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 1nnw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVYVAVLANI AGNLPALTAA LSRIEEMREE GYEIEKYYIL GNIVGLFPYP DATA SEQUENCE KEVIEVIKDL TKKENVKIIR GKYDQIIAMS DPHATDPGYI DKLELPGHVK DATA SEQUENCE KALKFTWEKL GHEGREYLRD LPIYLVDKIG GNEVFGVYGS PINPFDGEVL DATA SEQUENCE AEQPTSYYEA IMRPVKDYEM LIVASPMYPV DAMTRYGRVV CPGSVGFPPG DATA SEQUENCE KEHKATFALV DVDTLKPKFI EVEYDKKIIE ERIRAEGLPE EIIKILYHGG DATA SEQUENCE RP 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 V N 0.992 120.724 119.914 -0.304 0.000 2.384 2 V HA 0.891 5.010 4.120 -0.001 0.000 0.287 2 V C -1.236 174.592 176.094 -0.444 0.000 1.020 2 V CA -0.969 61.199 62.300 -0.220 0.000 0.850 2 V CB 0.643 32.370 31.823 -0.160 0.000 0.987 2 V HN 1.278 nan 8.190 nan 0.000 0.436 3 Y N 2.541 122.819 120.300 -0.037 0.000 2.581 3 Y HA 0.724 5.274 4.550 -0.001 0.000 0.345 3 Y C -0.226 175.592 175.900 -0.135 0.000 1.036 3 Y CA -1.336 56.728 58.100 -0.060 0.000 1.042 3 Y CB 2.452 40.905 38.460 -0.011 0.000 1.289 3 Y HN 0.415 nan 8.280 nan 0.000 0.471 4 V N 2.175 122.077 119.914 -0.019 0.000 2.394 4 V HA 0.634 4.753 4.120 -0.001 0.000 0.282 4 V C -0.058 175.922 176.094 -0.190 0.000 1.031 4 V CA -0.949 61.220 62.300 -0.218 0.000 0.881 4 V CB 1.089 32.664 31.823 -0.414 0.000 0.982 4 V HN 0.855 nan 8.190 nan 0.000 0.451 5 A N 5.366 128.002 122.820 -0.307 0.000 2.347 5 A HA 0.621 4.940 4.320 -0.001 0.000 0.287 5 A C -0.349 177.178 177.584 -0.095 0.000 1.199 5 A CA -0.214 51.686 52.037 -0.227 0.000 0.851 5 A CB 0.250 18.937 19.000 -0.521 0.000 1.118 5 A HN 0.696 nan 8.150 nan 0.000 0.525 6 V N 4.655 124.609 119.914 0.066 0.000 2.378 6 V HA 0.466 4.585 4.120 -0.001 0.000 0.288 6 V C -0.566 175.662 176.094 0.225 0.000 1.016 6 V CA -0.304 62.090 62.300 0.158 0.000 0.840 6 V CB 0.910 32.838 31.823 0.175 0.000 0.994 6 V HN 0.750 nan 8.190 nan 0.000 0.431 7 L N 4.044 125.388 121.223 0.201 0.000 2.370 7 L HA 1.000 5.339 4.340 -0.001 0.000 0.266 7 L C 0.029 177.006 176.870 0.178 0.000 1.002 7 L CA -0.257 54.695 54.840 0.186 0.000 0.818 7 L CB 2.128 44.245 42.059 0.097 0.000 1.325 7 L HN 0.799 nan 8.230 nan 0.000 0.418 8 A N 1.209 124.135 122.820 0.176 0.000 2.572 8 A HA 0.690 5.009 4.320 -0.001 0.000 0.295 8 A C -0.442 177.244 177.584 0.170 0.000 1.072 8 A CA -0.524 51.613 52.037 0.166 0.000 0.691 8 A CB 1.207 20.299 19.000 0.154 0.000 1.291 8 A HN 0.657 nan 8.150 nan 0.000 0.404 9 N N -0.036 118.775 118.700 0.186 0.000 2.746 9 N HA -0.146 4.594 4.740 -0.001 0.000 0.250 9 N C 0.710 176.354 175.510 0.222 0.000 1.055 9 N CA 1.008 54.186 53.050 0.214 0.000 0.699 9 N CB -0.988 37.612 38.487 0.188 0.000 0.919 9 N HN 0.660 nan 8.380 nan 0.000 0.548 10 I N 0.277 120.955 120.570 0.178 0.000 2.226 10 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 10 I C 1.655 177.903 176.117 0.218 0.000 1.100 10 I CA 1.444 62.829 61.300 0.142 0.000 1.374 10 I CB -0.232 37.825 38.000 0.095 0.000 1.057 10 I HN 0.467 nan 8.210 nan 0.000 0.413 11 A N 0.822 123.812 122.820 0.283 0.000 2.822 11 A HA -0.155 4.164 4.320 -0.001 0.000 0.287 11 A C 1.437 179.247 177.584 0.376 0.000 1.479 11 A CA 0.795 53.067 52.037 0.391 0.000 0.779 11 A CB -2.096 17.255 19.000 0.585 0.000 1.022 11 A HN 1.305 nan 8.150 nan 0.000 0.532 12 G N -1.513 107.456 108.800 0.282 0.000 2.148 12 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.254 12 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.254 12 G C -0.008 175.108 174.900 0.360 0.000 0.981 12 G CA 0.766 46.046 45.100 0.300 0.000 0.670 12 G HN 1.778 nan 8.290 nan 0.000 0.528 13 N N 0.624 119.450 118.700 0.210 0.000 2.719 13 N HA 0.357 5.097 4.740 -0.001 0.000 0.243 13 N C 1.474 176.848 175.510 -0.226 0.000 1.104 13 N CA -0.264 52.767 53.050 -0.031 0.000 0.981 13 N CB 0.657 39.001 38.487 -0.239 0.000 1.290 13 N HN 0.245 nan 8.380 nan 0.000 0.513 14 L N 6.216 127.190 121.223 -0.416 0.000 2.017 14 L HA 0.098 4.437 4.340 -0.001 0.000 0.208 14 L C -0.976 175.636 176.870 -0.431 0.000 1.073 14 L CA 1.898 56.461 54.840 -0.462 0.000 0.745 14 L CB -0.945 40.747 42.059 -0.612 0.000 0.894 14 L HN 0.351 nan 8.230 nan 0.000 0.432 15 P HA -0.157 nan 4.420 nan 0.000 0.216 15 P C 1.467 178.583 177.300 -0.306 0.000 1.150 15 P CA 2.008 64.935 63.100 -0.288 0.000 0.837 15 P CB -0.197 31.411 31.700 -0.155 0.000 0.786 16 A N -0.763 121.713 122.820 -0.574 0.000 1.897 16 A HA -0.143 4.177 4.320 -0.001 0.000 0.215 16 A C 2.116 179.497 177.584 -0.339 0.000 1.181 16 A CA 1.282 52.860 52.037 -0.765 0.000 0.620 16 A CB -1.620 16.735 19.000 -1.075 0.000 0.821 16 A HN 0.151 nan 8.150 nan 0.000 0.443 17 L N -0.070 120.996 121.223 -0.261 0.000 2.017 17 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 17 L C 2.420 179.200 176.870 -0.150 0.000 1.073 17 L CA 2.897 57.638 54.840 -0.166 0.000 0.745 17 L CB -1.210 40.771 42.059 -0.129 0.000 0.894 17 L HN 0.364 nan 8.230 nan 0.000 0.432 18 T N 0.088 114.550 114.554 -0.153 0.000 2.665 18 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 18 T C 1.881 176.531 174.700 -0.084 0.000 1.035 18 T CA 1.644 63.675 62.100 -0.114 0.000 1.151 18 T CB -0.636 68.164 68.868 -0.113 0.000 0.862 18 T HN 0.567 nan 8.240 nan 0.000 0.438 19 A N 1.141 123.915 122.820 -0.076 0.000 1.933 19 A HA 0.196 4.516 4.320 -0.001 0.000 0.218 19 A C 2.611 180.190 177.584 -0.009 0.000 1.175 19 A CA 1.791 53.818 52.037 -0.017 0.000 0.628 19 A CB -0.977 18.044 19.000 0.036 0.000 0.814 19 A HN 0.519 nan 8.150 nan 0.000 0.444 20 A N -0.209 122.576 122.820 -0.057 0.000 1.873 20 A HA 0.025 4.344 4.320 -0.001 0.000 0.215 20 A C 2.143 179.578 177.584 -0.248 0.000 1.186 20 A CA 1.387 53.347 52.037 -0.127 0.000 0.616 20 A CB -0.558 18.296 19.000 -0.243 0.000 0.823 20 A HN 0.455 nan 8.150 nan 0.000 0.442 21 L N -0.612 120.502 121.223 -0.181 0.000 2.093 21 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 21 L C 2.786 179.619 176.870 -0.062 0.000 1.085 21 L CA 1.299 56.066 54.840 -0.123 0.000 0.755 21 L CB -0.450 41.552 42.059 -0.095 0.000 0.904 21 L HN 0.304 nan 8.230 nan 0.000 0.435 22 S N -0.321 115.352 115.700 -0.046 0.000 2.383 22 S HA -0.187 4.282 4.470 -0.001 0.000 0.227 22 S C 2.043 176.643 174.600 0.001 0.000 1.026 22 S CA 1.204 59.394 58.200 -0.017 0.000 0.981 22 S CB -0.180 63.014 63.200 -0.011 0.000 0.818 22 S HN 0.281 nan 8.310 nan 0.000 0.472 23 R N 1.725 122.234 120.500 0.015 0.000 2.081 23 R HA 0.106 4.445 4.340 -0.001 0.000 0.235 23 R C 1.861 178.185 176.300 0.039 0.000 1.131 23 R CA 1.375 57.507 56.100 0.053 0.000 0.960 23 R CB -0.876 29.510 30.300 0.144 0.000 0.856 23 R HN 0.431 nan 8.270 nan 0.000 0.436 24 I N 0.753 121.323 120.570 0.002 0.000 2.286 24 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 24 I C 1.913 178.030 176.117 0.001 0.000 1.115 24 I CA 1.285 62.572 61.300 -0.022 0.000 1.392 24 I CB -0.267 37.675 38.000 -0.096 0.000 1.065 24 I HN 0.219 nan 8.210 nan 0.000 0.418 25 E N 0.470 120.678 120.200 0.015 0.000 2.106 25 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 25 E C 2.237 178.853 176.600 0.027 0.000 0.984 25 E CA 1.017 57.433 56.400 0.028 0.000 0.806 25 E CB -0.193 29.520 29.700 0.022 0.000 0.750 25 E HN 0.428 nan 8.360 nan 0.000 0.458 26 E N 0.298 120.509 120.200 0.018 0.000 2.077 26 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 26 E C 2.126 178.743 176.600 0.027 0.000 0.989 26 E CA 1.081 57.493 56.400 0.021 0.000 0.800 26 E CB -0.282 29.426 29.700 0.014 0.000 0.746 26 E HN 0.379 nan 8.360 nan 0.000 0.452 27 M N -0.433 119.166 119.600 -0.001 0.000 2.229 27 M HA -0.048 4.431 4.480 -0.001 0.000 0.264 27 M C 2.461 178.836 176.300 0.125 0.000 1.063 27 M CA 1.300 56.591 55.300 -0.015 0.000 1.114 27 M CB -0.263 32.177 32.600 -0.267 0.000 1.387 27 M HN 0.076 nan 8.290 nan 0.000 0.420 28 R N 0.424 120.977 120.500 0.087 0.000 2.081 28 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 28 R C 1.840 178.198 176.300 0.097 0.000 1.131 28 R CA 1.467 57.631 56.100 0.106 0.000 0.960 28 R CB -0.308 30.036 30.300 0.073 0.000 0.856 28 R HN 0.491 nan 8.270 nan 0.000 0.436 29 E N -0.093 120.152 120.200 0.075 0.000 2.268 29 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 29 E C 1.058 177.702 176.600 0.074 0.000 0.995 29 E CA 0.932 57.369 56.400 0.062 0.000 0.836 29 E CB 0.267 29.995 29.700 0.045 0.000 0.763 29 E HN 0.200 nan 8.360 nan 0.000 0.491 30 E N -0.551 119.718 120.200 0.115 0.000 2.403 30 E HA 0.200 4.550 4.350 -0.001 0.000 0.188 30 E C 0.960 177.642 176.600 0.136 0.000 1.056 30 E CA 0.405 56.888 56.400 0.138 0.000 0.892 30 E CB 0.322 30.133 29.700 0.185 0.000 1.049 30 E HN 0.549 nan 8.360 nan 0.000 0.465 31 G N 0.473 109.333 108.800 0.100 0.000 2.175 31 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.244 31 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.244 31 G C -0.088 174.796 174.900 -0.027 0.000 0.982 31 G CA -0.172 44.934 45.100 0.010 0.000 0.641 31 G HN 0.504 nan 8.290 nan 0.000 0.527 32 Y N 1.521 121.846 120.300 0.042 0.000 2.452 32 Y HA 0.479 5.028 4.550 -0.001 0.000 0.348 32 Y C 0.813 176.764 175.900 0.086 0.000 0.985 32 Y CA -0.430 57.715 58.100 0.074 0.000 1.214 32 Y CB 0.861 39.286 38.460 -0.059 0.000 1.136 32 Y HN 0.299 nan 8.280 nan 0.000 0.523 33 E N 4.375 124.710 120.200 0.225 0.000 2.223 33 E HA 0.214 4.563 4.350 -0.001 0.000 0.282 33 E C -0.942 175.752 176.600 0.157 0.000 1.046 33 E CA -0.507 55.978 56.400 0.141 0.000 0.857 33 E CB 0.460 30.202 29.700 0.070 0.000 1.055 33 E HN 0.435 nan 8.360 nan 0.000 0.409 34 I N 5.264 125.881 120.570 0.079 0.000 2.306 34 I HA 0.049 4.219 4.170 -0.001 0.000 0.288 34 I C 1.216 177.315 176.117 -0.029 0.000 1.036 34 I CA 0.117 61.410 61.300 -0.012 0.000 1.221 34 I CB 0.745 38.659 38.000 -0.144 0.000 1.385 34 I HN 0.821 nan 8.210 nan 0.000 0.472 35 E N 6.571 126.751 120.200 -0.033 0.000 2.077 35 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 35 E C 0.248 176.843 176.600 -0.008 0.000 0.989 35 E CA 1.334 57.723 56.400 -0.019 0.000 0.800 35 E CB 0.569 30.250 29.700 -0.032 0.000 0.746 35 E HN 0.738 nan 8.360 nan 0.000 0.452 36 K N -2.503 117.847 120.400 -0.083 0.000 2.672 36 K HA 0.234 4.554 4.320 -0.001 0.000 0.295 36 K C -1.743 174.764 176.600 -0.156 0.000 1.042 36 K CA -0.886 55.404 56.287 0.004 0.000 0.869 36 K CB 0.561 33.083 32.500 0.036 0.000 1.541 36 K HN -0.148 nan 8.250 nan 0.000 0.396 37 Y N 0.104 120.367 120.300 -0.062 0.000 2.409 37 Y HA 0.474 5.023 4.550 -0.001 0.000 0.343 37 Y C -1.145 174.821 175.900 0.109 0.000 0.973 37 Y CA -0.717 57.358 58.100 -0.041 0.000 1.064 37 Y CB 1.665 40.126 38.460 0.001 0.000 1.207 37 Y HN 0.377 nan 8.280 nan 0.000 0.452 38 Y N 3.451 123.848 120.300 0.160 0.000 2.352 38 Y HA 0.610 5.159 4.550 -0.001 0.000 0.339 38 Y C -0.317 175.652 175.900 0.115 0.000 0.992 38 Y CA -2.113 56.053 58.100 0.111 0.000 1.100 38 Y CB 1.281 39.786 38.460 0.074 0.000 1.192 38 Y HN 0.411 nan 8.280 nan 0.000 0.458 39 I N 5.283 126.001 120.570 0.247 0.000 2.439 39 I HA 0.294 4.463 4.170 -0.001 0.000 0.285 39 I C -1.106 175.088 176.117 0.129 0.000 1.021 39 I CA -0.670 60.732 61.300 0.170 0.000 1.091 39 I CB 1.410 39.489 38.000 0.131 0.000 1.242 39 I HN 0.281 nan 8.210 nan 0.000 0.439 40 L N 4.977 126.282 121.223 0.136 0.000 2.334 40 L HA 0.646 4.985 4.340 -0.001 0.000 0.275 40 L C 0.962 177.925 176.870 0.156 0.000 1.036 40 L CA 0.028 54.945 54.840 0.129 0.000 0.807 40 L CB 1.463 43.603 42.059 0.135 0.000 1.231 40 L HN 0.599 nan 8.230 nan 0.000 0.438 41 G N 0.872 109.770 108.800 0.163 0.000 2.683 41 G HA2 0.046 4.005 3.960 -0.001 0.000 0.260 41 G HA3 0.046 4.005 3.960 -0.001 0.000 0.260 41 G C -0.059 174.986 174.900 0.242 0.000 1.238 41 G CA -0.629 44.548 45.100 0.127 0.000 0.934 41 G HN 0.643 nan 8.290 nan 0.000 0.534 42 N N -0.040 118.748 118.700 0.148 0.000 2.513 42 N HA 0.022 4.762 4.740 -0.001 0.000 0.268 42 N C 1.157 176.749 175.510 0.138 0.000 1.180 42 N CA -0.492 52.581 53.050 0.039 0.000 0.948 42 N CB 1.657 40.177 38.487 0.055 0.000 1.083 42 N HN 0.147 nan 8.380 nan 0.000 0.455 43 I N 1.112 121.751 120.570 0.116 0.000 2.296 43 I HA -0.066 4.103 4.170 -0.001 0.000 0.242 43 I C 1.293 177.505 176.117 0.158 0.000 1.087 43 I CA 1.058 62.438 61.300 0.134 0.000 1.393 43 I CB -0.707 37.370 38.000 0.130 0.000 1.093 43 I HN 0.307 nan 8.210 nan 0.000 0.421 44 V N -1.473 118.538 119.914 0.162 0.000 3.193 44 V HA 0.993 5.113 4.120 -0.001 0.000 0.320 44 V C 0.259 176.497 176.094 0.240 0.000 1.112 44 V CA 0.146 62.550 62.300 0.174 0.000 1.026 44 V CB 1.126 33.020 31.823 0.119 0.000 1.128 44 V HN 0.460 nan 8.190 nan 0.000 0.452 45 G N -0.576 108.331 108.800 0.178 0.000 2.528 45 G HA2 0.092 4.051 3.960 -0.001 0.000 0.078 45 G HA3 0.092 4.051 3.960 -0.001 0.000 0.078 45 G C 0.137 174.956 174.900 -0.135 0.000 1.008 45 G CA -0.027 45.122 45.100 0.082 0.000 1.309 45 G HN 0.740 nan 8.290 nan 0.000 0.564 46 L N 0.372 121.455 121.223 -0.233 0.000 2.307 46 L HA 0.412 4.751 4.340 -0.001 0.000 0.211 46 L C 0.431 176.977 176.870 -0.540 0.000 1.099 46 L CA 0.469 55.001 54.840 -0.513 0.000 0.816 46 L CB -0.134 41.440 42.059 -0.810 0.000 0.952 46 L HN 0.094 nan 8.230 nan 0.000 0.455 47 F N 0.774 120.730 119.950 0.009 0.000 2.397 47 F HA 0.308 4.835 4.527 -0.001 0.000 0.331 47 F C -1.579 174.281 175.800 0.099 0.000 1.090 47 F CA -2.620 55.404 58.000 0.039 0.000 1.065 47 F CB 0.119 39.176 39.000 0.094 0.000 1.184 47 F HN -0.217 nan 8.300 nan 0.000 0.499 48 P HA 0.066 nan 4.420 nan 0.000 0.244 48 P C -0.911 176.345 177.300 -0.074 0.000 1.632 48 P CA 0.494 63.621 63.100 0.045 0.000 0.944 48 P CB -0.582 30.941 31.700 -0.294 0.000 1.569 49 Y N 0.142 120.563 120.300 0.202 0.000 2.669 49 Y HA 0.280 4.829 4.550 -0.001 0.000 0.302 49 Y C -1.133 174.812 175.900 0.076 0.000 1.000 49 Y CA -2.164 56.008 58.100 0.119 0.000 1.222 49 Y CB 0.418 38.921 38.460 0.072 0.000 1.209 49 Y HN 0.063 nan 8.280 nan 0.000 0.571 50 P HA -0.188 nan 4.420 nan 0.000 0.216 50 P C 1.593 178.905 177.300 0.020 0.000 1.153 50 P CA 1.360 64.515 63.100 0.092 0.000 0.848 50 P CB 0.424 32.149 31.700 0.042 0.000 0.787 51 K N -0.143 120.252 120.400 -0.010 0.000 2.097 51 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 51 K C 2.239 178.815 176.600 -0.041 0.000 1.050 51 K CA 1.494 57.748 56.287 -0.055 0.000 0.938 51 K CB -0.957 31.504 32.500 -0.064 0.000 0.718 51 K HN 0.331 nan 8.250 nan 0.000 0.442 52 E N -0.064 120.151 120.200 0.025 0.000 2.072 52 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 52 E C 2.036 178.627 176.600 -0.016 0.000 0.982 52 E CA 0.982 57.396 56.400 0.023 0.000 0.803 52 E CB -0.304 29.457 29.700 0.101 0.000 0.755 52 E HN 0.083 nan 8.360 nan 0.000 0.453 53 V N 1.056 120.974 119.914 0.007 0.000 2.287 53 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 53 V C 2.132 178.184 176.094 -0.071 0.000 1.053 53 V CA 1.673 63.961 62.300 -0.019 0.000 1.027 53 V CB -0.387 31.455 31.823 0.032 0.000 0.646 53 V HN 0.288 nan 8.190 nan 0.000 0.447 54 I N -0.379 120.118 120.570 -0.121 0.000 2.226 54 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 54 I C 2.692 178.640 176.117 -0.282 0.000 1.100 54 I CA 1.454 62.582 61.300 -0.287 0.000 1.374 54 I CB -0.458 37.274 38.000 -0.447 0.000 1.057 54 I HN 0.272 nan 8.210 nan 0.000 0.413 55 E N 0.175 120.262 120.200 -0.188 0.000 2.085 55 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 55 E C 2.229 178.759 176.600 -0.116 0.000 0.994 55 E CA 1.362 57.675 56.400 -0.144 0.000 0.801 55 E CB -0.720 28.923 29.700 -0.096 0.000 0.743 55 E HN 0.427 nan 8.360 nan 0.000 0.453 56 V N 0.650 120.503 119.914 -0.101 0.000 2.343 56 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 56 V C 2.298 178.330 176.094 -0.103 0.000 1.051 56 V CA 1.887 64.130 62.300 -0.094 0.000 1.036 56 V CB -0.495 31.274 31.823 -0.089 0.000 0.654 56 V HN 0.411 nan 8.190 nan 0.000 0.451 57 I N -0.575 119.936 120.570 -0.098 0.000 2.315 57 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 57 I C 2.502 178.582 176.117 -0.061 0.000 1.117 57 I CA 1.499 62.755 61.300 -0.072 0.000 1.404 57 I CB -0.353 37.641 38.000 -0.009 0.000 1.071 57 I HN 0.250 nan 8.210 nan 0.000 0.419 58 K N 0.876 121.224 120.400 -0.086 0.000 2.057 58 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 58 K C 2.079 178.648 176.600 -0.051 0.000 1.049 58 K CA 1.817 58.072 56.287 -0.053 0.000 0.931 58 K CB -0.599 31.841 32.500 -0.099 0.000 0.714 58 K HN 0.502 nan 8.250 nan 0.000 0.440 59 D N 1.108 121.465 120.400 -0.072 0.000 2.117 59 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 59 D C 1.837 178.088 176.300 -0.083 0.000 0.987 59 D CA 1.110 55.070 54.000 -0.067 0.000 0.829 59 D CB -0.459 40.300 40.800 -0.069 0.000 0.961 59 D HN 0.036 nan 8.370 nan 0.000 0.460 60 L N 0.433 121.585 121.223 -0.120 0.000 2.093 60 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 60 L C 2.716 179.492 176.870 -0.156 0.000 1.085 60 L CA 2.261 56.987 54.840 -0.190 0.000 0.755 60 L CB -0.499 41.381 42.059 -0.299 0.000 0.904 60 L HN 0.277 nan 8.230 nan 0.000 0.435 61 T N -1.010 113.489 114.554 -0.091 0.000 2.867 61 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 61 T C 1.924 176.612 174.700 -0.020 0.000 1.057 61 T CA 1.341 63.418 62.100 -0.039 0.000 1.136 61 T CB -0.056 68.818 68.868 0.011 0.000 0.874 61 T HN 0.275 nan 8.240 nan 0.000 0.466 62 K N 0.751 121.136 120.400 -0.025 0.000 2.062 62 K HA 0.031 4.350 4.320 -0.001 0.000 0.205 62 K C 2.383 178.973 176.600 -0.015 0.000 1.051 62 K CA 0.966 57.245 56.287 -0.014 0.000 0.941 62 K CB -0.006 32.485 32.500 -0.016 0.000 0.719 62 K HN 0.137 nan 8.250 nan 0.000 0.440 63 K N 0.135 120.516 120.400 -0.032 0.000 2.186 63 K HA -0.032 4.287 4.320 -0.001 0.000 0.202 63 K C 0.092 176.688 176.600 -0.007 0.000 1.052 63 K CA 0.872 57.146 56.287 -0.023 0.000 0.965 63 K CB 0.508 32.985 32.500 -0.038 0.000 0.746 63 K HN 0.009 nan 8.250 nan 0.000 0.457 64 E N 0.078 120.265 120.200 -0.022 0.000 2.423 64 E HA 0.100 4.449 4.350 -0.001 0.000 0.269 64 E C -1.283 175.347 176.600 0.049 0.000 0.948 64 E CA -0.872 55.545 56.400 0.028 0.000 0.802 64 E CB 0.867 30.570 29.700 0.005 0.000 1.339 64 E HN -0.025 nan 8.360 nan 0.000 0.445 65 N N 0.958 119.727 118.700 0.115 0.000 2.415 65 N HA 0.189 4.928 4.740 -0.001 0.000 0.246 65 N C -1.448 174.166 175.510 0.173 0.000 1.078 65 N CA -0.008 53.115 53.050 0.122 0.000 0.942 65 N CB 0.297 38.855 38.487 0.118 0.000 1.140 65 N HN 0.129 nan 8.380 nan 0.000 0.501 66 V N 4.044 124.032 119.914 0.125 0.000 2.588 66 V HA 0.439 4.559 4.120 -0.001 0.000 0.304 66 V C -0.157 176.023 176.094 0.143 0.000 1.042 66 V CA -0.874 61.511 62.300 0.142 0.000 0.877 66 V CB 1.916 33.754 31.823 0.025 0.000 0.996 66 V HN 0.456 nan 8.190 nan 0.000 0.425 67 K N 4.922 125.445 120.400 0.205 0.000 2.345 67 K HA 0.774 5.093 4.320 -0.001 0.000 0.255 67 K C -1.453 175.202 176.600 0.093 0.000 0.934 67 K CA -0.614 55.746 56.287 0.122 0.000 0.801 67 K CB 2.659 35.213 32.500 0.089 0.000 1.137 67 K HN 0.504 nan 8.250 nan 0.000 0.424 68 I N 3.897 124.484 120.570 0.028 0.000 2.608 68 I HA 0.503 4.673 4.170 -0.001 0.000 0.295 68 I C -0.302 175.798 176.117 -0.028 0.000 1.049 68 I CA -1.016 60.299 61.300 0.024 0.000 1.063 68 I CB 1.830 39.851 38.000 0.035 0.000 1.248 68 I HN 0.536 nan 8.210 nan 0.000 0.424 69 I N 2.102 122.661 120.570 -0.018 0.000 2.828 69 I HA 0.661 4.830 4.170 -0.001 0.000 0.302 69 I C -0.525 175.595 176.117 0.004 0.000 1.101 69 I CA -0.972 60.304 61.300 -0.041 0.000 1.031 69 I CB 1.997 39.944 38.000 -0.088 0.000 1.231 69 I HN 0.611 nan 8.210 nan 0.000 0.427 70 R N 3.243 123.748 120.500 0.009 0.000 2.500 70 R HA 0.776 5.115 4.340 -0.001 0.000 0.275 70 R C -0.196 176.152 176.300 0.081 0.000 1.051 70 R CA -0.413 55.703 56.100 0.026 0.000 1.088 70 R CB 1.199 31.496 30.300 -0.004 0.000 1.063 70 R HN 0.913 nan 8.270 nan 0.000 0.511 71 G N 0.362 109.097 108.800 -0.108 0.000 2.820 71 G HA2 0.145 4.104 3.960 -0.001 0.000 0.291 71 G HA3 0.145 4.104 3.960 -0.001 0.000 0.291 71 G C 0.159 174.716 174.900 -0.572 0.000 1.323 71 G CA -0.740 44.023 45.100 -0.562 0.000 1.055 71 G HN 0.744 nan 8.290 nan 0.000 0.520 72 K N -1.335 118.508 120.400 -0.929 0.000 2.044 72 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 72 K C 1.970 178.396 176.600 -0.291 0.000 1.049 72 K CA 1.791 57.790 56.287 -0.480 0.000 0.927 72 K CB -0.377 31.924 32.500 -0.331 0.000 0.713 72 K HN 0.465 nan 8.250 nan 0.000 0.443 73 Y N 2.115 122.266 120.300 -0.248 0.000 2.200 73 Y HA -0.167 4.382 4.550 -0.001 0.000 0.290 73 Y C 2.117 177.937 175.900 -0.134 0.000 1.137 73 Y CA 0.983 59.005 58.100 -0.131 0.000 1.163 73 Y CB -0.728 37.704 38.460 -0.046 0.000 0.988 73 Y HN 0.240 nan 8.280 nan 0.000 0.518 74 D N -0.252 120.142 120.400 -0.009 0.000 2.123 74 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 74 D C 2.066 178.277 176.300 -0.149 0.000 0.992 74 D CA 1.544 55.511 54.000 -0.056 0.000 0.833 74 D CB -0.304 40.453 40.800 -0.071 0.000 0.954 74 D HN 0.320 nan 8.370 nan 0.000 0.455 75 Q N 0.841 120.432 119.800 -0.349 0.000 2.079 75 Q HA -0.068 4.271 4.340 -0.001 0.000 0.200 75 Q C 2.153 178.009 176.000 -0.241 0.000 0.974 75 Q CA 0.914 56.421 55.803 -0.494 0.000 0.840 75 Q CB -0.438 27.558 28.738 -1.236 0.000 0.898 75 Q HN 0.323 nan 8.270 nan 0.000 0.430 76 I N -0.302 120.191 120.570 -0.129 0.000 2.208 76 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 76 I C 1.938 178.155 176.117 0.167 0.000 1.097 76 I CA 1.086 62.407 61.300 0.035 0.000 1.363 76 I CB -0.211 37.825 38.000 0.060 0.000 1.051 76 I HN 0.232 nan 8.210 nan 0.000 0.413 77 I N 0.450 121.103 120.570 0.138 0.000 2.202 77 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 77 I C 2.698 178.878 176.117 0.106 0.000 1.091 77 I CA 1.387 62.826 61.300 0.231 0.000 1.368 77 I CB -0.471 37.621 38.000 0.154 0.000 1.058 77 I HN 0.136 nan 8.210 nan 0.000 0.410 78 A N 1.155 123.967 122.820 -0.014 0.000 1.969 78 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 78 A C 2.404 179.939 177.584 -0.083 0.000 1.169 78 A CA 1.773 53.767 52.037 -0.072 0.000 0.635 78 A CB -0.759 18.176 19.000 -0.107 0.000 0.810 78 A HN 0.589 nan 8.150 nan 0.000 0.445 79 M N 0.410 119.962 119.600 -0.079 0.000 2.476 79 M HA 0.013 4.492 4.480 -0.001 0.000 0.262 79 M C 1.013 177.216 176.300 -0.162 0.000 1.079 79 M CA 1.019 56.262 55.300 -0.095 0.000 1.104 79 M CB -0.710 31.849 32.600 -0.070 0.000 1.409 79 M HN 0.371 nan 8.290 nan 0.000 0.467 80 S N 1.668 117.223 115.700 -0.241 0.000 2.568 80 S HA 0.032 4.501 4.470 -0.001 0.000 0.282 80 S C -0.032 174.427 174.600 -0.235 0.000 1.338 80 S CA -0.593 57.322 58.200 -0.476 0.000 1.045 80 S CB 0.387 63.231 63.200 -0.593 0.000 0.873 80 S HN 0.478 nan 8.310 nan 0.000 0.516 81 D N 2.798 123.061 120.400 -0.228 0.000 2.520 81 D HA 0.078 4.717 4.640 -0.001 0.000 0.243 81 D C -0.916 175.342 176.300 -0.069 0.000 1.160 81 D CA -1.606 52.330 54.000 -0.106 0.000 0.877 81 D CB 0.785 41.551 40.800 -0.056 0.000 1.150 81 D HN 0.342 nan 8.370 nan 0.000 0.494 82 P HA -0.137 nan 4.420 nan 0.000 0.225 82 P C 0.400 177.596 177.300 -0.174 0.000 1.148 82 P CA 1.079 64.045 63.100 -0.223 0.000 0.779 82 P CB 0.137 31.633 31.700 -0.340 0.000 0.780 83 H N -0.877 118.250 119.070 0.095 0.000 2.529 83 H HA 0.410 4.965 4.556 -0.001 0.000 0.277 83 H C 0.837 176.241 175.328 0.126 0.000 1.004 83 H CA -0.468 55.645 56.048 0.108 0.000 1.167 83 H CB -0.074 29.727 29.762 0.065 0.000 1.445 83 H HN 0.084 nan 8.280 nan 0.000 0.554 84 A N 1.310 124.271 122.820 0.236 0.000 2.445 84 A HA 0.183 4.502 4.320 -0.001 0.000 0.242 84 A C 1.576 179.350 177.584 0.316 0.000 1.075 84 A CA 0.423 52.586 52.037 0.210 0.000 0.777 84 A CB 0.271 19.348 19.000 0.128 0.000 1.013 84 A HN 0.406 nan 8.150 nan 0.000 0.493 85 T N -1.661 113.005 114.554 0.185 0.000 3.037 85 T HA 0.276 4.626 4.350 -0.001 0.000 0.251 85 T C 0.087 174.879 174.700 0.154 0.000 1.079 85 T CA 0.742 62.967 62.100 0.208 0.000 1.067 85 T CB -0.435 68.501 68.868 0.114 0.000 0.948 85 T HN 0.837 nan 8.240 nan 0.000 0.496 86 D N 0.053 120.388 120.400 -0.108 0.000 2.596 86 D HA 0.409 5.048 4.640 -0.001 0.000 0.262 86 D C -2.979 172.818 176.300 -0.839 0.000 1.210 86 D CA -1.957 51.823 54.000 -0.367 0.000 0.873 86 D CB 0.811 41.519 40.800 -0.153 0.000 1.408 86 D HN -0.134 nan 8.370 nan 0.000 0.441 87 P HA 0.189 nan 4.420 nan 0.000 0.236 87 P C 0.955 177.968 177.300 -0.478 0.000 1.709 87 P CA -0.265 62.310 63.100 -0.876 0.000 0.942 87 P CB 0.241 31.509 31.700 -0.722 0.000 1.615 88 G N 1.105 109.734 108.800 -0.285 0.000 2.422 88 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 88 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 88 G C 1.301 176.095 174.900 -0.177 0.000 1.140 88 G CA 0.499 45.483 45.100 -0.193 0.000 0.775 88 G HN 0.353 nan 8.290 nan 0.000 0.545 89 Y N 0.673 120.850 120.300 -0.204 0.000 2.298 89 Y HA -0.083 4.466 4.550 -0.001 0.000 0.287 89 Y C 2.192 178.017 175.900 -0.125 0.000 1.164 89 Y CA 0.859 58.872 58.100 -0.145 0.000 1.229 89 Y CB -0.558 37.819 38.460 -0.139 0.000 0.977 89 Y HN 0.217 nan 8.280 nan 0.000 0.538 90 I N 0.965 120.935 120.570 -1.000 0.000 2.394 90 I HA -0.251 3.919 4.170 -0.001 0.000 0.251 90 I C 1.809 177.721 176.117 -0.342 0.000 1.136 90 I CA 1.476 62.325 61.300 -0.750 0.000 1.425 90 I CB -0.450 37.104 38.000 -0.743 0.000 1.079 90 I HN 0.241 nan 8.210 nan 0.000 0.425 91 D N 1.368 121.610 120.400 -0.262 0.000 2.218 91 D HA -0.170 4.469 4.640 -0.001 0.000 0.204 91 D C 2.351 178.587 176.300 -0.107 0.000 0.976 91 D CA 1.515 55.421 54.000 -0.156 0.000 0.853 91 D CB 0.000 40.726 40.800 -0.124 0.000 0.939 91 D HN 0.397 nan 8.370 nan 0.000 0.481 92 K N 0.599 120.942 120.400 -0.095 0.000 2.288 92 K HA 0.022 4.341 4.320 -0.001 0.000 0.201 92 K C 1.444 178.020 176.600 -0.040 0.000 1.048 92 K CA 0.394 56.652 56.287 -0.048 0.000 0.956 92 K CB -0.750 nan 32.500 nan 0.000 0.746 92 K HN 0.165 nan 8.250 nan 0.000 0.461 93 L N 1.109 122.295 121.223 -0.063 0.000 2.436 93 L HA 0.364 4.703 4.340 -0.001 0.000 0.265 93 L C 1.130 177.979 176.870 -0.036 0.000 1.168 93 L CA -0.341 54.475 54.840 -0.040 0.000 0.815 93 L CB 1.022 43.048 42.059 -0.055 0.000 1.109 93 L HN 0.486 nan 8.230 nan 0.000 0.462 94 E N 5.090 125.282 120.200 -0.013 0.000 1.791 94 E HA 0.490 4.839 4.350 -0.001 0.000 0.263 94 E C -0.665 175.930 176.600 -0.008 0.000 1.213 94 E CA 0.065 56.461 56.400 -0.007 0.000 0.991 94 E CB -0.460 29.245 29.700 0.009 0.000 1.068 94 E HN 0.489 nan 8.360 nan 0.000 0.417 95 L N 1.556 122.761 121.223 -0.031 0.000 2.466 95 L HA 0.541 4.880 4.340 -0.001 0.000 0.258 95 L C -2.484 174.341 176.870 -0.075 0.000 0.973 95 L CA -2.460 52.352 54.840 -0.046 0.000 0.826 95 L CB 2.733 44.750 42.059 -0.071 0.000 1.372 95 L HN 0.247 nan 8.230 nan 0.000 0.409 96 P HA 0.055 nan 4.420 nan 0.000 0.268 96 P C 0.658 177.835 177.300 -0.205 0.000 1.208 96 P CA -0.048 62.965 63.100 -0.145 0.000 0.777 96 P CB 0.740 32.289 31.700 -0.252 0.000 0.875 97 G N 1.448 110.201 108.800 -0.078 0.000 2.421 97 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 97 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 97 G C 1.205 176.064 174.900 -0.070 0.000 1.171 97 G CA 1.211 46.282 45.100 -0.049 0.000 0.775 97 G HN 0.791 nan 8.290 nan 0.000 0.543 98 H N -0.748 118.290 119.070 -0.053 0.000 2.456 98 H HA 0.127 4.682 4.556 -0.001 0.000 0.296 98 H C 2.232 177.496 175.328 -0.106 0.000 1.079 98 H CA 0.920 56.923 56.048 -0.076 0.000 1.322 98 H CB -0.374 29.347 29.762 -0.069 0.000 1.388 98 H HN 0.169 nan 8.280 nan 0.000 0.538 99 V N 1.143 120.731 119.914 -0.543 0.000 2.379 99 V HA -0.182 3.938 4.120 -0.001 0.000 0.245 99 V C 2.290 178.219 176.094 -0.274 0.000 1.044 99 V CA 1.926 63.990 62.300 -0.394 0.000 1.036 99 V CB -0.431 31.169 31.823 -0.373 0.000 0.664 99 V HN 0.367 nan 8.190 nan 0.000 0.453 100 K N 0.185 120.451 120.400 -0.224 0.000 2.063 100 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 100 K C 2.241 178.750 176.600 -0.152 0.000 1.048 100 K CA 1.669 57.844 56.287 -0.186 0.000 0.928 100 K CB -0.221 32.184 32.500 -0.159 0.000 0.713 100 K HN 0.396 nan 8.250 nan 0.000 0.442 101 K N 0.123 120.452 120.400 -0.117 0.000 2.103 101 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 101 K C 2.189 178.762 176.600 -0.044 0.000 1.052 101 K CA 1.031 57.276 56.287 -0.069 0.000 0.945 101 K CB -0.050 32.417 32.500 -0.054 0.000 0.722 101 K HN 0.128 nan 8.250 nan 0.000 0.443 102 A N 1.288 124.048 122.820 -0.099 0.000 1.930 102 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 102 A C 2.038 179.617 177.584 -0.010 0.000 1.175 102 A CA 1.187 53.171 52.037 -0.089 0.000 0.627 102 A CB -0.494 18.381 19.000 -0.208 0.000 0.815 102 A HN 0.147 nan 8.150 nan 0.000 0.443 103 L N -0.990 120.171 121.223 -0.104 0.000 2.179 103 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 103 L C 2.474 179.358 176.870 0.024 0.000 1.096 103 L CA 0.982 55.776 54.840 -0.076 0.000 0.779 103 L CB -0.368 41.590 42.059 -0.168 0.000 0.922 103 L HN 0.334 nan 8.230 nan 0.000 0.443 104 K N -0.088 120.308 120.400 -0.008 0.000 2.057 104 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 104 K C 2.114 178.803 176.600 0.149 0.000 1.050 104 K CA 1.450 57.746 56.287 0.015 0.000 0.935 104 K CB -0.281 32.182 32.500 -0.061 0.000 0.715 104 K HN 0.117 nan 8.250 nan 0.000 0.439 105 F N 2.414 122.368 119.950 0.008 0.000 2.095 105 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 105 F C 2.159 177.990 175.800 0.053 0.000 1.104 105 F CA 1.723 59.736 58.000 0.022 0.000 1.232 105 F CB -0.540 38.444 39.000 -0.027 0.000 0.987 105 F HN -0.087 nan 8.300 nan 0.000 0.475 106 T N -0.271 114.314 114.554 0.052 0.000 2.708 106 T HA -0.276 4.073 4.350 -0.001 0.000 0.266 106 T C 1.421 176.098 174.700 -0.040 0.000 1.037 106 T CA 1.683 63.754 62.100 -0.049 0.000 1.146 106 T CB -0.906 68.007 68.868 0.075 0.000 0.865 106 T HN 0.659 nan 8.240 nan 0.000 0.435 107 W N 2.203 123.444 121.300 -0.098 0.000 2.318 107 W HA -0.224 4.435 4.660 -0.001 0.000 0.313 107 W C 2.679 179.141 176.519 -0.095 0.000 1.221 107 W CA 2.370 59.680 57.345 -0.058 0.000 1.266 107 W CB -0.430 29.036 29.460 0.011 0.000 1.150 107 W HN 0.389 nan 8.180 nan 0.000 0.496 108 E N 0.478 120.835 120.200 0.261 0.000 2.047 108 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 108 E C 1.696 178.192 176.600 -0.174 0.000 0.987 108 E CA 1.821 58.289 56.400 0.114 0.000 0.799 108 E CB -0.934 28.844 29.700 0.129 0.000 0.752 108 E HN 0.254 nan 8.360 nan 0.000 0.449 109 K N -0.335 119.870 120.400 -0.324 0.000 2.211 109 K HA 0.133 4.452 4.320 -0.001 0.000 0.203 109 K C 2.028 178.475 176.600 -0.256 0.000 1.050 109 K CA 0.637 56.707 56.287 -0.362 0.000 0.945 109 K CB -0.313 31.809 32.500 -0.630 0.000 0.732 109 K HN 0.408 nan 8.250 nan 0.000 0.451 110 L N -0.838 120.228 121.223 -0.261 0.000 2.109 110 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 110 L C 1.216 177.943 176.870 -0.238 0.000 1.086 110 L CA 0.577 55.279 54.840 -0.231 0.000 0.760 110 L CB -0.725 41.187 42.059 -0.244 0.000 0.910 110 L HN 0.475 nan 8.230 nan 0.000 0.437 111 G N -0.983 107.633 108.800 -0.306 0.000 2.750 111 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.228 111 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.228 111 G C 0.242 174.969 174.900 -0.289 0.000 1.367 111 G CA 0.544 45.488 45.100 -0.260 0.000 0.871 111 G HN 0.431 nan 8.290 nan 0.000 0.560 112 H N -0.028 118.890 119.070 -0.253 0.000 2.428 112 H HA 0.097 4.652 4.556 -0.001 0.000 0.296 112 H C 2.761 177.995 175.328 -0.157 0.000 1.062 112 H CA 2.370 58.289 56.048 -0.214 0.000 1.350 112 H CB 0.155 29.834 29.762 -0.138 0.000 1.403 112 H HN 0.406 nan 8.280 nan 0.000 0.533 113 E N -0.907 119.310 120.200 0.028 0.000 2.106 113 E HA -0.078 4.271 4.350 -0.001 0.000 0.192 113 E C 2.442 179.020 176.600 -0.037 0.000 0.984 113 E CA 0.716 57.129 56.400 0.021 0.000 0.806 113 E CB -0.813 28.891 29.700 0.006 0.000 0.750 113 E HN 0.766 nan 8.360 nan 0.000 0.458 114 G N 0.494 109.235 108.800 -0.097 0.000 2.394 114 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.215 114 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.215 114 G C 1.821 176.669 174.900 -0.087 0.000 1.165 114 G CA 1.186 46.231 45.100 -0.092 0.000 0.784 114 G HN 0.558 nan 8.290 nan 0.000 0.535 115 R N 0.513 120.879 120.500 -0.224 0.000 2.081 115 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 115 R C 2.260 178.438 176.300 -0.203 0.000 1.131 115 R CA 2.101 58.042 56.100 -0.264 0.000 0.960 115 R CB -1.075 28.954 30.300 -0.451 0.000 0.856 115 R HN 0.442 nan 8.270 nan 0.000 0.436 116 E N -0.723 119.341 120.200 -0.226 0.000 2.110 116 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 116 E C 1.748 178.314 176.600 -0.056 0.000 0.988 116 E CA 1.408 57.711 56.400 -0.162 0.000 0.804 116 E CB -0.496 29.132 29.700 -0.121 0.000 0.745 116 E HN 0.731 nan 8.360 nan 0.000 0.458 117 Y N 0.433 120.667 120.300 -0.110 0.000 2.165 117 Y HA -0.184 4.365 4.550 -0.001 0.000 0.286 117 Y C 1.758 177.615 175.900 -0.071 0.000 1.155 117 Y CA 1.705 59.760 58.100 -0.075 0.000 1.164 117 Y CB -0.115 38.305 38.460 -0.067 0.000 0.978 117 Y HN 0.026 nan 8.280 nan 0.000 0.513 118 L N -0.218 120.990 121.223 -0.026 0.000 2.141 118 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 118 L C 2.509 179.289 176.870 -0.151 0.000 1.094 118 L CA 1.227 56.008 54.840 -0.097 0.000 0.763 118 L CB -0.510 41.538 42.059 -0.020 0.000 0.908 118 L HN 0.161 nan 8.230 nan 0.000 0.437 119 R N -0.074 120.342 120.500 -0.139 0.000 2.148 119 R HA -0.121 4.218 4.340 -0.001 0.000 0.227 119 R C 1.424 177.647 176.300 -0.129 0.000 1.103 119 R CA 1.044 57.069 56.100 -0.125 0.000 0.983 119 R CB -0.174 30.052 30.300 -0.123 0.000 0.874 119 R HN 0.352 nan 8.270 nan 0.000 0.451 120 D N 0.447 120.743 120.400 -0.174 0.000 2.347 120 D HA 0.013 4.653 4.640 -0.001 0.000 0.213 120 D C 0.400 176.578 176.300 -0.204 0.000 0.985 120 D CA 0.442 54.337 54.000 -0.175 0.000 0.879 120 D CB 0.161 40.846 40.800 -0.191 0.000 0.919 120 D HN 0.127 nan 8.370 nan 0.000 0.526 121 L N 2.379 123.453 121.223 -0.247 0.000 2.455 121 L HA 0.140 4.479 4.340 -0.001 0.000 0.272 121 L C -1.978 174.824 176.870 -0.114 0.000 1.174 121 L CA -1.498 53.217 54.840 -0.208 0.000 0.869 121 L CB 0.131 42.069 42.059 -0.202 0.000 1.130 121 L HN -0.258 nan 8.230 nan 0.000 0.474 122 P HA 0.090 nan 4.420 nan 0.000 0.269 122 P C 0.693 177.935 177.300 -0.097 0.000 1.215 122 P CA -0.064 62.993 63.100 -0.071 0.000 0.780 122 P CB 0.841 32.502 31.700 -0.065 0.000 0.898 123 I N -0.008 120.469 120.570 -0.156 0.000 2.480 123 I HA -0.080 4.089 4.170 -0.001 0.000 0.251 123 I C 0.327 176.087 176.117 -0.596 0.000 1.124 123 I CA 1.145 62.203 61.300 -0.404 0.000 1.444 123 I CB -0.183 37.399 38.000 -0.696 0.000 1.098 123 I HN 0.285 nan 8.210 nan 0.000 0.428 124 Y N 0.665 120.852 120.300 -0.188 0.000 2.409 124 Y HA 0.529 5.078 4.550 -0.001 0.000 0.339 124 Y C -0.367 175.307 175.900 -0.376 0.000 1.033 124 Y CA -1.226 56.658 58.100 -0.359 0.000 1.094 124 Y CB 1.610 39.866 38.460 -0.340 0.000 1.210 124 Y HN -0.147 nan 8.280 nan 0.000 0.456 125 L N 4.129 125.123 121.223 -0.381 0.000 2.287 125 L HA 0.789 5.128 4.340 -0.001 0.000 0.287 125 L C -1.438 175.153 176.870 -0.464 0.000 1.022 125 L CA -0.490 54.120 54.840 -0.384 0.000 0.814 125 L CB 0.840 42.636 42.059 -0.438 0.000 1.217 125 L HN 0.417 nan 8.230 nan 0.000 0.420 126 V N 4.702 124.457 119.914 -0.264 0.000 2.447 126 V HA 0.620 4.740 4.120 -0.001 0.000 0.292 126 V C -0.850 175.224 176.094 -0.033 0.000 1.021 126 V CA -0.406 61.817 62.300 -0.128 0.000 0.850 126 V CB 1.306 33.136 31.823 0.011 0.000 1.005 126 V HN 0.833 nan 8.190 nan 0.000 0.426 127 D N 2.676 123.083 120.400 0.011 0.000 2.596 127 D HA 0.637 5.276 4.640 -0.001 0.000 0.262 127 D C -1.131 175.252 176.300 0.139 0.000 1.210 127 D CA -0.363 53.675 54.000 0.062 0.000 0.873 127 D CB 2.562 43.375 40.800 0.022 0.000 1.408 127 D HN 0.240 nan 8.370 nan 0.000 0.441 128 K N 0.610 121.096 120.400 0.144 0.000 2.345 128 K HA 0.694 5.014 4.320 -0.001 0.000 0.255 128 K C -0.446 176.239 176.600 0.142 0.000 0.934 128 K CA -0.798 55.571 56.287 0.137 0.000 0.801 128 K CB 1.116 33.675 32.500 0.099 0.000 1.137 128 K HN 0.467 nan 8.250 nan 0.000 0.424 129 I N -1.087 119.561 120.570 0.131 0.000 2.447 129 I HA 0.783 4.952 4.170 -0.001 0.000 0.287 129 I C 0.567 176.715 176.117 0.050 0.000 1.023 129 I CA -0.309 61.043 61.300 0.087 0.000 1.083 129 I CB 1.256 39.306 38.000 0.084 0.000 1.245 129 I HN 0.848 nan 8.210 nan 0.000 0.434 130 G N 5.033 113.848 108.800 0.026 0.000 2.583 130 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.292 130 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.292 130 G C 0.677 175.593 174.900 0.026 0.000 1.203 130 G CA 0.331 45.438 45.100 0.013 0.000 0.987 130 G HN 1.343 nan 8.290 nan 0.000 0.554 131 G N 0.213 109.025 108.800 0.021 0.000 3.042 131 G HA2 0.379 4.338 3.960 -0.001 0.000 0.212 131 G HA3 0.379 4.338 3.960 -0.001 0.000 0.212 131 G C 0.454 175.376 174.900 0.037 0.000 1.166 131 G CA 0.732 45.846 45.100 0.025 0.000 0.767 131 G HN 0.755 nan 8.290 nan 0.000 0.546 132 N N 0.489 119.220 118.700 0.052 0.000 2.479 132 N HA 0.420 5.159 4.740 -0.001 0.000 0.285 132 N C -0.746 174.832 175.510 0.113 0.000 1.075 132 N CA -0.303 52.791 53.050 0.074 0.000 0.967 132 N CB 1.493 40.025 38.487 0.076 0.000 1.137 132 N HN -0.058 nan 8.380 nan 0.000 0.472 133 E N 0.593 120.876 120.200 0.138 0.000 2.249 133 E HA 0.399 4.748 4.350 -0.001 0.000 0.280 133 E C -0.426 176.388 176.600 0.356 0.000 1.016 133 E CA -0.738 55.802 56.400 0.234 0.000 0.830 133 E CB 1.702 31.513 29.700 0.185 0.000 1.081 133 E HN 0.274 nan 8.360 nan 0.000 0.395 134 V N 2.813 122.924 119.914 0.328 0.000 2.604 134 V HA 0.554 4.673 4.120 -0.001 0.000 0.305 134 V C -0.780 175.325 176.094 0.018 0.000 1.043 134 V CA -0.861 61.559 62.300 0.201 0.000 0.888 134 V CB 1.497 33.411 31.823 0.153 0.000 0.995 134 V HN 0.789 nan 8.190 nan 0.000 0.429 135 F N 2.592 122.347 119.950 -0.326 0.000 2.482 135 F HA 0.849 5.376 4.527 -0.001 0.000 0.331 135 F C 0.414 176.066 175.800 -0.246 0.000 1.115 135 F CA -0.218 57.467 58.000 -0.525 0.000 0.955 135 F CB 1.849 40.255 39.000 -0.989 0.000 1.136 135 F HN 0.605 nan 8.300 nan 0.000 0.452 136 G N 4.253 112.689 108.800 -0.607 0.000 2.542 136 G HA2 0.641 4.601 3.960 -0.001 0.000 0.311 136 G HA3 0.641 4.601 3.960 -0.001 0.000 0.311 136 G C -2.266 172.402 174.900 -0.386 0.000 1.298 136 G CA -0.879 44.017 45.100 -0.340 0.000 0.973 136 G HN 0.802 nan 8.290 nan 0.000 0.487 137 V N 2.186 122.012 119.914 -0.147 0.000 3.120 137 V HA 0.402 4.521 4.120 -0.001 0.000 0.303 137 V C 0.500 176.567 176.094 -0.045 0.000 1.238 137 V CA -0.778 61.453 62.300 -0.116 0.000 1.008 137 V CB 1.850 33.685 31.823 0.019 0.000 1.064 137 V HN 0.867 nan 8.190 nan 0.000 0.434 138 Y N 4.083 124.288 120.300 -0.159 0.000 2.133 138 Y HA 0.098 4.648 4.550 -0.001 0.000 0.287 138 Y C 1.566 177.435 175.900 -0.051 0.000 1.134 138 Y CA 2.678 60.730 58.100 -0.080 0.000 1.133 138 Y CB -0.116 38.323 38.460 -0.035 0.000 0.987 138 Y HN 0.716 nan 8.280 nan 0.000 0.502 139 G N -0.996 107.693 108.800 -0.184 0.000 2.680 139 G HA2 0.268 4.227 3.960 -0.001 0.000 0.224 139 G HA3 0.268 4.227 3.960 -0.001 0.000 0.224 139 G C -0.322 174.505 174.900 -0.122 0.000 1.454 139 G CA 0.392 45.351 45.100 -0.234 0.000 0.900 139 G HN 0.515 nan 8.290 nan 0.000 0.570 140 S N -1.105 114.570 115.700 -0.041 0.000 2.550 140 S HA 0.521 4.990 4.470 -0.001 0.000 0.270 140 S C -2.569 172.053 174.600 0.036 0.000 1.145 140 S CA -0.794 57.406 58.200 0.000 0.000 0.852 140 S CB 1.924 65.122 63.200 -0.003 0.000 1.119 140 S HN -0.043 nan 8.310 nan 0.000 0.465 141 P HA -0.103 nan 4.420 nan 0.000 0.216 141 P C 1.334 178.655 177.300 0.036 0.000 1.157 141 P CA 1.394 64.531 63.100 0.062 0.000 0.880 141 P CB -0.095 31.587 31.700 -0.030 0.000 0.791 142 I N -2.408 118.165 120.570 0.004 0.000 2.315 142 I HA -0.125 4.044 4.170 -0.001 0.000 0.248 142 I C 1.002 177.131 176.117 0.021 0.000 1.117 142 I CA 1.111 62.412 61.300 0.001 0.000 1.404 142 I CB -0.210 37.782 38.000 -0.014 0.000 1.071 142 I HN -0.021 nan 8.210 nan 0.000 0.419 143 N N -0.208 118.503 118.700 0.019 0.000 2.640 143 N HA 0.179 4.919 4.740 -0.001 0.000 0.262 143 N C -2.176 173.321 175.510 -0.022 0.000 1.174 143 N CA -1.513 51.547 53.050 0.017 0.000 0.791 143 N CB 1.421 39.930 38.487 0.036 0.000 1.279 143 N HN -0.235 nan 8.380 nan 0.000 0.535 144 P HA -0.059 nan 4.420 nan 0.000 0.216 144 P C 0.654 177.745 177.300 -0.347 0.000 1.154 144 P CA 1.469 64.357 63.100 -0.354 0.000 0.865 144 P CB 0.168 31.430 31.700 -0.730 0.000 0.789 145 F N -1.799 118.215 119.950 0.106 0.000 2.559 145 F HA 0.116 4.643 4.527 -0.001 0.000 0.286 145 F C 1.694 177.591 175.800 0.161 0.000 1.108 145 F CA 0.707 58.790 58.000 0.138 0.000 1.436 145 F CB -0.575 38.431 39.000 0.009 0.000 1.130 145 F HN -0.154 nan 8.300 nan 0.000 0.584 146 D N -0.344 120.202 120.400 0.243 0.000 2.407 146 D HA 0.149 4.789 4.640 -0.001 0.000 0.208 146 D C 1.313 177.671 176.300 0.096 0.000 1.083 146 D CA 0.300 54.396 54.000 0.160 0.000 0.844 146 D CB 0.139 41.015 40.800 0.127 0.000 0.967 146 D HN 0.113 nan 8.370 nan 0.000 0.506 147 G N 0.520 109.362 108.800 0.070 0.000 2.483 147 G HA2 0.259 4.218 3.960 -0.001 0.000 0.248 147 G HA3 0.259 4.218 3.960 -0.001 0.000 0.248 147 G C -0.356 174.542 174.900 -0.003 0.000 1.248 147 G CA -0.007 45.109 45.100 0.027 0.000 0.838 147 G HN -0.116 nan 8.290 nan 0.000 0.566 148 E N -0.038 120.166 120.200 0.007 0.000 2.265 148 E HA 0.397 4.746 4.350 -0.001 0.000 0.262 148 E C -0.653 175.982 176.600 0.059 0.000 0.889 148 E CA -0.642 55.761 56.400 0.004 0.000 0.789 148 E CB 1.870 31.581 29.700 0.018 0.000 1.221 148 E HN 0.502 nan 8.360 nan 0.000 0.414 149 V N 4.331 124.287 119.914 0.071 0.000 2.394 149 V HA 0.442 4.562 4.120 -0.001 0.000 0.282 149 V C 0.336 176.561 176.094 0.218 0.000 1.031 149 V CA -0.573 61.847 62.300 0.199 0.000 0.881 149 V CB 1.134 33.076 31.823 0.198 0.000 0.982 149 V HN 0.655 nan 8.190 nan 0.000 0.451 150 L N 3.843 125.225 121.223 0.265 0.000 2.399 150 L HA 0.685 5.024 4.340 -0.001 0.000 0.266 150 L C 0.771 177.731 176.870 0.149 0.000 1.114 150 L CA -0.209 54.681 54.840 0.084 0.000 0.804 150 L CB 1.221 43.201 42.059 -0.132 0.000 1.146 150 L HN 0.762 nan 8.230 nan 0.000 0.451 151 A N 1.093 123.986 122.820 0.121 0.000 2.272 151 A HA 0.340 4.659 4.320 -0.001 0.000 0.275 151 A C 0.444 178.055 177.584 0.045 0.000 1.096 151 A CA -0.263 51.859 52.037 0.141 0.000 0.822 151 A CB 0.326 19.394 19.000 0.114 0.000 1.088 151 A HN 0.839 nan 8.150 nan 0.000 0.495 152 E N -0.876 119.364 120.200 0.067 0.000 2.476 152 E HA -0.143 4.207 4.350 -0.001 0.000 0.251 152 E C -0.458 176.121 176.600 -0.034 0.000 1.130 152 E CA 0.900 57.301 56.400 0.001 0.000 0.736 152 E CB -1.273 28.376 29.700 -0.085 0.000 1.298 152 E HN 0.634 nan 8.360 nan 0.000 0.400 153 Q N -0.165 119.632 119.800 -0.005 0.000 2.204 153 Q HA 0.513 4.853 4.340 -0.001 0.000 0.254 153 Q C -1.845 174.160 176.000 0.009 0.000 0.981 153 Q CA -1.696 53.967 55.803 -0.234 0.000 0.897 153 Q CB 0.713 28.895 28.738 -0.926 0.000 1.273 153 Q HN 0.020 nan 8.270 nan 0.000 0.464 154 P HA 0.106 nan 4.420 nan 0.000 0.272 154 P C 0.351 177.748 177.300 0.162 0.000 1.240 154 P CA -0.087 63.057 63.100 0.073 0.000 0.791 154 P CB 0.507 32.227 31.700 0.033 0.000 0.978 155 T N 0.158 114.823 114.554 0.184 0.000 2.737 155 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 155 T C 1.890 176.699 174.700 0.181 0.000 1.040 155 T CA 2.300 64.536 62.100 0.226 0.000 1.142 155 T CB -0.768 68.181 68.868 0.135 0.000 0.861 155 T HN 0.673 nan 8.240 nan 0.000 0.456 156 S N 0.879 116.646 115.700 0.111 0.000 2.383 156 S HA -0.211 4.258 4.470 -0.001 0.000 0.229 156 S C 1.852 176.494 174.600 0.070 0.000 1.030 156 S CA 1.204 59.453 58.200 0.081 0.000 1.002 156 S CB -1.026 62.208 63.200 0.058 0.000 0.829 156 S HN 0.623 nan 8.310 nan 0.000 0.467 157 Y N 1.845 122.079 120.300 -0.109 0.000 2.097 157 Y HA -0.228 4.321 4.550 -0.001 0.000 0.282 157 Y C 2.084 177.847 175.900 -0.228 0.000 1.152 157 Y CA 1.801 59.757 58.100 -0.241 0.000 1.136 157 Y CB -0.687 37.498 38.460 -0.460 0.000 0.975 157 Y HN 0.252 nan 8.280 nan 0.000 0.498 158 Y N 0.288 120.677 120.300 0.147 0.000 2.373 158 Y HA -0.096 4.453 4.550 -0.001 0.000 0.293 158 Y C 2.565 178.489 175.900 0.040 0.000 1.129 158 Y CA 1.306 59.445 58.100 0.064 0.000 1.226 158 Y CB -0.671 37.879 38.460 0.150 0.000 1.000 158 Y HN 0.304 nan 8.280 nan 0.000 0.549 159 E N 0.453 120.766 120.200 0.188 0.000 2.072 159 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 159 E C 2.323 179.041 176.600 0.196 0.000 0.985 159 E CA 1.013 57.538 56.400 0.209 0.000 0.801 159 E CB -0.130 29.656 29.700 0.143 0.000 0.750 159 E HN 0.384 nan 8.360 nan 0.000 0.452 160 A N 0.828 123.679 122.820 0.051 0.000 1.969 160 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 160 A C 2.097 179.632 177.584 -0.082 0.000 1.169 160 A CA 1.052 53.075 52.037 -0.024 0.000 0.635 160 A CB -0.447 18.499 19.000 -0.090 0.000 0.810 160 A HN 0.326 nan 8.150 nan 0.000 0.445 161 I N -1.701 118.799 120.570 -0.116 0.000 2.353 161 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 161 I C 2.502 178.603 176.117 -0.027 0.000 1.119 161 I CA 1.361 62.600 61.300 -0.102 0.000 1.417 161 I CB -0.118 37.807 38.000 -0.126 0.000 1.078 161 I HN 0.330 nan 8.210 nan 0.000 0.421 162 M N 0.462 120.091 119.600 0.048 0.000 2.319 162 M HA -0.111 4.368 4.480 -0.001 0.000 0.265 162 M C 2.204 178.484 176.300 -0.034 0.000 1.068 162 M CA 1.511 56.856 55.300 0.075 0.000 1.118 162 M CB -0.451 32.266 32.600 0.195 0.000 1.395 162 M HN -0.026 nan 8.290 nan 0.000 0.435 163 R N -0.041 120.369 120.500 -0.150 0.000 2.083 163 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 163 R C -1.067 175.013 176.300 -0.366 0.000 1.137 163 R CA 1.765 57.541 56.100 -0.539 0.000 0.951 163 R CB -1.432 28.548 30.300 -0.534 0.000 0.851 163 R HN 0.283 nan 8.270 nan 0.000 0.434 164 P HA -0.027 nan 4.420 nan 0.000 0.242 164 P C 0.105 177.299 177.300 -0.177 0.000 1.197 164 P CA 0.770 63.758 63.100 -0.185 0.000 0.765 164 P CB 0.324 31.934 31.700 -0.149 0.000 0.936 165 V N -3.337 116.484 119.914 -0.155 0.000 2.915 165 V HA 0.233 4.352 4.120 -0.001 0.000 0.364 165 V C 1.422 177.535 176.094 0.031 0.000 1.354 165 V CA -0.431 61.807 62.300 -0.104 0.000 1.213 165 V CB -0.516 31.167 31.823 -0.233 0.000 1.268 165 V HN 0.040 nan 8.190 nan 0.000 0.557 166 K N -0.601 119.764 120.400 -0.058 0.000 2.442 166 K HA -0.097 4.222 4.320 -0.001 0.000 0.198 166 K C 0.889 177.483 176.600 -0.011 0.000 1.042 166 K CA 1.371 57.653 56.287 -0.009 0.000 0.958 166 K CB -0.182 32.255 32.500 -0.105 0.000 0.766 166 K HN 0.393 nan 8.250 nan 0.000 0.474 167 D N 0.558 120.901 120.400 -0.094 0.000 2.265 167 D HA -0.110 4.529 4.640 -0.001 0.000 0.208 167 D C -0.071 175.985 176.300 -0.407 0.000 0.977 167 D CA 1.071 54.907 54.000 -0.273 0.000 0.871 167 D CB -0.078 40.469 40.800 -0.422 0.000 0.925 167 D HN 0.280 nan 8.370 nan 0.000 0.485 168 Y N -0.265 120.034 120.300 -0.001 0.000 2.419 168 Y HA 0.153 4.703 4.550 -0.000 0.000 0.328 168 Y C 1.654 177.588 175.900 0.057 0.000 1.162 168 Y CA -0.629 57.496 58.100 0.042 0.000 1.174 168 Y CB 1.398 39.902 38.460 0.073 0.000 1.228 168 Y HN -0.384 nan 8.280 nan 0.000 0.473 169 E N 0.902 121.230 120.200 0.213 0.000 2.299 169 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 169 E C -0.121 176.573 176.600 0.158 0.000 0.998 169 E CA 0.471 56.960 56.400 0.149 0.000 0.851 169 E CB 0.392 30.159 29.700 0.111 0.000 0.795 169 E HN 0.595 nan 8.360 nan 0.000 0.492 170 M N 0.176 119.895 119.600 0.198 0.000 2.371 170 M HA 0.458 4.937 4.480 -0.001 0.000 0.287 170 M C -2.208 174.191 176.300 0.164 0.000 1.149 170 M CA -0.881 54.515 55.300 0.161 0.000 0.929 170 M CB 2.077 34.761 32.600 0.142 0.000 1.683 170 M HN 0.188 nan 8.290 nan 0.000 0.470 171 L N 6.083 127.389 121.223 0.137 0.000 2.313 171 L HA 0.702 5.042 4.340 -0.001 0.000 0.283 171 L C -1.738 175.197 176.870 0.109 0.000 1.013 171 L CA -0.168 54.751 54.840 0.131 0.000 0.816 171 L CB 1.407 43.542 42.059 0.125 0.000 1.236 171 L HN 0.734 nan 8.230 nan 0.000 0.419 172 I N 6.164 126.787 120.570 0.089 0.000 2.378 172 I HA 0.571 4.740 4.170 -0.001 0.000 0.291 172 I C -0.460 175.688 176.117 0.052 0.000 0.992 172 I CA -0.895 60.453 61.300 0.080 0.000 1.154 172 I CB 1.767 39.822 38.000 0.093 0.000 1.315 172 I HN 0.508 nan 8.210 nan 0.000 0.448 173 V N 2.249 122.193 119.914 0.050 0.000 2.914 173 V HA 0.775 4.894 4.120 -0.001 0.000 0.314 173 V C 0.350 176.431 176.094 -0.021 0.000 1.084 173 V CA -0.505 61.795 62.300 0.000 0.000 0.963 173 V CB 1.646 33.469 31.823 -0.001 0.000 1.025 173 V HN 0.791 nan 8.190 nan 0.000 0.432 174 A N 1.445 124.192 122.820 -0.121 0.000 2.044 174 A HA 0.119 4.438 4.320 -0.001 0.000 0.213 174 A C 2.092 179.533 177.584 -0.238 0.000 1.169 174 A CA 1.235 53.190 52.037 -0.137 0.000 0.724 174 A CB -0.548 18.395 19.000 -0.094 0.000 0.840 174 A HN 1.484 nan 8.150 nan 0.000 0.463 175 S N 0.604 116.082 115.700 -0.371 0.000 2.447 175 S HA -0.046 4.423 4.470 -0.001 0.000 0.233 175 S C -0.522 173.997 174.600 -0.135 0.000 1.006 175 S CA 1.192 59.180 58.200 -0.353 0.000 0.957 175 S CB -1.500 61.484 63.200 -0.359 0.000 0.773 175 S HN 0.391 nan 8.310 nan 0.000 0.507 176 P HA -0.010 nan 4.420 nan 0.000 0.218 176 P C 1.032 178.362 177.300 0.050 0.000 1.148 176 P CA 1.329 64.463 63.100 0.058 0.000 0.822 176 P CB -0.281 31.485 31.700 0.110 0.000 0.784 177 M N -6.933 112.643 119.600 -0.040 0.000 2.891 177 M HA -0.263 4.216 4.480 -0.001 0.000 0.178 177 M C -0.707 175.428 176.300 -0.275 0.000 0.649 177 M CA 1.332 56.544 55.300 -0.146 0.000 0.675 177 M CB -1.942 30.524 32.600 -0.223 0.000 2.440 177 M HN 0.002 nan 8.290 nan 0.000 0.288 178 Y N -1.245 119.054 120.300 -0.002 0.000 2.570 178 Y HA 0.524 5.073 4.550 -0.001 0.000 0.345 178 Y C -2.101 173.716 175.900 -0.138 0.000 1.014 178 Y CA -2.479 55.590 58.100 -0.051 0.000 1.063 178 Y CB 0.627 39.054 38.460 -0.056 0.000 1.272 178 Y HN -0.217 nan 8.280 nan 0.000 0.477 179 P HA -0.004 nan 4.420 nan 0.000 0.260 179 P C -1.156 175.939 177.300 -0.341 0.000 1.172 179 P CA 0.504 63.227 63.100 -0.628 0.000 0.760 179 P CB 0.277 31.122 31.700 -1.425 0.000 0.773 180 V N 3.808 123.647 119.914 -0.124 0.000 2.638 180 V HA 0.455 4.574 4.120 -0.001 0.000 0.306 180 V C -0.432 175.723 176.094 0.100 0.000 1.052 180 V CA -0.200 62.066 62.300 -0.056 0.000 0.885 180 V CB 2.311 34.083 31.823 -0.085 0.000 0.999 180 V HN 0.432 nan 8.190 nan 0.000 0.424 181 D N 3.684 124.109 120.400 0.041 0.000 2.328 181 D HA 0.602 5.241 4.640 -0.001 0.000 0.243 181 D C -0.647 175.637 176.300 -0.028 0.000 1.324 181 D CA -0.024 54.031 54.000 0.092 0.000 0.966 181 D CB 1.436 42.382 40.800 0.243 0.000 1.324 181 D HN 0.787 nan 8.370 nan 0.000 0.549 182 A N 4.284 127.038 122.820 -0.109 0.000 2.409 182 A HA 0.524 4.843 4.320 -0.001 0.000 0.300 182 A C -0.148 177.430 177.584 -0.010 0.000 1.273 182 A CA -0.735 51.233 52.037 -0.115 0.000 0.774 182 A CB 0.486 19.247 19.000 -0.399 0.000 1.144 182 A HN 0.581 nan 8.150 nan 0.000 0.472 183 M N 3.374 122.989 119.600 0.025 0.000 2.219 183 M HA 0.369 4.848 4.480 -0.001 0.000 0.353 183 M C 0.562 176.892 176.300 0.050 0.000 1.304 183 M CA 0.770 56.092 55.300 0.038 0.000 1.115 183 M CB 0.550 33.168 32.600 0.029 0.000 1.664 183 M HN 0.815 nan 8.290 nan 0.000 0.459 184 T N 1.283 115.867 114.554 0.050 0.000 2.887 184 T HA 0.473 4.822 4.350 -0.001 0.000 0.292 184 T C 0.749 175.421 174.700 -0.045 0.000 1.087 184 T CA -1.002 61.114 62.100 0.027 0.000 1.009 184 T CB 1.277 70.200 68.868 0.091 0.000 1.203 184 T HN 0.839 nan 8.240 nan 0.000 0.518 185 R N -0.133 120.258 120.500 -0.181 0.000 2.193 185 R HA -0.047 4.292 4.340 -0.001 0.000 0.229 185 R C 0.942 177.079 176.300 -0.271 0.000 1.110 185 R CA 1.394 57.320 56.100 -0.290 0.000 0.988 185 R CB -0.815 29.206 30.300 -0.465 0.000 0.871 185 R HN 0.766 nan 8.270 nan 0.000 0.458 186 Y N 0.613 120.932 120.300 0.031 0.000 2.462 186 Y HA 0.349 4.898 4.550 -0.002 0.000 0.261 186 Y C 1.146 177.071 175.900 0.042 0.000 1.146 186 Y CA -0.041 58.076 58.100 0.028 0.000 1.283 186 Y CB 1.146 39.620 38.460 0.023 0.000 1.090 186 Y HN 0.410 nan 8.280 nan 0.000 0.526 187 G N 0.711 109.603 108.800 0.154 0.000 2.353 187 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.424 187 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.424 187 G C -1.762 173.204 174.900 0.110 0.000 1.320 187 G CA -1.255 43.921 45.100 0.127 0.000 0.995 187 G HN 0.045 nan 8.290 nan 0.000 0.580 188 R N -0.239 120.319 120.500 0.097 0.000 2.265 188 R HA 0.613 4.953 4.340 -0.001 0.000 0.319 188 R C -0.424 175.922 176.300 0.076 0.000 1.006 188 R CA -0.555 55.590 56.100 0.074 0.000 0.880 188 R CB 1.278 31.615 30.300 0.061 0.000 1.077 188 R HN 0.439 nan 8.270 nan 0.000 0.454 189 V N 5.667 125.607 119.914 0.044 0.000 2.383 189 V HA 0.326 4.445 4.120 -0.001 0.000 0.275 189 V C -0.254 175.834 176.094 -0.010 0.000 1.036 189 V CA -0.538 61.779 62.300 0.028 0.000 0.889 189 V CB 1.494 33.333 31.823 0.027 0.000 0.985 189 V HN 0.487 nan 8.190 nan 0.000 0.459 190 V N 4.319 124.264 119.914 0.052 0.000 2.656 190 V HA 0.471 4.590 4.120 -0.001 0.000 0.307 190 V C -0.415 175.749 176.094 0.117 0.000 1.051 190 V CA -0.549 61.809 62.300 0.097 0.000 0.893 190 V CB 2.027 33.921 31.823 0.119 0.000 0.999 190 V HN 0.987 nan 8.190 nan 0.000 0.426 191 C N 7.369 126.760 119.300 0.153 0.000 2.369 191 C HA 0.620 5.079 4.460 -0.001 0.000 0.322 191 C C -1.324 173.827 174.990 0.268 0.000 1.258 191 C CA -1.681 57.428 59.018 0.152 0.000 1.487 191 C CB 1.997 29.791 27.740 0.089 0.000 2.165 191 C HN 0.798 nan 8.230 nan 0.000 0.483 192 P HA 0.198 nan 4.420 nan 0.000 0.237 192 P C 0.765 178.242 177.300 0.296 0.000 1.178 192 P CA 1.781 65.100 63.100 0.365 0.000 0.766 192 P CB 0.027 31.892 31.700 0.276 0.000 0.876 193 G N -0.224 108.669 108.800 0.155 0.000 2.587 193 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.212 193 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.212 193 G C -1.005 173.966 174.900 0.118 0.000 1.327 193 G CA -0.194 44.957 45.100 0.086 0.000 0.898 193 G HN 0.369 nan 8.290 nan 0.000 0.551 194 S N -1.307 114.477 115.700 0.140 0.000 2.552 194 S HA 0.582 5.052 4.470 -0.001 0.000 0.314 194 S C 1.148 175.932 174.600 0.307 0.000 1.099 194 S CA 0.292 58.611 58.200 0.198 0.000 1.070 194 S CB 1.670 64.964 63.200 0.156 0.000 0.998 194 S HN 1.399 nan 8.310 nan 0.000 0.474 195 V N 4.671 124.728 119.914 0.237 0.000 2.323 195 V HA 0.135 4.254 4.120 -0.001 0.000 0.244 195 V C 2.048 178.242 176.094 0.167 0.000 1.041 195 V CA 2.232 64.646 62.300 0.191 0.000 1.025 195 V CB -0.457 31.430 31.823 0.106 0.000 0.656 195 V HN 0.955 nan 8.190 nan 0.000 0.451 196 G N -2.670 106.201 108.800 0.118 0.000 3.443 196 G HA2 0.158 4.117 3.960 -0.001 0.000 0.252 196 G HA3 0.158 4.117 3.960 -0.001 0.000 0.252 196 G C 0.032 174.948 174.900 0.026 0.000 1.015 196 G CA -0.103 44.982 45.100 -0.025 0.000 0.891 196 G HN 0.352 nan 8.290 nan 0.000 0.510 197 F N 2.748 122.681 119.950 -0.028 0.000 2.293 197 F HA 0.473 4.999 4.527 -0.001 0.000 0.370 197 F C -2.328 173.312 175.800 -0.266 0.000 1.090 197 F CA -2.776 55.249 58.000 0.042 0.000 1.133 197 F CB 2.019 41.093 39.000 0.123 0.000 1.360 197 F HN -0.157 nan 8.300 nan 0.000 0.489 198 P HA 0.032 nan 4.420 nan 0.000 0.262 198 P C -2.166 175.205 177.300 0.119 0.000 1.199 198 P CA -0.954 61.956 63.100 -0.317 0.000 0.763 198 P CB 0.448 32.062 31.700 -0.142 0.000 0.790 199 P HA 0.089 nan 4.420 nan 0.000 0.240 199 P C 0.515 177.906 177.300 0.150 0.000 1.190 199 P CA 0.885 64.004 63.100 0.032 0.000 0.781 199 P CB 0.637 32.096 31.700 -0.402 0.000 0.931 200 G N -0.091 108.817 108.800 0.180 0.000 2.664 200 G HA2 0.371 4.330 3.960 -0.001 0.000 0.303 200 G HA3 0.371 4.330 3.960 -0.001 0.000 0.303 200 G C -1.340 173.672 174.900 0.187 0.000 1.243 200 G CA -0.704 44.519 45.100 0.206 0.000 0.826 200 G HN 0.100 nan 8.290 nan 0.000 0.498 201 K N -0.080 120.421 120.400 0.168 0.000 2.219 201 K HA 0.470 4.790 4.320 -0.001 0.000 0.258 201 K C -0.170 176.519 176.600 0.149 0.000 1.008 201 K CA 0.728 57.104 56.287 0.149 0.000 0.928 201 K CB 0.695 33.264 32.500 0.115 0.000 0.983 201 K HN 0.594 nan 8.250 nan 0.000 0.484 202 E N -0.093 120.187 120.200 0.133 0.000 2.269 202 E HA -0.195 4.154 4.350 -0.001 0.000 0.223 202 E C -0.212 176.443 176.600 0.091 0.000 1.244 202 E CA 1.337 57.791 56.400 0.091 0.000 0.713 202 E CB -2.420 27.318 29.700 0.063 0.000 1.178 202 E HN 0.718 nan 8.360 nan 0.000 0.370 203 H N 0.696 119.784 119.070 0.031 0.000 2.886 203 H HA 0.279 4.834 4.556 -0.001 0.000 0.329 203 H C 0.358 175.729 175.328 0.072 0.000 1.044 203 H CA 0.443 56.531 56.048 0.066 0.000 1.456 203 H CB 0.457 30.278 29.762 0.098 0.000 1.464 203 H HN 0.253 nan 8.280 nan 0.000 0.573 204 K N 3.172 123.274 120.400 -0.496 0.000 2.164 204 K HA 0.447 4.767 4.320 -0.001 0.000 0.258 204 K C -0.507 175.789 176.600 -0.507 0.000 0.951 204 K CA -0.926 55.176 56.287 -0.308 0.000 0.844 204 K CB 1.833 34.251 32.500 -0.136 0.000 1.099 204 K HN 0.662 nan 8.250 nan 0.000 0.435 205 A N 2.279 125.083 122.820 -0.027 0.000 2.515 205 A HA 0.128 4.447 4.320 -0.001 0.000 0.263 205 A C -0.315 177.322 177.584 0.089 0.000 1.096 205 A CA 0.414 52.480 52.037 0.048 0.000 0.769 205 A CB -0.295 18.734 19.000 0.048 0.000 1.040 205 A HN 0.583 nan 8.150 nan 0.000 0.505 206 T N 3.334 117.965 114.554 0.128 0.000 2.824 206 T HA 0.690 5.039 4.350 -0.001 0.000 0.282 206 T C -0.538 174.323 174.700 0.268 0.000 0.993 206 T CA -0.072 62.092 62.100 0.106 0.000 0.967 206 T CB 0.644 69.540 68.868 0.047 0.000 0.960 206 T HN 0.771 nan 8.240 nan 0.000 0.441 207 F N 0.113 120.125 119.950 0.103 0.000 2.789 207 F HA 0.931 5.458 4.527 -0.001 0.000 0.319 207 F C -1.323 174.555 175.800 0.129 0.000 1.168 207 F CA -1.797 56.270 58.000 0.112 0.000 0.934 207 F CB 0.772 39.806 39.000 0.056 0.000 1.375 207 F HN 0.654 nan 8.300 nan 0.000 0.480 208 A N 1.267 124.227 122.820 0.233 0.000 2.401 208 A HA 0.805 5.124 4.320 -0.001 0.000 0.310 208 A C -1.696 175.903 177.584 0.025 0.000 1.075 208 A CA -0.883 51.133 52.037 -0.036 0.000 0.746 208 A CB 1.449 20.384 19.000 -0.107 0.000 1.277 208 A HN 0.825 nan 8.150 nan 0.000 0.425 209 L N 2.462 123.601 121.223 -0.141 0.000 2.265 209 L HA 0.418 4.757 4.340 -0.001 0.000 0.289 209 L C -0.797 176.087 176.870 0.024 0.000 1.033 209 L CA -0.792 53.998 54.840 -0.084 0.000 0.814 209 L CB 1.430 43.291 42.059 -0.330 0.000 1.203 209 L HN 0.426 nan 8.230 nan 0.000 0.423 210 V N 2.548 122.518 119.914 0.093 0.000 2.383 210 V HA 0.106 4.225 4.120 -0.001 0.000 0.275 210 V C 0.284 176.463 176.094 0.142 0.000 1.036 210 V CA -0.601 61.747 62.300 0.079 0.000 0.889 210 V CB 1.565 33.397 31.823 0.015 0.000 0.985 210 V HN 0.635 nan 8.190 nan 0.000 0.459 211 D N 3.735 124.189 120.400 0.090 0.000 2.434 211 D HA -0.006 4.634 4.640 -0.001 0.000 0.252 211 D C 1.235 177.444 176.300 -0.152 0.000 1.185 211 D CA 0.112 54.003 54.000 -0.182 0.000 0.886 211 D CB 1.891 42.618 40.800 -0.121 0.000 1.148 211 D HN 0.454 nan 8.370 nan 0.000 0.483 212 V N 1.811 121.598 119.914 -0.212 0.000 2.626 212 V HA -0.159 3.960 4.120 -0.001 0.000 0.252 212 V C 1.347 177.391 176.094 -0.084 0.000 1.067 212 V CA 1.301 63.531 62.300 -0.116 0.000 1.081 212 V CB -0.209 31.547 31.823 -0.112 0.000 0.686 212 V HN 0.322 nan 8.190 nan 0.000 0.468 213 D N 1.714 122.047 120.400 -0.112 0.000 2.091 213 D HA -0.078 4.562 4.640 -0.001 0.000 0.199 213 D C 2.438 178.710 176.300 -0.047 0.000 0.980 213 D CA 2.567 56.523 54.000 -0.074 0.000 0.831 213 D CB -0.458 40.289 40.800 -0.088 0.000 0.987 213 D HN 0.734 nan 8.370 nan 0.000 0.460 214 T N -2.009 112.514 114.554 -0.051 0.000 3.014 214 T HA 0.184 4.534 4.350 -0.001 0.000 0.250 214 T C 1.368 176.063 174.700 -0.007 0.000 1.060 214 T CA -0.097 61.988 62.100 -0.025 0.000 1.040 214 T CB 0.169 69.023 68.868 -0.025 0.000 0.971 214 T HN 0.195 nan 8.240 nan 0.000 0.497 215 L N -0.607 120.611 121.223 -0.010 0.000 4.496 215 L HA -0.168 4.171 4.340 -0.001 0.000 0.419 215 L C 0.355 177.228 176.870 0.005 0.000 1.139 215 L CA 0.434 55.280 54.840 0.011 0.000 0.975 215 L CB -1.871 40.209 42.059 0.035 0.000 2.099 215 L HN 0.383 nan 8.230 nan 0.000 0.818 216 K N 2.950 123.347 120.400 -0.005 0.000 2.297 216 K HA 0.353 4.673 4.320 -0.001 0.000 0.286 216 K C -2.077 174.491 176.600 -0.054 0.000 1.053 216 K CA -1.429 54.847 56.287 -0.017 0.000 0.940 216 K CB 1.054 33.552 32.500 -0.003 0.000 1.019 216 K HN -0.099 nan 8.250 nan 0.000 0.475 217 P HA 0.145 nan 4.420 nan 0.000 0.285 217 P C -1.527 175.462 177.300 -0.518 0.000 1.259 217 P CA -0.404 62.468 63.100 -0.381 0.000 0.794 217 P CB 1.122 32.448 31.700 -0.623 0.000 0.940 218 K N 3.900 124.042 120.400 -0.431 0.000 2.263 218 K HA 0.348 4.667 4.320 -0.001 0.000 0.272 218 K C -0.869 175.426 176.600 -0.509 0.000 1.033 218 K CA -0.656 55.407 56.287 -0.373 0.000 0.884 218 K CB 0.227 32.602 32.500 -0.208 0.000 1.107 218 K HN 0.306 nan 8.250 nan 0.000 0.460 219 F N 5.150 125.018 119.950 -0.137 0.000 2.420 219 F HA 0.308 4.834 4.527 -0.001 0.000 0.352 219 F C 0.521 176.139 175.800 -0.304 0.000 1.108 219 F CA -0.821 57.059 58.000 -0.201 0.000 1.162 219 F CB 0.716 39.650 39.000 -0.110 0.000 1.118 219 F HN 0.161 nan 8.300 nan 0.000 0.510 220 I N 2.946 123.295 120.570 -0.367 0.000 2.474 220 I HA 0.350 4.519 4.170 -0.001 0.000 0.294 220 I C -0.409 175.471 176.117 -0.395 0.000 1.005 220 I CA -0.900 60.088 61.300 -0.519 0.000 1.113 220 I CB 1.673 39.063 38.000 -1.016 0.000 1.289 220 I HN 0.634 nan 8.210 nan 0.000 0.436 221 E N 4.717 124.799 120.200 -0.196 0.000 2.222 221 E HA 0.686 5.036 4.350 -0.001 0.000 0.267 221 E C -1.339 175.241 176.600 -0.034 0.000 0.884 221 E CA -0.740 55.603 56.400 -0.095 0.000 0.764 221 E CB 3.187 32.846 29.700 -0.068 0.000 1.169 221 E HN 0.274 nan 8.360 nan 0.000 0.413 222 V N 1.509 121.442 119.914 0.032 0.000 2.623 222 V HA 0.154 4.273 4.120 -0.001 0.000 0.304 222 V C -0.145 176.016 176.094 0.112 0.000 1.054 222 V CA -1.006 61.341 62.300 0.079 0.000 0.882 222 V CB 1.902 33.812 31.823 0.145 0.000 1.002 222 V HN 0.517 nan 8.190 nan 0.000 0.424 223 E N 3.116 123.361 120.200 0.075 0.000 2.373 223 E HA 0.440 4.790 4.350 -0.001 0.000 0.267 223 E C -0.823 175.865 176.600 0.148 0.000 1.032 223 E CA -0.179 56.255 56.400 0.056 0.000 0.889 223 E CB 1.318 31.017 29.700 -0.002 0.000 0.984 223 E HN 0.744 nan 8.360 nan 0.000 0.425 224 Y N -1.887 118.398 120.300 -0.026 0.000 2.638 224 Y HA 0.627 5.176 4.550 -0.001 0.000 0.339 224 Y C -0.551 175.329 175.900 -0.033 0.000 1.084 224 Y CA -1.811 56.268 58.100 -0.034 0.000 1.068 224 Y CB 1.378 39.807 38.460 -0.051 0.000 1.294 224 Y HN 0.383 nan 8.280 nan 0.000 0.480 225 D N 1.406 121.832 120.400 0.043 0.000 2.336 225 D HA 0.206 4.845 4.640 -0.001 0.000 0.249 225 D C 0.062 176.333 176.300 -0.048 0.000 1.213 225 D CA -0.196 53.787 54.000 -0.030 0.000 0.870 225 D CB 1.102 41.917 40.800 0.024 0.000 1.076 225 D HN 0.642 nan 8.370 nan 0.000 0.483 226 K N 2.665 122.971 120.400 -0.157 0.000 2.459 226 K HA -0.016 4.304 4.320 -0.001 0.000 0.193 226 K C 1.980 178.578 176.600 -0.003 0.000 1.030 226 K CA 0.363 56.552 56.287 -0.163 0.000 1.026 226 K CB 0.214 32.513 32.500 -0.334 0.000 0.809 226 K HN 0.331 nan 8.250 nan 0.000 0.504 227 K N 1.984 122.415 120.400 0.051 0.000 2.001 227 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 227 K C 1.976 178.624 176.600 0.081 0.000 1.048 227 K CA 1.589 57.928 56.287 0.087 0.000 0.932 227 K CB -1.084 nan 32.500 nan 0.000 0.715 227 K HN 0.383 nan 8.250 nan 0.000 0.437 228 I N -1.659 118.957 120.570 0.076 0.000 2.493 228 I HA -0.044 4.126 4.170 -0.001 0.000 0.254 228 I C 2.389 178.594 176.117 0.148 0.000 1.160 228 I CA 1.134 62.495 61.300 0.102 0.000 1.445 228 I CB -0.371 37.692 38.000 0.105 0.000 1.086 228 I HN 0.195 nan 8.210 nan 0.000 0.433 229 I N 1.469 122.125 120.570 0.143 0.000 2.202 229 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 229 I C 2.786 178.967 176.117 0.108 0.000 1.091 229 I CA 1.728 63.135 61.300 0.178 0.000 1.368 229 I CB -0.470 37.574 38.000 0.073 0.000 1.058 229 I HN 0.333 nan 8.210 nan 0.000 0.410 230 E N 1.259 121.508 120.200 0.081 0.000 2.058 230 E HA -0.303 4.047 4.350 -0.001 0.000 0.194 230 E C 2.217 178.857 176.600 0.067 0.000 0.997 230 E CA 2.037 58.495 56.400 0.096 0.000 0.801 230 E CB 0.017 29.817 29.700 0.167 0.000 0.746 230 E HN 0.549 nan 8.360 nan 0.000 0.450 231 E N 0.732 120.970 120.200 0.064 0.000 2.274 231 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 231 E C 1.860 178.469 176.600 0.015 0.000 0.996 231 E CA 1.244 57.668 56.400 0.039 0.000 0.840 231 E CB -0.481 29.246 29.700 0.045 0.000 0.772 231 E HN 0.102 nan 8.360 nan 0.000 0.491 232 R N -0.193 120.314 120.500 0.013 0.000 2.100 232 R HA 0.231 4.571 4.340 -0.001 0.000 0.220 232 R C 2.124 178.355 176.300 -0.115 0.000 1.091 232 R CA 0.971 57.036 56.100 -0.058 0.000 0.986 232 R CB -0.540 29.694 30.300 -0.111 0.000 0.888 232 R HN 0.477 nan 8.270 nan 0.000 0.444 233 I N 0.158 120.679 120.570 -0.081 0.000 2.179 233 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 233 I C 2.225 178.271 176.117 -0.119 0.000 1.088 233 I CA 1.564 62.791 61.300 -0.120 0.000 1.357 233 I CB -0.182 37.794 38.000 -0.040 0.000 1.051 233 I HN 0.137 nan 8.210 nan 0.000 0.409 234 R N 0.524 120.988 120.500 -0.060 0.000 2.092 234 R HA -0.086 4.253 4.340 -0.001 0.000 0.231 234 R C 2.365 178.633 176.300 -0.053 0.000 1.119 234 R CA 1.395 57.466 56.100 -0.048 0.000 0.970 234 R CB -0.460 29.829 30.300 -0.017 0.000 0.864 234 R HN 0.358 nan 8.270 nan 0.000 0.440 235 A N 0.948 123.739 122.820 -0.049 0.000 2.067 235 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 235 A C 1.479 179.036 177.584 -0.046 0.000 1.158 235 A CA 1.180 53.196 52.037 -0.036 0.000 0.661 235 A CB -0.042 18.944 19.000 -0.023 0.000 0.801 235 A HN 0.159 nan 8.150 nan 0.000 0.452 236 E N -1.355 118.786 120.200 -0.098 0.000 2.472 236 E HA 0.188 4.537 4.350 -0.001 0.000 0.196 236 E C 1.034 177.557 176.600 -0.129 0.000 1.033 236 E CA 0.629 56.961 56.400 -0.114 0.000 0.886 236 E CB 0.026 29.549 29.700 -0.294 0.000 0.944 236 E HN 0.761 nan 8.360 nan 0.000 0.492 237 G N 1.819 110.548 108.800 -0.118 0.000 2.171 237 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.238 237 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.238 237 G C 0.041 174.867 174.900 -0.123 0.000 1.039 237 G CA 0.146 45.193 45.100 -0.089 0.000 0.759 237 G HN 0.148 nan 8.290 nan 0.000 0.501 238 L N 0.189 121.301 121.223 -0.186 0.000 2.360 238 L HA 0.536 4.875 4.340 -0.001 0.000 0.271 238 L C -1.388 175.410 176.870 -0.120 0.000 1.057 238 L CA -2.380 52.339 54.840 -0.200 0.000 0.803 238 L CB 0.780 42.642 42.059 -0.329 0.000 1.207 238 L HN -0.089 nan 8.230 nan 0.000 0.445 239 P HA 0.013 nan 4.420 nan 0.000 0.266 239 P C 0.511 177.775 177.300 -0.061 0.000 1.186 239 P CA 0.255 63.322 63.100 -0.056 0.000 0.767 239 P CB 0.523 32.212 31.700 -0.017 0.000 0.820 240 E N 1.301 121.472 120.200 -0.050 0.000 2.268 240 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 240 E C 2.027 178.592 176.600 -0.058 0.000 0.995 240 E CA 1.762 58.139 56.400 -0.040 0.000 0.836 240 E CB -1.474 nan 29.700 nan 0.000 0.763 240 E HN 0.661 nan 8.360 nan 0.000 0.491 241 E N 0.729 120.861 120.200 -0.113 0.000 2.209 241 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 241 E C 2.008 178.504 176.600 -0.173 0.000 0.993 241 E CA 1.351 57.619 56.400 -0.220 0.000 0.819 241 E CB -0.569 28.829 29.700 -0.504 0.000 0.745 241 E HN 0.570 nan 8.360 nan 0.000 0.477 242 I N 0.176 120.679 120.570 -0.110 0.000 2.439 242 I HA -0.050 4.120 4.170 -0.001 0.000 0.251 242 I C 2.558 178.671 176.117 -0.007 0.000 1.139 242 I CA 0.684 61.916 61.300 -0.113 0.000 1.438 242 I CB -0.891 37.003 38.000 -0.177 0.000 1.085 242 I HN 0.273 nan 8.210 nan 0.000 0.427 243 I N 0.655 121.242 120.570 0.028 0.000 2.315 243 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 243 I C 2.514 178.719 176.117 0.147 0.000 1.117 243 I CA 1.024 62.388 61.300 0.107 0.000 1.404 243 I CB -0.228 37.846 38.000 0.122 0.000 1.071 243 I HN 0.144 nan 8.210 nan 0.000 0.419 244 K N 0.710 121.155 120.400 0.075 0.000 2.026 244 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 244 K C 2.115 178.766 176.600 0.085 0.000 1.048 244 K CA 1.477 57.812 56.287 0.080 0.000 0.929 244 K CB -0.344 32.158 32.500 0.003 0.000 0.713 244 K HN 0.331 nan 8.250 nan 0.000 0.439 245 I N 1.240 121.831 120.570 0.034 0.000 2.226 245 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 245 I C 2.437 178.591 176.117 0.060 0.000 1.100 245 I CA 0.600 61.925 61.300 0.041 0.000 1.374 245 I CB -0.260 37.718 38.000 -0.036 0.000 1.057 245 I HN 0.053 nan 8.210 nan 0.000 0.413 246 L N 0.050 121.313 121.223 0.067 0.000 2.043 246 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 246 L C 2.018 178.748 176.870 -0.235 0.000 1.075 246 L CA 2.169 56.960 54.840 -0.081 0.000 0.752 246 L CB -0.585 41.353 42.059 -0.202 0.000 0.891 246 L HN 0.198 nan 8.230 nan 0.000 0.432 247 Y N -2.359 117.972 120.300 0.052 0.000 2.481 247 Y HA 0.196 4.745 4.550 -0.001 0.000 0.258 247 Y C 2.592 178.521 175.900 0.050 0.000 1.103 247 Y CA 1.014 59.135 58.100 0.035 0.000 1.287 247 Y CB -0.456 38.014 38.460 0.017 0.000 1.108 247 Y HN 0.386 nan 8.280 nan 0.000 0.529 248 H N -1.271 117.908 119.070 0.182 0.000 3.058 248 H HA 0.640 5.195 4.556 -0.001 0.000 0.258 248 H C 1.460 176.868 175.328 0.134 0.000 1.015 248 H CA 0.433 56.566 56.048 0.142 0.000 1.210 248 H CB 0.216 nan 29.762 nan 0.000 1.481 248 H HN 0.245 nan 8.280 nan 0.000 0.492 249 G N -1.954 106.927 108.800 0.134 0.000 2.612 249 G HA2 0.492 4.451 3.960 -0.001 0.000 0.686 249 G HA3 0.492 4.451 3.960 -0.001 0.000 0.686 249 G C 0.166 175.186 174.900 0.200 0.000 1.274 249 G CA 0.102 45.301 45.100 0.165 0.000 0.849 249 G HN 1.855 nan 8.290 nan 0.000 0.595 250 G N -1.599 107.381 108.800 0.301 0.000 2.451 250 G HA2 0.786 4.745 3.960 -0.001 0.000 0.292 250 G HA3 0.786 4.745 3.960 -0.001 0.000 0.292 250 G C -1.499 173.609 174.900 0.347 0.000 1.427 250 G CA 0.190 45.506 45.100 0.360 0.000 0.792 250 G HN 1.344 nan 8.290 nan 0.000 0.498 251 R N 0.228 120.855 120.500 0.213 0.000 2.534 251 R HA 0.773 5.112 4.340 -0.001 0.000 0.301 251 R C -2.034 174.240 176.300 -0.043 0.000 0.961 251 R CA -0.894 55.196 56.100 -0.017 0.000 0.871 251 R CB 1.234 31.546 30.300 0.019 0.000 1.170 251 R HN 0.735 nan 8.270 nan 0.000 0.446 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 62.985 63.100 -0.192 0.000 0.800 252 P CB 0.000 31.331 31.700 -0.615 0.000 0.726