 0.000 0.806 258 P CB 0.542 32.226 31.700 -0.026 0.000 0.771 259 N N -1.860 116.845 118.700 0.009 0.000 2.159 259 N HA 0.047 4.786 4.740 -0.002 0.000 0.217 259 N C -0.104 175.399 175.510 -0.012 0.000 1.223 259 N CA 0.199 53.248 53.050 -0.001 0.000 0.896 259 N CB 0.444 38.927 38.487 -0.007 0.000 1.064 259 N HN 0.068 nan 8.380 nan 0.000 0.518 260 T N 4.098 118.660 114.554 0.014 0.000 2.799 260 T HA 0.211 4.560 4.350 -0.002 0.000 0.296 260 T C -2.114 172.550 174.700 -0.061 0.000 0.947 260 T CA -0.555 61.552 62.100 0.011 0.000 1.141 260 T CB 1.680 70.590 68.868 0.071 0.000 0.891 260 T HN 0.161 nan 8.240 nan 0.000 0.533 261 P HA 0.335 nan 4.420 nan 0.000 0.292 261 P C -0.357 176.657 177.300 -0.478 0.000 1.304 261 P CA -0.960 61.884 63.100 -0.428 0.000 0.848 261 P CB 1.095 32.358 31.700 -0.728 0.000 1.260 262 Y N -3.582 116.503 120.300 -0.357 0.000 4.851 262 Y HA -0.272 4.277 4.550 -0.002 0.000 0.235 262 Y C 0.693 175.846 175.900 -1.245 0.000 0.998 262 Y CA -0.026 57.649 58.100 -0.707 0.000 1.980 262 Y CB -2.319 36.040 38.460 -0.169 0.000 1.561 262 Y HN 0.439 nan 8.280 nan 0.000 0.585 263 A N 0.568 122.739 122.820 -1.081 0.000 2.310 263 A HA 0.619 4.938 4.320 -0.002 0.000 0.300 263 A C -0.651 176.385 177.584 -0.913 0.000 1.269 263 A CA -0.098 51.177 52.037 -1.269 0.000 0.909 263 A CB -0.048 18.258 19.000 -1.156 0.000 1.144 263 A HN 0.257 nan 8.150 nan 0.000 0.540 264 Y N 0.189 120.308 120.300 -0.303 0.000 2.633 264 Y HA 0.596 5.145 4.550 -0.002 0.000 0.339 264 Y C 1.306 176.893 175.900 -0.522 0.000 1.045 264 Y CA -0.584 57.275 58.100 -0.402 0.000 1.098 264 Y CB 1.838 40.023 38.460 -0.458 0.000 1.296 264 Y HN 0.603 nan 8.280 nan 0.000 0.494 265 T N -3.079 111.165 114.554 -0.518 0.000 3.058 265 T HA 0.324 4.673 4.350 -0.002 0.000 0.278 265 T C -0.664 173.635 174.700 -0.669 0.000 0.974 265 T CA -0.005 61.818 62.100 -0.461 0.000 0.893 265 T CB -0.145 68.618 68.868 -0.175 0.000 1.138 265 T HN 0.329 nan 8.240 nan 0.000 0.529 266 F N 1.309 120.499 119.950 -1.267 0.000 2.574 266 F HA 0.658 5.184 4.527 -0.002 0.000 0.313 266 F C -2.377 172.744 175.800 -1.132 0.000 1.130 266 F CA -1.632 55.678 58.000 -1.150 0.000 0.936 266 F CB 1.540 39.984 39.000 -0.925 0.000 1.219 266 F HN 0.081 nan 8.300 nan 0.000 0.445 267 W N 4.950 125.391 121.300 -1.431 0.000 2.957 267 W HA 0.273 4.931 4.660 -0.002 0.000 0.336 267 W C -0.495 175.233 176.519 -1.318 0.000 1.087 267 W CA -0.965 55.736 57.345 -1.074 0.000 1.235 267 W CB 1.904 31.067 29.460 -0.494 0.000 1.399 267 W HN 0.557 nan 8.180 nan 0.000 0.480 268 T N 1.844 115.945 114.554 -0.754 0.000 2.870 268 T HA 0.028 4.377 4.350 -0.002 0.000 0.300 268 T C 0.865 175.498 174.700 -0.112 0.000 0.989 268 T CA 0.478 62.372 62.100 -0.343 0.000 1.139 268 T CB 0.451 69.300 68.868 -0.032 0.000 0.920 268 T HN 0.266 nan 8.240 nan 0.000 0.537 269 Y N 3.089 123.375 120.300 -0.023 0.000 2.465 269 Y HA 0.039 4.587 4.550 -0.003 0.000 0.289 269 Y C 1.720 177.625 175.900 0.009 0.000 1.150 269 Y CA 0.503 58.606 58.100 0.004 0.000 1.293 269 Y CB -0.286 38.193 38.460 0.031 0.000 0.977 269 Y HN 0.536 nan 8.280 nan 0.000 0.556 270 M N 0.945 120.644 119.600 0.165 0.000 2.246 270 M HA -0.028 4.451 4.480 -0.002 0.000 0.350 270 M C 0.365 176.710 176.300 0.076 0.000 1.406 270 M CA 0.624 55.987 55.300 0.105 0.000 1.089 270 M CB 0.065 32.719 32.600 0.089 0.000 1.782 270 M HN 0.495 nan 8.290 nan 0.000 0.457 271 M N 3.601 123.237 119.600 0.061 0.000 2.576 271 M HA -0.325 4.153 4.480 -0.002 0.000 0.200 271 M C -0.083 176.239 176.300 0.036 0.000 0.487 271 M CA 1.070 56.396 55.300 0.042 0.000 0.553 271 M CB -2.464 30.158 32.600 0.037 0.000 2.042 271 M HN 0.899 nan 8.290 nan 0.000 0.758 272 N N -2.171 116.557 118.700 0.048 0.000 2.716 272 N HA -0.232 4.507 4.740 -0.002 0.000 0.250 272 N C 0.895 176.411 175.510 0.009 0.000 1.033 272 N CA 0.230 53.298 53.050 0.030 0.000 0.727 272 N CB -0.708 37.784 38.487 0.009 0.000 0.950 272 N HN 0.749 nan 8.380 nan 0.000 0.541 273 A N 0.637 123.473 122.820 0.026 0.000 1.917 273 A HA -0.256 4.063 4.320 -0.002 0.000 0.219 273 A C 2.138 179.742 177.584 0.033 0.000 1.182 273 A CA 1.962 54.022 52.037 0.039 0.000 0.633 273 A CB -0.476 18.550 19.000 0.043 0.000 0.819 273 A HN 0.544 nan 8.150 nan 0.000 0.448 274 R N -0.003 120.469 120.500 -0.046 0.000 2.091 274 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 274 R C 2.344 178.443 176.300 -0.336 0.000 1.136 274 R CA 1.902 57.776 56.100 -0.377 0.000 0.959 274 R CB -0.337 29.689 30.300 -0.457 0.000 0.856 274 R HN 0.538 nan 8.270 nan 0.000 0.437 275 S N 0.740 116.335 115.700 -0.175 0.000 2.387 275 S HA -0.162 4.306 4.470 -0.002 0.000 0.230 275 S C 1.386 175.928 174.600 -0.098 0.000 1.035 275 S CA 1.809 59.932 58.200 -0.129 0.000 1.014 275 S CB -0.125 63.033 63.200 -0.071 0.000 0.836 275 S HN 0.464 nan 8.310 nan 0.000 0.466 276 K N 1.008 121.372 120.400 -0.059 0.000 2.404 276 K HA 0.215 4.534 4.320 -0.002 0.000 0.194 276 K C 0.095 176.695 176.600 -0.001 0.000 1.023 276 K CA 0.056 56.324 56.287 -0.031 0.000 1.094 276 K CB -0.121 32.372 32.500 -0.012 0.000 0.841 276 K HN 0.219 nan 8.250 nan 0.000 0.523 277 N N 1.200 119.912 118.700 0.019 0.000 2.681 277 N HA -0.150 4.589 4.740 -0.002 0.000 0.259 277 N C -1.504 174.185 175.510 0.299 0.000 1.066 277 N CA 0.253 53.425 53.050 0.203 0.000 0.717 277 N CB -0.981 37.600 38.487 0.156 0.000 0.885 277 N HN -0.007 nan 8.380 nan 0.000 0.547 278 V N 0.972 121.043 119.914 0.262 0.000 2.235 278 V HA 0.749 4.867 4.120 -0.002 0.000 0.266 278 V C 1.253 177.336 176.094 -0.019 0.000 1.055 278 V CA 0.046 62.384 62.300 0.063 0.000 0.844 278 V CB 0.909 32.755 31.823 0.037 0.000 1.097 278 V HN 0.519 nan 8.190 nan 0.000 0.453 279 G N 1.685 110.226 108.800 -0.431 0.000 3.108 279 G HA2 0.741 4.700 3.960 -0.002 0.000 0.268 279 G HA3 0.741 4.700 3.960 -0.002 0.000 0.268 279 G C -2.166 172.120 174.900 -1.023 0.000 1.361 279 G CA -0.678 43.949 45.100 -0.790 0.000 1.047 279 G HN 0.379 nan 8.290 nan 0.000 0.540 280 W N -0.706 120.110 121.300 -0.807 0.000 2.957 280 W HA 0.593 5.252 4.660 -0.002 0.000 0.336 280 W C 0.022 176.355 176.519 -0.310 0.000 1.087 280 W CA -0.946 56.131 57.345 -0.447 0.000 1.235 280 W CB 1.835 31.207 29.460 -0.147 0.000 1.399 280 W HN 0.416 nan 8.180 nan 0.000 0.480 281 R N 3.471 123.978 120.500 0.010 0.000 2.296 281 R HA 0.378 4.717 4.340 -0.002 0.000 0.327 281 R C 0.058 176.253 176.300 -0.175 0.000 1.137 281 R CA 0.009 56.023 56.100 -0.144 0.000 1.020 281 R CB -0.005 30.168 30.300 -0.212 0.000 1.110 281 R HN 0.774 nan 8.270 nan 0.000 0.499 282 L N 1.737 122.906 121.223 -0.090 0.000 2.638 282 L HA 0.306 4.645 4.340 -0.002 0.000 0.232 282 L C -0.358 176.530 176.870 0.031 0.000 1.099 282 L CA -0.103 54.767 54.840 0.050 0.000 0.883 282 L CB 0.355 42.459 42.059 0.075 0.000 1.136 282 L HN 0.456 nan 8.230 nan 0.000 0.492 283 D N -0.378 119.922 120.400 -0.167 0.000 2.198 283 D HA 0.473 5.112 4.640 -0.002 0.000 0.245 283 D C -0.868 175.254 176.300 -0.296 0.000 1.079 283 D CA 0.158 54.091 54.000 -0.112 0.000 0.854 283 D CB 1.047 41.798 40.800 -0.081 0.000 1.148 283 D HN -0.131 nan 8.370 nan 0.000 0.456 284 Y N 0.530 120.802 120.300 -0.047 0.000 2.698 284 Y HA 0.637 5.186 4.550 -0.002 0.000 0.332 284 Y C -0.730 175.121 175.900 -0.081 0.000 1.119 284 Y CA -1.225 56.906 58.100 0.052 0.000 1.109 284 Y CB 1.253 39.845 38.460 0.221 0.000 1.308 284 Y HN 0.222 nan 8.280 nan 0.000 0.499 285 F N 1.815 122.008 119.950 0.405 0.000 3.094 285 F HA 0.431 4.957 4.527 -0.002 0.000 0.385 285 F C -1.209 174.757 175.800 0.277 0.000 1.231 285 F CA -0.775 57.398 58.000 0.288 0.000 1.207 285 F CB 0.612 39.752 39.000 0.235 0.000 1.703 285 F HN 0.113 nan 8.300 nan 0.000 0.610 286 L N 4.597 126.059 121.223 0.398 0.000 2.357 286 L HA 0.740 5.079 4.340 -0.002 0.000 0.273 286 L C -0.784 176.204 176.870 0.195 0.000 1.080 286 L CA -1.094 53.898 54.840 0.253 0.000 0.803 286 L CB 1.204 43.345 42.059 0.137 0.000 1.174 286 L HN 0.313 nan 8.230 nan 0.000 0.443 287 L N -0.812 120.485 121.223 0.124 0.000 2.540 287 L HA 0.550 4.888 4.340 -0.002 0.000 0.256 287 L C -0.224 176.687 176.870 0.068 0.000 1.001 287 L CA -0.849 54.049 54.840 0.096 0.000 0.843 287 L CB 1.172 43.288 42.059 0.095 0.000 1.436 287 L HN 0.306 nan 8.230 nan 0.000 0.410 288 S N 0.066 115.809 115.700 0.071 0.000 2.558 288 S HA 0.054 4.523 4.470 -0.002 0.000 0.291 288 S C 0.893 175.568 174.600 0.124 0.000 1.306 288 S CA 0.065 58.319 58.200 0.090 0.000 1.056 288 S CB -0.058 63.172 63.200 0.049 0.000 0.836 288 S HN 0.780 nan 8.310 nan 0.000 0.504 289 H N 1.724 120.754 119.070 -0.066 0.000 2.489 289 H HA -0.056 4.498 4.556 -0.002 0.000 0.295 289 H C 2.091 177.388 175.328 -0.052 0.000 1.082 289 H CA 1.560 57.562 56.048 -0.076 0.000 1.295 289 H CB -0.301 29.418 29.762 -0.072 0.000 1.380 289 H HN 0.594 nan 8.280 nan 0.000 0.548 290 S N -0.708 115.043 115.700 0.086 0.000 2.701 290 S HA 0.086 4.554 4.470 -0.002 0.000 0.220 290 S C 1.422 176.029 174.600 0.013 0.000 0.954 290 S CA 0.165 58.387 58.200 0.037 0.000 0.936 290 S CB -0.077 63.138 63.200 0.025 0.000 0.777 290 S HN 0.334 nan 8.310 nan 0.000 0.518 291 L N -0.100 121.124 121.223 0.003 0.000 2.920 291 L HA 0.389 4.728 4.340 -0.002 0.000 0.257 291 L C 1.621 178.471 176.870 -0.033 0.000 1.150 291 L CA 0.085 54.910 54.840 -0.025 0.000 0.959 291 L CB 0.064 42.105 42.059 -0.030 0.000 1.321 291 L HN 0.282 nan 8.230 nan 0.000 0.555 292 L N 0.653 121.856 121.223 -0.034 0.000 2.042 292 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 292 L C -0.366 176.503 176.870 -0.001 0.000 1.076 292 L CA 1.462 56.288 54.840 -0.022 0.000 0.749 292 L CB -1.628 40.399 42.059 -0.054 0.000 0.893 292 L HN 0.206 nan 8.230 nan 0.000 0.432 293 P HA -0.177 nan 4.420 nan 0.000 0.218 293 P C 1.046 178.333 177.300 -0.021 0.000 1.146 293 P CA 1.619 64.712 63.100 -0.011 0.000 0.813 293 P CB 0.059 31.753 31.700 -0.010 0.000 0.778 294 A N -1.721 121.080 122.820 -0.031 0.000 2.308 294 A HA 0.118 4.436 4.320 -0.002 0.000 0.217 294 A C 0.738 178.297 177.584 -0.042 0.000 1.216 294 A CA -0.175 51.835 52.037 -0.046 0.000 0.864 294 A CB -0.774 18.182 19.000 -0.073 0.000 0.902 294 A HN 0.117 nan 8.150 nan 0.000 0.499 295 L N 0.486 121.694 121.223 -0.025 0.000 2.500 295 L HA 0.166 4.504 4.340 -0.002 0.000 0.272 295 L C 0.781 177.646 176.870 -0.010 0.000 1.149 295 L CA 0.031 54.865 54.840 -0.010 0.000 0.897 295 L CB 0.233 42.308 42.059 0.027 0.000 1.178 295 L HN 0.368 nan 8.230 nan 0.000 0.473 296 C N 2.866 122.170 119.300 0.006 0.000 2.684 296 C HA 0.359 4.818 4.460 -0.002 0.000 0.283 296 C C 0.524 175.516 174.990 0.003 0.000 1.346 296 C CA 0.037 59.051 59.018 -0.006 0.000 1.707 296 C CB -0.433 27.308 27.740 0.002 0.000 2.137 296 C HN 0.948 nan 8.230 nan 0.000 0.544 297 D N -1.439 119.012 120.400 0.085 0.000 2.623 297 D HA 0.382 5.020 4.640 -0.002 0.000 0.241 297 D C -1.489 174.953 176.300 0.236 0.000 1.241 297 D CA 0.063 54.149 54.000 0.144 0.000 0.788 297 D CB 1.695 42.580 40.800 0.143 0.000 1.413 297 D HN 0.082 nan 8.370 nan 0.000 0.429 298 S N 1.501 117.390 115.700 0.315 0.000 2.659 298 S HA 0.572 5.041 4.470 -0.002 0.000 0.312 298 S C -0.977 173.943 174.600 0.534 0.000 1.114 298 S CA -0.820 57.601 58.200 0.369 0.000 1.063 298 S CB 0.327 63.785 63.200 0.430 0.000 0.996 298 S HN 0.254 nan 8.310 nan 0.000 0.478 299 K N 3.534 124.180 120.400 0.410 0.000 2.139 299 K HA 0.574 4.892 4.320 -0.002 0.000 0.243 299 K C -0.443 176.325 176.600 0.279 0.000 0.983 299 K CA -0.738 55.776 56.287 0.378 0.000 0.890 299 K CB 0.891 33.586 32.500 0.325 0.000 1.090 299 K HN 0.653 nan 8.250 nan 0.000 0.445 300 I N 2.923 123.622 120.570 0.216 0.000 2.641 300 I HA 0.136 4.304 4.170 -0.002 0.000 0.275 300 I C -0.080 176.117 176.117 0.132 0.000 1.129 300 I CA -0.736 60.617 61.300 0.089 0.000 1.094 300 I CB 0.943 38.907 38.000 -0.060 0.000 1.232 300 I HN 0.147 nan 8.210 nan 0.000 0.503 301 R N 3.024 123.559 120.500 0.059 0.000 3.955 301 R HA 0.073 4.412 4.340 -0.002 0.000 0.170 301 R C 1.226 177.489 176.300 -0.062 0.000 1.821 301 R CA -0.028 56.071 56.100 -0.003 0.000 1.329 301 R CB -0.802 29.395 30.300 -0.172 0.000 1.345 301 R HN 0.502 nan 8.270 nan 0.000 0.763 302 S N 1.154 116.899 115.700 0.074 0.000 2.413 302 S HA -0.198 4.271 4.470 -0.002 0.000 0.237 302 S C 1.259 175.800 174.600 -0.098 0.000 1.044 302 S CA 1.577 59.827 58.200 0.083 0.000 1.024 302 S CB 0.088 63.381 63.200 0.155 0.000 0.829 302 S HN 0.507 nan 8.310 nan 0.000 0.475 303 K N 0.417 120.759 120.400 -0.097 0.000 2.358 303 K HA 0.339 4.657 4.320 -0.002 0.000 0.197 303 K C 0.334 176.846 176.600 -0.147 0.000 1.025 303 K CA -0.008 56.207 56.287 -0.119 0.000 1.104 303 K CB 0.447 32.916 32.500 -0.053 0.000 0.855 303 K HN 0.244 nan 8.250 nan 0.000 0.531 304 A N 2.055 124.686 122.820 -0.315 0.000 2.454 304 A HA 0.275 4.593 4.320 -0.002 0.000 0.260 304 A C 0.137 177.595 177.584 -0.209 0.000 1.106 304 A CA -0.160 51.553 52.037 -0.540 0.000 0.780 304 A CB 0.034 18.016 19.000 -1.696 0.000 1.044 304 A HN 0.162 nan 8.150 nan 0.000 0.498 305 L N 1.625 122.858 121.223 0.016 0.000 2.472 305 L HA 0.723 5.062 4.340 -0.002 0.000 0.256 305 L C 1.501 178.613 176.870 0.404 0.000 1.111 305 L CA 0.249 55.194 54.840 0.176 0.000 0.800 305 L CB 0.857 42.985 42.059 0.115 0.000 1.286 305 L HN 1.031 nan 8.230 nan 0.000 0.479 306 G N -0.561 108.453 108.800 0.356 0.000 2.296 306 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.188 306 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.188 306 G C -0.021 175.131 174.900 0.421 0.000 1.000 306 G CA 0.156 45.457 45.100 0.334 0.000 0.672 306 G HN 0.767 nan 8.290 nan 0.000 0.483 307 S N -0.616 115.347 115.700 0.440 0.000 2.703 307 S HA 0.500 4.968 4.470 -0.002 0.000 0.273 307 S C -0.617 174.137 174.600 0.256 0.000 1.178 307 S CA 0.727 59.139 58.200 0.353 0.000 0.838 307 S CB 1.051 64.379 63.200 0.213 0.000 1.178 307 S HN 0.466 nan 8.310 nan 0.000 0.494 308 D N 0.294 120.742 120.400 0.079 0.000 2.342 308 D HA 0.192 4.830 4.640 -0.002 0.000 0.221 308 D C -0.043 176.242 176.300 -0.026 0.000 1.101 308 D CA 0.185 54.010 54.000 -0.292 0.000 0.837 308 D CB -0.362 40.020 40.800 -0.697 0.000 0.938 308 D HN 0.460 nan 8.370 nan 0.000 0.508 309 H N 0.036 119.281 119.070 0.293 0.000 2.717 309 H HA 0.332 4.886 4.556 -0.002 0.000 0.366 309 H C -0.166 175.463 175.328 0.503 0.000 1.132 309 H CA -0.911 55.350 56.048 0.355 0.000 1.180 309 H CB 2.327 32.271 29.762 0.304 0.000 1.678 309 H HN 0.204 nan 8.280 nan 0.000 0.537 310 C N 3.102 122.668 119.300 0.445 0.000 2.365 310 C HA 0.558 5.017 4.460 -0.002 0.000 0.351 310 C C -2.186 172.600 174.990 -0.339 0.000 1.240 310 C CA -2.068 57.010 59.018 0.100 0.000 2.062 310 C CB 1.699 29.581 27.740 0.237 0.000 2.387 310 C HN 0.514 nan 8.230 nan 0.000 0.537 311 P HA 0.359 nan 4.420 nan 0.000 0.272 311 P C -0.644 176.477 177.300 -0.299 0.000 1.254 311 P CA 0.192 62.716 63.100 -0.959 0.000 0.795 311 P CB 0.506 31.336 31.700 -1.450 0.000 1.022 312 I N -3.790 116.760 120.570 -0.032 0.000 2.607 312 I HA 0.527 4.696 4.170 -0.002 0.000 0.290 312 I C -0.900 175.480 176.117 0.440 0.000 1.129 312 I CA -0.643 60.766 61.300 0.180 0.000 1.042 312 I CB 2.353 40.446 38.000 0.155 0.000 1.242 312 I HN 0.051 nan 8.210 nan 0.000 0.421 313 T N 5.855 120.628 114.554 0.365 0.000 2.932 313 T HA 0.765 5.114 4.350 -0.002 0.000 0.289 313 T C -0.968 173.664 174.700 -0.113 0.000 1.039 313 T CA -0.617 61.594 62.100 0.185 0.000 1.024 313 T CB 2.237 71.147 68.868 0.070 0.000 1.090 313 T HN 0.593 nan 8.240 nan 0.000 0.496 314 L N 1.973 122.897 121.223 -0.499 0.000 2.436 314 L HA 0.612 4.951 4.340 -0.002 0.000 0.268 314 L C -1.996 174.597 176.870 -0.461 0.000 0.974 314 L CA -0.615 53.870 54.840 -0.592 0.000 0.826 314 L CB 1.374 42.700 42.059 -1.221 0.000 1.291 314 L HN 0.648 nan 8.230 nan 0.000 0.406 315 Y N 5.208 125.414 120.300 -0.156 0.000 2.352 315 Y HA 0.738 5.287 4.550 -0.002 0.000 0.339 315 Y C -0.534 175.290 175.900 -0.127 0.000 0.992 315 Y CA -0.509 57.525 58.100 -0.110 0.000 1.100 315 Y CB 1.739 40.166 38.460 -0.055 0.000 1.192 315 Y HN 0.393 nan 8.280 nan 0.000 0.458 316 L N 2.578 123.805 121.223 0.007 0.000 2.422 316 L HA 0.784 5.123 4.340 -0.002 0.000 0.264 316 L C -0.744 176.094 176.870 -0.054 0.000 0.984 316 L CA -1.280 53.519 54.840 -0.068 0.000 0.819 316 L CB 2.269 44.213 42.059 -0.192 0.000 1.330 316 L HN 0.683 nan 8.230 nan 0.000 0.410 317 A N 4.202 126.989 122.820 -0.054 0.000 2.341 317 A HA 0.744 5.063 4.320 -0.002 0.000 0.326 317 A C -0.568 176.979 177.584 -0.061 0.000 1.402 317 A CA -0.275 51.736 52.037 -0.044 0.000 0.957 317 A CB 0.125 19.105 19.000 -0.032 0.000 1.151 317 A HN 0.606 nan 8.150 nan 0.000 0.533 318 L N 0.000 121.182 121.223 -0.069 0.000 2.949 318 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 318 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 318 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502