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_B 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 0.000 175.599 176.300 -1.168 0.000 1.140 1 M CA 0.000 54.916 55.300 -0.640 0.000 0.988 1 M CB 0.000 32.400 32.600 -0.334 0.000 1.302 2 R N 2.049 121.456 120.500 -1.821 0.000 2.679 2 R HA 0.559 4.899 4.340 -0.000 0.000 0.268 2 R C -1.186 174.797 176.300 -0.529 0.000 1.044 2 R CA 0.165 55.535 56.100 -1.216 0.000 1.105 2 R CB 0.256 29.891 30.300 -1.109 0.000 0.989 2 R HN 0.728 nan 8.270 nan 0.000 0.447 3 I N 6.056 126.437 120.570 -0.315 0.000 2.382 3 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 3 I C -0.369 175.606 176.117 -0.237 0.000 1.002 3 I CA -0.564 60.606 61.300 -0.217 0.000 1.135 3 I CB 1.396 39.320 38.000 -0.126 0.000 1.288 3 I HN 0.471 nan 8.210 nan 0.000 0.448 4 L N 4.804 125.797 121.223 -0.383 0.000 2.334 4 L HA 0.421 4.761 4.340 -0.000 0.000 0.270 4 L C 0.034 176.600 176.870 -0.507 0.000 1.018 4 L CA -0.704 53.859 54.840 -0.461 0.000 0.811 4 L CB 1.495 43.191 42.059 -0.606 0.000 1.271 4 L HN 0.485 nan 8.230 nan 0.000 0.443 5 D N 0.254 120.462 120.400 -0.320 0.000 2.522 5 D HA 0.085 4.725 4.640 -0.000 0.000 0.218 5 D C 0.738 176.942 176.300 -0.160 0.000 1.149 5 D CA -0.196 53.693 54.000 -0.184 0.000 0.981 5 D CB 0.283 41.028 40.800 -0.091 0.000 1.041 5 D HN 0.267 nan 8.370 nan 0.000 0.518 6 Y N 1.285 121.574 120.300 -0.019 0.000 2.062 6 Y HA -0.263 4.287 4.550 -0.000 0.000 0.276 6 Y C 2.100 177.992 175.900 -0.014 0.000 1.189 6 Y CA 1.459 59.548 58.100 -0.018 0.000 1.130 6 Y CB -0.285 38.164 38.460 -0.017 0.000 0.959 6 Y HN 0.370 nan 8.280 nan 0.000 0.499 7 D N -0.249 120.238 120.400 0.145 0.000 2.158 7 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 7 D C 1.953 178.281 176.300 0.047 0.000 0.995 7 D CA 1.231 55.279 54.000 0.080 0.000 0.846 7 D CB -0.002 40.832 40.800 0.056 0.000 0.941 7 D HN 0.285 nan 8.370 nan 0.000 0.456 8 K N 0.278 120.693 120.400 0.025 0.000 2.186 8 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 8 K C 2.242 178.842 176.600 -0.000 0.000 1.052 8 K CA 0.080 56.371 56.287 0.006 0.000 0.965 8 K CB -0.336 32.157 32.500 -0.011 0.000 0.746 8 K HN 0.083 nan 8.250 nan 0.000 0.457 9 V N 2.075 121.986 119.914 -0.006 0.000 2.261 9 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 9 V C 2.371 178.473 176.094 0.013 0.000 1.047 9 V CA 1.538 63.830 62.300 -0.013 0.000 1.015 9 V CB -0.434 31.378 31.823 -0.018 0.000 0.642 9 V HN 0.160 nan 8.190 nan 0.000 0.446 10 I N -0.017 120.580 120.570 0.046 0.000 2.151 10 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 10 I C 2.601 178.738 176.117 0.033 0.000 1.080 10 I CA 1.879 63.205 61.300 0.044 0.000 1.339 10 I CB -0.500 37.533 38.000 0.056 0.000 1.039 10 I HN 0.423 nan 8.210 nan 0.000 0.409 11 E N 0.319 120.536 120.200 0.029 0.000 2.085 11 E HA -0.280 4.069 4.350 -0.000 0.000 0.194 11 E C 2.286 178.902 176.600 0.026 0.000 0.994 11 E CA 1.139 57.554 56.400 0.025 0.000 0.801 11 E CB -0.208 29.504 29.700 0.019 0.000 0.743 11 E HN 0.395 nan 8.360 nan 0.000 0.453 12 R N 0.880 121.391 120.500 0.019 0.000 2.092 12 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 12 R C 2.290 178.618 176.300 0.048 0.000 1.119 12 R CA 0.934 57.048 56.100 0.024 0.000 0.970 12 R CB -0.099 30.201 30.300 0.000 0.000 0.864 12 R HN 0.135 nan 8.270 nan 0.000 0.440 13 I N 0.836 121.420 120.570 0.023 0.000 2.179 13 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 13 I C 2.139 178.315 176.117 0.097 0.000 1.088 13 I CA 1.197 62.517 61.300 0.032 0.000 1.357 13 I CB -0.238 37.757 38.000 -0.008 0.000 1.051 13 I HN 0.240 nan 8.210 nan 0.000 0.409 14 L N 0.317 121.578 121.223 0.063 0.000 2.042 14 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 14 L C 2.517 179.417 176.870 0.050 0.000 1.076 14 L CA 1.582 56.455 54.840 0.054 0.000 0.749 14 L CB -0.695 41.386 42.059 0.036 0.000 0.893 14 L HN 0.301 nan 8.230 nan 0.000 0.432 15 E N -0.375 119.857 120.200 0.052 0.000 2.106 15 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 15 E C 2.046 178.664 176.600 0.030 0.000 0.984 15 E CA 1.255 57.673 56.400 0.030 0.000 0.806 15 E CB -0.185 29.533 29.700 0.031 0.000 0.750 15 E HN 0.387 nan 8.360 nan 0.000 0.458 16 F N 1.573 121.478 119.950 -0.076 0.000 2.102 16 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 16 F C 2.023 177.733 175.800 -0.148 0.000 1.105 16 F CA 1.367 59.297 58.000 -0.116 0.000 1.239 16 F CB -0.040 38.895 39.000 -0.107 0.000 0.991 16 F HN -0.103 nan 8.300 nan 0.000 0.474 17 I N 0.139 120.747 120.570 0.063 0.000 2.252 17 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 17 I C 2.452 178.492 176.117 -0.130 0.000 1.102 17 I CA 1.188 62.463 61.300 -0.042 0.000 1.385 17 I CB -0.501 37.533 38.000 0.056 0.000 1.064 17 I HN 0.074 nan 8.210 nan 0.000 0.414 18 R N 0.427 120.875 120.500 -0.087 0.000 2.152 18 R HA -0.209 4.131 4.340 -0.000 0.000 0.232 18 R C 2.139 178.357 176.300 -0.136 0.000 1.117 18 R CA 1.390 57.438 56.100 -0.086 0.000 0.981 18 R CB -0.273 29.995 30.300 -0.052 0.000 0.870 18 R HN 0.514 nan 8.270 nan 0.000 0.451 19 E N 0.741 120.816 120.200 -0.210 0.000 2.086 19 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 19 E C 1.374 177.771 176.600 -0.339 0.000 0.975 19 E CA 0.693 56.941 56.400 -0.254 0.000 0.813 19 E CB 0.338 29.866 29.700 -0.287 0.000 0.768 19 E HN 0.020 nan 8.360 nan 0.000 0.457 20 K N -0.121 119.955 120.400 -0.540 0.000 2.186 20 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 20 K C 1.305 177.741 176.600 -0.273 0.000 1.052 20 K CA 1.008 56.930 56.287 -0.609 0.000 0.965 20 K CB 0.333 32.044 32.500 -1.315 0.000 0.746 20 K HN 0.133 nan 8.250 nan 0.000 0.457 21 G N 1.718 110.399 108.800 -0.199 0.000 4.912 21 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.307 21 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.307 21 G C 0.460 175.322 174.900 -0.064 0.000 1.381 21 G CA -0.390 44.660 45.100 -0.083 0.000 1.057 21 G HN 0.117 nan 8.290 nan 0.000 0.593 22 N N 1.040 119.699 118.700 -0.069 0.000 2.309 22 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 22 N C 1.451 176.942 175.510 -0.031 0.000 1.018 22 N CA 0.897 53.917 53.050 -0.050 0.000 0.876 22 N CB 0.109 38.565 38.487 -0.052 0.000 0.972 22 N HN 0.205 nan 8.380 nan 0.000 0.434 23 N N 0.260 118.945 118.700 -0.025 0.000 2.362 23 N HA 0.178 4.918 4.740 -0.000 0.000 0.204 23 N C 0.168 175.672 175.510 -0.009 0.000 1.166 23 N CA 0.784 53.826 53.050 -0.014 0.000 0.831 23 N CB 0.222 38.705 38.487 -0.008 0.000 1.008 23 N HN 0.368 nan 8.380 nan 0.000 0.472 24 G N -0.040 108.753 108.800 -0.013 0.000 2.663 24 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 24 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 24 G C -0.741 174.155 174.900 -0.006 0.000 1.246 24 G CA -0.428 44.667 45.100 -0.008 0.000 0.795 24 G HN 0.384 nan 8.290 nan 0.000 0.627 25 V N -2.303 117.608 119.914 -0.006 0.000 3.078 25 V HA 0.932 5.052 4.120 -0.000 0.000 0.311 25 V C -0.146 175.940 176.094 -0.013 0.000 1.138 25 V CA -0.957 61.338 62.300 -0.007 0.000 1.007 25 V CB 2.012 33.836 31.823 0.002 0.000 1.045 25 V HN 1.633 nan 8.190 nan 0.000 0.432 26 V N 3.572 123.468 119.914 -0.030 0.000 2.487 26 V HA 0.640 4.760 4.120 -0.000 0.000 0.298 26 V C -0.380 175.688 176.094 -0.044 0.000 1.028 26 V CA -0.274 62.003 62.300 -0.038 0.000 0.860 26 V CB 1.451 33.245 31.823 -0.048 0.000 0.991 26 V HN 0.826 nan 8.190 nan 0.000 0.427 27 I N 2.844 123.395 120.570 -0.032 0.000 2.647 27 I HA 0.609 4.779 4.170 -0.000 0.000 0.295 27 I C 0.640 176.745 176.117 -0.019 0.000 1.078 27 I CA -0.704 60.584 61.300 -0.020 0.000 1.048 27 I CB 2.225 40.222 38.000 -0.005 0.000 1.239 27 I HN 0.704 nan 8.210 nan 0.000 0.421 28 G N 6.464 115.260 108.800 -0.008 0.000 2.338 28 G HA2 0.595 4.555 3.960 -0.000 0.000 0.295 28 G HA3 0.595 4.555 3.960 -0.000 0.000 0.295 28 G C -0.491 174.413 174.900 0.007 0.000 1.132 28 G CA -0.257 44.844 45.100 0.002 0.000 0.922 28 G HN 0.463 nan 8.290 nan 0.000 0.427 29 I N 2.655 123.229 120.570 0.006 0.000 2.339 29 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 29 I C 1.017 177.143 176.117 0.015 0.000 0.994 29 I CA -0.479 60.825 61.300 0.007 0.000 1.191 29 I CB 2.116 40.110 38.000 -0.010 0.000 1.343 29 I HN 0.591 nan 8.210 nan 0.000 0.458 30 S N 2.994 118.707 115.700 0.022 0.000 2.603 30 S HA 0.276 4.746 4.470 -0.000 0.000 0.232 30 S C 1.177 175.799 174.600 0.036 0.000 1.016 30 S CA 0.228 58.449 58.200 0.035 0.000 0.976 30 S CB 0.850 64.074 63.200 0.040 0.000 0.921 30 S HN 1.042 nan 8.310 nan 0.000 0.516 31 G N 0.287 109.102 108.800 0.026 0.000 2.157 31 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.248 31 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.248 31 G C 0.415 175.336 174.900 0.034 0.000 0.979 31 G CA -0.161 44.956 45.100 0.028 0.000 0.650 31 G HN 1.124 nan 8.290 nan 0.000 0.529 32 G N -1.633 107.187 108.800 0.033 0.000 2.488 32 G HA2 0.612 4.572 3.960 -0.000 0.000 0.318 32 G HA3 0.612 4.572 3.960 -0.000 0.000 0.318 32 G C 1.041 175.956 174.900 0.024 0.000 1.188 32 G CA 0.433 45.554 45.100 0.034 0.000 0.944 32 G HN 0.926 nan 8.290 nan 0.000 0.495 33 V N -0.199 119.730 119.914 0.025 0.000 2.548 33 V HA -0.060 4.060 4.120 -0.000 0.000 0.249 33 V C 2.073 178.142 176.094 -0.042 0.000 1.055 33 V CA 2.406 64.713 62.300 0.012 0.000 1.065 33 V CB -0.457 31.413 31.823 0.079 0.000 0.681 33 V HN 0.663 nan 8.190 nan 0.000 0.462 34 D N 0.480 120.833 120.400 -0.077 0.000 2.077 34 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 34 D C 2.438 178.717 176.300 -0.035 0.000 0.986 34 D CA 1.952 55.900 54.000 -0.088 0.000 0.829 34 D CB -0.513 40.222 40.800 -0.108 0.000 0.983 34 D HN 0.654 nan 8.370 nan 0.000 0.453 35 S N 1.096 116.788 115.700 -0.013 0.000 2.399 35 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 35 S C 2.188 176.811 174.600 0.038 0.000 1.022 35 S CA 1.284 59.489 58.200 0.009 0.000 0.983 35 S CB -0.335 62.872 63.200 0.012 0.000 0.803 35 S HN 0.261 nan 8.310 nan 0.000 0.480 36 A N 1.950 124.799 122.820 0.048 0.000 1.877 36 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 36 A C 2.463 180.142 177.584 0.159 0.000 1.186 36 A CA 2.094 54.199 52.037 0.114 0.000 0.620 36 A CB -1.722 17.321 19.000 0.073 0.000 0.822 36 A HN 0.554 nan 8.150 nan 0.000 0.443 37 T N -0.245 114.339 114.554 0.050 0.000 2.720 37 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 37 T C 1.859 176.608 174.700 0.081 0.000 1.037 37 T CA 1.659 63.780 62.100 0.035 0.000 1.144 37 T CB -0.435 68.416 68.868 -0.029 0.000 0.864 37 T HN 0.153 nan 8.240 nan 0.000 0.444 38 V N 1.552 121.495 119.914 0.050 0.000 2.427 38 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 38 V C 2.846 178.980 176.094 0.066 0.000 1.051 38 V CA 1.532 63.859 62.300 0.044 0.000 1.048 38 V CB -1.165 30.670 31.823 0.019 0.000 0.666 38 V HN 0.524 nan 8.190 nan 0.000 0.456 39 A N -1.032 121.837 122.820 0.082 0.000 1.902 39 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 39 A C 2.088 179.694 177.584 0.037 0.000 1.181 39 A CA 1.796 53.862 52.037 0.049 0.000 0.623 39 A CB -0.740 18.285 19.000 0.042 0.000 0.818 39 A HN 0.531 nan 8.150 nan 0.000 0.443 40 Y N 0.056 120.350 120.300 -0.010 0.000 2.145 40 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 40 Y C 2.263 178.162 175.900 -0.002 0.000 1.145 40 Y CA 1.713 59.809 58.100 -0.007 0.000 1.148 40 Y CB -0.402 38.053 38.460 -0.009 0.000 0.981 40 Y HN 0.188 nan 8.280 nan 0.000 0.507 41 L N -1.178 120.139 121.223 0.156 0.000 2.046 41 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 41 L C 2.650 179.552 176.870 0.053 0.000 1.077 41 L CA 1.171 56.065 54.840 0.089 0.000 0.747 41 L CB -0.882 41.218 42.059 0.068 0.000 0.896 41 L HN 0.207 nan 8.230 nan 0.000 0.432 42 A N -0.565 122.280 122.820 0.041 0.000 1.902 42 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 42 A C 2.371 179.953 177.584 -0.003 0.000 1.181 42 A CA 2.267 54.316 52.037 0.020 0.000 0.623 42 A CB -0.856 18.154 19.000 0.017 0.000 0.818 42 A HN 0.374 nan 8.150 nan 0.000 0.443 43 T N -0.529 114.009 114.554 -0.026 0.000 2.737 43 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 43 T C 2.002 176.682 174.700 -0.034 0.000 1.038 43 T CA 1.718 63.785 62.100 -0.054 0.000 1.144 43 T CB -0.158 68.632 68.868 -0.129 0.000 0.866 43 T HN 0.548 nan 8.240 nan 0.000 0.434 44 K N 0.655 121.046 120.400 -0.015 0.000 2.209 44 K HA 0.047 4.367 4.320 -0.000 0.000 0.204 44 K C 2.249 178.853 176.600 0.006 0.000 1.048 44 K CA 0.991 57.281 56.287 0.004 0.000 0.940 44 K CB -0.142 32.379 32.500 0.036 0.000 0.729 44 K HN 0.292 nan 8.250 nan 0.000 0.451 45 A N -0.010 122.815 122.820 0.008 0.000 1.984 45 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 45 A C 1.671 179.250 177.584 -0.008 0.000 1.173 45 A CA 0.734 52.774 52.037 0.005 0.000 0.673 45 A CB 0.048 19.056 19.000 0.014 0.000 0.830 45 A HN 0.256 nan 8.150 nan 0.000 0.453 46 L N -1.950 119.266 121.223 -0.012 0.000 2.749 46 L HA 0.438 4.778 4.340 -0.000 0.000 0.242 46 L C 0.908 177.768 176.870 -0.017 0.000 1.103 46 L CA 0.323 55.153 54.840 -0.017 0.000 0.906 46 L CB 0.225 42.272 42.059 -0.019 0.000 1.228 46 L HN 0.499 nan 8.230 nan 0.000 0.517 47 G N 1.695 110.484 108.800 -0.019 0.000 2.788 47 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 47 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 47 G C 0.365 175.251 174.900 -0.024 0.000 1.147 47 G CA -0.071 45.017 45.100 -0.020 0.000 0.755 47 G HN 0.307 nan 8.290 nan 0.000 0.634 48 K N 0.231 120.613 120.400 -0.029 0.000 2.280 48 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 48 K C 1.742 178.332 176.600 -0.016 0.000 1.047 48 K CA 1.896 58.164 56.287 -0.030 0.000 0.942 48 K CB 0.027 32.506 32.500 -0.036 0.000 0.739 48 K HN 0.608 nan 8.250 nan 0.000 0.457 49 E N 2.149 122.342 120.200 -0.012 0.000 2.511 49 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 49 E C 0.751 177.347 176.600 -0.006 0.000 1.066 49 E CA 0.816 57.212 56.400 -0.007 0.000 0.871 49 E CB 0.123 29.818 29.700 -0.007 0.000 0.863 49 E HN 0.418 nan 8.360 nan 0.000 0.520 50 K N 0.460 120.854 120.400 -0.010 0.000 2.358 50 K HA 0.237 4.557 4.320 -0.000 0.000 0.200 50 K C -0.446 176.149 176.600 -0.008 0.000 1.030 50 K CA -0.054 56.227 56.287 -0.009 0.000 1.097 50 K CB 1.503 33.995 32.500 -0.013 0.000 0.862 50 K HN -0.092 nan 8.250 nan 0.000 0.534 51 V N 2.549 122.458 119.914 -0.008 0.000 2.378 51 V HA 0.272 4.392 4.120 -0.000 0.000 0.288 51 V C -0.924 175.171 176.094 0.002 0.000 1.016 51 V CA -0.988 61.307 62.300 -0.008 0.000 0.840 51 V CB 1.409 33.221 31.823 -0.019 0.000 0.994 51 V HN 0.052 nan 8.190 nan 0.000 0.431 52 L N 5.012 126.236 121.223 0.002 0.000 2.296 52 L HA 0.916 5.256 4.340 -0.000 0.000 0.286 52 L C 0.394 177.264 176.870 -0.000 0.000 1.023 52 L CA 0.127 54.973 54.840 0.009 0.000 0.812 52 L CB 1.422 43.484 42.059 0.005 0.000 1.223 52 L HN 0.655 nan 8.230 nan 0.000 0.421 53 G N 6.214 115.032 108.800 0.030 0.000 2.368 53 G HA2 0.561 4.521 3.960 -0.000 0.000 0.320 53 G HA3 0.561 4.521 3.960 -0.000 0.000 0.320 53 G C -1.137 173.776 174.900 0.021 0.000 1.158 53 G CA -0.585 44.528 45.100 0.021 0.000 0.912 53 G HN 0.601 nan 8.290 nan 0.000 0.456 54 L N 3.189 124.393 121.223 -0.031 0.000 2.272 54 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 54 L C -0.142 176.729 176.870 0.002 0.000 1.032 54 L CA -0.627 54.181 54.840 -0.053 0.000 0.810 54 L CB 1.690 43.661 42.059 -0.148 0.000 1.205 54 L HN 0.319 nan 8.230 nan 0.000 0.422 55 I N 4.803 125.396 120.570 0.039 0.000 2.328 55 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 55 I C -0.219 175.930 176.117 0.054 0.000 1.012 55 I CA -0.129 61.199 61.300 0.047 0.000 1.195 55 I CB 1.283 39.318 38.000 0.059 0.000 1.350 55 I HN 0.611 nan 8.210 nan 0.000 0.464 56 M N 8.781 128.414 119.600 0.055 0.000 2.386 56 M HA 0.320 4.800 4.480 -0.000 0.000 0.245 56 M C -2.604 173.746 176.300 0.084 0.000 0.982 56 M CA -1.630 53.710 55.300 0.066 0.000 0.860 56 M CB 0.892 33.531 32.600 0.066 0.000 1.371 56 M HN 0.172 nan 8.290 nan 0.000 0.425 57 P HA 0.063 nan 4.420 nan 0.000 0.278 57 P C -0.699 176.656 177.300 0.092 0.000 1.238 57 P CA -0.048 63.114 63.100 0.104 0.000 0.794 57 P CB 1.331 33.089 31.700 0.096 0.000 0.955 58 Y N 2.194 122.440 120.300 -0.090 0.000 2.422 58 Y HA 0.267 4.817 4.550 -0.000 0.000 0.291 58 Y C 0.417 176.129 175.900 -0.314 0.000 1.144 58 Y CA 0.397 58.334 58.100 -0.271 0.000 1.208 58 Y CB 0.036 38.193 38.460 -0.506 0.000 1.195 58 Y HN 0.057 nan 8.280 nan 0.000 0.535 59 F N 1.710 121.819 119.950 0.266 0.000 2.370 59 F HA 0.296 4.823 4.527 -0.000 0.000 0.324 59 F C 0.300 176.143 175.800 0.071 0.000 1.116 59 F CA -0.866 57.222 58.000 0.146 0.000 1.123 59 F CB 0.631 39.748 39.000 0.195 0.000 1.238 59 F HN -0.115 nan 8.300 nan 0.000 0.536 60 E N 1.979 122.331 120.200 0.253 0.000 2.103 60 E HA 0.231 4.581 4.350 -0.000 0.000 0.254 60 E C -1.119 175.562 176.600 0.136 0.000 0.940 60 E CA -0.475 56.011 56.400 0.144 0.000 0.771 60 E CB -0.095 29.659 29.700 0.090 0.000 1.153 60 E HN 0.715 nan 8.360 nan 0.000 0.428 61 N N 2.107 120.885 118.700 0.131 0.000 3.343 61 N HA 0.150 4.890 4.740 -0.000 0.000 0.330 61 N C 0.465 176.016 175.510 0.068 0.000 1.560 61 N CA -0.793 52.310 53.050 0.089 0.000 0.752 61 N CB 0.199 38.736 38.487 0.083 0.000 1.863 61 N HN -0.052 nan 8.380 nan 0.000 0.636 62 K N 0.012 120.442 120.400 0.049 0.000 2.147 62 K HA -0.151 4.168 4.320 -0.000 0.000 0.205 62 K C 0.733 177.359 176.600 0.043 0.000 1.049 62 K CA 1.437 57.748 56.287 0.039 0.000 0.936 62 K CB -0.640 31.877 32.500 0.028 0.000 0.722 62 K HN 0.728 nan 8.250 nan 0.000 0.446 63 D N -0.059 120.373 120.400 0.054 0.000 2.154 63 D HA -0.181 4.459 4.640 -0.000 0.000 0.190 63 D C 1.747 178.079 176.300 0.054 0.000 1.003 63 D CA 2.024 56.060 54.000 0.059 0.000 0.849 63 D CB 0.122 40.973 40.800 0.085 0.000 0.942 63 D HN 0.010 nan 8.370 nan 0.000 0.446 64 V N 0.362 120.315 119.914 0.065 0.000 2.469 64 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 64 V C 2.247 178.358 176.094 0.029 0.000 1.064 64 V CA 1.962 64.294 62.300 0.053 0.000 1.066 64 V CB -0.628 31.234 31.823 0.066 0.000 0.667 64 V HN 0.298 nan 8.190 nan 0.000 0.461 65 E N 0.123 120.341 120.200 0.029 0.000 2.031 65 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 65 E C 2.012 178.613 176.600 0.002 0.000 0.994 65 E CA 1.513 57.922 56.400 0.016 0.000 0.800 65 E CB -0.243 29.469 29.700 0.020 0.000 0.752 65 E HN 0.580 nan 8.360 nan 0.000 0.447 66 D N 0.524 120.929 120.400 0.009 0.000 2.144 66 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 66 D C 1.860 178.155 176.300 -0.008 0.000 0.984 66 D CA 1.193 55.196 54.000 0.006 0.000 0.834 66 D CB -0.269 40.542 40.800 0.018 0.000 0.955 66 D HN 0.163 nan 8.370 nan 0.000 0.465 67 A N 1.440 124.252 122.820 -0.012 0.000 1.877 67 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 67 A C 2.074 179.587 177.584 -0.119 0.000 1.186 67 A CA 1.356 53.370 52.037 -0.038 0.000 0.620 67 A CB -0.258 18.731 19.000 -0.017 0.000 0.822 67 A HN 0.040 nan 8.150 nan 0.000 0.443 68 K N -0.689 119.632 120.400 -0.132 0.000 2.057 68 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 68 K C 1.923 178.390 176.600 -0.222 0.000 1.049 68 K CA 1.255 57.392 56.287 -0.250 0.000 0.931 68 K CB -0.782 31.645 32.500 -0.122 0.000 0.714 68 K HN 0.437 nan 8.250 nan 0.000 0.440 69 L N 1.415 122.577 121.223 -0.101 0.000 1.989 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 69 L C 2.225 179.064 176.870 -0.051 0.000 1.071 69 L CA 1.460 56.267 54.840 -0.055 0.000 0.749 69 L CB -0.602 41.451 42.059 -0.011 0.000 0.890 69 L HN -0.139 nan 8.230 nan 0.000 0.431 70 V N 0.164 120.059 119.914 -0.031 0.000 2.282 70 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 70 V C 2.791 178.824 176.094 -0.103 0.000 1.057 70 V CA 1.851 64.162 62.300 0.018 0.000 1.032 70 V CB -1.494 30.364 31.823 0.057 0.000 0.645 70 V HN 0.638 nan 8.190 nan 0.000 0.447 71 A N -0.824 121.868 122.820 -0.214 0.000 1.930 71 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 71 A C 2.214 179.664 177.584 -0.222 0.000 1.175 71 A CA 1.456 53.309 52.037 -0.306 0.000 0.627 71 A CB -0.354 18.209 19.000 -0.728 0.000 0.815 71 A HN 0.518 nan 8.150 nan 0.000 0.443 72 E N 0.347 120.425 120.200 -0.203 0.000 2.047 72 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 72 E C 1.877 178.453 176.600 -0.040 0.000 0.987 72 E CA 0.918 57.277 56.400 -0.068 0.000 0.799 72 E CB -0.266 29.407 29.700 -0.044 0.000 0.752 72 E HN 0.385 nan 8.360 nan 0.000 0.449 73 K N 0.675 121.046 120.400 -0.049 0.000 2.097 73 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 73 K C 2.322 178.862 176.600 -0.100 0.000 1.049 73 K CA 0.651 56.916 56.287 -0.037 0.000 0.933 73 K CB -0.399 32.118 32.500 0.028 0.000 0.717 73 K HN 0.206 nan 8.250 nan 0.000 0.442 74 L N -0.568 120.549 121.223 -0.176 0.000 2.240 74 L HA 0.032 4.372 4.340 -0.000 0.000 0.211 74 L C 1.347 178.154 176.870 -0.106 0.000 1.106 74 L CA 0.766 55.474 54.840 -0.221 0.000 0.793 74 L CB -0.505 41.372 42.059 -0.304 0.000 0.927 74 L HN 0.376 nan 8.230 nan 0.000 0.446 75 G N 1.413 110.184 108.800 -0.049 0.000 2.143 75 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 75 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 75 G C 0.374 175.286 174.900 0.020 0.000 0.991 75 G CA 0.488 45.590 45.100 0.002 0.000 0.689 75 G HN 0.476 nan 8.290 nan 0.000 0.522 76 I N -1.098 119.483 120.570 0.018 0.000 2.886 76 I HA 0.721 4.891 4.170 -0.000 0.000 0.299 76 I C 1.112 177.297 176.117 0.114 0.000 1.044 76 I CA -0.537 60.784 61.300 0.035 0.000 1.310 76 I CB 0.617 38.620 38.000 0.005 0.000 1.441 76 I HN 0.155 nan 8.210 nan 0.000 0.578 77 G N 2.545 111.390 108.800 0.075 0.000 2.527 77 G HA2 0.409 4.369 3.960 -0.000 0.000 0.248 77 G HA3 0.409 4.369 3.960 -0.000 0.000 0.248 77 G C -1.078 173.913 174.900 0.152 0.000 1.231 77 G CA -0.284 44.854 45.100 0.063 0.000 0.838 77 G HN 0.891 nan 8.290 nan 0.000 0.570 78 Y N -1.502 118.785 120.300 -0.022 0.000 2.609 78 Y HA 0.782 5.331 4.550 -0.000 0.000 0.336 78 Y C -0.864 175.022 175.900 -0.024 0.000 1.129 78 Y CA -1.592 56.491 58.100 -0.029 0.000 1.040 78 Y CB 1.824 40.269 38.460 -0.025 0.000 1.310 78 Y HN 0.570 nan 8.280 nan 0.000 0.460 79 K N 2.289 122.759 120.400 0.116 0.000 2.513 79 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 79 K C -2.167 174.496 176.600 0.104 0.000 0.939 79 K CA -0.860 55.441 56.287 0.023 0.000 0.793 79 K CB 2.416 34.901 32.500 -0.025 0.000 1.241 79 K HN 0.723 nan 8.250 nan 0.000 0.431 80 V N 6.045 126.023 119.914 0.107 0.000 2.383 80 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 80 V C -0.135 175.999 176.094 0.067 0.000 1.036 80 V CA -0.534 61.830 62.300 0.107 0.000 0.889 80 V CB 0.938 32.837 31.823 0.125 0.000 0.985 80 V HN 0.622 nan 8.190 nan 0.000 0.459 81 I N 4.414 125.020 120.570 0.061 0.000 2.411 81 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 81 I C -0.071 176.080 176.117 0.057 0.000 1.012 81 I CA -0.604 60.732 61.300 0.060 0.000 1.119 81 I CB 1.669 39.712 38.000 0.071 0.000 1.261 81 I HN 0.523 nan 8.210 nan 0.000 0.448 82 N N 7.152 125.878 118.700 0.042 0.000 2.431 82 N HA 0.131 4.871 4.740 -0.000 0.000 0.265 82 N C 0.641 176.171 175.510 0.033 0.000 1.184 82 N CA -0.096 52.968 53.050 0.022 0.000 0.943 82 N CB 0.757 39.242 38.487 -0.003 0.000 1.080 82 N HN 0.690 nan 8.380 nan 0.000 0.477 83 I N 0.770 121.373 120.570 0.055 0.000 3.793 83 I HA 0.161 4.331 4.170 -0.000 0.000 0.315 83 I C 1.723 177.911 176.117 0.119 0.000 1.275 83 I CA -0.117 61.245 61.300 0.102 0.000 1.214 83 I CB 0.087 38.173 38.000 0.144 0.000 1.018 83 I HN 0.377 nan 8.210 nan 0.000 0.439 84 K N 2.133 122.525 120.400 -0.013 0.000 2.063 84 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 84 K C -0.497 176.098 176.600 -0.009 0.000 1.048 84 K CA 1.896 58.093 56.287 -0.149 0.000 0.928 84 K CB -0.854 31.309 32.500 -0.561 0.000 0.713 84 K HN 0.284 nan 8.250 nan 0.000 0.442 85 P HA -0.155 nan 4.420 nan 0.000 0.215 85 P C 1.185 178.500 177.300 0.026 0.000 1.153 85 P CA 1.295 64.394 63.100 -0.002 0.000 0.853 85 P CB 0.071 31.765 31.700 -0.011 0.000 0.788 86 I N -1.469 119.133 120.570 0.054 0.000 2.286 86 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 86 I C 2.137 178.351 176.117 0.162 0.000 1.104 86 I CA 1.167 62.498 61.300 0.052 0.000 1.397 86 I CB -0.547 37.512 38.000 0.097 0.000 1.072 86 I HN -0.183 nan 8.210 nan 0.000 0.417 87 V N 0.825 120.898 119.914 0.266 0.000 2.343 87 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 87 V C 1.976 178.245 176.094 0.292 0.000 1.051 87 V CA 1.958 64.471 62.300 0.355 0.000 1.036 87 V CB -0.642 31.381 31.823 0.334 0.000 0.654 87 V HN 0.395 nan 8.190 nan 0.000 0.451 88 D N -0.548 119.984 120.400 0.220 0.000 2.219 88 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 88 D C 2.366 178.725 176.300 0.098 0.000 0.970 88 D CA 1.534 55.627 54.000 0.156 0.000 0.851 88 D CB -0.189 40.673 40.800 0.104 0.000 0.943 88 D HN 0.408 nan 8.370 nan 0.000 0.488 89 S N -0.722 115.003 115.700 0.042 0.000 2.383 89 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 89 S C 1.791 176.363 174.600 -0.047 0.000 1.026 89 S CA 0.531 58.703 58.200 -0.046 0.000 0.981 89 S CB -0.266 62.846 63.200 -0.147 0.000 0.818 89 S HN 0.053 nan 8.310 nan 0.000 0.472 90 F N 1.601 121.575 119.950 0.041 0.000 2.102 90 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 90 F C 2.448 178.268 175.800 0.033 0.000 1.105 90 F CA 1.134 59.155 58.000 0.035 0.000 1.239 90 F CB -0.938 38.085 39.000 0.038 0.000 0.991 90 F HN 0.040 nan 8.300 nan 0.000 0.474 91 V N -0.274 119.783 119.914 0.239 0.000 2.332 91 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 91 V C 2.142 178.295 176.094 0.099 0.000 1.055 91 V CA 2.085 64.472 62.300 0.144 0.000 1.038 91 V CB -0.702 31.195 31.823 0.124 0.000 0.651 91 V HN 0.309 nan 8.190 nan 0.000 0.450 92 E N 0.100 120.347 120.200 0.078 0.000 2.110 92 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 92 E C 2.161 178.786 176.600 0.041 0.000 0.988 92 E CA 1.200 57.628 56.400 0.047 0.000 0.804 92 E CB -0.182 29.533 29.700 0.026 0.000 0.745 92 E HN 0.589 nan 8.360 nan 0.000 0.458 93 N N 0.553 119.281 118.700 0.046 0.000 2.270 93 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 93 N C 1.902 177.450 175.510 0.063 0.000 1.016 93 N CA 0.473 53.549 53.050 0.044 0.000 0.870 93 N CB -0.041 38.469 38.487 0.039 0.000 0.979 93 N HN 0.101 nan 8.380 nan 0.000 0.431 94 L N 1.973 123.247 121.223 0.086 0.000 2.012 94 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 94 L C 0.323 177.223 176.870 0.049 0.000 1.073 94 L CA 1.764 56.648 54.840 0.074 0.000 0.748 94 L CB -0.555 41.552 42.059 0.081 0.000 0.891 94 L HN 0.207 nan 8.230 nan 0.000 0.431 95 E N -0.952 119.275 120.200 0.045 0.000 2.722 95 E HA -0.243 4.107 4.350 -0.000 0.000 0.265 95 E C -0.368 176.249 176.600 0.028 0.000 1.081 95 E CA 0.543 56.962 56.400 0.033 0.000 0.781 95 E CB -1.857 27.860 29.700 0.027 0.000 1.372 95 E HN 0.470 nan 8.360 nan 0.000 0.423 96 L N -0.735 120.506 121.223 0.030 0.000 2.403 96 L HA 0.440 4.780 4.340 -0.000 0.000 0.253 96 L C 0.247 177.130 176.870 0.022 0.000 1.045 96 L CA -1.150 53.703 54.840 0.022 0.000 0.845 96 L CB 1.734 43.805 42.059 0.020 0.000 1.447 96 L HN -0.070 nan 8.230 nan 0.000 0.411 97 N N 0.395 119.103 118.700 0.014 0.000 2.482 97 N HA 0.529 5.269 4.740 -0.000 0.000 0.260 97 N C -1.288 174.226 175.510 0.006 0.000 1.236 97 N CA -0.259 52.796 53.050 0.009 0.000 0.938 97 N CB 0.888 39.376 38.487 0.001 0.000 1.128 97 N HN 0.194 nan 8.380 nan 0.000 0.448 98 L N 1.572 122.797 121.223 0.002 0.000 2.505 98 L HA 0.321 4.661 4.340 -0.000 0.000 0.266 98 L C -1.290 175.567 176.870 -0.021 0.000 0.954 98 L CA -0.757 54.080 54.840 -0.005 0.000 0.852 98 L CB 1.421 43.484 42.059 0.007 0.000 1.282 98 L HN 0.651 nan 8.230 nan 0.000 0.403 99 D N 2.694 123.070 120.400 -0.040 0.000 2.393 99 D HA 0.151 4.791 4.640 -0.000 0.000 0.246 99 D C 1.121 177.369 176.300 -0.087 0.000 1.275 99 D CA 0.053 54.007 54.000 -0.077 0.000 0.979 99 D CB 0.561 41.302 40.800 -0.098 0.000 1.101 99 D HN 0.628 nan 8.370 nan 0.000 0.505 100 R N 0.000 120.397 120.500 -0.172 0.000 2.105 100 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 100 R C 1.824 178.119 176.300 -0.008 0.000 1.135 100 R CA 1.351 57.355 56.100 -0.160 0.000 0.967 100 R CB -0.475 29.540 30.300 -0.475 0.000 0.861 100 R HN 0.506 nan 8.270 nan 0.000 0.442 101 K N 0.862 121.234 120.400 -0.047 0.000 2.097 101 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 101 K C 2.179 178.821 176.600 0.069 0.000 1.050 101 K CA 1.491 57.864 56.287 0.143 0.000 0.938 101 K CB -0.349 32.217 32.500 0.110 0.000 0.718 101 K HN 0.341 nan 8.250 nan 0.000 0.442 102 G N 1.599 110.406 108.800 0.011 0.000 2.418 102 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 102 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 102 G C 1.392 176.286 174.900 -0.010 0.000 1.158 102 G CA 0.748 45.845 45.100 -0.005 0.000 0.771 102 G HN 0.307 nan 8.290 nan 0.000 0.545 103 L N 1.569 122.789 121.223 -0.006 0.000 2.093 103 L HA 0.186 4.526 4.340 -0.000 0.000 0.208 103 L C 2.756 179.592 176.870 -0.056 0.000 1.085 103 L CA 2.209 57.029 54.840 -0.034 0.000 0.755 103 L CB -0.925 41.115 42.059 -0.032 0.000 0.904 103 L HN 0.154 nan 8.230 nan 0.000 0.435 104 G N -0.825 107.993 108.800 0.030 0.000 2.432 104 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 104 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 104 G C 1.409 176.303 174.900 -0.010 0.000 1.135 104 G CA 0.775 45.901 45.100 0.042 0.000 0.767 104 G HN 0.443 nan 8.290 nan 0.000 0.550 105 N N 0.538 119.231 118.700 -0.011 0.000 2.244 105 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 105 N C 2.172 177.646 175.510 -0.059 0.000 1.016 105 N CA 0.480 53.511 53.050 -0.030 0.000 0.866 105 N CB -0.170 38.299 38.487 -0.030 0.000 0.980 105 N HN 0.350 nan 8.380 nan 0.000 0.430 106 I N 0.652 121.169 120.570 -0.089 0.000 2.315 106 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 106 I C 2.099 178.160 176.117 -0.094 0.000 1.117 106 I CA 0.866 62.075 61.300 -0.152 0.000 1.404 106 I CB -0.151 37.767 38.000 -0.136 0.000 1.071 106 I HN 0.094 nan 8.210 nan 0.000 0.419 107 M N -0.316 119.237 119.600 -0.079 0.000 2.065 107 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 107 M C 2.608 178.909 176.300 0.001 0.000 1.069 107 M CA 1.945 57.216 55.300 -0.050 0.000 1.110 107 M CB -0.520 32.004 32.600 -0.127 0.000 1.328 107 M HN 0.168 nan 8.290 nan 0.000 0.405 108 S N 0.080 115.777 115.700 -0.005 0.000 2.368 108 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 108 S C 1.922 176.550 174.600 0.046 0.000 1.030 108 S CA 1.389 59.604 58.200 0.025 0.000 0.999 108 S CB -0.109 63.103 63.200 0.020 0.000 0.844 108 S HN 0.376 nan 8.310 nan 0.000 0.459 109 R N -0.120 120.393 120.500 0.021 0.000 2.092 109 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 109 R C 2.470 178.796 176.300 0.044 0.000 1.119 109 R CA 1.738 57.857 56.100 0.031 0.000 0.970 109 R CB -0.766 29.521 30.300 -0.022 0.000 0.864 109 R HN 0.361 nan 8.270 nan 0.000 0.440 110 T N 0.634 115.210 114.554 0.037 0.000 2.788 110 T HA -0.110 4.239 4.350 -0.000 0.000 0.268 110 T C 1.725 176.504 174.700 0.132 0.000 1.044 110 T CA 1.197 63.369 62.100 0.120 0.000 1.139 110 T CB -0.082 68.887 68.868 0.168 0.000 0.867 110 T HN 0.273 nan 8.240 nan 0.000 0.454 111 R N 0.484 121.049 120.500 0.107 0.000 2.092 111 R HA 0.065 4.404 4.340 -0.000 0.000 0.231 111 R C 2.577 178.957 176.300 0.135 0.000 1.119 111 R CA 1.003 57.168 56.100 0.109 0.000 0.970 111 R CB -0.349 30.002 30.300 0.084 0.000 0.864 111 R HN 0.312 nan 8.270 nan 0.000 0.440 112 M N 1.091 120.778 119.600 0.146 0.000 2.080 112 M HA -0.182 4.298 4.480 -0.000 0.000 0.260 112 M C 1.993 178.453 176.300 0.267 0.000 1.068 112 M CA 1.847 57.276 55.300 0.214 0.000 1.109 112 M CB -0.264 32.446 32.600 0.184 0.000 1.342 112 M HN 0.147 nan 8.290 nan 0.000 0.405 113 I N 0.081 120.765 120.570 0.189 0.000 2.226 113 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 113 I C 2.582 178.831 176.117 0.221 0.000 1.100 113 I CA 1.065 62.477 61.300 0.187 0.000 1.374 113 I CB -0.468 37.624 38.000 0.154 0.000 1.057 113 I HN 0.321 nan 8.210 nan 0.000 0.413 114 M N 0.255 119.980 119.600 0.208 0.000 2.086 114 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 114 M C 2.491 178.966 176.300 0.292 0.000 1.067 114 M CA 1.921 57.368 55.300 0.245 0.000 1.116 114 M CB -1.017 31.696 32.600 0.187 0.000 1.348 114 M HN 0.251 nan 8.290 nan 0.000 0.407 115 L N -1.696 119.640 121.223 0.188 0.000 2.012 115 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 115 L C 2.426 179.342 176.870 0.076 0.000 1.073 115 L CA 1.576 56.473 54.840 0.095 0.000 0.748 115 L CB -0.877 41.206 42.059 0.040 0.000 0.891 115 L HN 0.194 nan 8.230 nan 0.000 0.431 116 Y N -0.561 119.799 120.300 0.101 0.000 2.373 116 Y HA -0.143 4.407 4.550 0.000 0.000 0.293 116 Y C 2.521 178.468 175.900 0.077 0.000 1.129 116 Y CA 0.928 59.073 58.100 0.076 0.000 1.226 116 Y CB -0.422 38.068 38.460 0.050 0.000 1.000 116 Y HN 0.131 nan 8.280 nan 0.000 0.549 117 A N -0.468 122.489 122.820 0.227 0.000 1.898 117 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 117 A C 1.684 179.286 177.584 0.031 0.000 1.181 117 A CA 2.007 54.107 52.037 0.106 0.000 0.620 117 A CB -0.867 18.172 19.000 0.065 0.000 0.819 117 A HN 0.507 nan 8.150 nan 0.000 0.442 118 H N -0.361 118.733 119.070 0.040 0.000 2.326 118 H HA 0.123 4.679 4.556 -0.000 0.000 0.301 118 H C 2.481 177.808 175.328 -0.002 0.000 1.081 118 H CA 1.585 57.643 56.048 0.016 0.000 1.334 118 H CB -0.253 29.516 29.762 0.011 0.000 1.385 118 H HN 0.499 nan 8.280 nan 0.000 0.504 119 A N 1.123 124.004 122.820 0.102 0.000 1.883 119 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 119 A C 2.095 179.694 177.584 0.025 0.000 1.186 119 A CA 2.055 54.098 52.037 0.010 0.000 0.624 119 A CB -0.481 18.445 19.000 -0.124 0.000 0.822 119 A HN 0.396 nan 8.150 nan 0.000 0.444 120 N N -0.125 118.607 118.700 0.053 0.000 2.120 120 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 120 N C 2.030 177.557 175.510 0.027 0.000 1.024 120 N CA 1.587 54.670 53.050 0.056 0.000 0.852 120 N CB -0.545 37.992 38.487 0.083 0.000 1.003 120 N HN 0.502 nan 8.380 nan 0.000 0.424 121 S N 0.145 115.852 115.700 0.012 0.000 2.368 121 S HA 0.057 4.527 4.470 -0.000 0.000 0.224 121 S C 1.572 176.174 174.600 0.003 0.000 1.029 121 S CA 0.671 58.866 58.200 -0.008 0.000 0.988 121 S CB -0.105 63.065 63.200 -0.050 0.000 0.838 121 S HN 0.259 nan 8.310 nan 0.000 0.462 122 L N 0.731 121.964 121.223 0.017 0.000 2.592 122 L HA 0.297 4.636 4.340 -0.000 0.000 0.227 122 L C 1.443 178.321 176.870 0.014 0.000 1.127 122 L CA 0.317 55.168 54.840 0.018 0.000 0.884 122 L CB -0.470 41.609 42.059 0.033 0.000 1.065 122 L HN 0.544 nan 8.230 nan 0.000 0.457 123 G N 1.422 110.231 108.800 0.014 0.000 2.272 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 123 G C 0.179 175.085 174.900 0.010 0.000 1.067 123 G CA 0.141 45.248 45.100 0.013 0.000 0.902 123 G HN 0.408 nan 8.290 nan 0.000 0.500 124 R N -1.047 119.457 120.500 0.006 0.000 2.960 124 R HA 0.822 5.162 4.340 -0.000 0.000 0.249 124 R C 0.793 177.082 176.300 -0.018 0.000 1.192 124 R CA -0.699 55.400 56.100 -0.002 0.000 1.035 124 R CB 1.240 31.538 30.300 -0.003 0.000 1.234 124 R HN 0.483 nan 8.270 nan 0.000 0.493 125 I N -2.198 118.363 120.570 -0.016 0.000 2.707 125 I HA 0.546 4.716 4.170 -0.000 0.000 0.309 125 I C -0.511 175.553 176.117 -0.089 0.000 1.001 125 I CA -1.152 60.129 61.300 -0.032 0.000 1.129 125 I CB 1.859 39.904 38.000 0.075 0.000 1.308 125 I HN 0.075 nan 8.210 nan 0.000 0.466 126 V N 5.298 125.096 119.914 -0.193 0.000 2.394 126 V HA 0.364 4.484 4.120 -0.000 0.000 0.282 126 V C 0.142 176.198 176.094 -0.062 0.000 1.031 126 V CA -0.503 61.664 62.300 -0.223 0.000 0.881 126 V CB 1.264 32.758 31.823 -0.548 0.000 0.982 126 V HN 0.507 nan 8.190 nan 0.000 0.451 127 L N 4.809 126.027 121.223 -0.008 0.000 2.257 127 L HA 0.565 4.905 4.340 -0.000 0.000 0.290 127 L C 1.015 177.902 176.870 0.029 0.000 1.044 127 L CA -0.181 54.693 54.840 0.057 0.000 0.810 127 L CB 1.207 43.306 42.059 0.066 0.000 1.193 127 L HN 0.788 nan 8.230 nan 0.000 0.425 128 G N 0.783 109.604 108.800 0.035 0.000 2.539 128 G HA2 0.343 4.303 3.960 -0.000 0.000 0.258 128 G HA3 0.343 4.303 3.960 -0.000 0.000 0.258 128 G C 0.638 175.528 174.900 -0.017 0.000 1.202 128 G CA -0.065 45.037 45.100 0.004 0.000 0.851 128 G HN 0.668 nan 8.290 nan 0.000 0.556 129 T N -2.212 112.323 114.554 -0.031 0.000 3.252 129 T HA 0.350 4.700 4.350 -0.000 0.000 0.286 129 T C 0.670 175.328 174.700 -0.070 0.000 1.013 129 T CA -0.305 61.769 62.100 -0.044 0.000 0.914 129 T CB 0.075 68.929 68.868 -0.023 0.000 1.131 129 T HN 0.287 nan 8.240 nan 0.000 0.529 130 S N 3.429 119.071 115.700 -0.098 0.000 2.580 130 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 130 S C 0.302 174.821 174.600 -0.135 0.000 1.329 130 S CA -0.754 57.378 58.200 -0.113 0.000 1.036 130 S CB 0.499 63.584 63.200 -0.191 0.000 0.919 130 S HN 0.874 nan 8.310 nan 0.000 0.515 131 N N 0.348 118.989 118.700 -0.098 0.000 2.457 131 N HA 0.377 5.117 4.740 -0.000 0.000 0.290 131 N C 0.510 175.983 175.510 -0.062 0.000 1.232 131 N CA -1.109 51.867 53.050 -0.124 0.000 0.852 131 N CB 0.573 38.967 38.487 -0.155 0.000 1.313 131 N HN 0.449 nan 8.380 nan 0.000 0.522 132 R N 0.003 120.428 120.500 -0.126 0.000 2.127 132 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 132 R C 0.990 177.354 176.300 0.107 0.000 1.134 132 R CA 1.695 57.745 56.100 -0.085 0.000 0.975 132 R CB -0.334 29.706 30.300 -0.433 0.000 0.865 132 R HN 0.705 nan 8.270 nan 0.000 0.447 133 S N 0.688 116.479 115.700 0.152 0.000 2.368 133 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 133 S C 1.558 176.340 174.600 0.303 0.000 1.030 133 S CA 1.600 59.982 58.200 0.303 0.000 0.999 133 S CB -0.140 63.270 63.200 0.350 0.000 0.844 133 S HN 0.489 nan 8.310 nan 0.000 0.459 134 E N 0.221 120.601 120.200 0.301 0.000 2.072 134 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 134 E C 1.797 178.688 176.600 0.486 0.000 0.985 134 E CA 0.885 57.526 56.400 0.403 0.000 0.801 134 E CB -0.245 29.674 29.700 0.365 0.000 0.750 134 E HN 0.443 nan 8.360 nan 0.000 0.452 135 F N 1.587 121.657 119.950 0.200 0.000 2.126 135 F HA -0.167 4.360 4.527 0.000 0.000 0.299 135 F C 1.901 177.843 175.800 0.236 0.000 1.096 135 F CA 1.340 59.450 58.000 0.184 0.000 1.255 135 F CB -0.091 38.884 39.000 -0.042 0.000 0.997 135 F HN -0.079 nan 8.300 nan 0.000 0.479 136 L N -0.618 120.710 121.223 0.175 0.000 2.217 136 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 136 L C 2.085 178.965 176.870 0.017 0.000 1.107 136 L CA 1.608 56.478 54.840 0.050 0.000 0.783 136 L CB -0.955 41.196 42.059 0.154 0.000 0.919 136 L HN 0.266 nan 8.230 nan 0.000 0.442 137 T N -4.138 110.463 114.554 0.078 0.000 3.086 137 T HA 0.226 4.576 4.350 -0.000 0.000 0.250 137 T C 1.405 176.089 174.700 -0.027 0.000 1.074 137 T CA 0.365 62.484 62.100 0.031 0.000 0.988 137 T CB 0.494 69.394 68.868 0.053 0.000 0.988 137 T HN 0.399 nan 8.240 nan 0.000 0.530 138 G N 1.202 109.957 108.800 -0.075 0.000 2.179 138 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 138 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 138 G C -0.127 174.512 174.900 -0.435 0.000 1.010 138 G CA 0.144 44.980 45.100 -0.440 0.000 0.736 138 G HN 0.650 nan 8.290 nan 0.000 0.513 139 Y N 1.042 121.250 120.300 -0.154 0.000 2.735 139 Y HA 0.523 5.073 4.550 -0.000 0.000 0.354 139 Y C 0.468 176.424 175.900 0.093 0.000 1.288 139 Y CA -1.244 56.821 58.100 -0.058 0.000 1.836 139 Y CB -0.913 37.575 38.460 0.047 0.000 1.920 139 Y HN 0.512 nan 8.280 nan 0.000 0.438 140 F N -1.867 117.967 119.950 -0.193 0.000 2.807 140 F HA 0.529 5.056 4.527 0.000 0.000 0.316 140 F C -1.072 174.623 175.800 -0.175 0.000 1.162 140 F CA -1.458 56.430 58.000 -0.186 0.000 0.910 140 F CB 0.499 39.462 39.000 -0.062 0.000 1.314 140 F HN -0.266 nan 8.300 nan 0.000 0.454 141 T N 1.758 116.378 114.554 0.110 0.000 2.780 141 T HA 0.230 4.580 4.350 -0.000 0.000 0.294 141 T C -0.337 174.418 174.700 0.090 0.000 0.949 141 T CA -0.586 61.517 62.100 0.005 0.000 1.074 141 T CB 0.762 69.639 68.868 0.015 0.000 0.910 141 T HN 0.743 nan 8.240 nan 0.000 0.501 142 K N 2.592 122.903 120.400 -0.148 0.000 2.451 142 K HA -0.019 4.301 4.320 -0.000 0.000 0.280 142 K C -0.050 176.393 176.600 -0.261 0.000 1.020 142 K CA 0.041 56.088 56.287 -0.401 0.000 1.008 142 K CB 0.087 32.127 32.500 -0.768 0.000 0.917 142 K HN 0.893 nan 8.250 nan 0.000 0.478 143 W N 0.566 121.942 121.300 0.128 0.000 2.589 143 W HA -0.289 4.371 4.660 -0.000 0.000 0.272 143 W C 0.806 177.354 176.519 0.048 0.000 1.060 143 W CA -0.206 57.173 57.345 0.058 0.000 0.533 143 W CB -1.961 27.511 29.460 0.020 0.000 2.084 143 W HN 0.817 nan 8.180 nan 0.000 1.371 144 G N 0.325 109.261 108.800 0.226 0.000 3.411 144 G HA2 0.086 4.045 3.960 -0.000 0.000 0.186 144 G HA3 0.086 4.045 3.960 -0.000 0.000 0.186 144 G C 0.702 175.689 174.900 0.145 0.000 1.766 144 G CA 0.648 45.840 45.100 0.154 0.000 0.971 144 G HN 0.075 nan 8.290 nan 0.000 0.590 145 D N 0.642 121.107 120.400 0.109 0.000 2.263 145 D HA -0.060 4.580 4.640 -0.000 0.000 0.208 145 D C 2.287 178.618 176.300 0.052 0.000 0.971 145 D CA 1.090 55.138 54.000 0.081 0.000 0.867 145 D CB -0.365 40.468 40.800 0.055 0.000 0.929 145 D HN 0.335 nan 8.370 nan 0.000 0.492 146 G N -0.108 108.726 108.800 0.055 0.000 3.155 146 G HA2 0.252 4.212 3.960 -0.000 0.000 0.213 146 G HA3 0.252 4.212 3.960 -0.000 0.000 0.213 146 G C 0.263 175.174 174.900 0.019 0.000 1.196 146 G CA 0.229 45.269 45.100 -0.100 0.000 0.846 146 G HN 0.293 nan 8.290 nan 0.000 0.516 147 A N 0.443 123.335 122.820 0.120 0.000 2.311 147 A HA 0.805 5.125 4.320 -0.000 0.000 0.306 147 A C -0.029 177.698 177.584 0.237 0.000 1.189 147 A CA 0.045 52.193 52.037 0.185 0.000 0.791 147 A CB 1.282 20.422 19.000 0.234 0.000 1.172 147 A HN 0.938 nan 8.150 nan 0.000 0.481 148 S N 0.911 116.735 115.700 0.207 0.000 2.703 148 S HA 0.487 4.957 4.470 -0.000 0.000 0.273 148 S C -0.546 174.123 174.600 0.114 0.000 1.178 148 S CA -0.436 57.884 58.200 0.201 0.000 0.838 148 S CB 0.748 63.990 63.200 0.070 0.000 1.178 148 S HN 0.336 nan 8.310 nan 0.000 0.494 149 D N -0.474 119.921 120.400 -0.008 0.000 2.240 149 D HA 0.241 4.881 4.640 -0.000 0.000 0.206 149 D C -0.632 175.309 176.300 -0.598 0.000 0.963 149 D CA 1.571 55.422 54.000 -0.247 0.000 0.863 149 D CB 0.004 40.679 40.800 -0.208 0.000 0.973 149 D HN 0.479 nan 8.370 nan 0.000 0.501 150 Y N -0.994 119.354 120.300 0.080 0.000 2.521 150 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 150 Y C -0.839 175.106 175.900 0.076 0.000 1.121 150 Y CA -1.498 56.683 58.100 0.135 0.000 1.037 150 Y CB 1.956 40.565 38.460 0.248 0.000 1.330 150 Y HN -0.221 nan 8.280 nan 0.000 0.452 151 A N 4.054 126.973 122.820 0.166 0.000 2.586 151 A HA 0.474 4.794 4.320 -0.000 0.000 0.320 151 A C -2.043 175.475 177.584 -0.111 0.000 1.281 151 A CA -1.506 50.526 52.037 -0.008 0.000 0.775 151 A CB 0.424 19.350 19.000 -0.124 0.000 1.122 151 A HN 0.501 nan 8.150 nan 0.000 0.470 152 P HA -0.179 nan 4.420 nan 0.000 0.217 152 P C 0.903 178.055 177.300 -0.247 0.000 1.148 152 P CA 1.395 64.363 63.100 -0.219 0.000 0.828 152 P CB -0.020 31.663 31.700 -0.028 0.000 0.783 153 I N -5.361 115.101 120.570 -0.180 0.000 3.927 153 I HA 0.250 4.420 4.170 -0.000 0.000 0.332 153 I C 1.629 177.620 176.117 -0.211 0.000 1.485 153 I CA -0.378 60.816 61.300 -0.178 0.000 1.131 153 I CB -0.302 37.621 38.000 -0.129 0.000 1.092 153 I HN -0.309 nan 8.210 nan 0.000 0.410 154 I N 2.443 122.860 120.570 -0.255 0.000 2.700 154 I HA -0.108 4.062 4.170 -0.000 0.000 0.261 154 I C 1.440 177.362 176.117 -0.326 0.000 1.219 154 I CA 1.475 62.588 61.300 -0.312 0.000 1.463 154 I CB -0.491 37.263 38.000 -0.410 0.000 1.092 154 I HN 0.307 nan 8.210 nan 0.000 0.452 155 N N 0.030 118.552 118.700 -0.297 0.000 2.230 155 N HA 0.242 4.982 4.740 -0.000 0.000 0.202 155 N C -0.341 174.991 175.510 -0.297 0.000 1.119 155 N CA 0.147 53.024 53.050 -0.288 0.000 0.851 155 N CB 0.420 38.761 38.487 -0.243 0.000 0.990 155 N HN 0.269 nan 8.380 nan 0.000 0.497 156 L N 0.867 121.932 121.223 -0.264 0.000 2.322 156 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 156 L C -0.277 176.466 176.870 -0.212 0.000 1.014 156 L CA -0.915 53.804 54.840 -0.201 0.000 0.815 156 L CB 0.922 42.915 42.059 -0.110 0.000 1.247 156 L HN -0.025 nan 8.230 nan 0.000 0.421 157 Y N 1.396 121.668 120.300 -0.047 0.000 2.357 157 Y HA -0.040 4.510 4.550 -0.000 0.000 0.340 157 Y C 1.306 177.124 175.900 -0.137 0.000 1.260 157 Y CA 0.016 58.090 58.100 -0.044 0.000 1.425 157 Y CB 0.521 38.979 38.460 -0.002 0.000 1.326 157 Y HN 0.489 nan 8.280 nan 0.000 0.580 158 K N 0.358 120.727 120.400 -0.053 0.000 2.074 158 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 158 K C 1.891 178.210 176.600 -0.468 0.000 1.048 158 K CA 2.291 58.277 56.287 -0.503 0.000 0.926 158 K CB -0.649 31.264 32.500 -0.978 0.000 0.713 158 K HN 0.893 nan 8.250 nan 0.000 0.444 159 T N -1.684 112.828 114.554 -0.069 0.000 2.833 159 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 159 T C 1.518 176.330 174.700 0.186 0.000 1.054 159 T CA 1.474 63.698 62.100 0.207 0.000 1.135 159 T CB -0.329 68.665 68.868 0.211 0.000 0.869 159 T HN 0.408 nan 8.240 nan 0.000 0.466 160 E N 0.797 121.082 120.200 0.141 0.000 2.158 160 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 160 E C 2.375 179.042 176.600 0.112 0.000 0.982 160 E CA 0.659 57.189 56.400 0.217 0.000 0.823 160 E CB -0.233 29.607 29.700 0.233 0.000 0.766 160 E HN 0.344 nan 8.360 nan 0.000 0.468 161 V N 0.831 120.730 119.914 -0.025 0.000 2.343 161 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 161 V C 1.967 178.037 176.094 -0.040 0.000 1.051 161 V CA 1.380 63.622 62.300 -0.097 0.000 1.036 161 V CB -0.510 31.164 31.823 -0.249 0.000 0.654 161 V HN 0.427 nan 8.190 nan 0.000 0.451 162 W N 0.523 121.762 121.300 -0.101 0.000 2.335 162 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 162 W C 2.623 179.046 176.519 -0.161 0.000 1.213 162 W CA 1.997 59.268 57.345 -0.123 0.000 1.274 162 W CB -0.841 28.554 29.460 -0.108 0.000 1.148 162 W HN 0.379 nan 8.180 nan 0.000 0.498 163 E N 0.520 120.747 120.200 0.045 0.000 2.051 163 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 163 E C 2.026 178.458 176.600 -0.279 0.000 0.991 163 E CA 1.766 58.031 56.400 -0.226 0.000 0.799 163 E CB -0.887 28.492 29.700 -0.536 0.000 0.748 163 E HN 0.244 nan 8.360 nan 0.000 0.449 164 I N 0.373 120.823 120.570 -0.199 0.000 2.361 164 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 164 I C 2.321 178.380 176.117 -0.097 0.000 1.133 164 I CA 0.903 62.133 61.300 -0.117 0.000 1.413 164 I CB -0.396 37.601 38.000 -0.006 0.000 1.073 164 I HN 0.209 nan 8.210 nan 0.000 0.424 165 A N 0.983 123.756 122.820 -0.080 0.000 1.940 165 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 165 A C 2.315 179.807 177.584 -0.154 0.000 1.176 165 A CA 1.652 53.623 52.037 -0.110 0.000 0.631 165 A CB -0.383 18.594 19.000 -0.039 0.000 0.814 165 A HN 0.340 nan 8.150 nan 0.000 0.446 166 K N -0.676 119.651 120.400 -0.122 0.000 2.025 166 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 166 K C 2.281 178.807 176.600 -0.122 0.000 1.049 166 K CA 1.283 57.493 56.287 -0.127 0.000 0.933 166 K CB -0.207 32.221 32.500 -0.121 0.000 0.714 166 K HN 0.379 nan 8.250 nan 0.000 0.438 167 R N 1.080 121.507 120.500 -0.122 0.000 2.096 167 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 167 R C 2.352 178.618 176.300 -0.057 0.000 1.127 167 R CA 1.467 57.514 56.100 -0.088 0.000 0.968 167 R CB -0.456 29.790 30.300 -0.089 0.000 0.861 167 R HN 0.393 nan 8.270 nan 0.000 0.440 168 I N -3.150 117.378 120.570 -0.069 0.000 3.684 168 I HA 0.292 4.462 4.170 -0.000 0.000 0.304 168 I C 0.737 176.828 176.117 -0.043 0.000 1.278 168 I CA 0.664 61.952 61.300 -0.021 0.000 1.272 168 I CB 0.250 38.260 38.000 0.018 0.000 1.029 168 I HN 0.203 nan 8.210 nan 0.000 0.458 169 G N 1.775 110.488 108.800 -0.145 0.000 2.140 169 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.211 169 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.211 169 G C 0.034 174.679 174.900 -0.425 0.000 1.013 169 G CA 0.008 45.016 45.100 -0.153 0.000 0.705 169 G HN 0.250 nan 8.290 nan 0.000 0.508 170 V N 0.957 120.475 119.914 -0.661 0.000 2.740 170 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 170 V C -0.954 174.950 176.094 -0.317 0.000 1.054 170 V CA -0.878 60.931 62.300 -0.818 0.000 1.106 170 V CB 0.965 32.447 31.823 -0.568 0.000 0.957 170 V HN 0.206 nan 8.190 nan 0.000 0.486 171 P HA -0.043 nan 4.420 nan 0.000 0.263 171 P C 0.828 178.085 177.300 -0.071 0.000 1.175 171 P CA 0.444 63.507 63.100 -0.062 0.000 0.761 171 P CB 0.503 32.199 31.700 -0.006 0.000 0.794 172 E N 3.781 123.947 120.200 -0.058 0.000 2.051 172 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 172 E C 1.794 178.361 176.600 -0.054 0.000 0.991 172 E CA 1.045 57.407 56.400 -0.063 0.000 0.799 172 E CB 0.006 29.672 29.700 -0.057 0.000 0.748 172 E HN 0.376 nan 8.360 nan 0.000 0.449 173 R N 0.344 120.822 120.500 -0.036 0.000 2.152 173 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 173 R C 2.179 178.469 176.300 -0.016 0.000 1.117 173 R CA 1.553 57.636 56.100 -0.028 0.000 0.981 173 R CB -0.538 29.753 30.300 -0.016 0.000 0.870 173 R HN 0.254 nan 8.270 nan 0.000 0.451 174 I N 0.974 121.538 120.570 -0.010 0.000 2.277 174 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 174 I C 2.228 178.365 176.117 0.034 0.000 1.094 174 I CA 0.722 62.030 61.300 0.013 0.000 1.393 174 I CB -0.135 37.870 38.000 0.009 0.000 1.078 174 I HN -0.025 nan 8.210 nan 0.000 0.417 175 V N 1.174 121.090 119.914 0.003 0.000 2.392 175 V HA -0.278 3.841 4.120 -0.000 0.000 0.249 175 V C 2.284 178.331 176.094 -0.078 0.000 1.059 175 V CA 1.861 64.175 62.300 0.025 0.000 1.051 175 V CB -0.681 31.116 31.823 -0.042 0.000 0.658 175 V HN 0.403 nan 8.190 nan 0.000 0.455 176 K N -0.124 120.211 120.400 -0.107 0.000 2.314 176 K HA 0.020 4.340 4.320 -0.000 0.000 0.198 176 K C 1.069 177.608 176.600 -0.102 0.000 1.045 176 K CA -0.100 56.084 56.287 -0.172 0.000 0.988 176 K CB 0.100 32.518 32.500 -0.136 0.000 0.783 176 K HN 0.362 nan 8.250 nan 0.000 0.484 177 K N 2.700 123.088 120.400 -0.020 0.000 2.559 177 K HA -0.105 4.215 4.320 -0.000 0.000 0.279 177 K C -0.290 176.350 176.600 0.068 0.000 0.967 177 K CA 0.390 56.690 56.287 0.022 0.000 1.000 177 K CB 0.441 32.968 32.500 0.044 0.000 0.890 177 K HN -0.179 nan 8.250 nan 0.000 0.501 178 K N 4.439 124.879 120.400 0.067 0.000 2.339 178 K HA 0.154 4.474 4.320 -0.000 0.000 0.286 178 K C -2.286 174.415 176.600 0.168 0.000 1.050 178 K CA -1.780 54.576 56.287 0.115 0.000 0.956 178 K CB 0.668 33.211 32.500 0.072 0.000 0.990 178 K HN 0.377 nan 8.250 nan 0.000 0.475 179 P HA -0.058 nan 4.420 nan 0.000 0.262 179 P C -1.296 176.111 177.300 0.177 0.000 1.182 179 P CA 0.211 63.465 63.100 0.257 0.000 0.761 179 P CB 0.829 32.778 31.700 0.414 0.000 0.795 180 S N 1.923 117.697 115.700 0.124 0.000 2.562 180 S HA 0.540 5.010 4.470 -0.000 0.000 0.274 180 S C 0.595 175.215 174.600 0.034 0.000 1.160 180 S CA -0.133 58.103 58.200 0.060 0.000 0.933 180 S CB 0.915 64.120 63.200 0.008 0.000 1.100 180 S HN 0.310 nan 8.310 nan 0.000 0.468 181 A N 2.723 125.536 122.820 -0.011 0.000 2.119 181 A HA 0.444 4.764 4.320 -0.000 0.000 0.217 181 A C 1.770 179.310 177.584 -0.073 0.000 1.153 181 A CA 1.084 53.082 52.037 -0.066 0.000 0.692 181 A CB -1.237 17.642 19.000 -0.202 0.000 0.799 181 A HN 2.311 nan 8.150 nan 0.000 0.458 182 G N -0.922 107.817 108.800 -0.103 0.000 2.168 182 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 182 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 182 G C 0.725 175.675 174.900 0.082 0.000 0.997 182 G CA 0.607 45.699 45.100 -0.013 0.000 0.708 182 G HN 0.494 nan 8.290 nan 0.000 0.520 183 L N -2.081 119.112 121.223 -0.049 0.000 2.478 183 L HA 0.274 4.614 4.340 -0.000 0.000 0.223 183 L C 1.154 178.272 176.870 0.413 0.000 1.140 183 L CA 1.075 55.983 54.840 0.113 0.000 0.842 183 L CB -0.239 41.827 42.059 0.011 0.000 0.953 183 L HN 0.648 nan 8.230 nan 0.000 0.452 184 W N -1.078 120.328 121.300 0.177 0.000 3.707 184 W HA 0.390 5.050 4.660 0.000 0.000 0.294 184 W C -0.985 175.428 176.519 -0.176 0.000 1.248 184 W CA -1.516 55.863 57.345 0.057 0.000 1.217 184 W CB -0.061 29.443 29.460 0.073 0.000 1.306 184 W HN -0.176 nan 8.180 nan 0.000 0.532 185 E N 2.175 122.254 120.200 -0.202 0.000 2.608 185 E HA 0.316 4.666 4.350 -0.000 0.000 0.259 185 E C 1.256 177.902 176.600 0.077 0.000 0.951 185 E CA 2.013 58.287 56.400 -0.210 0.000 0.945 185 E CB 0.251 29.776 29.700 -0.291 0.000 0.916 185 E HN 1.169 nan 8.360 nan 0.000 0.477 186 G N 2.707 111.513 108.800 0.009 0.000 2.199 186 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.254 186 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.254 186 G C 0.304 175.250 174.900 0.076 0.000 0.982 186 G CA 0.317 45.460 45.100 0.071 0.000 0.632 186 G HN 0.590 nan 8.290 nan 0.000 0.529 187 Q N 0.976 120.724 119.800 -0.088 0.000 2.330 187 Q HA 0.483 4.823 4.340 -0.000 0.000 0.279 187 Q C -0.693 175.215 176.000 -0.153 0.000 1.024 187 Q CA 0.906 56.508 55.803 -0.336 0.000 0.900 187 Q CB 0.327 28.340 28.738 -1.209 0.000 1.221 187 Q HN 0.232 nan 8.270 nan 0.000 0.396 188 T N 4.572 119.091 114.554 -0.058 0.000 2.928 188 T HA 0.110 4.460 4.350 -0.000 0.000 0.296 188 T C -0.497 174.201 174.700 -0.003 0.000 1.000 188 T CA -0.807 61.292 62.100 -0.002 0.000 0.989 188 T CB 1.421 70.304 68.868 0.025 0.000 1.005 188 T HN 0.598 nan 8.240 nan 0.000 0.442 189 D N 1.881 122.298 120.400 0.027 0.000 2.088 189 D HA -0.122 4.518 4.640 -0.000 0.000 0.191 189 D C 1.897 178.027 176.300 -0.282 0.000 0.992 189 D CA 1.539 55.464 54.000 -0.125 0.000 0.831 189 D CB 0.135 40.995 40.800 0.101 0.000 0.973 189 D HN 0.692 nan 8.370 nan 0.000 0.447 190 E N 0.192 120.285 120.200 -0.177 0.000 2.070 190 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 190 E C 1.707 178.225 176.600 -0.136 0.000 1.004 190 E CA 1.406 57.685 56.400 -0.202 0.000 0.805 190 E CB -0.152 29.512 29.700 -0.059 0.000 0.744 190 E HN 0.259 nan 8.360 nan 0.000 0.451 191 D N -0.023 120.340 120.400 -0.062 0.000 2.178 191 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 191 D C 1.762 178.050 176.300 -0.019 0.000 0.980 191 D CA 0.951 54.938 54.000 -0.023 0.000 0.842 191 D CB 0.046 40.858 40.800 0.020 0.000 0.948 191 D HN 0.203 nan 8.370 nan 0.000 0.472 192 E N -0.678 119.497 120.200 -0.043 0.000 2.250 192 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 192 E C 1.254 177.795 176.600 -0.099 0.000 0.986 192 E CA 0.266 56.665 56.400 -0.002 0.000 0.849 192 E CB 0.213 29.965 29.700 0.087 0.000 0.797 192 E HN 0.106 nan 8.360 nan 0.000 0.482 193 L N -0.059 121.017 121.223 -0.246 0.000 2.509 193 L HA 0.251 4.591 4.340 -0.000 0.000 0.222 193 L C 1.232 178.003 176.870 -0.165 0.000 1.123 193 L CA 1.044 55.723 54.840 -0.268 0.000 0.856 193 L CB 0.107 41.898 42.059 -0.447 0.000 0.985 193 L HN 0.247 nan 8.230 nan 0.000 0.456 194 G N 0.808 109.532 108.800 -0.126 0.000 2.314 194 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.292 194 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.292 194 G C 0.097 174.942 174.900 -0.091 0.000 1.059 194 G CA 0.708 45.759 45.100 -0.082 0.000 0.982 194 G HN 0.344 nan 8.290 nan 0.000 0.505 195 I N -1.265 119.232 120.570 -0.121 0.000 2.558 195 I HA 0.374 4.544 4.170 -0.000 0.000 0.301 195 I C 0.121 176.150 176.117 -0.147 0.000 1.879 195 I CA -0.185 61.050 61.300 -0.109 0.000 0.959 195 I CB 0.997 38.935 38.000 -0.104 0.000 1.541 195 I HN 0.628 nan 8.210 nan 0.000 0.576 196 S N 4.673 120.329 115.700 -0.073 0.000 2.601 196 S HA 0.333 4.803 4.470 -0.000 0.000 0.271 196 S C 0.652 175.249 174.600 -0.004 0.000 1.305 196 S CA -0.239 57.949 58.200 -0.020 0.000 1.022 196 S CB 0.967 64.197 63.200 0.051 0.000 0.940 196 S HN 0.603 nan 8.310 nan 0.000 0.525 197 Y N 1.968 122.345 120.300 0.128 0.000 2.274 197 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 197 Y C 2.372 178.347 175.900 0.125 0.000 1.145 197 Y CA 1.793 59.964 58.100 0.117 0.000 1.203 197 Y CB -0.839 37.699 38.460 0.130 0.000 0.984 197 Y HN 0.750 nan 8.280 nan 0.000 0.533 198 N N -0.484 118.403 118.700 0.312 0.000 2.084 198 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 198 N C 1.659 177.232 175.510 0.105 0.000 1.030 198 N CA 1.202 54.370 53.050 0.197 0.000 0.849 198 N CB -0.343 38.232 38.487 0.146 0.000 1.012 198 N HN 0.129 nan 8.380 nan 0.000 0.423 199 L N 0.512 121.780 121.223 0.075 0.000 2.027 199 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 199 L C 1.884 178.774 176.870 0.034 0.000 1.074 199 L CA 1.135 56.000 54.840 0.042 0.000 0.745 199 L CB -0.860 41.212 42.059 0.021 0.000 0.898 199 L HN 0.220 nan 8.230 nan 0.000 0.433 200 L N -0.213 121.026 121.223 0.026 0.000 1.997 200 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 200 L C 1.996 178.891 176.870 0.042 0.000 1.074 200 L CA 2.204 57.055 54.840 0.018 0.000 0.763 200 L CB -1.129 40.917 42.059 -0.022 0.000 0.890 200 L HN 0.323 nan 8.230 nan 0.000 0.434 201 D N -0.581 119.848 120.400 0.048 0.000 2.117 201 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 201 D C 2.143 178.372 176.300 -0.118 0.000 0.987 201 D CA 1.160 55.102 54.000 -0.097 0.000 0.829 201 D CB -0.150 40.587 40.800 -0.104 0.000 0.961 201 D HN 0.434 nan 8.370 nan 0.000 0.460 202 E N 0.321 120.522 120.200 0.001 0.000 2.058 202 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 202 E C 2.441 179.119 176.600 0.130 0.000 0.997 202 E CA 0.595 57.060 56.400 0.109 0.000 0.801 202 E CB -0.250 29.506 29.700 0.093 0.000 0.746 202 E HN 0.416 nan 8.360 nan 0.000 0.450 203 I N 0.840 121.446 120.570 0.060 0.000 2.163 203 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 203 I C 2.609 178.752 176.117 0.044 0.000 1.081 203 I CA 0.776 62.098 61.300 0.037 0.000 1.353 203 I CB -0.404 37.608 38.000 0.021 0.000 1.054 203 I HN 0.043 nan 8.210 nan 0.000 0.407 204 L N -0.270 120.991 121.223 0.064 0.000 1.971 204 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 204 L C 2.595 179.564 176.870 0.166 0.000 1.072 204 L CA 1.953 56.872 54.840 0.132 0.000 0.758 204 L CB -0.886 41.317 42.059 0.241 0.000 0.889 204 L HN 0.470 nan 8.230 nan 0.000 0.433 205 W N 1.547 122.757 121.300 -0.150 0.000 2.304 205 W HA -0.249 4.411 4.660 0.000 0.000 0.315 205 W C 2.733 179.247 176.519 -0.007 0.000 1.233 205 W CA 1.760 59.045 57.345 -0.100 0.000 1.261 205 W CB -0.353 28.939 29.460 -0.280 0.000 1.150 205 W HN -0.035 nan 8.180 nan 0.000 0.494 206 R N -0.614 119.746 120.500 -0.233 0.000 2.062 206 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 206 R C 2.529 178.699 176.300 -0.216 0.000 1.128 206 R CA 1.676 57.523 56.100 -0.421 0.000 0.960 206 R CB -0.905 29.222 30.300 -0.288 0.000 0.855 206 R HN 0.292 nan 8.270 nan 0.000 0.432 207 M N 0.291 119.837 119.600 -0.090 0.000 2.175 207 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 207 M C 1.195 177.481 176.300 -0.023 0.000 1.063 207 M CA 1.738 57.010 55.300 -0.047 0.000 1.119 207 M CB 0.227 32.821 32.600 -0.010 0.000 1.377 207 M HN 0.051 nan 8.290 nan 0.000 0.415 208 I N -0.561 120.019 120.570 0.017 0.000 2.947 208 I HA -0.067 4.103 4.170 -0.000 0.000 0.263 208 I C 1.714 177.855 176.117 0.040 0.000 1.130 208 I CA 0.752 62.082 61.300 0.050 0.000 1.448 208 I CB -0.583 37.488 38.000 0.118 0.000 1.222 208 I HN 0.103 nan 8.210 nan 0.000 0.453 209 D N 0.798 121.231 120.400 0.055 0.000 2.085 209 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 209 D C 2.200 178.457 176.300 -0.071 0.000 0.981 209 D CA 1.474 55.504 54.000 0.049 0.000 0.834 209 D CB -0.269 40.644 40.800 0.189 0.000 0.992 209 D HN 0.177 nan 8.370 nan 0.000 0.457 210 L N -0.368 120.714 121.223 -0.236 0.000 2.492 210 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 210 L C 0.271 177.047 176.870 -0.157 0.000 1.132 210 L CA 0.092 54.781 54.840 -0.251 0.000 0.850 210 L CB -0.187 41.592 42.059 -0.466 0.000 0.966 210 L HN -0.036 nan 8.230 nan 0.000 0.454 211 K N 0.290 120.619 120.400 -0.119 0.000 3.071 211 K HA -0.170 4.150 4.320 -0.000 0.000 0.265 211 K C -0.260 176.288 176.600 -0.086 0.000 1.060 211 K CA 0.631 56.872 56.287 -0.076 0.000 0.767 211 K CB -1.835 30.635 32.500 -0.049 0.000 1.241 211 K HN 0.274 nan 8.250 nan 0.000 0.486 212 I N 0.566 121.065 120.570 -0.120 0.000 2.519 212 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 212 I C 1.558 177.629 176.117 -0.076 0.000 1.047 212 I CA -0.183 61.053 61.300 -0.107 0.000 1.381 212 I CB 0.933 38.845 38.000 -0.147 0.000 1.417 212 I HN 0.283 nan 8.210 nan 0.000 0.540 213 G N 4.057 112.823 108.800 -0.058 0.000 2.491 213 G HA2 0.024 3.984 3.960 -0.000 0.000 0.238 213 G HA3 0.024 3.984 3.960 -0.000 0.000 0.238 213 G C 0.982 175.858 174.900 -0.040 0.000 1.277 213 G CA -0.522 44.553 45.100 -0.042 0.000 0.851 213 G HN 0.907 nan 8.290 nan 0.000 0.573 214 K N 0.808 121.190 120.400 -0.031 0.000 2.211 214 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 214 K C 1.591 178.176 176.600 -0.024 0.000 1.047 214 K CA 1.705 57.977 56.287 -0.026 0.000 0.935 214 K CB -0.003 32.486 32.500 -0.020 0.000 0.728 214 K HN 0.439 nan 8.250 nan 0.000 0.452 215 E N 1.691 121.878 120.200 -0.023 0.000 2.017 215 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 215 E C 2.047 178.634 176.600 -0.021 0.000 0.997 215 E CA 1.771 58.159 56.400 -0.020 0.000 0.804 215 E CB -0.181 29.508 29.700 -0.018 0.000 0.757 215 E HN 0.555 nan 8.360 nan 0.000 0.448 216 E N 0.365 120.548 120.200 -0.027 0.000 2.110 216 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 216 E C 2.061 178.643 176.600 -0.030 0.000 0.988 216 E CA 0.892 57.275 56.400 -0.029 0.000 0.804 216 E CB -0.120 29.557 29.700 -0.038 0.000 0.745 216 E HN 0.220 nan 8.360 nan 0.000 0.458 217 I N 1.159 121.707 120.570 -0.037 0.000 2.118 217 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 217 I C 2.607 178.713 176.117 -0.017 0.000 1.070 217 I CA 1.251 62.530 61.300 -0.035 0.000 1.327 217 I CB -0.474 37.503 38.000 -0.039 0.000 1.034 217 I HN 0.203 nan 8.210 nan 0.000 0.405 218 A N 0.337 123.147 122.820 -0.016 0.000 2.024 218 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 218 A C 2.372 179.952 177.584 -0.007 0.000 1.164 218 A CA 1.954 53.986 52.037 -0.010 0.000 0.643 218 A CB -0.500 18.493 19.000 -0.010 0.000 0.806 218 A HN 0.441 nan 8.150 nan 0.000 0.451 219 K N -0.407 119.987 120.400 -0.010 0.000 1.995 219 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 219 K C 0.923 177.522 176.600 -0.003 0.000 1.041 219 K CA 1.234 57.517 56.287 -0.007 0.000 0.942 219 K CB -0.234 32.260 32.500 -0.010 0.000 0.731 219 K HN 0.248 nan 8.250 nan 0.000 0.439 220 D N 1.013 121.410 120.400 -0.005 0.000 2.389 220 D HA -0.125 4.515 4.640 -0.000 0.000 0.221 220 D C 1.607 177.917 176.300 0.015 0.000 0.974 220 D CA 0.767 54.770 54.000 0.004 0.000 0.923 220 D CB 0.191 40.989 40.800 -0.002 0.000 0.892 220 D HN 0.288 nan 8.370 nan 0.000 0.518 221 L N -1.448 119.782 121.223 0.012 0.000 2.546 221 L HA 0.271 4.611 4.340 -0.000 0.000 0.182 221 L C 1.523 178.400 176.870 0.012 0.000 1.167 221 L CA 0.686 55.536 54.840 0.018 0.000 0.845 221 L CB 0.158 42.227 42.059 0.016 0.000 1.134 221 L HN 0.143 nan 8.230 nan 0.000 0.500 222 G N 0.553 109.357 108.800 0.006 0.000 2.147 222 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.128 222 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.128 222 G C -0.571 174.331 174.900 0.002 0.000 1.026 222 G CA -0.561 44.541 45.100 0.004 0.000 0.693 222 G HN 0.080 nan 8.290 nan 0.000 0.499 223 I N 1.002 121.573 120.570 0.001 0.000 2.693 223 I HA 0.575 4.745 4.170 -0.000 0.000 0.303 223 I C -2.039 174.075 176.117 -0.004 0.000 1.025 223 I CA -2.865 58.435 61.300 -0.001 0.000 1.086 223 I CB 1.568 39.567 38.000 -0.000 0.000 1.268 223 I HN -0.172 nan 8.210 nan 0.000 0.440 224 P HA 0.020 nan 4.420 nan 0.000 0.265 224 P C 0.704 177.999 177.300 -0.008 0.000 1.193 224 P CA -0.267 62.829 63.100 -0.007 0.000 0.765 224 P CB 0.476 32.172 31.700 -0.007 0.000 0.823 225 L N 3.678 124.896 121.223 -0.008 0.000 2.349 225 L HA -0.198 4.142 4.340 -0.000 0.000 0.220 225 L C 1.922 178.786 176.870 -0.010 0.000 1.130 225 L CA 2.144 56.978 54.840 -0.010 0.000 0.791 225 L CB -1.109 40.944 42.059 -0.010 0.000 0.918 225 L HN 0.412 nan 8.230 nan 0.000 0.444 226 S N -1.602 114.092 115.700 -0.010 0.000 2.414 226 S HA -0.161 4.309 4.470 -0.000 0.000 0.227 226 S C 2.002 176.595 174.600 -0.012 0.000 1.022 226 S CA 1.073 59.267 58.200 -0.011 0.000 0.958 226 S CB -0.837 62.357 63.200 -0.010 0.000 0.797 226 S HN 0.535 nan 8.310 nan 0.000 0.493 227 L N 1.336 122.552 121.223 -0.013 0.000 2.156 227 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 227 L C 2.185 179.046 176.870 -0.015 0.000 1.095 227 L CA 0.796 55.627 54.840 -0.015 0.000 0.770 227 L CB -0.180 41.871 42.059 -0.015 0.000 0.914 227 L HN 0.219 nan 8.230 nan 0.000 0.439 228 V N 0.665 120.571 119.914 -0.012 0.000 2.548 228 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 228 V C 2.414 178.501 176.094 -0.012 0.000 1.055 228 V CA 1.701 63.995 62.300 -0.011 0.000 1.065 228 V CB -0.486 31.331 31.823 -0.011 0.000 0.681 228 V HN 0.635 nan 8.190 nan 0.000 0.462 229 E N 1.158 121.350 120.200 -0.013 0.000 2.158 229 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 229 E C 2.060 178.651 176.600 -0.014 0.000 0.982 229 E CA 0.989 57.381 56.400 -0.013 0.000 0.823 229 E CB -0.521 29.172 29.700 -0.012 0.000 0.766 229 E HN 0.373 nan 8.360 nan 0.000 0.468 230 R N 1.193 121.683 120.500 -0.016 0.000 2.105 230 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 230 R C 1.871 178.158 176.300 -0.022 0.000 1.135 230 R CA 1.617 57.705 56.100 -0.020 0.000 0.967 230 R CB -0.877 29.409 30.300 -0.024 0.000 0.861 230 R HN 0.243 nan 8.270 nan 0.000 0.442 231 V N 0.519 120.421 119.914 -0.020 0.000 2.323 231 V HA -0.126 3.994 4.120 -0.000 0.000 0.244 231 V C 2.295 178.383 176.094 -0.010 0.000 1.041 231 V CA 1.991 64.281 62.300 -0.016 0.000 1.025 231 V CB -0.566 31.253 31.823 -0.007 0.000 0.656 231 V HN 0.478 nan 8.190 nan 0.000 0.451 232 E N 0.122 120.317 120.200 -0.009 0.000 2.171 232 E HA -0.319 4.031 4.350 -0.000 0.000 0.197 232 E C 2.186 178.778 176.600 -0.013 0.000 0.997 232 E CA 1.797 58.192 56.400 -0.009 0.000 0.810 232 E CB -0.030 29.664 29.700 -0.010 0.000 0.738 232 E HN 0.736 nan 8.360 nan 0.000 0.467 233 E N 0.324 120.515 120.200 -0.015 0.000 2.017 233 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 233 E C 2.282 178.870 176.600 -0.020 0.000 0.997 233 E CA 1.163 57.553 56.400 -0.016 0.000 0.804 233 E CB -0.142 29.549 29.700 -0.015 0.000 0.757 233 E HN 0.315 nan 8.360 nan 0.000 0.448 234 L N 0.779 121.988 121.223 -0.024 0.000 2.127 234 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 234 L C 2.518 179.362 176.870 -0.043 0.000 1.089 234 L CA 0.920 55.741 54.840 -0.031 0.000 0.757 234 L CB -0.410 41.630 42.059 -0.032 0.000 0.899 234 L HN 0.309 nan 8.230 nan 0.000 0.434 235 I N -0.437 120.113 120.570 -0.033 0.000 2.193 235 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 235 I C 2.531 178.614 176.117 -0.055 0.000 1.084 235 I CA 1.246 62.520 61.300 -0.043 0.000 1.365 235 I CB -0.330 37.660 38.000 -0.018 0.000 1.064 235 I HN 0.185 nan 8.210 nan 0.000 0.410 236 K N 1.224 121.604 120.400 -0.034 0.000 2.097 236 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 236 K C 1.958 178.545 176.600 -0.022 0.000 1.049 236 K CA 1.252 57.524 56.287 -0.026 0.000 0.933 236 K CB -0.201 32.290 32.500 -0.014 0.000 0.717 236 K HN 0.318 nan 8.250 nan 0.000 0.442 237 K N 0.797 121.184 120.400 -0.021 0.000 2.439 237 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 237 K C 1.603 178.193 176.600 -0.016 0.000 1.041 237 K CA 1.083 57.374 56.287 0.007 0.000 0.970 237 K CB 0.203 32.706 32.500 0.005 0.000 0.773 237 K HN 0.121 nan 8.250 nan 0.000 0.479 238 S N -0.403 115.214 115.700 -0.138 0.000 2.568 238 S HA 0.072 4.542 4.470 -0.000 0.000 0.232 238 S C 1.387 175.756 174.600 -0.385 0.000 0.975 238 S CA -0.416 57.569 58.200 -0.357 0.000 0.949 238 S CB 0.437 63.440 63.200 -0.327 0.000 0.829 238 S HN 0.220 nan 8.310 nan 0.000 0.479 239 E N 2.333 122.417 120.200 -0.193 0.000 2.160 239 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 239 E C 1.624 178.150 176.600 -0.123 0.000 0.991 239 E CA 1.724 58.046 56.400 -0.131 0.000 0.810 239 E CB -0.305 29.371 29.700 -0.039 0.000 0.742 239 E HN 1.014 nan 8.360 nan 0.000 0.466 240 H N -0.833 118.183 119.070 -0.090 0.000 2.561 240 H HA 0.088 4.644 4.556 -0.000 0.000 0.278 240 H C 1.377 176.634 175.328 -0.118 0.000 1.014 240 H CA 0.908 56.909 56.048 -0.078 0.000 1.211 240 H CB 0.076 29.793 29.762 -0.075 0.000 1.365 240 H HN 0.018 nan 8.280 nan 0.000 0.594 241 K N 0.336 120.409 120.400 -0.545 0.000 2.361 241 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 241 K C 0.987 177.521 176.600 -0.109 0.000 1.032 241 K CA 0.025 56.076 56.287 -0.393 0.000 1.048 241 K CB 0.515 32.653 32.500 -0.602 0.000 0.842 241 K HN 0.266 nan 8.250 nan 0.000 0.526 242 R N 1.585 121.992 120.500 -0.154 0.000 2.515 242 R HA 0.099 4.439 4.340 -0.000 0.000 0.294 242 R C -0.170 176.169 176.300 0.065 0.000 1.021 242 R CA -0.076 55.968 56.100 -0.094 0.000 1.081 242 R CB 0.314 30.420 30.300 -0.323 0.000 1.263 242 R HN 0.140 nan 8.270 nan 0.000 0.557 243 R N -1.107 119.442 120.500 0.081 0.000 2.739 243 R HA 0.398 4.738 4.340 -0.000 0.000 0.271 243 R C -1.065 175.359 176.300 0.206 0.000 1.010 243 R CA -0.892 55.285 56.100 0.128 0.000 0.897 243 R CB 0.965 31.320 30.300 0.091 0.000 1.236 243 R HN -0.126 nan 8.270 nan 0.000 0.466 244 L N 1.208 122.554 121.223 0.205 0.000 2.439 244 L HA 0.416 4.756 4.340 -0.000 0.000 0.261 244 L C -1.818 175.181 176.870 0.214 0.000 1.153 244 L CA -2.240 52.754 54.840 0.256 0.000 0.808 244 L CB 0.831 42.982 42.059 0.152 0.000 1.126 244 L HN 0.486 nan 8.230 nan 0.000 0.460 245 P HA -0.010 nan 4.420 nan 0.000 0.258 245 P C -0.691 176.667 177.300 0.096 0.000 1.172 245 P CA 0.437 63.638 63.100 0.167 0.000 0.762 245 P CB 0.082 31.854 31.700 0.119 0.000 0.764 246 I N 0.577 121.195 120.570 0.080 0.000 2.707 246 I HA 0.908 5.078 4.170 -0.000 0.000 0.309 246 I C 0.330 176.462 176.117 0.024 0.000 1.001 246 I CA -0.812 60.513 61.300 0.041 0.000 1.129 246 I CB 2.317 40.335 38.000 0.030 0.000 1.308 246 I HN 0.320 nan 8.210 nan 0.000 0.466 247 G N 2.134 110.931 108.800 -0.005 0.000 2.733 247 G HA2 0.701 4.661 3.960 -0.000 0.000 0.288 247 G HA3 0.701 4.661 3.960 -0.000 0.000 0.288 247 G C -2.789 172.052 174.900 -0.099 0.000 1.373 247 G CA -1.167 43.924 45.100 -0.015 0.000 0.895 247 G HN 0.680 nan 8.290 nan 0.000 0.479 248 P HA 0.339 nan 4.420 nan 0.000 0.272 248 P C -0.304 176.529 177.300 -0.777 0.000 1.223 248 P CA -0.061 62.841 63.100 -0.329 0.000 0.784 248 P CB 1.582 33.163 31.700 -0.198 0.000 0.923 249 S N 0.081 115.346 115.700 -0.726 0.000 2.651 249 S HA 0.590 5.060 4.470 -0.000 0.000 0.291 249 S C -0.447 173.583 174.600 -0.951 0.000 1.141 249 S CA -0.615 57.141 58.200 -0.741 0.000 1.027 249 S CB 0.046 63.066 63.200 -0.300 0.000 1.043 249 S HN 0.329 nan 8.310 nan 0.000 0.530 250 F N 0.937 120.893 119.950 0.009 0.000 2.815 250 F HA 0.413 4.940 4.527 -0.000 0.000 0.323 250 F C 1.286 177.090 175.800 0.007 0.000 1.151 250 F CA -0.494 57.510 58.000 0.007 0.000 1.191 250 F CB -0.132 38.872 39.000 0.006 0.000 1.069 250 F HN 0.433 nan 8.300 nan 0.000 0.514 251 E N 1.398 121.654 120.200 0.094 0.000 2.070 251 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 251 E C 1.926 178.566 176.600 0.067 0.000 1.004 251 E CA 2.026 58.468 56.400 0.069 0.000 0.805 251 E CB -0.208 29.509 29.700 0.029 0.000 0.744 251 E HN 0.481 nan 8.360 nan 0.000 0.451 252 D N -0.451 119.986 120.400 0.061 0.000 2.371 252 D HA -0.133 4.507 4.640 -0.000 0.000 0.221 252 D C 1.379 177.717 176.300 0.063 0.000 0.986 252 D CA 0.468 54.499 54.000 0.052 0.000 0.899 252 D CB -0.038 40.786 40.800 0.040 0.000 0.902 252 D HN 0.284 nan 8.370 nan 0.000 0.530 253 L N 0.256 121.536 121.223 0.096 0.000 2.640 253 L HA 0.283 4.623 4.340 -0.000 0.000 0.230 253 L C 0.816 177.721 176.870 0.058 0.000 1.123 253 L CA -0.206 54.684 54.840 0.083 0.000 0.900 253 L CB 0.292 42.422 42.059 0.119 0.000 1.146 253 L HN -0.153 nan 8.230 nan 0.000 0.484 254 I N 1.027 121.635 120.570 0.064 0.000 2.379 254 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 254 I C 0.025 176.159 176.117 0.028 0.000 1.063 254 I CA -0.339 60.987 61.300 0.044 0.000 1.351 254 I CB 1.303 39.334 38.000 0.052 0.000 1.410 254 I HN -0.219 nan 8.210 nan 0.000 0.505 255 V N 7.217 127.142 119.914 0.017 0.000 2.381 255 V HA 0.273 4.392 4.120 -0.000 0.000 0.257 255 V C 0.939 177.040 176.094 0.012 0.000 1.057 255 V CA -0.088 62.219 62.300 0.012 0.000 1.013 255 V CB 0.060 31.887 31.823 0.006 0.000 1.069 255 V HN 0.928 nan 8.190 nan 0.000 0.484 256 G N 0.000 108.808 108.800 0.014 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 45.107 45.100 0.012 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925