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 2e18_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILDYDKVI ERILEFIREK GNNGVVIGIS GGVDSATVAY LATKALGKEK DATA SEQUENCE VLGLIMPYFE NKDVEDAKLV AEKLGIGYKV INIKPIVDSF VENLELNLDR DATA SEQUENCE KGLGNIMSRT RMIMLYAHAN SLGRIVLGTS NRSEFLTGYF TKWGDGASDY DATA SEQUENCE APIINLYKTE VWEIAKRIGV PERIVKKKPS AGLWEGQTDE DELGISYNLL DATA SEQUENCE DEILWRMIDL KIGKEEIAKD LGIPLSLVER VEELIKKSEH KRRLPIGPSF DATA SEQUENCE EDLIVG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.545 176.300 -1.258 0.000 1.140 1 M CA 0.000 54.792 55.300 -0.847 0.000 0.988 1 M CB 0.000 32.333 32.600 -0.445 0.000 1.302 2 R N 2.835 122.041 120.500 -2.158 0.000 2.697 2 R HA 0.456 4.796 4.340 -0.000 0.000 0.265 2 R C -1.119 174.863 176.300 -0.531 0.000 1.009 2 R CA 0.214 55.628 56.100 -1.144 0.000 1.099 2 R CB -0.154 29.570 30.300 -0.960 0.000 0.965 2 R HN 0.691 nan 8.270 nan 0.000 0.428 3 I N 3.925 124.321 120.570 -0.291 0.000 2.354 3 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 3 I C -0.085 175.896 176.117 -0.227 0.000 0.989 3 I CA -0.876 60.297 61.300 -0.213 0.000 1.188 3 I CB 1.413 39.336 38.000 -0.128 0.000 1.342 3 I HN 0.487 nan 8.210 nan 0.000 0.457 4 L N 4.805 125.808 121.223 -0.366 0.000 2.334 4 L HA 0.410 4.750 4.340 -0.000 0.000 0.270 4 L C -0.181 176.395 176.870 -0.489 0.000 1.018 4 L CA -0.747 53.821 54.840 -0.453 0.000 0.811 4 L CB 1.446 43.118 42.059 -0.645 0.000 1.271 4 L HN 0.484 nan 8.230 nan 0.000 0.443 5 D N 0.172 120.383 120.400 -0.314 0.000 2.524 5 D HA 0.101 4.741 4.640 -0.000 0.000 0.222 5 D C 0.697 176.896 176.300 -0.168 0.000 1.142 5 D CA -0.203 53.690 54.000 -0.180 0.000 0.973 5 D CB 0.340 41.087 40.800 -0.089 0.000 1.025 5 D HN 0.274 nan 8.370 nan 0.000 0.519 6 Y N 1.528 121.817 120.300 -0.018 0.000 2.139 6 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 6 Y C 1.995 177.887 175.900 -0.013 0.000 1.179 6 Y CA 1.484 59.574 58.100 -0.017 0.000 1.161 6 Y CB -0.204 38.246 38.460 -0.016 0.000 0.970 6 Y HN 0.407 nan 8.280 nan 0.000 0.511 7 D N 0.132 120.613 120.400 0.135 0.000 2.116 7 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 7 D C 1.893 178.221 176.300 0.046 0.000 0.998 7 D CA 1.743 55.788 54.000 0.077 0.000 0.836 7 D CB -0.259 40.572 40.800 0.051 0.000 0.951 7 D HN 0.430 nan 8.370 nan 0.000 0.449 8 K N 0.396 120.808 120.400 0.020 0.000 2.116 8 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 8 K C 2.330 178.930 176.600 0.001 0.000 1.052 8 K CA 0.221 56.510 56.287 0.004 0.000 0.952 8 K CB 0.088 32.579 32.500 -0.015 0.000 0.729 8 K HN -0.037 nan 8.250 nan 0.000 0.446 9 V N 2.105 122.014 119.914 -0.007 0.000 2.261 9 V HA -0.265 3.854 4.120 -0.000 0.000 0.246 9 V C 2.208 178.316 176.094 0.023 0.000 1.047 9 V CA 1.708 64.002 62.300 -0.011 0.000 1.015 9 V CB -0.378 31.430 31.823 -0.025 0.000 0.642 9 V HN 0.255 nan 8.190 nan 0.000 0.446 10 I N -0.119 120.488 120.570 0.062 0.000 2.163 10 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 10 I C 2.557 178.697 176.117 0.039 0.000 1.085 10 I CA 1.877 63.211 61.300 0.056 0.000 1.347 10 I CB -0.525 37.515 38.000 0.066 0.000 1.044 10 I HN 0.410 nan 8.210 nan 0.000 0.408 11 E N 0.418 120.639 120.200 0.034 0.000 2.070 11 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 11 E C 2.293 178.910 176.600 0.029 0.000 1.004 11 E CA 1.462 57.879 56.400 0.028 0.000 0.805 11 E CB -0.273 29.440 29.700 0.022 0.000 0.744 11 E HN 0.385 nan 8.360 nan 0.000 0.451 12 R N 0.828 121.342 120.500 0.022 0.000 2.115 12 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 12 R C 2.231 178.561 176.300 0.049 0.000 1.111 12 R CA 0.952 57.068 56.100 0.027 0.000 0.976 12 R CB -0.100 30.201 30.300 0.001 0.000 0.870 12 R HN 0.173 nan 8.270 nan 0.000 0.445 13 I N 0.728 121.314 120.570 0.026 0.000 2.202 13 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 13 I C 2.126 178.309 176.117 0.109 0.000 1.091 13 I CA 1.127 62.447 61.300 0.034 0.000 1.368 13 I CB -0.253 37.746 38.000 -0.001 0.000 1.058 13 I HN 0.212 nan 8.210 nan 0.000 0.410 14 L N 0.359 121.625 121.223 0.071 0.000 2.042 14 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 14 L C 2.628 179.532 176.870 0.057 0.000 1.076 14 L CA 1.383 56.259 54.840 0.060 0.000 0.749 14 L CB -0.649 41.434 42.059 0.040 0.000 0.893 14 L HN 0.242 nan 8.230 nan 0.000 0.432 15 E N 0.394 120.629 120.200 0.059 0.000 2.106 15 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 15 E C 1.962 178.587 176.600 0.042 0.000 0.984 15 E CA 1.305 57.728 56.400 0.038 0.000 0.806 15 E CB -0.335 29.387 29.700 0.038 0.000 0.750 15 E HN 0.388 nan 8.360 nan 0.000 0.458 16 F N 0.382 120.292 119.950 -0.066 0.000 2.134 16 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 16 F C 1.879 177.600 175.800 -0.133 0.000 1.097 16 F CA 1.442 59.383 58.000 -0.099 0.000 1.264 16 F CB -0.106 38.843 39.000 -0.086 0.000 1.001 16 F HN 0.034 nan 8.300 nan 0.000 0.479 17 I N 0.095 120.702 120.570 0.062 0.000 2.439 17 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 17 I C 2.434 178.466 176.117 -0.143 0.000 1.139 17 I CA 0.918 62.186 61.300 -0.055 0.000 1.438 17 I CB -0.469 37.569 38.000 0.063 0.000 1.085 17 I HN 0.079 nan 8.210 nan 0.000 0.427 18 R N 0.639 121.082 120.500 -0.096 0.000 2.081 18 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 18 R C 2.112 178.321 176.300 -0.152 0.000 1.131 18 R CA 1.095 57.138 56.100 -0.095 0.000 0.960 18 R CB -0.238 30.028 30.300 -0.056 0.000 0.856 18 R HN 0.342 nan 8.270 nan 0.000 0.436 19 E N 0.577 120.650 120.200 -0.211 0.000 2.152 19 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 19 E C 1.735 178.122 176.600 -0.355 0.000 0.983 19 E CA 0.963 57.212 56.400 -0.251 0.000 0.818 19 E CB 0.116 29.663 29.700 -0.255 0.000 0.758 19 E HN 0.168 nan 8.360 nan 0.000 0.467 20 K N -0.427 119.645 120.400 -0.545 0.000 2.284 20 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 20 K C 1.473 177.865 176.600 -0.347 0.000 1.048 20 K CA 0.768 56.655 56.287 -0.666 0.000 0.987 20 K CB 0.364 32.048 32.500 -1.360 0.000 0.800 20 K HN 0.086 nan 8.250 nan 0.000 0.486 21 G N 1.481 110.139 108.800 -0.237 0.000 4.547 21 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.301 21 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.301 21 G C 0.576 175.428 174.900 -0.081 0.000 1.240 21 G CA -0.445 44.587 45.100 -0.114 0.000 0.970 21 G HN 0.210 nan 8.290 nan 0.000 0.574 22 N N 0.791 119.438 118.700 -0.088 0.000 2.205 22 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 22 N C 1.304 176.789 175.510 -0.041 0.000 1.015 22 N CA 0.777 53.790 53.050 -0.062 0.000 0.862 22 N CB -0.015 38.435 38.487 -0.062 0.000 0.986 22 N HN 0.431 nan 8.380 nan 0.000 0.429 23 N N -0.063 118.616 118.700 -0.035 0.000 2.370 23 N HA 0.113 4.853 4.740 -0.000 0.000 0.198 23 N C 0.079 175.579 175.510 -0.017 0.000 1.156 23 N CA 0.013 53.050 53.050 -0.021 0.000 0.839 23 N CB 0.414 38.893 38.487 -0.014 0.000 0.989 23 N HN 0.259 nan 8.380 nan 0.000 0.468 24 G N 0.451 109.238 108.800 -0.021 0.000 2.690 24 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.686 24 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.686 24 G C -0.670 174.222 174.900 -0.013 0.000 1.277 24 G CA -0.485 44.605 45.100 -0.015 0.000 0.799 24 G HN 0.258 nan 8.290 nan 0.000 0.613 25 V N -2.203 117.704 119.914 -0.011 0.000 3.102 25 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 25 V C -0.049 176.037 176.094 -0.012 0.000 1.135 25 V CA -0.922 61.371 62.300 -0.012 0.000 1.022 25 V CB 2.040 33.860 31.823 -0.005 0.000 1.056 25 V HN 1.645 nan 8.190 nan 0.000 0.436 26 V N 2.901 122.799 119.914 -0.027 0.000 2.588 26 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 26 V C -0.454 175.617 176.094 -0.040 0.000 1.042 26 V CA -0.244 62.037 62.300 -0.030 0.000 0.877 26 V CB 1.465 33.267 31.823 -0.035 0.000 0.996 26 V HN 0.836 nan 8.190 nan 0.000 0.425 27 I N 2.611 123.165 120.570 -0.026 0.000 2.647 27 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 27 I C 0.568 176.675 176.117 -0.016 0.000 1.078 27 I CA -0.728 60.561 61.300 -0.018 0.000 1.048 27 I CB 2.332 40.330 38.000 -0.003 0.000 1.239 27 I HN 0.714 nan 8.210 nan 0.000 0.421 28 G N 6.026 114.822 108.800 -0.008 0.000 2.338 28 G HA2 0.621 4.581 3.960 -0.000 0.000 0.295 28 G HA3 0.621 4.581 3.960 -0.000 0.000 0.295 28 G C -0.549 174.353 174.900 0.004 0.000 1.132 28 G CA -0.280 44.820 45.100 -0.000 0.000 0.922 28 G HN 0.453 nan 8.290 nan 0.000 0.427 29 I N 2.729 123.302 120.570 0.004 0.000 2.330 29 I HA 0.159 4.329 4.170 -0.000 0.000 0.289 29 I C 1.083 177.206 176.117 0.009 0.000 1.001 29 I CA -0.503 60.799 61.300 0.003 0.000 1.193 29 I CB 2.073 40.066 38.000 -0.012 0.000 1.345 29 I HN 0.610 nan 8.210 nan 0.000 0.461 30 S N 3.012 118.720 115.700 0.014 0.000 2.526 30 S HA 0.281 4.751 4.470 -0.000 0.000 0.220 30 S C 1.303 175.918 174.600 0.025 0.000 1.017 30 S CA 0.342 58.557 58.200 0.025 0.000 0.930 30 S CB 0.947 64.162 63.200 0.026 0.000 0.856 30 S HN 1.010 nan 8.310 nan 0.000 0.497 31 G N 0.495 109.305 108.800 0.016 0.000 2.194 31 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.236 31 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.236 31 G C 0.467 175.380 174.900 0.022 0.000 0.987 31 G CA -0.174 44.937 45.100 0.018 0.000 0.635 31 G HN 1.060 nan 8.290 nan 0.000 0.520 32 G N -1.025 107.785 108.800 0.017 0.000 2.547 32 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 32 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 32 G C 1.146 176.046 174.900 -0.000 0.000 1.211 32 G CA 0.545 45.653 45.100 0.014 0.000 0.950 32 G HN 0.952 nan 8.290 nan 0.000 0.504 33 V N -0.351 119.556 119.914 -0.012 0.000 2.591 33 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 33 V C 2.130 178.169 176.094 -0.091 0.000 1.053 33 V CA 2.306 64.586 62.300 -0.034 0.000 1.068 33 V CB -0.497 31.328 31.823 0.003 0.000 0.689 33 V HN 0.638 nan 8.190 nan 0.000 0.462 34 D N 0.627 120.951 120.400 -0.127 0.000 2.084 34 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 34 D C 2.448 178.711 176.300 -0.063 0.000 0.990 34 D CA 1.989 55.913 54.000 -0.128 0.000 0.826 34 D CB -0.447 40.270 40.800 -0.138 0.000 0.971 34 D HN 0.661 nan 8.370 nan 0.000 0.453 35 S N 0.585 116.264 115.700 -0.034 0.000 2.406 35 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 35 S C 2.131 176.745 174.600 0.023 0.000 1.020 35 S CA 1.018 59.215 58.200 -0.006 0.000 0.965 35 S CB -0.230 62.969 63.200 -0.000 0.000 0.798 35 S HN 0.247 nan 8.310 nan 0.000 0.488 36 A N 1.752 124.590 122.820 0.031 0.000 1.930 36 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 36 A C 2.379 180.046 177.584 0.139 0.000 1.175 36 A CA 1.861 53.957 52.037 0.098 0.000 0.627 36 A CB -1.490 17.549 19.000 0.065 0.000 0.815 36 A HN 0.537 nan 8.150 nan 0.000 0.443 37 T N -0.387 114.185 114.554 0.029 0.000 2.777 37 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 37 T C 1.849 176.588 174.700 0.065 0.000 1.040 37 T CA 1.554 63.661 62.100 0.012 0.000 1.141 37 T CB -0.301 68.534 68.868 -0.055 0.000 0.868 37 T HN 0.153 nan 8.240 nan 0.000 0.444 38 V N 1.602 121.540 119.914 0.039 0.000 2.515 38 V HA -0.099 4.021 4.120 -0.000 0.000 0.250 38 V C 2.825 178.957 176.094 0.064 0.000 1.058 38 V CA 1.469 63.792 62.300 0.039 0.000 1.064 38 V CB -1.113 30.720 31.823 0.015 0.000 0.675 38 V HN 0.501 nan 8.190 nan 0.000 0.461 39 A N -0.956 121.913 122.820 0.082 0.000 1.877 39 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 39 A C 2.086 179.701 177.584 0.052 0.000 1.186 39 A CA 1.758 53.828 52.037 0.056 0.000 0.620 39 A CB -0.718 18.315 19.000 0.055 0.000 0.822 39 A HN 0.524 nan 8.150 nan 0.000 0.443 40 Y N 0.077 120.368 120.300 -0.014 0.000 2.163 40 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 40 Y C 2.263 178.160 175.900 -0.006 0.000 1.136 40 Y CA 1.634 59.727 58.100 -0.011 0.000 1.147 40 Y CB -0.399 38.053 38.460 -0.014 0.000 0.987 40 Y HN 0.179 nan 8.280 nan 0.000 0.509 41 L N -1.147 120.171 121.223 0.157 0.000 2.046 41 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 41 L C 2.647 179.550 176.870 0.055 0.000 1.077 41 L CA 1.170 56.064 54.840 0.090 0.000 0.747 41 L CB -0.898 41.202 42.059 0.068 0.000 0.896 41 L HN 0.204 nan 8.230 nan 0.000 0.432 42 A N -0.482 122.364 122.820 0.044 0.000 1.902 42 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 42 A C 2.371 179.953 177.584 -0.002 0.000 1.181 42 A CA 2.256 54.306 52.037 0.022 0.000 0.623 42 A CB -0.842 18.169 19.000 0.018 0.000 0.818 42 A HN 0.380 nan 8.150 nan 0.000 0.443 43 T N -0.410 114.130 114.554 -0.023 0.000 2.737 43 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 43 T C 2.001 176.681 174.700 -0.034 0.000 1.038 43 T CA 1.698 63.766 62.100 -0.053 0.000 1.144 43 T CB -0.180 68.611 68.868 -0.129 0.000 0.866 43 T HN 0.618 nan 8.240 nan 0.000 0.434 44 K N 1.005 121.397 120.400 -0.013 0.000 2.097 44 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 44 K C 2.341 178.945 176.600 0.006 0.000 1.049 44 K CA 1.183 57.473 56.287 0.005 0.000 0.933 44 K CB -0.241 32.280 32.500 0.035 0.000 0.717 44 K HN 0.283 nan 8.250 nan 0.000 0.442 45 A N 0.419 123.244 122.820 0.009 0.000 1.930 45 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 45 A C 1.821 179.400 177.584 -0.008 0.000 1.176 45 A CA 0.977 53.018 52.037 0.006 0.000 0.632 45 A CB -0.102 18.907 19.000 0.015 0.000 0.819 45 A HN 0.313 nan 8.150 nan 0.000 0.445 46 L N -2.020 119.195 121.223 -0.012 0.000 2.672 46 L HA 0.426 4.766 4.340 -0.000 0.000 0.236 46 L C 0.965 177.824 176.870 -0.019 0.000 1.092 46 L CA 0.334 55.163 54.840 -0.019 0.000 0.887 46 L CB 0.103 42.148 42.059 -0.022 0.000 1.168 46 L HN 0.532 nan 8.230 nan 0.000 0.502 47 G N 1.607 110.395 108.800 -0.020 0.000 2.719 47 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 47 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 47 G C 0.469 175.353 174.900 -0.026 0.000 1.201 47 G CA -0.033 45.054 45.100 -0.022 0.000 0.768 47 G HN 0.302 nan 8.290 nan 0.000 0.629 48 K N 0.388 120.769 120.400 -0.031 0.000 2.113 48 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 48 K C 1.663 178.254 176.600 -0.015 0.000 1.047 48 K CA 2.226 58.495 56.287 -0.030 0.000 0.928 48 K CB -0.054 32.427 32.500 -0.032 0.000 0.716 48 K HN 0.470 nan 8.250 nan 0.000 0.446 49 E N 1.214 121.407 120.200 -0.012 0.000 2.265 49 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 49 E C 1.138 177.734 176.600 -0.007 0.000 0.996 49 E CA 1.111 57.506 56.400 -0.007 0.000 0.832 49 E CB 0.056 29.751 29.700 -0.008 0.000 0.756 49 E HN 0.385 nan 8.360 nan 0.000 0.491 50 K N 0.021 120.414 120.400 -0.010 0.000 2.374 50 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 50 K C -0.640 175.955 176.600 -0.008 0.000 1.023 50 K CA 0.011 56.291 56.287 -0.010 0.000 1.103 50 K CB 1.088 33.578 32.500 -0.016 0.000 0.848 50 K HN -0.088 nan 8.250 nan 0.000 0.528 51 V N 2.466 122.376 119.914 -0.007 0.000 2.376 51 V HA 0.255 4.375 4.120 -0.000 0.000 0.287 51 V C -0.916 175.184 176.094 0.009 0.000 1.015 51 V CA -0.995 61.302 62.300 -0.004 0.000 0.834 51 V CB 1.385 33.199 31.823 -0.016 0.000 1.001 51 V HN 0.047 nan 8.190 nan 0.000 0.428 52 L N 4.937 126.168 121.223 0.012 0.000 2.287 52 L HA 0.916 5.256 4.340 -0.000 0.000 0.287 52 L C 0.439 177.320 176.870 0.019 0.000 1.022 52 L CA 0.205 55.061 54.840 0.026 0.000 0.814 52 L CB 1.387 43.463 42.059 0.027 0.000 1.217 52 L HN 0.663 nan 8.230 nan 0.000 0.420 53 G N 6.068 114.898 108.800 0.050 0.000 2.372 53 G HA2 0.573 4.533 3.960 -0.000 0.000 0.323 53 G HA3 0.573 4.533 3.960 -0.000 0.000 0.323 53 G C -1.192 173.731 174.900 0.040 0.000 1.152 53 G CA -0.603 44.520 45.100 0.038 0.000 0.906 53 G HN 0.595 nan 8.290 nan 0.000 0.460 54 L N 3.020 124.235 121.223 -0.015 0.000 2.287 54 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 54 L C -0.231 176.642 176.870 0.004 0.000 1.022 54 L CA -0.638 54.177 54.840 -0.041 0.000 0.814 54 L CB 1.776 43.748 42.059 -0.144 0.000 1.217 54 L HN 0.325 nan 8.230 nan 0.000 0.420 55 I N 4.712 125.307 120.570 0.042 0.000 2.307 55 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 55 I C -0.191 175.955 176.117 0.048 0.000 1.021 55 I CA -0.109 61.219 61.300 0.046 0.000 1.224 55 I CB 1.233 39.272 38.000 0.064 0.000 1.376 55 I HN 0.612 nan 8.210 nan 0.000 0.470 56 M N 8.708 128.337 119.600 0.047 0.000 2.386 56 M HA 0.316 4.796 4.480 -0.000 0.000 0.245 56 M C -2.560 173.787 176.300 0.079 0.000 0.982 56 M CA -1.640 53.695 55.300 0.058 0.000 0.860 56 M CB 0.755 33.387 32.600 0.054 0.000 1.371 56 M HN 0.178 nan 8.290 nan 0.000 0.425 57 P HA 0.024 nan 4.420 nan 0.000 0.275 57 P C -0.651 176.701 177.300 0.086 0.000 1.227 57 P CA 0.001 63.159 63.100 0.096 0.000 0.781 57 P CB 1.246 32.995 31.700 0.081 0.000 0.906 58 Y N 2.395 122.663 120.300 -0.053 0.000 2.422 58 Y HA 0.270 4.820 4.550 -0.000 0.000 0.291 58 Y C 0.408 176.132 175.900 -0.293 0.000 1.144 58 Y CA 0.428 58.395 58.100 -0.222 0.000 1.208 58 Y CB -0.011 38.209 38.460 -0.399 0.000 1.195 58 Y HN 0.051 nan 8.280 nan 0.000 0.535 59 F N 2.780 122.840 119.950 0.184 0.000 2.384 59 F HA 0.237 4.764 4.527 -0.000 0.000 0.338 59 F C 0.231 176.054 175.800 0.038 0.000 1.103 59 F CA -1.058 56.998 58.000 0.094 0.000 1.157 59 F CB 0.618 39.722 39.000 0.173 0.000 1.167 59 F HN 0.076 nan 8.300 nan 0.000 0.529 60 E N 2.089 122.405 120.200 0.194 0.000 1.924 60 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 60 E C -0.899 175.776 176.600 0.124 0.000 1.088 60 E CA -0.657 55.813 56.400 0.117 0.000 0.909 60 E CB -0.304 29.434 29.700 0.063 0.000 1.112 60 E HN 0.610 nan 8.360 nan 0.000 0.425 61 N N 1.803 120.579 118.700 0.126 0.000 3.201 61 N HA 0.113 4.853 4.740 -0.000 0.000 0.344 61 N C 0.517 176.065 175.510 0.064 0.000 1.465 61 N CA -1.107 51.996 53.050 0.087 0.000 0.731 61 N CB 0.369 38.906 38.487 0.084 0.000 1.677 61 N HN 0.231 nan 8.380 nan 0.000 0.631 62 K N -1.358 119.069 120.400 0.046 0.000 2.366 62 K HA 0.050 4.370 4.320 -0.000 0.000 0.198 62 K C -0.111 176.510 176.600 0.036 0.000 1.044 62 K CA 1.041 57.350 56.287 0.035 0.000 0.973 62 K CB -0.199 32.316 32.500 0.025 0.000 0.767 62 K HN 0.292 nan 8.250 nan 0.000 0.475 63 D N 1.607 122.035 120.400 0.045 0.000 2.158 63 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 63 D C 1.808 178.133 176.300 0.042 0.000 0.995 63 D CA 1.099 55.126 54.000 0.045 0.000 0.846 63 D CB -0.115 40.722 40.800 0.061 0.000 0.941 63 D HN 0.041 nan 8.370 nan 0.000 0.456 64 V N 0.994 120.938 119.914 0.050 0.000 2.407 64 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 64 V C 2.293 178.399 176.094 0.020 0.000 1.055 64 V CA 1.417 63.742 62.300 0.042 0.000 1.049 64 V CB -0.312 31.544 31.823 0.055 0.000 0.662 64 V HN 0.181 nan 8.190 nan 0.000 0.455 65 E N 0.145 120.357 120.200 0.021 0.000 2.072 65 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 65 E C 1.985 178.583 176.600 -0.004 0.000 0.985 65 E CA 1.454 57.860 56.400 0.010 0.000 0.801 65 E CB -0.334 29.376 29.700 0.016 0.000 0.750 65 E HN 0.610 nan 8.360 nan 0.000 0.452 66 D N 0.693 121.096 120.400 0.004 0.000 2.117 66 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 66 D C 1.842 178.134 176.300 -0.012 0.000 0.987 66 D CA 1.576 55.577 54.000 0.002 0.000 0.829 66 D CB -0.256 40.552 40.800 0.013 0.000 0.961 66 D HN 0.165 nan 8.370 nan 0.000 0.460 67 A N 0.880 123.689 122.820 -0.018 0.000 1.877 67 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 67 A C 1.969 179.481 177.584 -0.120 0.000 1.186 67 A CA 1.628 53.639 52.037 -0.043 0.000 0.620 67 A CB -0.430 18.556 19.000 -0.024 0.000 0.822 67 A HN 0.170 nan 8.150 nan 0.000 0.443 68 K N -0.687 119.630 120.400 -0.138 0.000 2.147 68 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 68 K C 1.851 178.318 176.600 -0.221 0.000 1.049 68 K CA 1.248 57.374 56.287 -0.268 0.000 0.936 68 K CB -0.382 32.031 32.500 -0.144 0.000 0.722 68 K HN 0.405 nan 8.250 nan 0.000 0.446 69 L N 1.016 122.177 121.223 -0.103 0.000 2.046 69 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 69 L C 1.992 178.833 176.870 -0.049 0.000 1.077 69 L CA 1.497 56.303 54.840 -0.055 0.000 0.747 69 L CB -0.319 41.732 42.059 -0.012 0.000 0.896 69 L HN -0.100 nan 8.230 nan 0.000 0.432 70 V N 0.264 120.157 119.914 -0.036 0.000 2.295 70 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 70 V C 2.840 178.869 176.094 -0.108 0.000 1.049 70 V CA 1.766 64.075 62.300 0.015 0.000 1.024 70 V CB -1.440 30.414 31.823 0.053 0.000 0.648 70 V HN 0.631 nan 8.190 nan 0.000 0.447 71 A N -0.579 122.109 122.820 -0.220 0.000 1.908 71 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 71 A C 2.213 179.658 177.584 -0.232 0.000 1.181 71 A CA 1.801 53.646 52.037 -0.320 0.000 0.627 71 A CB -0.444 18.077 19.000 -0.797 0.000 0.818 71 A HN 0.543 nan 8.150 nan 0.000 0.445 72 E N 0.256 120.324 120.200 -0.220 0.000 2.031 72 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 72 E C 1.980 178.549 176.600 -0.052 0.000 0.994 72 E CA 1.411 57.760 56.400 -0.086 0.000 0.800 72 E CB -0.370 29.295 29.700 -0.060 0.000 0.752 72 E HN 0.673 nan 8.360 nan 0.000 0.447 73 K N 0.453 120.820 120.400 -0.055 0.000 2.209 73 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 73 K C 2.280 178.814 176.600 -0.109 0.000 1.048 73 K CA 0.680 56.943 56.287 -0.040 0.000 0.940 73 K CB -0.069 32.450 32.500 0.031 0.000 0.729 73 K HN 0.105 nan 8.250 nan 0.000 0.451 74 L N -0.503 120.608 121.223 -0.187 0.000 2.270 74 L HA 0.044 4.384 4.340 -0.000 0.000 0.210 74 L C 1.360 178.157 176.870 -0.122 0.000 1.104 74 L CA 0.668 55.361 54.840 -0.245 0.000 0.804 74 L CB -0.261 41.599 42.059 -0.332 0.000 0.937 74 L HN 0.457 nan 8.230 nan 0.000 0.450 75 G N 1.324 110.087 108.800 -0.062 0.000 2.148 75 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 75 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 75 G C 0.406 175.314 174.900 0.013 0.000 0.981 75 G CA 0.460 45.555 45.100 -0.010 0.000 0.670 75 G HN 0.465 nan 8.290 nan 0.000 0.528 76 I N -1.004 119.573 120.570 0.012 0.000 3.079 76 I HA 0.722 4.892 4.170 -0.000 0.000 0.295 76 I C 1.038 177.230 176.117 0.125 0.000 1.094 76 I CA -0.459 60.863 61.300 0.038 0.000 1.295 76 I CB 0.664 38.669 38.000 0.009 0.000 1.443 76 I HN 0.163 nan 8.210 nan 0.000 0.607 77 G N 2.418 111.270 108.800 0.087 0.000 2.467 77 G HA2 0.451 4.411 3.960 -0.000 0.000 0.257 77 G HA3 0.451 4.411 3.960 -0.000 0.000 0.257 77 G C -1.106 173.890 174.900 0.160 0.000 1.227 77 G CA -0.331 44.814 45.100 0.074 0.000 0.835 77 G HN 0.887 nan 8.290 nan 0.000 0.556 78 Y N -1.280 119.012 120.300 -0.014 0.000 2.638 78 Y HA 0.798 5.348 4.550 -0.000 0.000 0.335 78 Y C -0.881 175.010 175.900 -0.015 0.000 1.155 78 Y CA -1.656 56.431 58.100 -0.021 0.000 1.046 78 Y CB 1.821 40.268 38.460 -0.021 0.000 1.303 78 Y HN 0.573 nan 8.280 nan 0.000 0.460 79 K N 1.889 122.347 120.400 0.096 0.000 2.513 79 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 79 K C -2.217 174.442 176.600 0.098 0.000 0.939 79 K CA -0.841 55.449 56.287 0.004 0.000 0.793 79 K CB 2.434 34.919 32.500 -0.025 0.000 1.241 79 K HN 0.718 nan 8.250 nan 0.000 0.431 80 V N 6.011 125.983 119.914 0.096 0.000 2.364 80 V HA 0.406 4.526 4.120 -0.000 0.000 0.272 80 V C -0.144 175.984 176.094 0.056 0.000 1.036 80 V CA -0.501 61.860 62.300 0.101 0.000 0.880 80 V CB 0.885 32.779 31.823 0.120 0.000 0.991 80 V HN 0.618 nan 8.190 nan 0.000 0.460 81 I N 4.440 125.039 120.570 0.048 0.000 2.411 81 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 81 I C -0.031 176.114 176.117 0.046 0.000 1.012 81 I CA -0.582 60.745 61.300 0.045 0.000 1.119 81 I CB 1.623 39.650 38.000 0.044 0.000 1.261 81 I HN 0.520 nan 8.210 nan 0.000 0.448 82 N N 7.152 125.873 118.700 0.035 0.000 2.416 82 N HA 0.123 4.863 4.740 -0.000 0.000 0.265 82 N C 0.641 176.170 175.510 0.031 0.000 1.195 82 N CA -0.029 53.030 53.050 0.016 0.000 0.943 82 N CB 0.696 39.178 38.487 -0.007 0.000 1.115 82 N HN 0.677 nan 8.380 nan 0.000 0.481 83 I N 0.830 121.433 120.570 0.055 0.000 3.883 83 I HA 0.180 4.350 4.170 -0.000 0.000 0.326 83 I C 1.713 177.912 176.117 0.137 0.000 1.283 83 I CA -0.184 61.181 61.300 0.108 0.000 1.161 83 I CB 0.084 38.172 38.000 0.146 0.000 1.012 83 I HN 0.380 nan 8.210 nan 0.000 0.421 84 K N 2.316 122.724 120.400 0.013 0.000 2.063 84 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 84 K C -0.562 176.060 176.600 0.037 0.000 1.048 84 K CA 1.790 58.029 56.287 -0.081 0.000 0.928 84 K CB -0.837 31.349 32.500 -0.523 0.000 0.713 84 K HN 0.265 nan 8.250 nan 0.000 0.442 85 P HA -0.139 nan 4.420 nan 0.000 0.215 85 P C 1.159 178.488 177.300 0.048 0.000 1.153 85 P CA 1.269 64.381 63.100 0.019 0.000 0.853 85 P CB 0.078 31.779 31.700 0.003 0.000 0.788 86 I N -1.423 119.193 120.570 0.077 0.000 2.233 86 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 86 I C 2.174 178.414 176.117 0.206 0.000 1.093 86 I CA 1.133 62.485 61.300 0.086 0.000 1.380 86 I CB -0.594 37.486 38.000 0.133 0.000 1.067 86 I HN -0.196 nan 8.210 nan 0.000 0.413 87 V N 0.932 121.018 119.914 0.286 0.000 2.255 87 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 87 V C 1.997 178.262 176.094 0.285 0.000 1.051 87 V CA 2.138 64.641 62.300 0.340 0.000 1.018 87 V CB -0.668 31.333 31.823 0.297 0.000 0.641 87 V HN 0.416 nan 8.190 nan 0.000 0.445 88 D N -0.635 119.900 120.400 0.224 0.000 2.218 88 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 88 D C 2.354 178.716 176.300 0.104 0.000 0.976 88 D CA 1.515 55.611 54.000 0.159 0.000 0.853 88 D CB -0.196 40.677 40.800 0.121 0.000 0.939 88 D HN 0.418 nan 8.370 nan 0.000 0.481 89 S N -0.749 114.985 115.700 0.057 0.000 2.383 89 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 89 S C 1.782 176.357 174.600 -0.042 0.000 1.026 89 S CA 0.496 58.673 58.200 -0.038 0.000 0.981 89 S CB -0.261 62.856 63.200 -0.138 0.000 0.818 89 S HN 0.061 nan 8.310 nan 0.000 0.472 90 F N 1.546 121.518 119.950 0.037 0.000 2.102 90 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 90 F C 2.422 178.239 175.800 0.028 0.000 1.105 90 F CA 1.140 59.159 58.000 0.031 0.000 1.239 90 F CB -0.856 38.164 39.000 0.032 0.000 0.991 90 F HN 0.048 nan 8.300 nan 0.000 0.474 91 V N -0.150 119.897 119.914 0.222 0.000 2.343 91 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 91 V C 2.093 178.241 176.094 0.090 0.000 1.051 91 V CA 2.051 64.431 62.300 0.134 0.000 1.036 91 V CB -0.687 31.203 31.823 0.112 0.000 0.654 91 V HN 0.334 nan 8.190 nan 0.000 0.451 92 E N 0.173 120.415 120.200 0.070 0.000 2.110 92 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 92 E C 2.072 178.693 176.600 0.035 0.000 0.988 92 E CA 1.185 57.610 56.400 0.042 0.000 0.804 92 E CB -0.236 29.478 29.700 0.024 0.000 0.745 92 E HN 0.599 nan 8.360 nan 0.000 0.458 93 N N 0.786 119.508 118.700 0.036 0.000 2.270 93 N HA -0.118 4.622 4.740 -0.000 0.000 0.181 93 N C 1.923 177.466 175.510 0.054 0.000 1.016 93 N CA 0.496 53.566 53.050 0.032 0.000 0.870 93 N CB -0.017 38.481 38.487 0.019 0.000 0.979 93 N HN 0.104 nan 8.380 nan 0.000 0.431 94 L N 1.889 123.158 121.223 0.076 0.000 2.017 94 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 94 L C 0.296 177.194 176.870 0.046 0.000 1.073 94 L CA 1.673 56.555 54.840 0.069 0.000 0.745 94 L CB -0.503 41.603 42.059 0.077 0.000 0.894 94 L HN 0.169 nan 8.230 nan 0.000 0.432 95 E N -0.741 119.484 120.200 0.041 0.000 2.586 95 E HA -0.238 4.112 4.350 -0.000 0.000 0.259 95 E C -0.508 176.107 176.600 0.026 0.000 1.107 95 E CA 0.521 56.939 56.400 0.030 0.000 0.754 95 E CB -1.808 27.906 29.700 0.025 0.000 1.335 95 E HN 0.452 nan 8.360 nan 0.000 0.411 96 L N -0.560 120.680 121.223 0.028 0.000 2.409 96 L HA 0.410 4.750 4.340 -0.000 0.000 0.255 96 L C 0.256 177.138 176.870 0.021 0.000 1.027 96 L CA -1.147 53.706 54.840 0.021 0.000 0.834 96 L CB 1.827 43.898 42.059 0.020 0.000 1.426 96 L HN -0.053 nan 8.230 nan 0.000 0.411 97 N N 0.670 119.378 118.700 0.013 0.000 2.415 97 N HA 0.464 5.204 4.740 -0.000 0.000 0.248 97 N C -1.200 174.314 175.510 0.006 0.000 1.271 97 N CA -0.095 52.961 53.050 0.009 0.000 0.913 97 N CB 0.664 39.151 38.487 0.001 0.000 1.129 97 N HN 0.219 nan 8.380 nan 0.000 0.444 98 L N 1.334 122.559 121.223 0.002 0.000 2.526 98 L HA 0.314 4.654 4.340 -0.000 0.000 0.263 98 L C -1.373 175.485 176.870 -0.020 0.000 0.943 98 L CA -0.744 54.093 54.840 -0.004 0.000 0.859 98 L CB 1.566 43.630 42.059 0.008 0.000 1.313 98 L HN 0.657 nan 8.230 nan 0.000 0.406 99 D N 2.441 122.818 120.400 -0.038 0.000 2.398 99 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 99 D C 1.076 177.327 176.300 -0.082 0.000 1.227 99 D CA -0.056 53.899 54.000 -0.075 0.000 0.980 99 D CB 0.562 41.303 40.800 -0.099 0.000 1.106 99 D HN 0.623 nan 8.370 nan 0.000 0.493 100 R N -0.068 120.330 120.500 -0.169 0.000 2.127 100 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 100 R C 1.740 178.041 176.300 0.002 0.000 1.134 100 R CA 1.290 57.296 56.100 -0.156 0.000 0.975 100 R CB -0.419 29.575 30.300 -0.509 0.000 0.865 100 R HN 0.475 nan 8.270 nan 0.000 0.447 101 K N 0.808 121.174 120.400 -0.056 0.000 2.062 101 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 101 K C 2.211 178.855 176.600 0.073 0.000 1.051 101 K CA 1.407 57.771 56.287 0.129 0.000 0.941 101 K CB -0.350 32.190 32.500 0.066 0.000 0.719 101 K HN 0.318 nan 8.250 nan 0.000 0.440 102 G N 1.407 110.214 108.800 0.013 0.000 2.418 102 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 102 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 102 G C 1.385 176.283 174.900 -0.005 0.000 1.158 102 G CA 0.793 45.892 45.100 -0.002 0.000 0.771 102 G HN 0.301 nan 8.290 nan 0.000 0.545 103 L N 1.495 122.719 121.223 0.002 0.000 2.093 103 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 103 L C 2.746 179.589 176.870 -0.046 0.000 1.085 103 L CA 2.165 56.989 54.840 -0.027 0.000 0.755 103 L CB -0.837 41.209 42.059 -0.023 0.000 0.904 103 L HN 0.150 nan 8.230 nan 0.000 0.435 104 G N -0.954 107.876 108.800 0.049 0.000 2.422 104 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 104 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 104 G C 1.404 176.299 174.900 -0.008 0.000 1.140 104 G CA 0.916 46.049 45.100 0.054 0.000 0.775 104 G HN 0.574 nan 8.290 nan 0.000 0.545 105 N N 0.046 118.741 118.700 -0.008 0.000 2.166 105 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 105 N C 2.122 177.593 175.510 -0.064 0.000 1.019 105 N CA 0.609 53.640 53.050 -0.032 0.000 0.856 105 N CB -0.114 38.355 38.487 -0.029 0.000 0.993 105 N HN 0.294 nan 8.380 nan 0.000 0.426 106 I N 1.020 121.532 120.570 -0.096 0.000 2.252 106 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 106 I C 2.203 178.247 176.117 -0.120 0.000 1.102 106 I CA 1.091 62.290 61.300 -0.169 0.000 1.385 106 I CB -0.196 37.707 38.000 -0.161 0.000 1.064 106 I HN 0.176 nan 8.210 nan 0.000 0.414 107 M N -0.216 119.326 119.600 -0.096 0.000 2.065 107 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 107 M C 2.588 178.883 176.300 -0.008 0.000 1.069 107 M CA 2.009 57.274 55.300 -0.059 0.000 1.110 107 M CB -0.601 31.927 32.600 -0.121 0.000 1.328 107 M HN 0.162 nan 8.290 nan 0.000 0.405 108 S N -0.014 115.678 115.700 -0.012 0.000 2.368 108 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 108 S C 1.939 176.560 174.600 0.036 0.000 1.030 108 S CA 1.307 59.517 58.200 0.018 0.000 0.999 108 S CB -0.099 63.109 63.200 0.013 0.000 0.844 108 S HN 0.377 nan 8.310 nan 0.000 0.459 109 R N -0.127 120.378 120.500 0.008 0.000 2.115 109 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 109 R C 2.390 178.701 176.300 0.017 0.000 1.100 109 R CA 1.655 57.765 56.100 0.016 0.000 0.980 109 R CB -0.602 29.677 30.300 -0.036 0.000 0.875 109 R HN 0.351 nan 8.270 nan 0.000 0.445 110 T N 0.538 115.094 114.554 0.003 0.000 2.821 110 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 110 T C 1.703 176.467 174.700 0.108 0.000 1.046 110 T CA 1.085 63.232 62.100 0.079 0.000 1.139 110 T CB -0.051 68.888 68.868 0.118 0.000 0.871 110 T HN 0.261 nan 8.240 nan 0.000 0.454 111 R N 0.581 121.134 120.500 0.088 0.000 2.092 111 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 111 R C 2.560 178.930 176.300 0.118 0.000 1.119 111 R CA 1.017 57.172 56.100 0.092 0.000 0.970 111 R CB -0.347 29.996 30.300 0.071 0.000 0.864 111 R HN 0.306 nan 8.270 nan 0.000 0.440 112 M N 1.062 120.741 119.600 0.132 0.000 2.117 112 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 112 M C 1.986 178.435 176.300 0.248 0.000 1.065 112 M CA 1.816 57.237 55.300 0.200 0.000 1.114 112 M CB -0.238 32.466 32.600 0.173 0.000 1.361 112 M HN 0.142 nan 8.290 nan 0.000 0.408 113 I N 0.068 120.743 120.570 0.174 0.000 2.226 113 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 113 I C 2.561 178.806 176.117 0.214 0.000 1.100 113 I CA 1.025 62.433 61.300 0.179 0.000 1.374 113 I CB -0.465 37.624 38.000 0.148 0.000 1.057 113 I HN 0.306 nan 8.210 nan 0.000 0.413 114 M N 0.273 119.989 119.600 0.193 0.000 2.080 114 M HA -0.202 4.278 4.480 -0.000 0.000 0.260 114 M C 2.484 178.925 176.300 0.236 0.000 1.068 114 M CA 1.935 57.364 55.300 0.215 0.000 1.109 114 M CB -1.020 31.663 32.600 0.138 0.000 1.342 114 M HN 0.252 nan 8.290 nan 0.000 0.405 115 L N -1.641 119.673 121.223 0.152 0.000 1.989 115 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 115 L C 2.469 179.385 176.870 0.076 0.000 1.071 115 L CA 1.626 56.510 54.840 0.073 0.000 0.749 115 L CB -0.926 41.151 42.059 0.030 0.000 0.890 115 L HN 0.168 nan 8.230 nan 0.000 0.431 116 Y N -0.417 119.940 120.300 0.095 0.000 2.274 116 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 116 Y C 2.545 178.495 175.900 0.084 0.000 1.145 116 Y CA 1.136 59.282 58.100 0.077 0.000 1.203 116 Y CB -0.520 37.972 38.460 0.053 0.000 0.984 116 Y HN 0.160 nan 8.280 nan 0.000 0.533 117 A N -0.522 122.444 122.820 0.242 0.000 1.902 117 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 117 A C 1.714 179.335 177.584 0.061 0.000 1.181 117 A CA 2.078 54.197 52.037 0.137 0.000 0.623 117 A CB -0.884 18.187 19.000 0.118 0.000 0.818 117 A HN 0.514 nan 8.150 nan 0.000 0.443 118 H N -0.418 118.676 119.070 0.040 0.000 2.357 118 H HA 0.130 4.686 4.556 -0.000 0.000 0.301 118 H C 2.455 177.780 175.328 -0.005 0.000 1.082 118 H CA 1.528 57.585 56.048 0.015 0.000 1.342 118 H CB -0.256 29.512 29.762 0.010 0.000 1.389 118 H HN 0.500 nan 8.280 nan 0.000 0.511 119 A N 0.707 123.579 122.820 0.086 0.000 1.902 119 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 119 A C 2.054 179.648 177.584 0.017 0.000 1.181 119 A CA 1.907 53.945 52.037 0.002 0.000 0.623 119 A CB -0.681 18.244 19.000 -0.124 0.000 0.818 119 A HN 0.559 nan 8.150 nan 0.000 0.443 120 N N -0.506 118.221 118.700 0.045 0.000 2.084 120 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 120 N C 2.076 177.598 175.510 0.020 0.000 1.030 120 N CA 1.307 54.387 53.050 0.050 0.000 0.849 120 N CB -0.163 38.372 38.487 0.081 0.000 1.012 120 N HN 0.484 nan 8.380 nan 0.000 0.423 121 S N 0.962 116.663 115.700 0.001 0.000 2.368 121 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 121 S C 1.646 176.239 174.600 -0.011 0.000 1.030 121 S CA 0.895 59.081 58.200 -0.023 0.000 0.999 121 S CB -0.157 62.999 63.200 -0.073 0.000 0.844 121 S HN 0.223 nan 8.310 nan 0.000 0.459 122 L N 0.659 121.883 121.223 0.001 0.000 2.591 122 L HA 0.278 4.618 4.340 -0.000 0.000 0.228 122 L C 1.502 178.376 176.870 0.006 0.000 1.133 122 L CA 0.340 55.184 54.840 0.006 0.000 0.880 122 L CB -0.525 41.546 42.059 0.019 0.000 1.033 122 L HN 0.540 nan 8.230 nan 0.000 0.450 123 G N 1.267 110.071 108.800 0.007 0.000 2.221 123 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 123 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 123 G C 0.211 175.115 174.900 0.006 0.000 1.041 123 G CA 0.111 45.215 45.100 0.008 0.000 0.807 123 G HN 0.409 nan 8.290 nan 0.000 0.502 124 R N -0.977 119.524 120.500 0.003 0.000 2.923 124 R HA 0.811 5.151 4.340 -0.000 0.000 0.252 124 R C 0.886 177.175 176.300 -0.019 0.000 1.130 124 R CA -0.678 55.419 56.100 -0.006 0.000 1.043 124 R CB 1.211 31.506 30.300 -0.007 0.000 1.205 124 R HN 0.457 nan 8.270 nan 0.000 0.495 125 I N -2.253 118.306 120.570 -0.018 0.000 2.822 125 I HA 0.546 4.716 4.170 -0.000 0.000 0.312 125 I C -0.425 175.633 176.117 -0.097 0.000 1.011 125 I CA -1.182 60.101 61.300 -0.029 0.000 1.105 125 I CB 1.652 39.701 38.000 0.082 0.000 1.291 125 I HN 0.060 nan 8.210 nan 0.000 0.474 126 V N 4.558 124.353 119.914 -0.198 0.000 2.394 126 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 126 V C 0.086 176.141 176.094 -0.064 0.000 1.031 126 V CA -0.516 61.644 62.300 -0.234 0.000 0.881 126 V CB 1.336 32.819 31.823 -0.567 0.000 0.982 126 V HN 0.488 nan 8.190 nan 0.000 0.451 127 L N 4.778 125.993 121.223 -0.013 0.000 2.257 127 L HA 0.569 4.909 4.340 -0.000 0.000 0.290 127 L C 0.973 177.860 176.870 0.028 0.000 1.044 127 L CA -0.190 54.682 54.840 0.052 0.000 0.810 127 L CB 1.238 43.333 42.059 0.061 0.000 1.193 127 L HN 0.784 nan 8.230 nan 0.000 0.425 128 G N 0.682 109.504 108.800 0.037 0.000 2.503 128 G HA2 0.348 4.308 3.960 -0.000 0.000 0.257 128 G HA3 0.348 4.308 3.960 -0.000 0.000 0.257 128 G C 0.640 175.531 174.900 -0.014 0.000 1.214 128 G CA -0.130 44.976 45.100 0.009 0.000 0.839 128 G HN 0.659 nan 8.290 nan 0.000 0.559 129 T N -1.893 112.644 114.554 -0.029 0.000 3.228 129 T HA 0.360 4.710 4.350 -0.000 0.000 0.278 129 T C 0.746 175.401 174.700 -0.075 0.000 1.014 129 T CA -0.329 61.743 62.100 -0.046 0.000 0.904 129 T CB 0.065 68.915 68.868 -0.030 0.000 1.110 129 T HN 0.270 nan 8.240 nan 0.000 0.541 130 S N 3.237 118.877 115.700 -0.100 0.000 2.592 130 S HA 0.509 4.979 4.470 -0.000 0.000 0.271 130 S C 0.338 174.854 174.600 -0.140 0.000 1.326 130 S CA -0.695 57.433 58.200 -0.120 0.000 1.024 130 S CB 0.471 63.553 63.200 -0.197 0.000 0.921 130 S HN 0.898 nan 8.310 nan 0.000 0.527 131 N N 0.167 118.803 118.700 -0.106 0.000 2.457 131 N HA 0.385 5.125 4.740 -0.000 0.000 0.290 131 N C 0.421 175.891 175.510 -0.068 0.000 1.232 131 N CA -1.066 51.907 53.050 -0.127 0.000 0.852 131 N CB 0.547 38.943 38.487 -0.151 0.000 1.313 131 N HN 0.438 nan 8.380 nan 0.000 0.522 132 R N -0.071 120.348 120.500 -0.134 0.000 2.120 132 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 132 R C 0.950 177.313 176.300 0.105 0.000 1.123 132 R CA 1.598 57.642 56.100 -0.094 0.000 0.975 132 R CB -0.308 29.721 30.300 -0.451 0.000 0.866 132 R HN 0.691 nan 8.270 nan 0.000 0.446 133 S N 0.694 116.487 115.700 0.156 0.000 2.356 133 S HA -0.154 4.316 4.470 -0.000 0.000 0.223 133 S C 1.559 176.344 174.600 0.308 0.000 1.032 133 S CA 1.624 60.011 58.200 0.312 0.000 1.005 133 S CB -0.148 63.287 63.200 0.392 0.000 0.867 133 S HN 0.484 nan 8.310 nan 0.000 0.449 134 E N 0.229 120.616 120.200 0.312 0.000 2.072 134 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 134 E C 1.792 178.682 176.600 0.485 0.000 0.985 134 E CA 0.849 57.498 56.400 0.415 0.000 0.801 134 E CB -0.239 29.691 29.700 0.383 0.000 0.750 134 E HN 0.438 nan 8.360 nan 0.000 0.452 135 F N 1.527 121.582 119.950 0.176 0.000 2.095 135 F HA -0.186 4.341 4.527 0.000 0.000 0.298 135 F C 1.859 177.804 175.800 0.242 0.000 1.104 135 F CA 1.406 59.492 58.000 0.143 0.000 1.232 135 F CB -0.091 38.865 39.000 -0.075 0.000 0.987 135 F HN -0.073 nan 8.300 nan 0.000 0.475 136 L N -0.594 120.730 121.223 0.167 0.000 2.313 136 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 136 L C 2.070 178.957 176.870 0.028 0.000 1.119 136 L CA 1.517 56.386 54.840 0.047 0.000 0.809 136 L CB -0.912 41.242 42.059 0.158 0.000 0.933 136 L HN 0.289 nan 8.230 nan 0.000 0.449 137 T N -4.475 110.137 114.554 0.096 0.000 3.086 137 T HA 0.230 4.580 4.350 -0.000 0.000 0.250 137 T C 1.429 176.132 174.700 0.005 0.000 1.074 137 T CA 0.401 62.533 62.100 0.054 0.000 0.988 137 T CB 0.605 69.518 68.868 0.074 0.000 0.988 137 T HN 0.383 nan 8.240 nan 0.000 0.530 138 G N 1.085 109.865 108.800 -0.033 0.000 2.153 138 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 138 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 138 G C -0.115 174.560 174.900 -0.374 0.000 0.994 138 G CA 0.119 44.975 45.100 -0.407 0.000 0.698 138 G HN 0.630 nan 8.290 nan 0.000 0.521 139 Y N 1.069 121.324 120.300 -0.076 0.000 2.623 139 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 139 Y C 0.478 176.478 175.900 0.167 0.000 1.292 139 Y CA -0.987 57.118 58.100 0.009 0.000 1.840 139 Y CB -1.006 37.510 38.460 0.094 0.000 1.865 139 Y HN 0.538 nan 8.280 nan 0.000 0.440 140 F N -1.589 118.245 119.950 -0.194 0.000 2.769 140 F HA 0.443 4.970 4.527 0.000 0.000 0.313 140 F C -1.101 174.592 175.800 -0.178 0.000 1.146 140 F CA -1.420 56.471 58.000 -0.182 0.000 0.934 140 F CB 0.408 39.369 39.000 -0.066 0.000 1.283 140 F HN -0.254 nan 8.300 nan 0.000 0.443 141 T N 1.886 116.475 114.554 0.059 0.000 2.794 141 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 141 T C -0.293 174.431 174.700 0.041 0.000 0.949 141 T CA -0.478 61.602 62.100 -0.032 0.000 1.101 141 T CB 0.732 69.597 68.868 -0.004 0.000 0.905 141 T HN 0.759 nan 8.240 nan 0.000 0.516 142 K N 2.509 122.796 120.400 -0.190 0.000 2.416 142 K HA 0.037 4.357 4.320 -0.000 0.000 0.283 142 K C -0.106 176.322 176.600 -0.288 0.000 1.037 142 K CA -0.033 55.992 56.287 -0.438 0.000 0.995 142 K CB 0.041 32.059 32.500 -0.804 0.000 0.938 142 K HN 0.871 nan 8.250 nan 0.000 0.475 143 W N 0.576 121.944 121.300 0.113 0.000 2.589 143 W HA -0.284 4.376 4.660 -0.000 0.000 0.272 143 W C 0.730 177.271 176.519 0.036 0.000 1.060 143 W CA -0.247 57.127 57.345 0.048 0.000 0.533 143 W CB -1.945 27.523 29.460 0.012 0.000 2.084 143 W HN 0.777 nan 8.180 nan 0.000 1.371 144 G N -0.067 108.865 108.800 0.220 0.000 3.392 144 G HA2 0.283 4.243 3.960 -0.000 0.000 0.188 144 G HA3 0.283 4.243 3.960 -0.000 0.000 0.188 144 G C -0.085 174.897 174.900 0.137 0.000 1.485 144 G CA -0.098 45.088 45.100 0.144 0.000 0.943 144 G HN -0.043 nan 8.290 nan 0.000 0.627 145 D N 0.171 120.631 120.400 0.099 0.000 2.423 145 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 145 D C 1.191 177.538 176.300 0.077 0.000 1.142 145 D CA 1.708 55.757 54.000 0.082 0.000 0.884 145 D CB 1.209 42.040 40.800 0.052 0.000 1.199 145 D HN 0.763 nan 8.370 nan 0.000 0.438 146 G N 1.261 110.086 108.800 0.042 0.000 2.475 146 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 146 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 146 G C 0.436 175.348 174.900 0.019 0.000 1.127 146 G CA 0.160 45.241 45.100 -0.031 0.000 0.681 146 G HN 0.868 nan 8.290 nan 0.000 0.517 147 A N 1.023 123.908 122.820 0.108 0.000 2.515 147 A HA 0.649 4.969 4.320 -0.000 0.000 0.263 147 A C 0.822 178.547 177.584 0.235 0.000 1.096 147 A CA 1.798 53.941 52.037 0.177 0.000 0.769 147 A CB -0.317 18.827 19.000 0.241 0.000 1.040 147 A HN 2.184 nan 8.150 nan 0.000 0.505 148 S N 1.072 116.892 115.700 0.200 0.000 2.757 148 S HA 0.505 4.975 4.470 -0.000 0.000 0.285 148 S C -0.056 174.628 174.600 0.141 0.000 1.196 148 S CA -0.328 58.007 58.200 0.225 0.000 0.856 148 S CB 0.749 63.999 63.200 0.084 0.000 1.212 148 S HN 0.428 nan 8.310 nan 0.000 0.516 149 D N -0.535 119.878 120.400 0.022 0.000 2.216 149 D HA 0.237 4.877 4.640 -0.000 0.000 0.208 149 D C -0.594 175.360 176.300 -0.577 0.000 0.960 149 D CA 1.541 55.411 54.000 -0.216 0.000 0.861 149 D CB 0.080 40.792 40.800 -0.147 0.000 0.985 149 D HN 0.458 nan 8.370 nan 0.000 0.493 150 Y N -0.829 119.517 120.300 0.078 0.000 2.534 150 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 150 Y C -0.676 175.283 175.900 0.099 0.000 1.031 150 Y CA -1.389 56.792 58.100 0.135 0.000 1.022 150 Y CB 2.244 40.813 38.460 0.183 0.000 1.292 150 Y HN -0.216 nan 8.280 nan 0.000 0.459 151 A N 3.757 126.702 122.820 0.208 0.000 2.709 151 A HA 0.543 4.863 4.320 -0.000 0.000 0.332 151 A C -2.352 175.196 177.584 -0.061 0.000 1.241 151 A CA -1.593 50.461 52.037 0.029 0.000 0.782 151 A CB 0.441 19.382 19.000 -0.098 0.000 1.109 151 A HN 0.568 nan 8.150 nan 0.000 0.472 152 P HA -0.204 nan 4.420 nan 0.000 0.218 152 P C 0.925 178.090 177.300 -0.225 0.000 1.152 152 P CA 1.591 64.604 63.100 -0.144 0.000 0.857 152 P CB 0.015 31.727 31.700 0.020 0.000 0.787 153 I N -5.866 114.603 120.570 -0.168 0.000 3.856 153 I HA 0.276 4.446 4.170 -0.000 0.000 0.330 153 I C 1.243 177.233 176.117 -0.212 0.000 1.546 153 I CA -0.296 60.898 61.300 -0.177 0.000 1.132 153 I CB -0.100 37.821 38.000 -0.132 0.000 1.157 153 I HN -0.259 nan 8.210 nan 0.000 0.440 154 I N 2.346 122.763 120.570 -0.255 0.000 2.493 154 I HA -0.097 4.073 4.170 -0.000 0.000 0.254 154 I C 1.495 177.414 176.117 -0.330 0.000 1.160 154 I CA 1.538 62.648 61.300 -0.315 0.000 1.445 154 I CB -0.360 37.397 38.000 -0.406 0.000 1.086 154 I HN 0.335 nan 8.210 nan 0.000 0.433 155 N N 0.288 118.806 118.700 -0.302 0.000 2.268 155 N HA 0.221 4.961 4.740 -0.000 0.000 0.204 155 N C -0.355 174.969 175.510 -0.309 0.000 1.124 155 N CA 0.187 53.061 53.050 -0.293 0.000 0.838 155 N CB 0.306 38.648 38.487 -0.242 0.000 0.994 155 N HN 0.284 nan 8.380 nan 0.000 0.489 156 L N 0.802 121.857 121.223 -0.281 0.000 2.329 156 L HA 0.381 4.721 4.340 -0.000 0.000 0.279 156 L C -0.221 176.501 176.870 -0.247 0.000 1.014 156 L CA -0.921 53.787 54.840 -0.220 0.000 0.814 156 L CB 0.916 42.906 42.059 -0.115 0.000 1.257 156 L HN -0.025 nan 8.230 nan 0.000 0.424 157 Y N 1.349 121.634 120.300 -0.025 0.000 2.330 157 Y HA -0.015 4.535 4.550 -0.000 0.000 0.341 157 Y C 1.279 177.126 175.900 -0.089 0.000 1.278 157 Y CA -0.027 58.066 58.100 -0.012 0.000 1.453 157 Y CB 0.520 38.997 38.460 0.028 0.000 1.342 157 Y HN 0.485 nan 8.280 nan 0.000 0.590 158 K N 0.336 120.752 120.400 0.027 0.000 2.032 158 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 158 K C 1.929 178.368 176.600 -0.269 0.000 1.048 158 K CA 2.396 58.458 56.287 -0.374 0.000 0.927 158 K CB -0.813 31.260 32.500 -0.711 0.000 0.712 158 K HN 0.901 nan 8.250 nan 0.000 0.441 159 T N -1.000 113.609 114.554 0.091 0.000 2.699 159 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 159 T C 1.575 176.409 174.700 0.222 0.000 1.036 159 T CA 1.778 64.060 62.100 0.302 0.000 1.147 159 T CB -0.507 68.501 68.868 0.233 0.000 0.862 159 T HN 0.448 nan 8.240 nan 0.000 0.446 160 E N 0.838 121.141 120.200 0.172 0.000 2.152 160 E HA -0.003 4.347 4.350 -0.000 0.000 0.192 160 E C 2.441 179.094 176.600 0.088 0.000 0.983 160 E CA 0.817 57.346 56.400 0.214 0.000 0.818 160 E CB -0.351 29.507 29.700 0.262 0.000 0.758 160 E HN 0.351 nan 8.360 nan 0.000 0.467 161 V N 0.886 120.781 119.914 -0.032 0.000 2.343 161 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 161 V C 1.987 178.029 176.094 -0.087 0.000 1.051 161 V CA 1.476 63.698 62.300 -0.130 0.000 1.036 161 V CB -0.520 31.123 31.823 -0.299 0.000 0.654 161 V HN 0.440 nan 8.190 nan 0.000 0.451 162 W N 0.339 121.574 121.300 -0.108 0.000 2.358 162 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 162 W C 2.605 179.022 176.519 -0.170 0.000 1.208 162 W CA 1.893 59.160 57.345 -0.130 0.000 1.274 162 W CB -0.702 28.692 29.460 -0.110 0.000 1.138 162 W HN 0.379 nan 8.180 nan 0.000 0.515 163 E N 0.549 120.762 120.200 0.021 0.000 2.077 163 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 163 E C 2.015 178.418 176.600 -0.328 0.000 0.989 163 E CA 1.578 57.835 56.400 -0.239 0.000 0.800 163 E CB -0.806 28.588 29.700 -0.509 0.000 0.746 163 E HN 0.233 nan 8.360 nan 0.000 0.452 164 I N 0.284 120.689 120.570 -0.275 0.000 2.315 164 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 164 I C 2.342 178.383 176.117 -0.128 0.000 1.117 164 I CA 0.878 62.068 61.300 -0.184 0.000 1.404 164 I CB -0.400 37.565 38.000 -0.058 0.000 1.071 164 I HN 0.195 nan 8.210 nan 0.000 0.419 165 A N 1.206 123.964 122.820 -0.104 0.000 1.883 165 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 165 A C 2.295 179.786 177.584 -0.155 0.000 1.186 165 A CA 1.851 53.813 52.037 -0.124 0.000 0.624 165 A CB -0.484 18.478 19.000 -0.063 0.000 0.822 165 A HN 0.320 nan 8.150 nan 0.000 0.444 166 K N -0.609 119.722 120.400 -0.115 0.000 2.026 166 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 166 K C 2.237 178.764 176.600 -0.122 0.000 1.048 166 K CA 1.608 57.824 56.287 -0.119 0.000 0.929 166 K CB -0.215 32.221 32.500 -0.107 0.000 0.713 166 K HN 0.385 nan 8.250 nan 0.000 0.439 167 R N 0.890 121.312 120.500 -0.130 0.000 2.152 167 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 167 R C 2.242 178.500 176.300 -0.069 0.000 1.117 167 R CA 1.377 57.417 56.100 -0.100 0.000 0.981 167 R CB -0.353 29.878 30.300 -0.115 0.000 0.870 167 R HN 0.420 nan 8.270 nan 0.000 0.451 168 I N -4.079 116.439 120.570 -0.088 0.000 3.883 168 I HA 0.362 4.532 4.170 -0.000 0.000 0.326 168 I C 0.815 176.890 176.117 -0.069 0.000 1.283 168 I CA 0.589 61.862 61.300 -0.045 0.000 1.161 168 I CB 0.686 38.680 38.000 -0.011 0.000 1.012 168 I HN 0.183 nan 8.210 nan 0.000 0.421 169 G N 1.479 110.180 108.800 -0.164 0.000 2.159 169 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.227 169 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.227 169 G C 0.138 174.779 174.900 -0.433 0.000 0.986 169 G CA -0.011 44.992 45.100 -0.162 0.000 0.651 169 G HN 0.238 nan 8.290 nan 0.000 0.523 170 V N 2.002 121.483 119.914 -0.722 0.000 2.617 170 V HA 0.232 4.351 4.120 -0.000 0.000 0.304 170 V C -1.093 174.821 176.094 -0.300 0.000 1.040 170 V CA -0.407 61.421 62.300 -0.787 0.000 1.149 170 V CB 0.786 32.295 31.823 -0.522 0.000 0.914 170 V HN 0.189 nan 8.190 nan 0.000 0.487 171 P HA -0.060 nan 4.420 nan 0.000 0.259 171 P C 0.629 177.893 177.300 -0.060 0.000 1.163 171 P CA 0.440 63.508 63.100 -0.053 0.000 0.760 171 P CB 0.482 32.182 31.700 -0.001 0.000 0.762 172 E N 4.291 124.460 120.200 -0.053 0.000 2.118 172 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 172 E C 1.851 178.426 176.600 -0.043 0.000 0.992 172 E CA 1.566 57.933 56.400 -0.054 0.000 0.804 172 E CB -0.227 29.442 29.700 -0.052 0.000 0.741 172 E HN 0.437 nan 8.360 nan 0.000 0.458 173 R N -0.034 120.449 120.500 -0.028 0.000 2.189 173 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 173 R C 2.129 178.425 176.300 -0.007 0.000 1.092 173 R CA 1.362 57.449 56.100 -0.021 0.000 0.989 173 R CB -0.478 29.815 30.300 -0.012 0.000 0.876 173 R HN 0.222 nan 8.270 nan 0.000 0.457 174 I N 0.982 121.551 120.570 -0.002 0.000 2.235 174 I HA -0.170 4.000 4.170 -0.000 0.000 0.241 174 I C 2.240 178.390 176.117 0.055 0.000 1.085 174 I CA 0.712 62.024 61.300 0.021 0.000 1.378 174 I CB -0.149 37.858 38.000 0.010 0.000 1.076 174 I HN -0.047 nan 8.210 nan 0.000 0.415 175 V N 1.251 121.186 119.914 0.034 0.000 2.332 175 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 175 V C 2.220 178.315 176.094 0.001 0.000 1.055 175 V CA 1.916 64.273 62.300 0.095 0.000 1.038 175 V CB -0.739 31.092 31.823 0.013 0.000 0.651 175 V HN 0.409 nan 8.190 nan 0.000 0.450 176 K N -0.128 120.228 120.400 -0.073 0.000 2.365 176 K HA 0.007 4.327 4.320 -0.000 0.000 0.197 176 K C 1.041 177.595 176.600 -0.077 0.000 1.042 176 K CA -0.008 56.190 56.287 -0.149 0.000 0.987 176 K CB 0.056 32.483 32.500 -0.121 0.000 0.779 176 K HN 0.350 nan 8.250 nan 0.000 0.484 177 K N 2.380 122.787 120.400 0.012 0.000 2.518 177 K HA -0.081 4.239 4.320 -0.000 0.000 0.276 177 K C -0.087 176.568 176.600 0.091 0.000 0.974 177 K CA 0.123 56.437 56.287 0.045 0.000 0.986 177 K CB 0.450 32.989 32.500 0.064 0.000 0.901 177 K HN -0.298 nan 8.250 nan 0.000 0.497 178 K N 4.891 125.335 120.400 0.073 0.000 2.416 178 K HA 0.127 4.447 4.320 -0.000 0.000 0.283 178 K C -2.467 174.226 176.600 0.155 0.000 1.037 178 K CA -1.374 54.977 56.287 0.108 0.000 0.995 178 K CB 0.606 33.146 32.500 0.067 0.000 0.938 178 K HN 0.265 nan 8.250 nan 0.000 0.475 179 P HA 0.043 nan 4.420 nan 0.000 0.264 179 P C -1.326 176.070 177.300 0.160 0.000 1.193 179 P CA -0.015 63.219 63.100 0.223 0.000 0.763 179 P CB 0.985 32.889 31.700 0.340 0.000 0.810 180 S N 2.023 117.785 115.700 0.103 0.000 2.592 180 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 180 S C 0.716 175.325 174.600 0.015 0.000 1.169 180 S CA -0.182 58.046 58.200 0.046 0.000 0.958 180 S CB 0.856 64.052 63.200 -0.007 0.000 1.095 180 S HN 0.314 nan 8.310 nan 0.000 0.471 181 A N 2.947 125.757 122.820 -0.015 0.000 2.066 181 A HA 0.426 4.746 4.320 -0.000 0.000 0.218 181 A C 1.736 179.262 177.584 -0.097 0.000 1.157 181 A CA 1.169 53.166 52.037 -0.067 0.000 0.670 181 A CB -1.190 17.711 19.000 -0.166 0.000 0.804 181 A HN 2.305 nan 8.150 nan 0.000 0.453 182 G N -1.956 106.750 108.800 -0.156 0.000 2.143 182 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.248 182 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.248 182 G C 0.526 175.420 174.900 -0.009 0.000 0.991 182 G CA 0.511 45.563 45.100 -0.080 0.000 0.689 182 G HN 0.383 nan 8.290 nan 0.000 0.522 183 L N -1.553 119.564 121.223 -0.176 0.000 2.291 183 L HA 0.334 4.674 4.340 -0.000 0.000 0.214 183 L C 1.284 178.375 176.870 0.368 0.000 1.120 183 L CA 1.923 56.779 54.840 0.027 0.000 0.799 183 L CB -0.516 41.496 42.059 -0.079 0.000 0.925 183 L HN 0.731 nan 8.230 nan 0.000 0.446 184 W N -3.022 118.356 121.300 0.130 0.000 3.248 184 W HA 0.578 5.238 4.660 0.000 0.000 0.311 184 W C -0.660 175.689 176.519 -0.284 0.000 1.258 184 W CA -1.586 55.746 57.345 -0.021 0.000 1.191 184 W CB 0.158 29.652 29.460 0.057 0.000 1.389 184 W HN -0.280 nan 8.180 nan 0.000 0.561 185 E N 1.392 121.448 120.200 -0.240 0.000 2.529 185 E HA 0.373 4.723 4.350 -0.000 0.000 0.259 185 E C 1.203 177.846 176.600 0.071 0.000 0.966 185 E CA 2.190 58.463 56.400 -0.211 0.000 0.937 185 E CB 0.307 29.889 29.700 -0.196 0.000 0.923 185 E HN 1.168 nan 8.360 nan 0.000 0.468 186 G N 2.402 111.197 108.800 -0.009 0.000 2.179 186 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.260 186 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.260 186 G C 0.234 175.175 174.900 0.070 0.000 0.977 186 G CA 0.328 45.464 45.100 0.061 0.000 0.641 186 G HN 0.577 nan 8.290 nan 0.000 0.533 187 Q N 0.842 120.562 119.800 -0.133 0.000 2.289 187 Q HA 0.486 4.826 4.340 -0.000 0.000 0.273 187 Q C -0.690 175.234 176.000 -0.127 0.000 1.029 187 Q CA 0.657 56.272 55.803 -0.315 0.000 0.896 187 Q CB 0.354 28.398 28.738 -1.156 0.000 1.182 187 Q HN 0.196 nan 8.270 nan 0.000 0.385 188 T N 4.857 119.409 114.554 -0.003 0.000 2.881 188 T HA 0.100 4.450 4.350 -0.000 0.000 0.291 188 T C -0.338 174.393 174.700 0.053 0.000 0.990 188 T CA -0.783 61.339 62.100 0.036 0.000 0.976 188 T CB 1.317 70.215 68.868 0.050 0.000 0.970 188 T HN 0.610 nan 8.240 nan 0.000 0.438 189 D N 2.076 122.526 120.400 0.082 0.000 2.127 189 D HA -0.152 4.488 4.640 -0.000 0.000 0.190 189 D C 1.833 178.008 176.300 -0.208 0.000 1.000 189 D CA 1.628 55.613 54.000 -0.025 0.000 0.839 189 D CB 0.179 41.097 40.800 0.197 0.000 0.955 189 D HN 0.690 nan 8.370 nan 0.000 0.446 190 E N 0.079 120.219 120.200 -0.099 0.000 2.204 190 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 190 E C 1.357 177.896 176.600 -0.102 0.000 0.990 190 E CA 0.861 57.170 56.400 -0.152 0.000 0.821 190 E CB 0.016 29.696 29.700 -0.034 0.000 0.750 190 E HN 0.351 nan 8.360 nan 0.000 0.477 191 D N 0.575 120.952 120.400 -0.038 0.000 2.162 191 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 191 D C 1.828 178.128 176.300 -0.000 0.000 0.967 191 D CA 0.691 54.690 54.000 -0.002 0.000 0.840 191 D CB 0.040 40.866 40.800 0.042 0.000 0.972 191 D HN 0.108 nan 8.370 nan 0.000 0.482 192 E N 0.660 120.859 120.200 -0.001 0.000 2.072 192 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 192 E C 2.446 179.007 176.600 -0.065 0.000 0.982 192 E CA 0.325 56.748 56.400 0.039 0.000 0.803 192 E CB -0.200 29.591 29.700 0.152 0.000 0.755 192 E HN 0.341 nan 8.360 nan 0.000 0.453 193 L N -0.265 120.825 121.223 -0.221 0.000 2.313 193 L HA 0.069 4.409 4.340 -0.000 0.000 0.214 193 L C 1.243 178.025 176.870 -0.147 0.000 1.119 193 L CA 0.552 55.246 54.840 -0.243 0.000 0.809 193 L CB -0.396 41.410 42.059 -0.423 0.000 0.933 193 L HN 0.203 nan 8.230 nan 0.000 0.449 194 G N 1.507 110.238 108.800 -0.115 0.000 2.298 194 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 194 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 194 G C -0.217 174.634 174.900 -0.081 0.000 1.075 194 G CA 0.628 45.684 45.100 -0.072 0.000 0.960 194 G HN 0.368 nan 8.290 nan 0.000 0.502 195 I N -1.350 119.154 120.570 -0.110 0.000 2.614 195 I HA 0.446 4.616 4.170 -0.000 0.000 0.300 195 I C 0.172 176.212 176.117 -0.128 0.000 1.825 195 I CA -0.230 61.012 61.300 -0.098 0.000 0.951 195 I CB 1.136 39.077 38.000 -0.097 0.000 1.487 195 I HN 0.620 nan 8.210 nan 0.000 0.581 196 S N 4.028 119.692 115.700 -0.060 0.000 2.603 196 S HA 0.321 4.791 4.470 -0.000 0.000 0.268 196 S C 0.564 175.164 174.600 0.001 0.000 1.317 196 S CA -0.160 58.038 58.200 -0.004 0.000 1.012 196 S CB 0.897 64.128 63.200 0.052 0.000 0.926 196 S HN 0.614 nan 8.310 nan 0.000 0.539 197 Y N 0.960 121.344 120.300 0.140 0.000 2.352 197 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 197 Y C 2.729 178.721 175.900 0.153 0.000 1.136 197 Y CA 1.365 59.559 58.100 0.156 0.000 1.227 197 Y CB -0.359 38.245 38.460 0.240 0.000 0.991 197 Y HN 0.731 nan 8.280 nan 0.000 0.545 198 N N 0.443 119.324 118.700 0.301 0.000 2.084 198 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 198 N C 1.864 177.439 175.510 0.107 0.000 1.030 198 N CA 1.131 54.293 53.050 0.186 0.000 0.849 198 N CB -0.306 38.255 38.487 0.123 0.000 1.012 198 N HN 0.330 nan 8.380 nan 0.000 0.423 199 L N 1.055 122.324 121.223 0.077 0.000 2.156 199 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 199 L C 2.192 179.084 176.870 0.036 0.000 1.095 199 L CA 0.929 55.795 54.840 0.044 0.000 0.770 199 L CB -0.872 41.200 42.059 0.020 0.000 0.914 199 L HN 0.165 nan 8.230 nan 0.000 0.439 200 L N -0.425 120.818 121.223 0.033 0.000 2.005 200 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 200 L C 1.996 178.898 176.870 0.052 0.000 1.072 200 L CA 1.945 56.798 54.840 0.022 0.000 0.744 200 L CB -0.983 41.061 42.059 -0.025 0.000 0.895 200 L HN 0.245 nan 8.230 nan 0.000 0.433 201 D N -0.334 120.108 120.400 0.070 0.000 2.182 201 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 201 D C 2.123 178.362 176.300 -0.101 0.000 0.986 201 D CA 1.129 55.090 54.000 -0.065 0.000 0.847 201 D CB -0.097 40.676 40.800 -0.045 0.000 0.942 201 D HN 0.459 nan 8.370 nan 0.000 0.467 202 E N 0.042 120.256 120.200 0.024 0.000 2.106 202 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 202 E C 2.392 179.081 176.600 0.148 0.000 0.984 202 E CA 0.439 56.923 56.400 0.141 0.000 0.806 202 E CB 0.003 29.775 29.700 0.119 0.000 0.750 202 E HN 0.423 nan 8.360 nan 0.000 0.458 203 I N 0.696 121.306 120.570 0.066 0.000 2.277 203 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 203 I C 2.488 178.628 176.117 0.038 0.000 1.094 203 I CA 0.634 61.956 61.300 0.036 0.000 1.393 203 I CB -0.271 37.741 38.000 0.021 0.000 1.078 203 I HN 0.032 nan 8.210 nan 0.000 0.417 204 L N -0.329 120.930 121.223 0.060 0.000 2.046 204 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 204 L C 2.559 179.511 176.870 0.136 0.000 1.077 204 L CA 1.546 56.457 54.840 0.118 0.000 0.747 204 L CB -0.739 41.460 42.059 0.234 0.000 0.896 204 L HN 0.457 nan 8.230 nan 0.000 0.432 205 W N 1.718 122.908 121.300 -0.184 0.000 2.335 205 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 205 W C 2.640 179.136 176.519 -0.039 0.000 1.213 205 W CA 1.527 58.776 57.345 -0.159 0.000 1.274 205 W CB -0.301 28.981 29.460 -0.296 0.000 1.148 205 W HN -0.061 nan 8.180 nan 0.000 0.498 206 R N -0.625 119.700 120.500 -0.292 0.000 2.119 206 R HA -0.050 4.290 4.340 -0.000 0.000 0.222 206 R C 2.455 178.617 176.300 -0.230 0.000 1.088 206 R CA 1.549 57.371 56.100 -0.464 0.000 0.984 206 R CB -0.672 29.419 30.300 -0.349 0.000 0.884 206 R HN 0.304 nan 8.270 nan 0.000 0.447 207 M N 0.163 119.702 119.600 -0.101 0.000 2.248 207 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 207 M C 1.355 177.645 176.300 -0.018 0.000 1.079 207 M CA 1.421 56.691 55.300 -0.050 0.000 1.150 207 M CB 0.413 33.005 32.600 -0.013 0.000 1.366 207 M HN 0.035 nan 8.290 nan 0.000 0.433 208 I N -0.307 120.280 120.570 0.029 0.000 2.729 208 I HA -0.073 4.097 4.170 -0.000 0.000 0.256 208 I C 1.562 177.718 176.117 0.064 0.000 1.115 208 I CA 0.955 62.294 61.300 0.066 0.000 1.446 208 I CB -1.454 36.627 38.000 0.135 0.000 1.176 208 I HN 0.191 nan 8.210 nan 0.000 0.446 209 D N 1.051 121.502 120.400 0.086 0.000 2.137 209 D HA 0.000 4.640 4.640 -0.000 0.000 0.202 209 D C 2.384 178.672 176.300 -0.020 0.000 0.970 209 D CA 1.108 55.163 54.000 0.091 0.000 0.837 209 D CB 0.042 40.989 40.800 0.246 0.000 0.981 209 D HN 0.226 nan 8.370 nan 0.000 0.475 210 L N -0.210 120.920 121.223 -0.157 0.000 2.307 210 L HA 0.133 4.473 4.340 -0.000 0.000 0.211 210 L C 0.395 177.189 176.870 -0.126 0.000 1.099 210 L CA 0.184 54.905 54.840 -0.197 0.000 0.816 210 L CB -0.144 41.673 42.059 -0.403 0.000 0.952 210 L HN -0.075 nan 8.230 nan 0.000 0.455 211 K N 0.953 121.291 120.400 -0.103 0.000 3.181 211 K HA -0.139 4.181 4.320 -0.000 0.000 0.269 211 K C -0.485 176.066 176.600 -0.081 0.000 1.097 211 K CA 0.314 56.560 56.287 -0.067 0.000 0.783 211 K CB -1.733 30.743 32.500 -0.040 0.000 1.267 211 K HN 0.269 nan 8.250 nan 0.000 0.484 212 I N 1.173 121.676 120.570 -0.112 0.000 2.342 212 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 212 I C 1.517 177.588 176.117 -0.077 0.000 1.010 212 I CA -0.255 60.980 61.300 -0.107 0.000 1.308 212 I CB 1.179 39.085 38.000 -0.156 0.000 1.400 212 I HN 0.251 nan 8.210 nan 0.000 0.488 213 G N 4.756 113.521 108.800 -0.058 0.000 2.583 213 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.230 213 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.230 213 G C 0.778 175.653 174.900 -0.042 0.000 1.249 213 G CA -0.310 44.764 45.100 -0.043 0.000 0.857 213 G HN 0.696 nan 8.290 nan 0.000 0.569 214 K N 0.832 121.213 120.400 -0.032 0.000 2.044 214 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 214 K C 2.387 178.971 176.600 -0.027 0.000 1.049 214 K CA 1.777 58.048 56.287 -0.027 0.000 0.927 214 K CB -0.052 32.435 32.500 -0.020 0.000 0.713 214 K HN 0.530 nan 8.250 nan 0.000 0.443 215 E N 0.952 121.137 120.200 -0.025 0.000 2.051 215 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 215 E C 2.045 178.629 176.600 -0.026 0.000 0.991 215 E CA 1.344 57.730 56.400 -0.022 0.000 0.799 215 E CB -0.201 29.488 29.700 -0.020 0.000 0.748 215 E HN 0.366 nan 8.360 nan 0.000 0.449 216 E N 0.732 120.912 120.200 -0.033 0.000 2.118 216 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 216 E C 2.106 178.680 176.600 -0.043 0.000 0.992 216 E CA 0.677 57.054 56.400 -0.040 0.000 0.804 216 E CB -0.182 29.487 29.700 -0.052 0.000 0.741 216 E HN 0.211 nan 8.360 nan 0.000 0.458 217 I N 1.018 121.560 120.570 -0.047 0.000 2.113 217 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 217 I C 2.355 178.457 176.117 -0.024 0.000 1.070 217 I CA 1.486 62.760 61.300 -0.044 0.000 1.332 217 I CB -1.652 36.322 38.000 -0.043 0.000 1.044 217 I HN 0.097 nan 8.210 nan 0.000 0.402 218 A N 2.095 124.903 122.820 -0.020 0.000 1.884 218 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 218 A C 2.347 179.925 177.584 -0.009 0.000 1.197 218 A CA 3.011 55.040 52.037 -0.012 0.000 0.637 218 A CB -0.817 18.176 19.000 -0.013 0.000 0.827 218 A HN 0.640 nan 8.150 nan 0.000 0.450 219 K N -0.745 119.648 120.400 -0.012 0.000 2.031 219 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 219 K C 0.647 177.243 176.600 -0.007 0.000 1.049 219 K CA 1.493 57.775 56.287 -0.009 0.000 0.939 219 K CB -0.595 31.898 32.500 -0.011 0.000 0.717 219 K HN 0.190 nan 8.250 nan 0.000 0.438 220 D N 0.190 120.583 120.400 -0.012 0.000 2.389 220 D HA -0.029 4.611 4.640 -0.000 0.000 0.250 220 D C 0.376 176.680 176.300 0.007 0.000 1.136 220 D CA 0.611 54.605 54.000 -0.008 0.000 0.945 220 D CB 0.276 41.060 40.800 -0.027 0.000 0.890 220 D HN 0.199 nan 8.370 nan 0.000 0.525 221 L N -2.090 119.138 121.223 0.008 0.000 4.114 221 L HA 0.252 4.592 4.340 -0.000 0.000 0.398 221 L C 0.862 177.739 176.870 0.012 0.000 1.159 221 L CA 0.561 55.412 54.840 0.018 0.000 1.399 221 L CB 0.166 42.238 42.059 0.023 0.000 1.605 221 L HN 0.013 nan 8.230 nan 0.000 0.629 222 G N 2.103 110.906 108.800 0.006 0.000 2.371 222 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.299 222 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.299 222 G C 0.139 175.040 174.900 0.002 0.000 1.014 222 G CA 0.937 46.039 45.100 0.003 0.000 1.097 222 G HN 0.859 nan 8.290 nan 0.000 0.512 223 I N -3.320 117.250 120.570 0.000 0.000 2.730 223 I HA 0.731 4.901 4.170 -0.000 0.000 0.298 223 I C -2.472 173.642 176.117 -0.004 0.000 1.089 223 I CA -3.468 57.832 61.300 -0.001 0.000 1.041 223 I CB 2.168 40.169 38.000 0.001 0.000 1.235 223 I HN -0.137 nan 8.210 nan 0.000 0.423 224 P HA 0.027 nan 4.420 nan 0.000 0.265 224 P C 0.525 177.820 177.300 -0.008 0.000 1.193 224 P CA -0.218 62.877 63.100 -0.007 0.000 0.765 224 P CB 0.699 32.395 31.700 -0.007 0.000 0.823 225 L N 3.373 124.590 121.223 -0.009 0.000 2.187 225 L HA -0.190 4.150 4.340 -0.000 0.000 0.213 225 L C 1.950 178.813 176.870 -0.011 0.000 1.100 225 L CA 1.893 56.727 54.840 -0.010 0.000 0.765 225 L CB -1.004 41.049 42.059 -0.011 0.000 0.904 225 L HN 0.259 nan 8.230 nan 0.000 0.437 226 S N -0.396 115.298 115.700 -0.010 0.000 2.353 226 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 226 S C 1.829 176.421 174.600 -0.012 0.000 1.035 226 S CA 1.637 59.831 58.200 -0.011 0.000 1.025 226 S CB -0.690 62.504 63.200 -0.010 0.000 0.902 226 S HN 0.459 nan 8.310 nan 0.000 0.440 227 L N 1.957 123.173 121.223 -0.012 0.000 2.079 227 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 227 L C 2.153 179.014 176.870 -0.014 0.000 1.081 227 L CA 1.493 56.324 54.840 -0.015 0.000 0.752 227 L CB -0.623 41.428 42.059 -0.013 0.000 0.896 227 L HN 0.155 nan 8.230 nan 0.000 0.433 228 V N 0.270 120.177 119.914 -0.012 0.000 2.379 228 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 228 V C 2.536 178.622 176.094 -0.012 0.000 1.044 228 V CA 1.733 64.026 62.300 -0.012 0.000 1.036 228 V CB -0.870 30.945 31.823 -0.013 0.000 0.664 228 V HN 0.713 nan 8.190 nan 0.000 0.453 229 E N 0.502 120.694 120.200 -0.012 0.000 2.106 229 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 229 E C 2.379 178.972 176.600 -0.012 0.000 0.984 229 E CA 1.076 57.468 56.400 -0.012 0.000 0.806 229 E CB -0.333 29.360 29.700 -0.011 0.000 0.750 229 E HN 0.401 nan 8.360 nan 0.000 0.458 230 R N 0.910 121.401 120.500 -0.014 0.000 2.082 230 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 230 R C 2.455 178.744 176.300 -0.018 0.000 1.136 230 R CA 1.813 57.902 56.100 -0.017 0.000 0.935 230 R CB -0.656 29.631 30.300 -0.021 0.000 0.842 230 R HN 0.209 nan 8.270 nan 0.000 0.430 231 V N 1.138 121.041 119.914 -0.018 0.000 2.252 231 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 231 V C 2.408 178.498 176.094 -0.007 0.000 1.056 231 V CA 2.245 64.537 62.300 -0.014 0.000 1.022 231 V CB -0.633 31.186 31.823 -0.008 0.000 0.641 231 V HN 0.486 nan 8.190 nan 0.000 0.445 232 E N -0.321 119.875 120.200 -0.006 0.000 2.209 232 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 232 E C 2.133 178.728 176.600 -0.008 0.000 0.993 232 E CA 1.532 57.929 56.400 -0.005 0.000 0.819 232 E CB 0.021 29.717 29.700 -0.007 0.000 0.745 232 E HN 0.659 nan 8.360 nan 0.000 0.477 233 E N 0.392 120.586 120.200 -0.010 0.000 2.046 233 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 233 E C 2.058 178.650 176.600 -0.012 0.000 0.982 233 E CA 0.873 57.267 56.400 -0.010 0.000 0.800 233 E CB -0.192 29.502 29.700 -0.010 0.000 0.756 233 E HN 0.296 nan 8.360 nan 0.000 0.449 234 L N 0.255 121.469 121.223 -0.015 0.000 2.079 234 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 234 L C 2.428 179.281 176.870 -0.028 0.000 1.081 234 L CA 1.103 55.932 54.840 -0.019 0.000 0.752 234 L CB -0.475 41.573 42.059 -0.019 0.000 0.896 234 L HN 0.234 nan 8.230 nan 0.000 0.433 235 I N -0.680 119.877 120.570 -0.021 0.000 2.252 235 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 235 I C 2.748 178.842 176.117 -0.038 0.000 1.102 235 I CA 0.957 62.240 61.300 -0.029 0.000 1.385 235 I CB -0.346 37.650 38.000 -0.007 0.000 1.064 235 I HN 0.204 nan 8.210 nan 0.000 0.414 236 K N 1.843 122.230 120.400 -0.021 0.000 2.025 236 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 236 K C 1.853 178.450 176.600 -0.004 0.000 1.049 236 K CA 1.583 57.862 56.287 -0.013 0.000 0.933 236 K CB -0.127 32.368 32.500 -0.007 0.000 0.714 236 K HN 0.207 nan 8.250 nan 0.000 0.438 237 K N 0.652 121.051 120.400 -0.002 0.000 2.555 237 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 237 K C 1.231 177.854 176.600 0.039 0.000 1.032 237 K CA 0.967 57.270 56.287 0.027 0.000 1.004 237 K CB 0.120 32.628 32.500 0.014 0.000 0.804 237 K HN 0.184 nan 8.250 nan 0.000 0.496 238 S N -0.916 114.742 115.700 -0.071 0.000 2.701 238 S HA 0.023 4.493 4.470 -0.000 0.000 0.242 238 S C 1.237 175.638 174.600 -0.331 0.000 1.025 238 S CA -0.501 57.534 58.200 -0.275 0.000 1.016 238 S CB 0.138 63.171 63.200 -0.278 0.000 0.977 238 S HN 0.341 nan 8.310 nan 0.000 0.546 239 E N 2.346 122.458 120.200 -0.147 0.000 2.209 239 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 239 E C 1.625 178.155 176.600 -0.116 0.000 0.993 239 E CA 1.758 58.088 56.400 -0.117 0.000 0.819 239 E CB -1.091 28.589 29.700 -0.033 0.000 0.745 239 E HN 0.987 nan 8.360 nan 0.000 0.477 240 H N 0.635 119.649 119.070 -0.094 0.000 2.545 240 H HA 0.140 4.696 4.556 0.000 0.000 0.282 240 H C 1.370 176.627 175.328 -0.118 0.000 1.020 240 H CA 0.957 56.957 56.048 -0.081 0.000 1.243 240 H CB 0.071 29.787 29.762 -0.076 0.000 1.377 240 H HN 0.063 nan 8.280 nan 0.000 0.581 241 K N 0.379 120.399 120.400 -0.633 0.000 2.393 241 K HA 0.177 4.497 4.320 -0.000 0.000 0.193 241 K C 0.690 177.204 176.600 -0.143 0.000 1.026 241 K CA 0.049 56.051 56.287 -0.475 0.000 1.064 241 K CB 0.482 32.551 32.500 -0.719 0.000 0.833 241 K HN 0.293 nan 8.250 nan 0.000 0.521 242 R N 1.586 121.986 120.500 -0.166 0.000 2.696 242 R HA 0.133 4.473 4.340 -0.000 0.000 0.355 242 R C -0.510 175.826 176.300 0.060 0.000 1.138 242 R CA -0.146 55.898 56.100 -0.094 0.000 1.059 242 R CB 0.346 30.424 30.300 -0.370 0.000 1.380 242 R HN 0.124 nan 8.270 nan 0.000 0.578 243 R N -0.957 119.589 120.500 0.077 0.000 2.663 243 R HA 0.316 4.656 4.340 -0.000 0.000 0.267 243 R C -1.167 175.244 176.300 0.185 0.000 1.038 243 R CA -0.908 55.265 56.100 0.121 0.000 0.886 243 R CB 0.877 31.229 30.300 0.086 0.000 1.249 243 R HN -0.094 nan 8.270 nan 0.000 0.463 244 L N 1.350 122.695 121.223 0.204 0.000 2.472 244 L HA 0.357 4.697 4.340 -0.000 0.000 0.260 244 L C -1.738 175.265 176.870 0.222 0.000 1.209 244 L CA -2.083 52.917 54.840 0.266 0.000 0.817 244 L CB 0.306 42.467 42.059 0.169 0.000 1.106 244 L HN 0.454 nan 8.230 nan 0.000 0.479 245 P HA 0.007 nan 4.420 nan 0.000 0.260 245 P C -0.613 176.750 177.300 0.105 0.000 1.172 245 P CA 0.331 63.537 63.100 0.176 0.000 0.760 245 P CB 0.133 31.916 31.700 0.138 0.000 0.773 246 I N 0.358 120.981 120.570 0.087 0.000 2.793 246 I HA 0.897 5.067 4.170 -0.000 0.000 0.313 246 I C 0.327 176.465 176.117 0.035 0.000 0.998 246 I CA -0.728 60.603 61.300 0.052 0.000 1.140 246 I CB 2.157 40.180 38.000 0.039 0.000 1.327 246 I HN 0.353 nan 8.210 nan 0.000 0.491 247 G N 2.292 111.099 108.800 0.012 0.000 2.866 247 G HA2 0.707 4.667 3.960 -0.000 0.000 0.289 247 G HA3 0.707 4.667 3.960 -0.000 0.000 0.289 247 G C -2.867 171.989 174.900 -0.073 0.000 1.396 247 G CA -1.029 44.073 45.100 0.002 0.000 0.848 247 G HN 0.648 nan 8.290 nan 0.000 0.515 248 P HA 0.472 nan 4.420 nan 0.000 0.275 248 P C -0.371 176.471 177.300 -0.763 0.000 1.228 248 P CA -0.175 62.707 63.100 -0.364 0.000 0.786 248 P CB 1.490 32.996 31.700 -0.322 0.000 0.927 249 S N 0.455 115.718 115.700 -0.729 0.000 2.687 249 S HA 0.557 5.027 4.470 -0.000 0.000 0.283 249 S C -0.160 173.835 174.600 -1.009 0.000 1.170 249 S CA -0.302 57.485 58.200 -0.689 0.000 1.008 249 S CB 0.313 63.347 63.200 -0.276 0.000 1.026 249 S HN 0.405 nan 8.310 nan 0.000 0.541 250 F N -0.329 119.626 119.950 0.009 0.000 2.859 250 F HA 0.327 4.854 4.527 -0.000 0.000 0.324 250 F C 1.517 177.321 175.800 0.007 0.000 1.158 250 F CA -0.576 57.428 58.000 0.007 0.000 1.147 250 F CB -0.176 38.828 39.000 0.007 0.000 1.137 250 F HN 0.608 nan 8.300 nan 0.000 0.516 251 E N 1.723 121.981 120.200 0.095 0.000 2.049 251 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 251 E C 1.595 178.234 176.600 0.065 0.000 1.007 251 E CA 2.209 58.651 56.400 0.070 0.000 0.809 251 E CB -0.009 29.709 29.700 0.030 0.000 0.749 251 E HN 0.437 nan 8.360 nan 0.000 0.450 252 D N -0.086 120.345 120.400 0.052 0.000 2.378 252 D HA -0.126 4.514 4.640 -0.000 0.000 0.227 252 D C 1.462 177.798 176.300 0.060 0.000 1.012 252 D CA 0.439 54.466 54.000 0.044 0.000 0.905 252 D CB -0.119 40.698 40.800 0.029 0.000 0.895 252 D HN 0.353 nan 8.370 nan 0.000 0.532 253 L N -0.163 121.117 121.223 0.094 0.000 2.693 253 L HA 0.299 4.639 4.340 -0.000 0.000 0.235 253 L C 0.890 177.801 176.870 0.069 0.000 1.127 253 L CA -0.333 54.563 54.840 0.095 0.000 0.914 253 L CB 0.259 42.412 42.059 0.158 0.000 1.193 253 L HN -0.086 nan 8.230 nan 0.000 0.502 254 I N 0.402 121.013 120.570 0.067 0.000 2.754 254 I HA 0.065 4.235 4.170 -0.000 0.000 0.285 254 I C -0.051 176.084 176.117 0.029 0.000 1.166 254 I CA 0.140 61.467 61.300 0.045 0.000 1.417 254 I CB 0.981 39.009 38.000 0.047 0.000 1.382 254 I HN -0.231 nan 8.210 nan 0.000 0.588 255 V N 3.462 123.387 119.914 0.018 0.000 3.074 255 V HA 0.961 5.081 4.120 -0.000 0.000 0.314 255 V C 0.271 176.371 176.094 0.010 0.000 1.117 255 V CA -0.431 61.876 62.300 0.013 0.000 1.014 255 V CB 1.893 33.721 31.823 0.008 0.000 1.057 255 V HN 1.032 nan 8.190 nan 0.000 0.438 256 G N 0.000 108.805 108.800 0.009 0.000 5.446 256 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 256 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 256 G CA 0.000 45.104 45.100 0.007 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925