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 2p9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE AISIKTPEDI EKMRVAGRLA AEVLEMIEPY VKPGVSTGEL DRICNDYIVN DATA SEQUENCE EQHAVSACLG YHGYPKSVCI SINEVVCHGI PDDAKLLKDG DIVNIDVTVI DATA SEQUENCE KDGFHGDTSK MFIVGKPTIM GERLCRITQE SLYLALRMVK PGINLREIGA DATA SEQUENCE AIQKFVEAEG FSVVREYCGH GIGRGFHEEP QVLHYDSRET NVVLKPGMTF DATA SEQUENCE TIEPMVNAGK KEIRTMKDGW TVKTKDRSLS AQYEHTIVVT DNGCEILTLR DATA SEQUENCE KDDTIPAIIS HD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.026 0.000 1.274 2 A CA 0.000 52.049 52.037 0.019 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 I N 0.754 121.341 120.570 0.029 0.000 2.465 3 I HA 0.548 4.895 4.170 0.296 0.000 0.291 3 I C 0.544 176.694 176.117 0.054 0.000 1.014 3 I CA -0.379 60.945 61.300 0.041 0.000 1.093 3 I CB 2.029 40.047 38.000 0.031 0.000 1.267 3 I HN 0.293 nan 8.210 nan 0.000 0.431 4 S N 6.657 122.400 115.700 0.072 0.000 2.499 4 S HA 0.646 5.293 4.470 0.296 0.000 0.279 4 S C -0.400 174.253 174.600 0.089 0.000 1.219 4 S CA -0.505 57.742 58.200 0.079 0.000 1.062 4 S CB 0.286 63.541 63.200 0.091 0.000 0.978 4 S HN 0.406 nan 8.310 nan 0.000 0.489 5 I N 4.403 125.020 120.570 0.077 0.000 2.307 5 I HA 0.308 4.655 4.170 0.296 0.000 0.289 5 I C -0.191 175.972 176.117 0.076 0.000 1.021 5 I CA -0.921 60.423 61.300 0.074 0.000 1.224 5 I CB 1.282 39.315 38.000 0.056 0.000 1.376 5 I HN 0.470 nan 8.210 nan 0.000 0.470 6 K N 4.210 124.659 120.400 0.082 0.000 2.326 6 K HA 0.196 4.694 4.320 0.296 0.000 0.275 6 K C 0.461 177.086 176.600 0.041 0.000 1.018 6 K CA -0.136 56.199 56.287 0.079 0.000 0.962 6 K CB 0.590 33.134 32.500 0.074 0.000 0.953 6 K HN 0.677 nan 8.250 nan 0.000 0.475 7 T N -0.044 114.531 114.554 0.036 0.000 2.788 7 T HA 0.209 4.737 4.350 0.296 0.000 0.287 7 T C -1.714 172.973 174.700 -0.021 0.000 1.007 7 T CA -1.627 60.481 62.100 0.013 0.000 1.005 7 T CB 0.824 69.705 68.868 0.021 0.000 1.012 7 T HN 0.255 nan 8.240 nan 0.000 0.530 8 P HA -0.060 nan 4.420 nan 0.000 0.216 8 P C 1.228 178.487 177.300 -0.068 0.000 1.150 8 P CA 1.031 64.106 63.100 -0.041 0.000 0.837 8 P CB 0.030 31.713 31.700 -0.028 0.000 0.786 9 E N -0.593 119.569 120.200 -0.062 0.000 2.072 9 E HA -0.162 4.366 4.350 0.296 0.000 0.191 9 E C 1.673 178.167 176.600 -0.177 0.000 0.985 9 E CA 1.255 57.603 56.400 -0.087 0.000 0.801 9 E CB -0.987 28.685 29.700 -0.046 0.000 0.750 9 E HN 0.276 nan 8.360 nan 0.000 0.452 10 D N 0.063 120.349 120.400 -0.190 0.000 2.144 10 D HA -0.067 4.750 4.640 0.296 0.000 0.200 10 D C 1.886 177.906 176.300 -0.467 0.000 0.978 10 D CA 0.673 54.413 54.000 -0.433 0.000 0.833 10 D CB -0.140 40.577 40.800 -0.138 0.000 0.961 10 D HN 0.173 nan 8.370 nan 0.000 0.470 11 I N 0.622 121.058 120.570 -0.224 0.000 2.286 11 I HA -0.243 4.104 4.170 0.296 0.000 0.248 11 I C 2.290 178.296 176.117 -0.185 0.000 1.115 11 I CA 0.966 62.167 61.300 -0.166 0.000 1.392 11 I CB -0.092 37.852 38.000 -0.092 0.000 1.065 11 I HN -0.071 nan 8.210 nan 0.000 0.418 12 E N 1.672 121.764 120.200 -0.181 0.000 2.110 12 E HA -0.205 4.322 4.350 0.296 0.000 0.193 12 E C 2.019 178.506 176.600 -0.188 0.000 0.988 12 E CA 1.550 57.860 56.400 -0.150 0.000 0.804 12 E CB -0.043 29.587 29.700 -0.117 0.000 0.745 12 E HN 0.301 nan 8.360 nan 0.000 0.458 13 K N -0.574 119.636 120.400 -0.317 0.000 2.148 13 K HA -0.050 4.448 4.320 0.296 0.000 0.204 13 K C 1.963 178.395 176.600 -0.280 0.000 1.050 13 K CA 1.157 57.232 56.287 -0.353 0.000 0.942 13 K CB -0.067 32.034 32.500 -0.664 0.000 0.724 13 K HN 0.221 nan 8.250 nan 0.000 0.446 14 M N 0.401 119.814 119.600 -0.311 0.000 2.254 14 M HA -0.062 4.595 4.480 0.296 0.000 0.265 14 M C 1.843 178.104 176.300 -0.066 0.000 1.066 14 M CA 1.374 56.606 55.300 -0.113 0.000 1.123 14 M CB -0.540 32.014 32.600 -0.077 0.000 1.388 14 M HN 0.101 nan 8.290 nan 0.000 0.425 15 R N -0.511 119.934 120.500 -0.091 0.000 2.075 15 R HA -0.078 4.439 4.340 0.296 0.000 0.232 15 R C 2.237 178.511 176.300 -0.043 0.000 1.126 15 R CA 1.166 57.228 56.100 -0.063 0.000 0.963 15 R CB -0.519 29.739 30.300 -0.070 0.000 0.858 15 R HN 0.203 nan 8.270 nan 0.000 0.435 16 V N 1.072 120.956 119.914 -0.050 0.000 2.261 16 V HA -0.235 4.062 4.120 0.296 0.000 0.246 16 V C 2.496 178.583 176.094 -0.012 0.000 1.047 16 V CA 2.004 64.287 62.300 -0.029 0.000 1.015 16 V CB -0.754 31.049 31.823 -0.033 0.000 0.642 16 V HN 0.393 nan 8.190 nan 0.000 0.446 17 A N 0.506 123.323 122.820 -0.005 0.000 1.902 17 A HA -0.114 4.383 4.320 0.296 0.000 0.217 17 A C 2.403 179.996 177.584 0.015 0.000 1.181 17 A CA 2.048 54.092 52.037 0.011 0.000 0.623 17 A CB -1.242 17.786 19.000 0.047 0.000 0.818 17 A HN 0.543 nan 8.150 nan 0.000 0.443 18 G N -0.837 107.973 108.800 0.016 0.000 2.408 18 G HA2 -0.226 3.911 3.960 0.296 0.000 0.217 18 G HA3 -0.226 3.911 3.960 0.296 0.000 0.217 18 G C 1.724 176.643 174.900 0.031 0.000 1.150 18 G CA 0.958 46.074 45.100 0.026 0.000 0.776 18 G HN 0.560 nan 8.290 nan 0.000 0.542 19 R N -0.016 120.495 120.500 0.017 0.000 2.081 19 R HA 0.051 4.569 4.340 0.296 0.000 0.235 19 R C 2.523 178.850 176.300 0.045 0.000 1.131 19 R CA 1.019 57.135 56.100 0.026 0.000 0.960 19 R CB -0.357 29.950 30.300 0.012 0.000 0.856 19 R HN 0.386 nan 8.270 nan 0.000 0.436 20 L N 0.273 121.516 121.223 0.034 0.000 2.046 20 L HA -0.145 4.373 4.340 0.296 0.000 0.208 20 L C 2.769 179.681 176.870 0.070 0.000 1.077 20 L CA 1.345 56.211 54.840 0.044 0.000 0.747 20 L CB -0.646 41.416 42.059 0.005 0.000 0.896 20 L HN 0.325 nan 8.230 nan 0.000 0.432 21 A N 0.172 123.023 122.820 0.052 0.000 1.883 21 A HA -0.199 4.298 4.320 0.296 0.000 0.217 21 A C 2.543 180.180 177.584 0.087 0.000 1.186 21 A CA 1.874 53.947 52.037 0.060 0.000 0.624 21 A CB -0.740 18.288 19.000 0.045 0.000 0.822 21 A HN 0.411 nan 8.150 nan 0.000 0.444 22 A N -0.162 122.713 122.820 0.092 0.000 1.933 22 A HA -0.174 4.323 4.320 0.296 0.000 0.218 22 A C 1.872 179.521 177.584 0.108 0.000 1.175 22 A CA 1.604 53.705 52.037 0.106 0.000 0.628 22 A CB -0.546 18.518 19.000 0.107 0.000 0.814 22 A HN 0.654 nan 8.150 nan 0.000 0.444 23 E N -0.266 120.004 120.200 0.118 0.000 2.268 23 E HA -0.076 4.451 4.350 0.296 0.000 0.195 23 E C 1.829 178.519 176.600 0.150 0.000 0.995 23 E CA 0.924 57.411 56.400 0.144 0.000 0.836 23 E CB -0.203 29.608 29.700 0.185 0.000 0.763 23 E HN 0.448 nan 8.360 nan 0.000 0.491 24 V N 1.382 121.395 119.914 0.164 0.000 2.358 24 V HA -0.235 4.062 4.120 0.296 0.000 0.246 24 V C 2.239 178.363 176.094 0.050 0.000 1.047 24 V CA 1.366 63.737 62.300 0.118 0.000 1.035 24 V CB -0.361 31.543 31.823 0.135 0.000 0.658 24 V HN 0.276 nan 8.190 nan 0.000 0.452 25 L N -0.379 120.908 121.223 0.108 0.000 2.093 25 L HA -0.160 4.357 4.340 0.296 0.000 0.208 25 L C 2.582 179.565 176.870 0.189 0.000 1.085 25 L CA 1.562 56.514 54.840 0.186 0.000 0.755 25 L CB -0.584 41.579 42.059 0.173 0.000 0.904 25 L HN 0.392 nan 8.230 nan 0.000 0.435 26 E N -0.362 119.904 120.200 0.111 0.000 2.106 26 E HA -0.243 4.285 4.350 0.296 0.000 0.192 26 E C 2.201 178.829 176.600 0.047 0.000 0.984 26 E CA 1.038 57.492 56.400 0.090 0.000 0.806 26 E CB -0.118 29.623 29.700 0.068 0.000 0.750 26 E HN 0.360 nan 8.360 nan 0.000 0.458 27 M N 0.954 120.526 119.600 -0.048 0.000 2.132 27 M HA -0.124 4.534 4.480 0.296 0.000 0.263 27 M C 2.176 178.457 176.300 -0.032 0.000 1.065 27 M CA 1.315 56.512 55.300 -0.171 0.000 1.122 27 M CB -0.248 31.964 32.600 -0.647 0.000 1.365 27 M HN 0.127 nan 8.290 nan 0.000 0.411 28 I N 1.139 121.694 120.570 -0.025 0.000 2.676 28 I HA -0.171 4.176 4.170 0.296 0.000 0.259 28 I C 2.167 178.326 176.117 0.070 0.000 1.194 28 I CA 1.059 62.371 61.300 0.020 0.000 1.473 28 I CB -0.550 37.377 38.000 -0.121 0.000 1.096 28 I HN 0.453 nan 8.210 nan 0.000 0.443 29 E N 1.002 121.276 120.200 0.124 0.000 2.086 29 E HA -0.276 4.251 4.350 0.296 0.000 0.205 29 E C -0.577 176.062 176.600 0.064 0.000 1.027 29 E CA 2.193 58.710 56.400 0.195 0.000 0.830 29 E CB -0.949 28.923 29.700 0.288 0.000 0.751 29 E HN 0.342 nan 8.360 nan 0.000 0.456 30 P HA -0.146 nan 4.420 nan 0.000 0.219 30 P C 0.376 177.554 177.300 -0.204 0.000 1.146 30 P CA 1.283 64.300 63.100 -0.139 0.000 0.808 30 P CB -0.141 31.397 31.700 -0.271 0.000 0.779 31 Y N -1.586 118.657 120.300 -0.096 0.000 2.516 31 Y HA 0.012 4.739 4.550 0.296 0.000 0.291 31 Y C 1.089 176.907 175.900 -0.136 0.000 1.131 31 Y CA 0.083 58.118 58.100 -0.109 0.000 1.281 31 Y CB -0.662 37.724 38.460 -0.122 0.000 1.013 31 Y HN -0.307 nan 8.280 nan 0.000 0.554 32 V N 3.853 123.735 119.914 -0.052 0.000 2.149 32 V HA 0.066 4.364 4.120 0.296 0.000 0.245 32 V C 0.014 176.077 176.094 -0.052 0.000 1.349 32 V CA -0.178 62.040 62.300 -0.137 0.000 1.289 32 V CB -1.549 30.052 31.823 -0.370 0.000 1.401 32 V HN 0.239 nan 8.190 nan 0.000 0.501 33 K N 3.341 123.724 120.400 -0.030 0.000 2.433 33 K HA 0.766 5.263 4.320 0.296 0.000 0.252 33 K C -3.267 173.327 176.600 -0.011 0.000 1.015 33 K CA -2.531 53.747 56.287 -0.015 0.000 0.860 33 K CB 1.665 34.154 32.500 -0.020 0.000 1.359 33 K HN 0.001 nan 8.250 nan 0.000 0.452 34 P HA 0.015 nan 4.420 nan 0.000 0.265 34 P C 0.467 177.765 177.300 -0.004 0.000 1.193 34 P CA 1.359 64.457 63.100 -0.003 0.000 0.765 34 P CB 0.594 32.294 31.700 -0.000 0.000 0.823 35 G N 1.246 110.044 108.800 -0.004 0.000 2.234 35 G HA2 -0.222 3.915 3.960 0.296 0.000 0.235 35 G HA3 -0.222 3.915 3.960 0.296 0.000 0.235 35 G C 0.136 175.034 174.900 -0.003 0.000 0.997 35 G CA -0.010 45.088 45.100 -0.003 0.000 0.623 35 G HN 0.673 nan 8.290 nan 0.000 0.514 36 V N 2.430 122.341 119.914 -0.004 0.000 2.732 36 V HA 0.681 4.979 4.120 0.296 0.000 0.297 36 V C 0.976 177.061 176.094 -0.015 0.000 1.060 36 V CA 0.575 62.873 62.300 -0.004 0.000 1.038 36 V CB 1.605 33.430 31.823 0.003 0.000 1.003 36 V HN 1.304 nan 8.190 nan 0.000 0.481 37 S N 3.028 118.718 115.700 -0.017 0.000 2.616 37 S HA 0.233 4.881 4.470 0.296 0.000 0.277 37 S C 1.184 175.763 174.600 -0.034 0.000 1.234 37 S CA 0.135 58.322 58.200 -0.022 0.000 1.028 37 S CB 1.385 64.573 63.200 -0.019 0.000 0.988 37 S HN 1.089 nan 8.310 nan 0.000 0.522 38 T N -0.466 114.069 114.554 -0.032 0.000 2.915 38 T HA 0.052 4.579 4.350 0.296 0.000 0.269 38 T C 1.914 176.588 174.700 -0.043 0.000 1.071 38 T CA 0.996 63.072 62.100 -0.040 0.000 1.132 38 T CB -1.145 67.709 68.868 -0.024 0.000 0.878 38 T HN 0.821 nan 8.240 nan 0.000 0.479 39 G N 1.286 110.064 108.800 -0.037 0.000 2.418 39 G HA2 -0.198 3.939 3.960 0.296 0.000 0.217 39 G HA3 -0.198 3.939 3.960 0.296 0.000 0.217 39 G C 1.427 176.296 174.900 -0.052 0.000 1.158 39 G CA 0.855 45.930 45.100 -0.041 0.000 0.771 39 G HN 0.655 nan 8.290 nan 0.000 0.545 40 E N 0.007 120.175 120.200 -0.053 0.000 2.106 40 E HA -0.022 4.506 4.350 0.296 0.000 0.192 40 E C 2.490 179.025 176.600 -0.108 0.000 0.984 40 E CA 0.365 56.724 56.400 -0.068 0.000 0.806 40 E CB -0.207 29.463 29.700 -0.051 0.000 0.750 40 E HN 0.443 nan 8.360 nan 0.000 0.458 41 L N 0.734 121.892 121.223 -0.108 0.000 2.042 41 L HA -0.204 4.314 4.340 0.296 0.000 0.210 41 L C 2.378 179.167 176.870 -0.134 0.000 1.076 41 L CA 1.785 56.535 54.840 -0.149 0.000 0.749 41 L CB -0.491 41.487 42.059 -0.134 0.000 0.893 41 L HN 0.282 nan 8.230 nan 0.000 0.432 42 D N -0.083 120.264 120.400 -0.087 0.000 2.117 42 D HA -0.185 4.632 4.640 0.296 0.000 0.197 42 D C 2.300 178.561 176.300 -0.065 0.000 0.987 42 D CA 1.183 55.147 54.000 -0.060 0.000 0.829 42 D CB 0.165 40.943 40.800 -0.037 0.000 0.961 42 D HN 0.120 nan 8.370 nan 0.000 0.460 43 R N -0.139 120.315 120.500 -0.076 0.000 2.092 43 R HA -0.006 4.512 4.340 0.296 0.000 0.231 43 R C 2.514 178.759 176.300 -0.092 0.000 1.119 43 R CA 1.097 57.154 56.100 -0.071 0.000 0.970 43 R CB -0.291 29.970 30.300 -0.066 0.000 0.864 43 R HN 0.344 nan 8.270 nan 0.000 0.440 44 I N 0.133 120.610 120.570 -0.155 0.000 2.226 44 I HA -0.342 4.006 4.170 0.296 0.000 0.245 44 I C 2.322 178.349 176.117 -0.150 0.000 1.100 44 I CA 1.024 62.186 61.300 -0.230 0.000 1.374 44 I CB -0.333 37.377 38.000 -0.484 0.000 1.057 44 I HN 0.264 nan 8.210 nan 0.000 0.413 45 C N 0.273 119.501 119.300 -0.121 0.000 2.429 45 C HA -0.154 4.483 4.460 0.296 0.000 0.277 45 C C 2.715 177.720 174.990 0.026 0.000 1.262 45 C CA 1.022 60.018 59.018 -0.037 0.000 1.733 45 C CB -1.453 26.265 27.740 -0.036 0.000 2.010 45 C HN 0.565 nan 8.230 nan 0.000 0.483 46 N N 0.775 119.471 118.700 -0.007 0.000 2.142 46 N HA -0.148 4.769 4.740 0.296 0.000 0.186 46 N C 1.163 176.671 175.510 -0.003 0.000 1.023 46 N CA 1.347 54.395 53.050 -0.003 0.000 0.852 46 N CB -0.277 38.201 38.487 -0.015 0.000 0.998 46 N HN 0.491 nan 8.380 nan 0.000 0.424 47 D N -0.202 120.194 120.400 -0.006 0.000 2.144 47 D HA -0.172 4.645 4.640 0.296 0.000 0.199 47 D C 1.612 177.921 176.300 0.014 0.000 0.984 47 D CA 0.781 54.777 54.000 -0.007 0.000 0.834 47 D CB -0.353 40.440 40.800 -0.012 0.000 0.955 47 D HN 0.374 nan 8.370 nan 0.000 0.465 48 Y N 1.455 121.700 120.300 -0.090 0.000 2.163 48 Y HA -0.124 4.602 4.550 0.294 0.000 0.288 48 Y C 2.283 178.126 175.900 -0.095 0.000 1.136 48 Y CA 1.067 59.115 58.100 -0.088 0.000 1.147 48 Y CB -0.388 38.026 38.460 -0.076 0.000 0.987 48 Y HN -0.121 nan 8.280 nan 0.000 0.509 49 I N -1.255 119.297 120.570 -0.031 0.000 2.179 49 I HA -0.320 4.027 4.170 0.296 0.000 0.242 49 I C 2.168 178.189 176.117 -0.160 0.000 1.088 49 I CA 1.415 62.650 61.300 -0.109 0.000 1.357 49 I CB -0.557 37.428 38.000 -0.024 0.000 1.051 49 I HN 0.068 nan 8.210 nan 0.000 0.409 50 V N 1.020 120.866 119.914 -0.113 0.000 2.283 50 V HA -0.191 4.106 4.120 0.296 0.000 0.243 50 V C 1.998 177.994 176.094 -0.163 0.000 1.039 50 V CA 1.869 64.109 62.300 -0.100 0.000 1.016 50 V CB -0.716 31.077 31.823 -0.051 0.000 0.650 50 V HN 0.435 nan 8.190 nan 0.000 0.449 51 N N -0.451 118.139 118.700 -0.184 0.000 2.376 51 N HA -0.058 4.859 4.740 0.296 0.000 0.177 51 N C 1.734 176.970 175.510 -0.456 0.000 1.024 51 N CA 0.809 53.725 53.050 -0.224 0.000 0.893 51 N CB 0.072 38.495 38.487 -0.106 0.000 0.980 51 N HN 0.477 nan 8.380 nan 0.000 0.439 52 E N 0.981 120.872 120.200 -0.515 0.000 2.132 52 E HA 0.082 4.609 4.350 0.296 0.000 0.193 52 E C 1.653 177.824 176.600 -0.714 0.000 0.951 52 E CA 0.497 56.530 56.400 -0.612 0.000 0.843 52 E CB -0.102 29.192 29.700 -0.675 0.000 0.807 52 E HN 0.397 nan 8.360 nan 0.000 0.467 53 Q N 0.066 119.476 119.800 -0.651 0.000 2.432 53 Q HA 0.004 4.521 4.340 0.296 0.000 0.205 53 Q C -0.387 175.487 176.000 -0.209 0.000 0.945 53 Q CA 0.189 55.757 55.803 -0.392 0.000 0.924 53 Q CB 0.149 28.699 28.738 -0.314 0.000 1.016 53 Q HN 0.331 nan 8.270 nan 0.000 0.503 54 H N -1.477 117.510 119.070 -0.137 0.000 2.791 54 H HA -0.163 4.570 4.556 0.295 0.000 0.302 54 H C -0.199 175.082 175.328 -0.078 0.000 1.198 54 H CA 0.824 56.818 56.048 -0.090 0.000 1.145 54 H CB -1.712 28.007 29.762 -0.073 0.000 1.385 54 H HN 0.426 nan 8.280 nan 0.000 0.409 55 A N -0.148 122.652 122.820 -0.034 0.000 2.578 55 A HA 0.909 5.406 4.320 0.296 0.000 0.255 55 A C 0.338 177.892 177.584 -0.050 0.000 1.251 55 A CA 0.005 52.017 52.037 -0.041 0.000 0.882 55 A CB 1.912 20.875 19.000 -0.062 0.000 1.416 55 A HN 0.582 nan 8.150 nan 0.000 0.462 56 V N -2.617 117.258 119.914 -0.064 0.000 3.049 56 V HA 0.772 5.069 4.120 0.296 0.000 0.309 56 V C -0.121 175.930 176.094 -0.071 0.000 1.148 56 V CA -0.185 62.081 62.300 -0.057 0.000 0.990 56 V CB 1.221 33.015 31.823 -0.048 0.000 1.039 56 V HN 1.325 nan 8.190 nan 0.000 0.430 57 S N 2.249 117.923 115.700 -0.043 0.000 2.505 57 S HA 0.584 5.232 4.470 0.296 0.000 0.276 57 S C 1.221 175.794 174.600 -0.045 0.000 1.274 57 S CA 0.151 58.327 58.200 -0.040 0.000 1.053 57 S CB 1.029 64.231 63.200 0.004 0.000 0.919 57 S HN 1.862 nan 8.310 nan 0.000 0.490 58 A N 3.942 126.694 122.820 -0.114 0.000 2.169 58 A HA 0.100 4.598 4.320 0.296 0.000 0.212 58 A C 1.926 179.546 177.584 0.061 0.000 1.153 58 A CA 0.503 52.475 52.037 -0.109 0.000 0.756 58 A CB -0.810 17.982 19.000 -0.346 0.000 0.813 58 A HN 0.937 nan 8.150 nan 0.000 0.471 59 C N -1.275 118.081 119.300 0.093 0.000 2.485 59 C HA 0.179 4.817 4.460 0.296 0.000 0.278 59 C C 1.096 176.258 174.990 0.288 0.000 1.356 59 C CA -0.472 58.675 59.018 0.215 0.000 1.747 59 C CB -1.411 26.375 27.740 0.076 0.000 2.001 59 C HN 0.559 nan 8.230 nan 0.000 0.501 60 L N 2.120 123.466 121.223 0.205 0.000 2.638 60 L HA 0.423 4.941 4.340 0.296 0.000 0.273 60 L C 1.134 178.096 176.870 0.153 0.000 1.147 60 L CA 1.526 56.460 54.840 0.157 0.000 0.941 60 L CB -0.627 41.478 42.059 0.077 0.000 1.251 60 L HN 0.563 nan 8.230 nan 0.000 0.479 61 G N 3.321 112.217 108.800 0.160 0.000 2.232 61 G HA2 -0.332 3.805 3.960 0.296 0.000 0.226 61 G HA3 -0.332 3.805 3.960 0.296 0.000 0.226 61 G C 0.114 175.136 174.900 0.202 0.000 0.996 61 G CA 0.074 45.263 45.100 0.149 0.000 0.626 61 G HN 0.634 nan 8.290 nan 0.000 0.509 62 Y N 3.484 123.860 120.300 0.127 0.000 2.713 62 Y HA 0.345 5.041 4.550 0.244 0.000 0.341 62 Y C 1.517 177.523 175.900 0.176 0.000 1.167 62 Y CA 0.789 58.937 58.100 0.080 0.000 1.503 62 Y CB -0.344 38.198 38.460 0.138 0.000 1.199 62 Y HN 0.462 nan 8.280 nan 0.000 0.525 63 H N 3.302 122.252 119.070 -0.201 0.000 2.921 63 H HA -0.221 4.495 4.556 0.267 0.000 0.281 63 H C 1.422 176.906 175.328 0.260 0.000 1.165 63 H CA 1.265 57.271 56.048 -0.069 0.000 1.151 63 H CB -1.367 28.314 29.762 -0.134 0.000 1.311 63 H HN 1.114 nan 8.280 nan 0.000 0.361 64 G N -0.936 108.056 108.800 0.320 0.000 2.157 64 G HA2 -0.342 3.796 3.960 0.296 0.000 0.239 64 G HA3 -0.342 3.796 3.960 0.296 0.000 0.239 64 G C 0.013 175.103 174.900 0.316 0.000 0.982 64 G CA 0.125 45.432 45.100 0.345 0.000 0.650 64 G HN 0.571 nan 8.290 nan 0.000 0.527 65 Y N 2.687 122.963 120.300 -0.039 0.000 2.721 65 Y HA 0.320 5.053 4.550 0.306 0.000 0.329 65 Y C -0.195 175.522 175.900 -0.306 0.000 1.211 65 Y CA -0.547 57.174 58.100 -0.630 0.000 1.512 65 Y CB 1.042 39.132 38.460 -0.617 0.000 1.249 65 Y HN 0.093 nan 8.280 nan 0.000 0.549 66 P HA -0.065 nan 4.420 nan 0.000 0.231 66 P C -0.277 176.758 177.300 -0.441 0.000 1.168 66 P CA 1.169 63.965 63.100 -0.508 0.000 0.779 66 P CB 0.647 32.095 31.700 -0.421 0.000 0.844 67 K N -0.978 119.028 120.400 -0.657 0.000 2.316 67 K HA 0.394 4.892 4.320 0.296 0.000 0.234 67 K C 1.326 177.973 176.600 0.079 0.000 1.054 67 K CA -0.704 55.450 56.287 -0.221 0.000 0.879 67 K CB 0.754 33.135 32.500 -0.199 0.000 1.252 67 K HN -0.275 nan 8.250 nan 0.000 0.471 68 S N -0.242 115.504 115.700 0.077 0.000 2.406 68 S HA 0.007 4.654 4.470 0.296 0.000 0.224 68 S C 0.897 175.566 174.600 0.115 0.000 1.030 68 S CA 0.238 58.492 58.200 0.089 0.000 0.958 68 S CB 0.115 63.334 63.200 0.031 0.000 0.811 68 S HN 0.482 nan 8.310 nan 0.000 0.489 69 V N -2.035 117.956 119.914 0.129 0.000 3.141 69 V HA 0.681 4.978 4.120 0.296 0.000 0.312 69 V C -0.951 175.231 176.094 0.146 0.000 1.157 69 V CA -1.415 60.942 62.300 0.095 0.000 1.041 69 V CB 1.301 33.151 31.823 0.045 0.000 1.071 69 V HN 0.102 nan 8.190 nan 0.000 0.441 70 C N 2.144 121.488 119.300 0.073 0.000 2.329 70 C HA 0.755 5.392 4.460 0.296 0.000 0.329 70 C C -0.015 175.020 174.990 0.075 0.000 1.275 70 C CA -0.345 58.735 59.018 0.103 0.000 1.726 70 C CB -0.148 27.611 27.740 0.031 0.000 2.291 70 C HN 0.749 nan 8.230 nan 0.000 0.514 71 I N 3.081 123.698 120.570 0.079 0.000 2.439 71 I HA 0.262 4.609 4.170 0.296 0.000 0.283 71 I C -0.305 175.836 176.117 0.040 0.000 1.023 71 I CA 0.284 61.606 61.300 0.037 0.000 1.100 71 I CB 1.283 39.287 38.000 0.007 0.000 1.238 71 I HN 0.586 nan 8.210 nan 0.000 0.445 72 S N 7.138 122.853 115.700 0.025 0.000 2.456 72 S HA 0.625 5.272 4.470 0.296 0.000 0.316 72 S C -0.257 174.345 174.600 0.003 0.000 1.089 72 S CA -0.508 57.701 58.200 0.015 0.000 1.101 72 S CB 1.366 64.563 63.200 -0.005 0.000 0.995 72 S HN 0.360 nan 8.310 nan 0.000 0.468 73 I N 3.528 124.101 120.570 0.006 0.000 2.377 73 I HA 0.310 4.658 4.170 0.296 0.000 0.293 73 I C 0.726 176.841 176.117 -0.004 0.000 0.987 73 I CA -0.634 60.667 61.300 0.001 0.000 1.185 73 I CB 0.949 38.952 38.000 0.004 0.000 1.341 73 I HN 0.592 nan 8.210 nan 0.000 0.455 74 N N 4.260 122.954 118.700 -0.010 0.000 1.691 74 N HA -0.317 4.600 4.740 0.296 0.000 0.146 74 N C 1.346 176.843 175.510 -0.022 0.000 0.436 74 N CA 2.279 55.319 53.050 -0.016 0.000 1.237 74 N CB -0.741 37.741 38.487 -0.008 0.000 1.356 74 N HN 0.832 nan 8.380 nan 0.000 0.422 75 E N 2.612 122.805 120.200 -0.013 0.000 2.478 75 E HA 0.032 4.559 4.350 0.296 0.000 0.198 75 E C 0.362 176.957 176.600 -0.008 0.000 1.046 75 E CA 0.350 56.743 56.400 -0.012 0.000 0.870 75 E CB -0.349 29.349 29.700 -0.003 0.000 0.818 75 E HN 0.380 nan 8.360 nan 0.000 0.527 76 V N 2.491 122.402 119.914 -0.005 0.000 2.470 76 V HA -0.038 4.260 4.120 0.296 0.000 0.276 76 V C 1.627 177.706 176.094 -0.026 0.000 1.040 76 V CA -0.128 62.172 62.300 -0.000 0.000 1.008 76 V CB 1.327 33.160 31.823 0.015 0.000 0.990 76 V HN 0.016 nan 8.190 nan 0.000 0.477 77 V N 4.247 124.138 119.914 -0.038 0.000 2.407 77 V HA -0.041 4.256 4.120 0.296 0.000 0.245 77 V C 0.830 176.836 176.094 -0.146 0.000 1.041 77 V CA 1.526 63.780 62.300 -0.077 0.000 1.040 77 V CB -0.087 31.701 31.823 -0.059 0.000 0.671 77 V HN 1.090 nan 8.190 nan 0.000 0.455 78 C N -3.242 115.948 119.300 -0.184 0.000 3.216 78 C HA 0.511 5.148 4.460 0.296 0.000 0.346 78 C C 0.324 175.246 174.990 -0.114 0.000 1.384 78 C CA -0.592 58.264 59.018 -0.269 0.000 1.208 78 C CB 0.651 27.995 27.740 -0.661 0.000 1.483 78 C HN 0.683 nan 8.230 nan 0.000 0.453 79 H N -0.655 118.400 119.070 -0.024 0.000 2.861 79 H HA -0.136 4.591 4.556 0.286 0.000 0.289 79 H C 0.985 176.428 175.328 0.193 0.000 1.176 79 H CA 0.531 56.638 56.048 0.098 0.000 1.146 79 H CB -1.307 28.605 29.762 0.249 0.000 1.330 79 H HN 1.260 nan 8.280 nan 0.000 0.379 80 G N 1.025 109.953 108.800 0.214 0.000 2.313 80 G HA2 0.318 4.455 3.960 0.296 0.000 0.250 80 G HA3 0.318 4.455 3.960 0.296 0.000 0.250 80 G C 0.332 175.337 174.900 0.176 0.000 1.281 80 G CA -0.325 44.873 45.100 0.162 0.000 0.917 80 G HN 0.355 nan 8.290 nan 0.000 0.501 81 I N 4.467 125.115 120.570 0.131 0.000 2.337 81 I HA 0.129 4.476 4.170 0.296 0.000 0.291 81 I C -1.826 174.295 176.117 0.007 0.000 1.046 81 I CA -1.730 59.592 61.300 0.037 0.000 1.324 81 I CB 1.576 39.558 38.000 -0.029 0.000 1.409 81 I HN 0.262 nan 8.210 nan 0.000 0.494 82 P HA 0.012 nan 4.420 nan 0.000 0.262 82 P C -1.103 176.178 177.300 -0.033 0.000 1.182 82 P CA 0.307 63.396 63.100 -0.018 0.000 0.761 82 P CB 0.434 32.120 31.700 -0.024 0.000 0.795 83 D N 1.129 121.516 120.400 -0.022 0.000 2.857 83 D HA 0.184 5.001 4.640 0.296 0.000 0.227 83 D C -0.100 176.188 176.300 -0.020 0.000 1.192 83 D CA -0.440 53.547 54.000 -0.021 0.000 0.857 83 D CB 1.006 41.800 40.800 -0.010 0.000 1.645 83 D HN 0.078 nan 8.370 nan 0.000 0.482 84 D N 1.707 122.094 120.400 -0.021 0.000 2.350 84 D HA 0.069 4.886 4.640 0.296 0.000 0.216 84 D C 1.353 177.645 176.300 -0.013 0.000 0.968 84 D CA 0.822 54.811 54.000 -0.019 0.000 0.894 84 D CB 0.207 40.996 40.800 -0.018 0.000 0.909 84 D HN 0.364 nan 8.370 nan 0.000 0.520 85 A N -0.281 122.534 122.820 -0.009 0.000 2.308 85 A HA 0.122 4.619 4.320 0.296 0.000 0.217 85 A C 1.024 178.606 177.584 -0.004 0.000 1.216 85 A CA -0.058 51.976 52.037 -0.005 0.000 0.864 85 A CB 0.131 19.130 19.000 -0.003 0.000 0.902 85 A HN -0.087 nan 8.150 nan 0.000 0.499 86 K N 1.175 121.572 120.400 -0.005 0.000 2.292 86 K HA 0.570 5.068 4.320 0.296 0.000 0.270 86 K C -1.050 175.546 176.600 -0.007 0.000 1.062 86 K CA -0.195 56.090 56.287 -0.003 0.000 0.916 86 K CB -0.107 32.393 32.500 -0.000 0.000 1.166 86 K HN 0.305 nan 8.250 nan 0.000 0.458 87 L N 5.207 126.426 121.223 -0.006 0.000 2.325 87 L HA 0.458 4.976 4.340 0.296 0.000 0.279 87 L C 0.073 176.939 176.870 -0.007 0.000 1.054 87 L CA -1.097 53.739 54.840 -0.007 0.000 0.804 87 L CB 1.012 43.068 42.059 -0.005 0.000 1.200 87 L HN 0.368 nan 8.230 nan 0.000 0.436 88 L N 3.341 124.557 121.223 -0.011 0.000 2.417 88 L HA 0.353 4.870 4.340 0.296 0.000 0.268 88 L C 0.142 177.009 176.870 -0.004 0.000 1.158 88 L CA -0.187 54.648 54.840 -0.010 0.000 0.819 88 L CB 0.694 42.742 42.059 -0.018 0.000 1.112 88 L HN 0.679 nan 8.230 nan 0.000 0.458 89 K N 0.003 120.403 120.400 -0.000 0.000 2.444 89 K HA 0.381 4.879 4.320 0.296 0.000 0.252 89 K C -1.201 175.402 176.600 0.006 0.000 0.993 89 K CA -1.048 55.240 56.287 0.002 0.000 0.847 89 K CB 1.703 34.205 32.500 0.003 0.000 1.340 89 K HN 0.340 nan 8.250 nan 0.000 0.446 90 D N 0.015 120.419 120.400 0.006 0.000 2.531 90 D HA 0.158 4.975 4.640 0.296 0.000 0.239 90 D C 1.061 177.367 176.300 0.011 0.000 1.144 90 D CA 2.605 56.611 54.000 0.009 0.000 0.869 90 D CB 0.117 40.922 40.800 0.008 0.000 1.160 90 D HN 0.799 nan 8.370 nan 0.000 0.484 91 G N 3.152 111.961 108.800 0.015 0.000 2.234 91 G HA2 -0.251 3.886 3.960 0.296 0.000 0.235 91 G HA3 -0.251 3.886 3.960 0.296 0.000 0.235 91 G C 0.116 175.025 174.900 0.015 0.000 0.997 91 G CA 0.053 45.162 45.100 0.015 0.000 0.623 91 G HN 0.633 nan 8.290 nan 0.000 0.514 92 D N 1.115 121.524 120.400 0.015 0.000 2.423 92 D HA 0.464 5.281 4.640 0.296 0.000 0.238 92 D C 1.163 177.476 176.300 0.022 0.000 1.142 92 D CA 0.630 54.639 54.000 0.014 0.000 0.884 92 D CB 0.819 41.626 40.800 0.011 0.000 1.199 92 D HN 0.823 nan 8.370 nan 0.000 0.438 93 I N -1.649 118.930 120.570 0.015 0.000 2.404 93 I HA 0.609 4.956 4.170 0.296 0.000 0.293 93 I C -0.921 175.207 176.117 0.019 0.000 0.992 93 I CA -0.885 60.426 61.300 0.019 0.000 1.149 93 I CB 1.784 39.780 38.000 -0.006 0.000 1.315 93 I HN -0.109 nan 8.210 nan 0.000 0.446 94 V N 5.261 125.207 119.914 0.053 0.000 2.686 94 V HA 0.415 4.712 4.120 0.296 0.000 0.306 94 V C -0.470 175.683 176.094 0.100 0.000 1.065 94 V CA -0.588 61.747 62.300 0.057 0.000 0.894 94 V CB 1.737 33.587 31.823 0.046 0.000 1.004 94 V HN 0.889 nan 8.190 nan 0.000 0.424 95 N N 4.324 123.043 118.700 0.031 0.000 2.430 95 N HA 0.566 5.484 4.740 0.296 0.000 0.292 95 N C -1.358 174.190 175.510 0.063 0.000 1.051 95 N CA -0.379 52.676 53.050 0.009 0.000 0.917 95 N CB 1.677 40.116 38.487 -0.081 0.000 1.164 95 N HN 0.678 nan 8.380 nan 0.000 0.484 96 I N 2.092 122.742 120.570 0.132 0.000 2.410 96 I HA 0.157 4.505 4.170 0.296 0.000 0.286 96 I C -0.660 175.504 176.117 0.079 0.000 1.009 96 I CA -0.800 60.562 61.300 0.105 0.000 1.111 96 I CB 1.701 39.774 38.000 0.122 0.000 1.262 96 I HN 0.374 nan 8.210 nan 0.000 0.443 97 D N 6.474 126.903 120.400 0.049 0.000 2.303 97 D HA 0.480 5.298 4.640 0.296 0.000 0.236 97 D C -0.995 175.337 176.300 0.053 0.000 1.068 97 D CA -0.190 53.839 54.000 0.047 0.000 0.830 97 D CB 1.982 42.812 40.800 0.051 0.000 1.109 97 D HN 0.084 nan 8.370 nan 0.000 0.496 98 V N 3.021 122.968 119.914 0.056 0.000 2.628 98 V HA 0.630 4.927 4.120 0.296 0.000 0.306 98 V C -0.016 176.090 176.094 0.021 0.000 1.045 98 V CA -0.562 61.762 62.300 0.041 0.000 0.905 98 V CB 2.232 34.084 31.823 0.048 0.000 0.997 98 V HN 0.653 nan 8.190 nan 0.000 0.436 99 T N 3.305 117.837 114.554 -0.037 0.000 3.031 99 T HA 0.545 5.072 4.350 0.296 0.000 0.305 99 T C -0.656 173.939 174.700 -0.176 0.000 0.985 99 T CA -0.472 61.535 62.100 -0.155 0.000 1.008 99 T CB 1.517 70.137 68.868 -0.413 0.000 1.005 99 T HN 0.750 nan 8.240 nan 0.000 0.444 100 V N 1.287 121.111 119.914 -0.150 0.000 2.815 100 V HA 0.813 5.111 4.120 0.296 0.000 0.314 100 V C -0.718 175.231 176.094 -0.242 0.000 1.064 100 V CA -1.150 61.059 62.300 -0.151 0.000 0.952 100 V CB 1.719 33.495 31.823 -0.078 0.000 1.020 100 V HN 0.853 nan 8.190 nan 0.000 0.439 101 I N 2.508 122.915 120.570 -0.271 0.000 2.406 101 I HA 0.695 5.043 4.170 0.296 0.000 0.290 101 I C -0.549 175.464 176.117 -0.172 0.000 0.999 101 I CA -0.602 60.477 61.300 -0.368 0.000 1.124 101 I CB 1.957 39.665 38.000 -0.487 0.000 1.289 101 I HN 0.678 nan 8.210 nan 0.000 0.441 102 K N 4.735 125.076 120.400 -0.098 0.000 2.565 102 K HA 0.297 4.794 4.320 0.296 0.000 0.249 102 K C -0.462 176.163 176.600 0.041 0.000 0.958 102 K CA -0.347 55.925 56.287 -0.025 0.000 0.806 102 K CB 0.982 33.475 32.500 -0.012 0.000 1.194 102 K HN 0.524 nan 8.250 nan 0.000 0.434 103 D N 3.587 124.010 120.400 0.038 0.000 2.772 103 D HA -0.188 4.629 4.640 0.296 0.000 0.233 103 D C 0.691 177.090 176.300 0.164 0.000 1.143 103 D CA 2.577 56.630 54.000 0.088 0.000 0.700 103 D CB -1.056 39.802 40.800 0.096 0.000 1.076 103 D HN 1.034 nan 8.370 nan 0.000 0.430 104 G N -2.111 106.712 108.800 0.038 0.000 2.199 104 G HA2 -0.289 3.848 3.960 0.296 0.000 0.254 104 G HA3 -0.289 3.848 3.960 0.296 0.000 0.254 104 G C 0.261 174.999 174.900 -0.269 0.000 0.982 104 G CA 0.249 45.294 45.100 -0.093 0.000 0.632 104 G HN 0.449 nan 8.290 nan 0.000 0.529 105 F N 0.502 120.414 119.950 -0.062 0.000 2.492 105 F HA 0.741 5.446 4.527 0.297 0.000 0.327 105 F C 0.622 176.353 175.800 -0.115 0.000 1.079 105 F CA -1.056 56.938 58.000 -0.010 0.000 0.967 105 F CB 1.401 40.412 39.000 0.017 0.000 1.169 105 F HN 0.035 nan 8.300 nan 0.000 0.472 106 H N -0.090 119.036 119.070 0.094 0.000 2.467 106 H HA 0.593 5.357 4.556 0.347 0.000 0.331 106 H C 0.187 175.516 175.328 0.002 0.000 1.120 106 H CA -0.709 55.320 56.048 -0.033 0.000 1.270 106 H CB 1.303 30.985 29.762 -0.134 0.000 1.466 106 H HN 0.741 nan 8.280 nan 0.000 0.504 107 G N 1.586 110.415 108.800 0.049 0.000 2.557 107 G HA2 0.376 4.513 3.960 0.296 0.000 0.310 107 G HA3 0.376 4.513 3.960 0.296 0.000 0.310 107 G C -1.241 173.669 174.900 0.018 0.000 1.328 107 G CA -0.455 44.670 45.100 0.041 0.000 0.945 107 G HN 0.574 nan 8.290 nan 0.000 0.494 108 D N 0.665 121.097 120.400 0.053 0.000 2.593 108 D HA 0.697 5.514 4.640 0.296 0.000 0.251 108 D C -0.567 175.786 176.300 0.089 0.000 1.140 108 D CA -0.161 53.883 54.000 0.073 0.000 0.855 108 D CB 2.204 43.093 40.800 0.149 0.000 1.267 108 D HN 0.367 nan 8.370 nan 0.000 0.532 109 T N 0.895 115.496 114.554 0.078 0.000 2.886 109 T HA 0.636 5.163 4.350 0.296 0.000 0.330 109 T C -1.712 173.002 174.700 0.023 0.000 1.488 109 T CA -0.402 61.730 62.100 0.053 0.000 1.054 109 T CB 0.869 69.787 68.868 0.082 0.000 1.348 109 T HN 0.416 nan 8.240 nan 0.000 0.489 110 S N 2.189 117.866 115.700 -0.039 0.000 2.596 110 S HA 0.908 5.555 4.470 0.296 0.000 0.270 110 S C -1.498 172.987 174.600 -0.192 0.000 1.155 110 S CA -0.827 57.333 58.200 -0.067 0.000 0.827 110 S CB 2.076 65.243 63.200 -0.054 0.000 1.130 110 S HN 1.151 nan 8.310 nan 0.000 0.467 111 K N 0.193 120.419 120.400 -0.289 0.000 2.548 111 K HA 0.631 5.128 4.320 0.296 0.000 0.282 111 K C -1.313 174.844 176.600 -0.739 0.000 1.006 111 K CA -1.114 54.785 56.287 -0.647 0.000 0.892 111 K CB 1.200 33.422 32.500 -0.463 0.000 1.499 111 K HN 0.479 nan 8.250 nan 0.000 0.433 112 M N 1.568 120.520 119.600 -1.081 0.000 2.318 112 M HA 0.451 5.109 4.480 0.296 0.000 0.347 112 M C -1.177 174.852 176.300 -0.452 0.000 1.175 112 M CA -0.436 54.527 55.300 -0.562 0.000 1.075 112 M CB 0.310 32.633 32.600 -0.462 0.000 1.614 112 M HN 0.595 nan 8.290 nan 0.000 0.456 113 F N 2.349 122.235 119.950 -0.106 0.000 2.540 113 F HA 0.580 5.283 4.527 0.293 0.000 0.317 113 F C -0.003 175.780 175.800 -0.028 0.000 1.104 113 F CA -0.592 57.382 58.000 -0.042 0.000 0.913 113 F CB 1.335 40.315 39.000 -0.035 0.000 1.170 113 F HN 0.358 nan 8.300 nan 0.000 0.450 114 I N 3.727 124.390 120.570 0.155 0.000 2.336 114 I HA 0.368 4.716 4.170 0.296 0.000 0.292 114 I C -0.714 175.458 176.117 0.093 0.000 0.991 114 I CA -0.984 60.372 61.300 0.094 0.000 1.227 114 I CB 1.538 39.574 38.000 0.060 0.000 1.366 114 I HN 0.202 nan 8.210 nan 0.000 0.466 115 V N 6.363 126.316 119.914 0.065 0.000 2.432 115 V HA 0.541 4.838 4.120 0.296 0.000 0.275 115 V C 1.005 177.118 176.094 0.031 0.000 1.043 115 V CA 0.259 62.586 62.300 0.044 0.000 0.925 115 V CB 0.395 32.233 31.823 0.026 0.000 0.985 115 V HN 1.120 nan 8.190 nan 0.000 0.466 116 G N 4.597 113.413 108.800 0.027 0.000 2.596 116 G HA2 -0.322 3.815 3.960 0.296 0.000 0.295 116 G HA3 -0.322 3.815 3.960 0.296 0.000 0.295 116 G C 0.218 175.131 174.900 0.022 0.000 1.240 116 G CA 0.533 45.644 45.100 0.019 0.000 0.985 116 G HN 0.910 nan 8.290 nan 0.000 0.555 117 K N 2.944 123.354 120.400 0.017 0.000 2.378 117 K HA 0.324 4.821 4.320 0.296 0.000 0.288 117 K C -1.752 174.860 176.600 0.020 0.000 1.057 117 K CA -0.885 55.413 56.287 0.017 0.000 0.971 117 K CB 0.633 33.141 32.500 0.014 0.000 0.975 117 K HN 0.364 nan 8.250 nan 0.000 0.475 118 P HA 0.025 nan 4.420 nan 0.000 0.275 118 P C -0.732 176.582 177.300 0.022 0.000 1.228 118 P CA -0.351 62.764 63.100 0.025 0.000 0.786 118 P CB 1.007 32.724 31.700 0.029 0.000 0.927 119 T N -0.513 114.054 114.554 0.022 0.000 2.882 119 T HA 0.258 4.785 4.350 0.296 0.000 0.287 119 T C 1.461 176.177 174.700 0.026 0.000 0.992 119 T CA -0.665 61.448 62.100 0.021 0.000 1.076 119 T CB 0.413 69.292 68.868 0.019 0.000 0.961 119 T HN 0.044 nan 8.240 nan 0.000 0.490 120 I N 1.742 122.328 120.570 0.028 0.000 2.208 120 I HA -0.103 4.244 4.170 0.296 0.000 0.245 120 I C 2.433 178.577 176.117 0.045 0.000 1.097 120 I CA 1.433 62.754 61.300 0.034 0.000 1.363 120 I CB -0.743 37.275 38.000 0.031 0.000 1.051 120 I HN 0.694 nan 8.210 nan 0.000 0.413 121 M N 0.381 120.009 119.600 0.047 0.000 2.175 121 M HA 0.007 4.665 4.480 0.296 0.000 0.264 121 M C 2.174 178.499 176.300 0.043 0.000 1.063 121 M CA 1.810 57.149 55.300 0.065 0.000 1.119 121 M CB -1.183 31.455 32.600 0.063 0.000 1.377 121 M HN 0.203 nan 8.290 nan 0.000 0.415 122 G N -0.792 108.021 108.800 0.022 0.000 2.421 122 G HA2 -0.258 3.879 3.960 0.296 0.000 0.216 122 G HA3 -0.258 3.879 3.960 0.296 0.000 0.216 122 G C 1.461 176.370 174.900 0.014 0.000 1.171 122 G CA 0.979 46.080 45.100 0.003 0.000 0.775 122 G HN 0.608 nan 8.290 nan 0.000 0.543 123 E N 0.089 120.307 120.200 0.031 0.000 2.110 123 E HA -0.146 4.381 4.350 0.296 0.000 0.193 123 E C 2.463 179.094 176.600 0.051 0.000 0.988 123 E CA 0.776 57.200 56.400 0.039 0.000 0.804 123 E CB -0.136 29.586 29.700 0.037 0.000 0.745 123 E HN 0.429 nan 8.360 nan 0.000 0.458 124 R N 0.152 120.694 120.500 0.071 0.000 2.066 124 R HA -0.157 4.361 4.340 0.296 0.000 0.232 124 R C 2.574 178.959 176.300 0.143 0.000 1.131 124 R CA 1.304 57.476 56.100 0.119 0.000 0.955 124 R CB -0.332 30.066 30.300 0.164 0.000 0.851 124 R HN 0.253 nan 8.270 nan 0.000 0.432 125 L N 0.698 121.948 121.223 0.044 0.000 2.012 125 L HA -0.219 4.298 4.340 0.296 0.000 0.210 125 L C 2.175 179.007 176.870 -0.063 0.000 1.073 125 L CA 1.780 56.503 54.840 -0.195 0.000 0.748 125 L CB -0.684 41.149 42.059 -0.375 0.000 0.891 125 L HN 0.300 nan 8.230 nan 0.000 0.431 126 C N -0.596 118.712 119.300 0.013 0.000 2.429 126 C HA -0.124 4.513 4.460 0.296 0.000 0.277 126 C C 2.878 177.917 174.990 0.080 0.000 1.262 126 C CA 1.033 60.127 59.018 0.127 0.000 1.733 126 C CB -1.057 26.766 27.740 0.137 0.000 2.010 126 C HN 0.591 nan 8.230 nan 0.000 0.483 127 R N 0.815 121.334 120.500 0.030 0.000 2.073 127 R HA -0.114 4.404 4.340 0.296 0.000 0.234 127 R C 2.029 178.322 176.300 -0.011 0.000 1.134 127 R CA 1.654 57.737 56.100 -0.028 0.000 0.952 127 R CB -0.245 30.069 30.300 0.024 0.000 0.850 127 R HN 0.343 nan 8.270 nan 0.000 0.433 128 I N 0.808 121.446 120.570 0.114 0.000 2.286 128 I HA -0.202 4.145 4.170 0.296 0.000 0.248 128 I C 2.082 178.329 176.117 0.216 0.000 1.115 128 I CA 1.512 62.957 61.300 0.243 0.000 1.392 128 I CB -1.329 36.870 38.000 0.332 0.000 1.065 128 I HN 0.265 nan 8.210 nan 0.000 0.418 129 T N 0.237 114.848 114.554 0.094 0.000 2.746 129 T HA -0.241 4.286 4.350 0.296 0.000 0.267 129 T C 1.858 176.494 174.700 -0.106 0.000 1.039 129 T CA 1.444 63.585 62.100 0.068 0.000 1.142 129 T CB -0.205 68.735 68.868 0.119 0.000 0.866 129 T HN 0.394 nan 8.240 nan 0.000 0.444 130 Q N 0.378 119.900 119.800 -0.464 0.000 2.119 130 Q HA -0.143 4.375 4.340 0.296 0.000 0.201 130 Q C 2.114 177.679 176.000 -0.725 0.000 0.972 130 Q CA 1.080 56.276 55.803 -1.011 0.000 0.847 130 Q CB 0.058 27.844 28.738 -1.586 0.000 0.903 130 Q HN 0.337 nan 8.270 nan 0.000 0.433 131 E N 0.276 120.243 120.200 -0.390 0.000 2.150 131 E HA -0.136 4.392 4.350 0.296 0.000 0.193 131 E C 2.093 178.556 176.600 -0.228 0.000 0.985 131 E CA 1.306 57.566 56.400 -0.234 0.000 0.814 131 E CB -0.129 29.563 29.700 -0.014 0.000 0.752 131 E HN 0.469 nan 8.360 nan 0.000 0.466 132 S N 0.722 116.387 115.700 -0.059 0.000 2.402 132 S HA -0.119 4.528 4.470 0.296 0.000 0.229 132 S C 2.042 176.638 174.600 -0.007 0.000 1.021 132 S CA 0.847 59.042 58.200 -0.009 0.000 0.974 132 S CB -0.272 63.073 63.200 0.242 0.000 0.800 132 S HN 0.204 nan 8.310 nan 0.000 0.484 133 L N 0.374 121.584 121.223 -0.021 0.000 2.072 133 L HA 0.120 4.638 4.340 0.296 0.000 0.205 133 L C 2.242 179.224 176.870 0.186 0.000 1.079 133 L CA 1.644 56.526 54.840 0.070 0.000 0.752 133 L CB -1.162 40.921 42.059 0.039 0.000 0.906 133 L HN 0.197 nan 8.230 nan 0.000 0.436 134 Y N 0.430 120.693 120.300 -0.062 0.000 2.181 134 Y HA -0.190 4.536 4.550 0.293 0.000 0.288 134 Y C 2.493 178.346 175.900 -0.078 0.000 1.146 134 Y CA 1.550 59.611 58.100 -0.064 0.000 1.164 134 Y CB -1.336 37.066 38.460 -0.098 0.000 0.982 134 Y HN 0.404 nan 8.280 nan 0.000 0.515 135 L N -0.680 120.556 121.223 0.022 0.000 2.083 135 L HA 0.012 4.529 4.340 0.296 0.000 0.209 135 L C 2.340 179.214 176.870 0.007 0.000 1.083 135 L CA 2.091 56.893 54.840 -0.062 0.000 0.752 135 L CB -1.462 40.450 42.059 -0.246 0.000 0.899 135 L HN -0.032 nan 8.230 nan 0.000 0.433 136 A N 0.465 123.314 122.820 0.048 0.000 1.902 136 A HA -0.051 4.446 4.320 0.296 0.000 0.217 136 A C 2.325 179.975 177.584 0.110 0.000 1.181 136 A CA 1.960 54.054 52.037 0.095 0.000 0.623 136 A CB -1.009 18.078 19.000 0.145 0.000 0.818 136 A HN 0.520 nan 8.150 nan 0.000 0.443 137 L N -1.005 120.284 121.223 0.111 0.000 2.083 137 L HA -0.178 4.339 4.340 0.296 0.000 0.209 137 L C 2.701 179.611 176.870 0.066 0.000 1.083 137 L CA 1.309 56.198 54.840 0.081 0.000 0.752 137 L CB -0.426 41.664 42.059 0.052 0.000 0.899 137 L HN 0.348 nan 8.230 nan 0.000 0.433 138 R N -0.576 119.959 120.500 0.059 0.000 2.280 138 R HA -0.041 4.476 4.340 0.296 0.000 0.207 138 R C 1.980 178.388 176.300 0.180 0.000 1.043 138 R CA 0.844 57.004 56.100 0.100 0.000 1.006 138 R CB -0.101 30.231 30.300 0.053 0.000 0.885 138 R HN 0.427 nan 8.270 nan 0.000 0.467 139 M N 0.040 119.701 119.600 0.102 0.000 2.510 139 M HA 0.051 4.708 4.480 0.296 0.000 0.256 139 M C 0.216 176.547 176.300 0.052 0.000 1.132 139 M CA 0.243 55.566 55.300 0.039 0.000 1.105 139 M CB 0.767 33.385 32.600 0.031 0.000 1.375 139 M HN -0.200 nan 8.290 nan 0.000 0.477 140 V N 3.937 123.928 119.914 0.128 0.000 2.485 140 V HA 0.052 4.349 4.120 0.296 0.000 0.287 140 V C 0.043 176.222 176.094 0.142 0.000 1.022 140 V CA 0.460 62.848 62.300 0.147 0.000 1.067 140 V CB -0.714 31.203 31.823 0.158 0.000 0.967 140 V HN 0.419 nan 8.190 nan 0.000 0.479 141 K N 4.488 124.950 120.400 0.103 0.000 2.660 141 K HA 0.483 4.981 4.320 0.296 0.000 0.285 141 K C -3.434 173.203 176.600 0.061 0.000 0.997 141 K CA -1.834 54.506 56.287 0.089 0.000 0.861 141 K CB 1.431 33.968 32.500 0.062 0.000 1.469 141 K HN 0.200 nan 8.250 nan 0.000 0.395 142 P HA 0.045 nan 4.420 nan 0.000 0.266 142 P C 0.635 177.947 177.300 0.020 0.000 1.195 142 P CA 1.820 64.944 63.100 0.041 0.000 0.768 142 P CB 0.653 32.375 31.700 0.037 0.000 0.838 143 G N 2.273 111.082 108.800 0.015 0.000 2.268 143 G HA2 -0.264 3.873 3.960 0.296 0.000 0.240 143 G HA3 -0.264 3.873 3.960 0.296 0.000 0.240 143 G C 0.239 175.135 174.900 -0.007 0.000 1.010 143 G CA -0.153 44.948 45.100 0.001 0.000 0.618 143 G HN 0.599 nan 8.290 nan 0.000 0.516 144 I N 1.488 122.055 120.570 -0.005 0.000 2.581 144 I HA 0.388 4.735 4.170 0.296 0.000 0.288 144 I C 0.082 176.189 176.117 -0.016 0.000 1.047 144 I CA -0.857 60.435 61.300 -0.013 0.000 1.374 144 I CB 0.799 38.792 38.000 -0.012 0.000 1.423 144 I HN 0.209 nan 8.210 nan 0.000 0.549 145 N N 5.813 124.497 118.700 -0.026 0.000 2.498 145 N HA 0.199 5.116 4.740 0.296 0.000 0.287 145 N C 0.743 176.220 175.510 -0.055 0.000 1.097 145 N CA -0.290 52.735 53.050 -0.042 0.000 0.973 145 N CB 1.715 40.179 38.487 -0.039 0.000 1.153 145 N HN 0.678 nan 8.380 nan 0.000 0.472 146 L N 2.530 123.698 121.223 -0.093 0.000 2.187 146 L HA -0.131 4.386 4.340 0.296 0.000 0.213 146 L C 2.493 179.304 176.870 -0.099 0.000 1.100 146 L CA 0.950 55.717 54.840 -0.121 0.000 0.765 146 L CB -0.197 41.742 42.059 -0.200 0.000 0.904 146 L HN 0.603 nan 8.230 nan 0.000 0.437 147 R N 0.535 120.982 120.500 -0.089 0.000 2.105 147 R HA -0.198 4.319 4.340 0.296 0.000 0.239 147 R C 2.051 178.323 176.300 -0.046 0.000 1.135 147 R CA 1.613 57.664 56.100 -0.081 0.000 0.967 147 R CB -0.029 30.232 30.300 -0.066 0.000 0.861 147 R HN 0.447 nan 8.270 nan 0.000 0.442 148 E N 0.176 120.358 120.200 -0.030 0.000 2.077 148 E HA -0.194 4.334 4.350 0.296 0.000 0.193 148 E C 2.060 178.665 176.600 0.008 0.000 0.989 148 E CA 1.512 57.907 56.400 -0.008 0.000 0.800 148 E CB -0.116 29.579 29.700 -0.009 0.000 0.746 148 E HN 0.420 nan 8.360 nan 0.000 0.452 149 I N 0.971 121.544 120.570 0.005 0.000 2.179 149 I HA -0.175 4.172 4.170 0.296 0.000 0.242 149 I C 2.598 178.746 176.117 0.051 0.000 1.088 149 I CA 1.187 62.509 61.300 0.036 0.000 1.357 149 I CB -0.615 37.414 38.000 0.048 0.000 1.051 149 I HN 0.166 nan 8.210 nan 0.000 0.409 150 G N 0.586 109.391 108.800 0.009 0.000 2.418 150 G HA2 -0.243 3.894 3.960 0.296 0.000 0.217 150 G HA3 -0.243 3.894 3.960 0.296 0.000 0.217 150 G C 1.869 176.810 174.900 0.067 0.000 1.158 150 G CA 0.853 45.961 45.100 0.014 0.000 0.771 150 G HN 0.491 nan 8.290 nan 0.000 0.545 151 A N 1.130 123.976 122.820 0.044 0.000 1.902 151 A HA 0.272 4.769 4.320 0.296 0.000 0.217 151 A C 2.806 180.449 177.584 0.099 0.000 1.181 151 A CA 2.235 54.315 52.037 0.072 0.000 0.623 151 A CB -0.738 18.289 19.000 0.045 0.000 0.818 151 A HN 0.779 nan 8.150 nan 0.000 0.443 152 A N -0.136 122.737 122.820 0.088 0.000 1.930 152 A HA -0.044 4.453 4.320 0.296 0.000 0.217 152 A C 2.112 179.787 177.584 0.152 0.000 1.175 152 A CA 1.434 53.532 52.037 0.102 0.000 0.627 152 A CB -0.559 18.481 19.000 0.066 0.000 0.815 152 A HN 0.498 nan 8.150 nan 0.000 0.443 153 I N -0.644 120.023 120.570 0.161 0.000 2.179 153 I HA -0.311 4.037 4.170 0.296 0.000 0.242 153 I C 2.832 179.102 176.117 0.254 0.000 1.088 153 I CA 1.881 63.309 61.300 0.213 0.000 1.357 153 I CB -0.377 37.760 38.000 0.228 0.000 1.051 153 I HN 0.556 nan 8.210 nan 0.000 0.409 154 Q N 1.603 121.537 119.800 0.224 0.000 2.050 154 Q HA -0.290 4.228 4.340 0.296 0.000 0.202 154 Q C 2.301 178.404 176.000 0.170 0.000 0.980 154 Q CA 1.922 57.849 55.803 0.207 0.000 0.840 154 Q CB -0.110 28.756 28.738 0.212 0.000 0.898 154 Q HN 0.320 nan 8.270 nan 0.000 0.424 155 K N -0.466 120.030 120.400 0.161 0.000 2.044 155 K HA -0.217 4.281 4.320 0.296 0.000 0.210 155 K C 1.964 178.653 176.600 0.148 0.000 1.049 155 K CA 1.629 57.995 56.287 0.132 0.000 0.927 155 K CB -0.364 32.211 32.500 0.125 0.000 0.713 155 K HN 0.275 nan 8.250 nan 0.000 0.443 156 F N 1.176 121.160 119.950 0.055 0.000 2.102 156 F HA -0.184 4.519 4.527 0.295 0.000 0.298 156 F C 1.916 177.747 175.800 0.051 0.000 1.105 156 F CA 1.243 59.271 58.000 0.047 0.000 1.239 156 F CB -0.393 38.641 39.000 0.057 0.000 0.991 156 F HN -0.197 nan 8.300 nan 0.000 0.474 157 V N 0.744 120.731 119.914 0.121 0.000 2.343 157 V HA -0.297 4.000 4.120 0.296 0.000 0.247 157 V C 2.205 178.285 176.094 -0.024 0.000 1.051 157 V CA 2.384 64.723 62.300 0.065 0.000 1.036 157 V CB -0.730 31.218 31.823 0.208 0.000 0.654 157 V HN 0.374 nan 8.190 nan 0.000 0.451 158 E N 0.321 120.522 120.200 0.002 0.000 2.208 158 E HA -0.097 4.430 4.350 0.296 0.000 0.193 158 E C 2.218 178.747 176.600 -0.119 0.000 0.988 158 E CA 1.038 57.420 56.400 -0.029 0.000 0.828 158 E CB -0.272 29.437 29.700 0.015 0.000 0.763 158 E HN 0.602 nan 8.360 nan 0.000 0.478 159 A N 1.483 124.210 122.820 -0.154 0.000 2.121 159 A HA -0.143 4.354 4.320 0.296 0.000 0.218 159 A C 1.703 179.107 177.584 -0.300 0.000 1.154 159 A CA 0.965 52.890 52.037 -0.188 0.000 0.679 159 A CB -0.017 18.885 19.000 -0.163 0.000 0.795 159 A HN 0.012 nan 8.150 nan 0.000 0.458 160 E N -1.261 118.676 120.200 -0.438 0.000 2.479 160 E HA 0.202 4.729 4.350 0.296 0.000 0.193 160 E C 1.169 177.278 176.600 -0.818 0.000 1.049 160 E CA 0.619 56.631 56.400 -0.647 0.000 0.870 160 E CB -0.085 29.135 29.700 -0.800 0.000 0.944 160 E HN 0.757 nan 8.360 nan 0.000 0.492 161 G N 1.028 109.531 108.800 -0.494 0.000 2.132 161 G HA2 -0.251 3.886 3.960 0.296 0.000 0.234 161 G HA3 -0.251 3.886 3.960 0.296 0.000 0.234 161 G C -0.035 174.750 174.900 -0.191 0.000 0.989 161 G CA 0.041 44.937 45.100 -0.339 0.000 0.676 161 G HN 0.117 nan 8.290 nan 0.000 0.522 162 F N 1.053 120.973 119.950 -0.050 0.000 2.525 162 F HA 0.854 5.559 4.527 0.296 0.000 0.346 162 F C 0.898 176.689 175.800 -0.014 0.000 1.072 162 F CA -1.296 56.687 58.000 -0.029 0.000 1.033 162 F CB 1.489 40.471 39.000 -0.030 0.000 1.324 162 F HN 0.365 nan 8.300 nan 0.000 0.491 163 S N -0.575 115.256 115.700 0.219 0.000 2.599 163 S HA 0.834 5.482 4.470 0.296 0.000 0.294 163 S C -1.397 173.263 174.600 0.100 0.000 1.094 163 S CA -0.794 57.475 58.200 0.116 0.000 0.931 163 S CB 1.658 64.899 63.200 0.069 0.000 1.093 163 S HN 0.326 nan 8.310 nan 0.000 0.488 164 V N 2.155 122.119 119.914 0.084 0.000 2.398 164 V HA 0.375 4.672 4.120 0.296 0.000 0.286 164 V C -0.100 176.029 176.094 0.058 0.000 1.026 164 V CA -0.784 61.577 62.300 0.101 0.000 0.868 164 V CB 1.554 33.478 31.823 0.167 0.000 0.982 164 V HN 0.836 nan 8.190 nan 0.000 0.443 165 V N 7.039 127.007 119.914 0.090 0.000 2.585 165 V HA 0.162 4.459 4.120 0.296 0.000 0.296 165 V C 1.387 177.542 176.094 0.102 0.000 1.035 165 V CA -0.137 62.218 62.300 0.090 0.000 1.084 165 V CB 0.852 32.764 31.823 0.147 0.000 0.953 165 V HN 0.823 nan 8.190 nan 0.000 0.483 166 R N 3.046 123.532 120.500 -0.024 0.000 2.189 166 R HA 0.052 4.569 4.340 0.296 0.000 0.203 166 R C 1.680 178.002 176.300 0.036 0.000 1.012 166 R CA 0.348 56.385 56.100 -0.104 0.000 1.015 166 R CB -0.074 30.012 30.300 -0.358 0.000 0.938 166 R HN 0.702 nan 8.270 nan 0.000 0.472 167 E N -0.205 119.973 120.200 -0.037 0.000 2.268 167 E HA -0.060 4.468 4.350 0.296 0.000 0.195 167 E C -0.325 175.986 176.600 -0.483 0.000 0.995 167 E CA 0.957 57.196 56.400 -0.268 0.000 0.836 167 E CB -0.011 29.442 29.700 -0.411 0.000 0.763 167 E HN 0.255 nan 8.360 nan 0.000 0.491 168 Y N -1.216 119.164 120.300 0.134 0.000 2.524 168 Y HA 0.478 5.196 4.550 0.279 0.000 0.344 168 Y C 0.035 176.086 175.900 0.251 0.000 1.012 168 Y CA -1.449 56.754 58.100 0.171 0.000 1.068 168 Y CB 1.509 40.051 38.460 0.138 0.000 1.249 168 Y HN -0.029 nan 8.280 nan 0.000 0.468 169 C N -0.873 118.662 119.300 0.392 0.000 3.236 169 C HA 0.978 5.615 4.460 0.296 0.000 0.312 169 C C 0.554 175.737 174.990 0.322 0.000 1.374 169 C CA -0.853 58.298 59.018 0.223 0.000 1.455 169 C CB 1.100 28.869 27.740 0.049 0.000 1.834 169 C HN 1.114 nan 8.230 nan 0.000 0.460 170 G N -0.048 108.817 108.800 0.109 0.000 2.651 170 G HA2 0.613 4.751 3.960 0.296 0.000 0.260 170 G HA3 0.613 4.751 3.960 0.296 0.000 0.260 170 G C -0.740 174.250 174.900 0.150 0.000 1.216 170 G CA 0.203 45.403 45.100 0.166 0.000 0.913 170 G HN 1.517 nan 8.290 nan 0.000 0.535 171 H N -3.550 115.602 119.070 0.136 0.000 3.037 171 H HA 0.585 5.349 4.556 0.346 0.000 0.336 171 H C 0.175 175.588 175.328 0.142 0.000 1.323 171 H CA -0.656 55.448 56.048 0.093 0.000 1.159 171 H CB 0.509 30.296 29.762 0.041 0.000 1.882 171 H HN 0.817 nan 8.280 nan 0.000 0.535 172 G N 0.258 109.205 108.800 0.245 0.000 2.614 172 G HA2 0.417 4.555 3.960 0.296 0.000 0.239 172 G HA3 0.417 4.555 3.960 0.296 0.000 0.239 172 G C -0.630 174.438 174.900 0.280 0.000 1.240 172 G CA -0.137 45.108 45.100 0.241 0.000 0.842 172 G HN 0.878 nan 8.290 nan 0.000 0.584 173 I N 0.127 120.829 120.570 0.220 0.000 2.842 173 I HA 0.653 5.001 4.170 0.296 0.000 0.297 173 I C 0.321 176.548 176.117 0.182 0.000 1.380 173 I CA 0.047 61.465 61.300 0.195 0.000 1.018 173 I CB 1.857 39.971 38.000 0.190 0.000 1.311 173 I HN 0.941 nan 8.210 nan 0.000 0.439 174 G N 5.215 114.114 108.800 0.166 0.000 2.667 174 G HA2 0.119 4.257 3.960 0.296 0.000 0.081 174 G HA3 0.119 4.257 3.960 0.296 0.000 0.081 174 G C 0.175 175.123 174.900 0.080 0.000 1.105 174 G CA -0.393 44.854 45.100 0.246 0.000 1.326 174 G HN 0.515 nan 8.290 nan 0.000 0.603 175 R N 0.579 120.964 120.500 -0.191 0.000 2.235 175 R HA 0.200 4.718 4.340 0.296 0.000 0.213 175 R C 1.223 177.529 176.300 0.009 0.000 1.059 175 R CA 0.784 56.707 56.100 -0.296 0.000 0.997 175 R CB 0.018 30.091 30.300 -0.378 0.000 0.884 175 R HN 0.394 nan 8.270 nan 0.000 0.462 176 G N -1.077 107.702 108.800 -0.035 0.000 2.417 176 G HA2 0.206 4.343 3.960 0.296 0.000 0.334 176 G HA3 0.206 4.343 3.960 0.296 0.000 0.334 176 G C -0.301 174.369 174.900 -0.382 0.000 1.150 176 G CA -0.651 44.399 45.100 -0.083 0.000 0.923 176 G HN -0.053 nan 8.290 nan 0.000 0.485 177 F N 0.658 120.195 119.950 -0.689 0.000 2.074 177 F HA 0.094 4.806 4.527 0.309 0.000 0.293 177 F C 1.170 176.727 175.800 -0.406 0.000 1.116 177 F CA 0.788 58.312 58.000 -0.794 0.000 1.212 177 F CB -0.132 38.474 39.000 -0.657 0.000 0.998 177 F HN 0.343 nan 8.300 nan 0.000 0.471 178 H N 1.333 120.356 119.070 -0.078 0.000 2.691 178 H HA 0.311 4.885 4.556 0.028 0.000 0.281 178 H C -0.471 174.889 175.328 0.052 0.000 1.121 178 H CA -0.406 55.560 56.048 -0.136 0.000 1.254 178 H CB 0.388 29.998 29.762 -0.253 0.000 1.390 178 H HN 0.314 nan 8.280 nan 0.000 0.491 179 E N 1.879 122.192 120.200 0.190 0.000 2.259 179 E HA 0.243 4.770 4.350 0.296 0.000 0.257 179 E C -0.201 176.492 176.600 0.154 0.000 0.998 179 E CA -0.966 55.526 56.400 0.152 0.000 0.866 179 E CB 2.003 31.781 29.700 0.130 0.000 1.220 179 E HN 0.498 nan 8.360 nan 0.000 0.415 180 E N 1.901 122.166 120.200 0.108 0.000 2.390 180 E HA 0.127 4.655 4.350 0.296 0.000 0.261 180 E C -2.014 174.629 176.600 0.071 0.000 1.076 180 E CA -1.404 55.043 56.400 0.077 0.000 0.905 180 E CB 0.463 30.192 29.700 0.048 0.000 0.984 180 E HN 0.256 nan 8.360 nan 0.000 0.427 181 P HA 0.100 nan 4.420 nan 0.000 0.281 181 P C -1.108 176.185 177.300 -0.011 0.000 1.281 181 P CA -0.539 62.546 63.100 -0.026 0.000 0.811 181 P CB 0.823 32.458 31.700 -0.109 0.000 1.154 182 Q N -0.345 119.438 119.800 -0.029 0.000 2.256 182 Q HA 0.391 4.908 4.340 0.296 0.000 0.254 182 Q C -0.681 175.252 176.000 -0.112 0.000 0.916 182 Q CA -0.706 55.090 55.803 -0.012 0.000 0.932 182 Q CB 1.319 30.052 28.738 -0.009 0.000 1.207 182 Q HN 0.160 nan 8.270 nan 0.000 0.426 183 V N 4.686 124.526 119.914 -0.124 0.000 2.257 183 V HA 0.144 4.441 4.120 0.296 0.000 0.269 183 V C -0.384 175.488 176.094 -0.370 0.000 1.040 183 V CA -0.561 61.599 62.300 -0.233 0.000 0.813 183 V CB 0.227 31.942 31.823 -0.180 0.000 1.065 183 V HN 0.596 nan 8.190 nan 0.000 0.457 184 L N 3.590 124.603 121.223 -0.351 0.000 2.461 184 L HA 0.273 4.790 4.340 0.296 0.000 0.272 184 L C 0.998 177.620 176.870 -0.413 0.000 1.197 184 L CA 0.593 55.173 54.840 -0.433 0.000 0.836 184 L CB -0.090 41.610 42.059 -0.598 0.000 1.105 184 L HN 0.568 nan 8.230 nan 0.000 0.477 185 H N 2.022 121.137 119.070 0.074 0.000 2.507 185 H HA 0.286 5.020 4.556 0.297 0.000 0.294 185 H C -1.076 174.393 175.328 0.234 0.000 1.064 185 H CA -0.159 55.981 56.048 0.153 0.000 1.138 185 H CB -0.212 29.674 29.762 0.206 0.000 1.515 185 H HN 0.550 nan 8.280 nan 0.000 0.547 186 Y N -3.521 116.846 120.300 0.112 0.000 2.670 186 Y HA 0.355 5.081 4.550 0.294 0.000 0.334 186 Y C -1.296 174.634 175.900 0.050 0.000 1.185 186 Y CA -1.862 56.293 58.100 0.091 0.000 1.053 186 Y CB 0.954 39.467 38.460 0.088 0.000 1.298 186 Y HN -0.205 nan 8.280 nan 0.000 0.459 187 D N 1.672 122.161 120.400 0.148 0.000 2.343 187 D HA 0.303 5.120 4.640 0.296 0.000 0.255 187 D C -0.995 175.334 176.300 0.047 0.000 1.187 187 D CA 0.679 54.701 54.000 0.037 0.000 0.875 187 D CB 1.295 42.144 40.800 0.082 0.000 1.136 187 D HN 0.653 nan 8.370 nan 0.000 0.469 188 S N 3.281 118.919 115.700 -0.104 0.000 2.557 188 S HA 0.329 4.977 4.470 0.296 0.000 0.291 188 S C 0.889 175.468 174.600 -0.035 0.000 1.116 188 S CA -0.764 57.409 58.200 -0.045 0.000 0.992 188 S CB 1.005 64.102 63.200 -0.171 0.000 1.028 188 S HN 0.462 nan 8.310 nan 0.000 0.484 189 R N 2.099 122.602 120.500 0.006 0.000 2.328 189 R HA 0.005 4.522 4.340 0.296 0.000 0.207 189 R C 1.701 177.991 176.300 -0.016 0.000 1.056 189 R CA 0.917 57.016 56.100 -0.003 0.000 1.016 189 R CB 0.050 30.357 30.300 0.011 0.000 0.872 189 R HN 0.730 nan 8.270 nan 0.000 0.471 190 E N 0.571 120.756 120.200 -0.024 0.000 2.230 190 E HA -0.026 4.502 4.350 0.296 0.000 0.192 190 E C -0.255 176.314 176.600 -0.052 0.000 0.987 190 E CA 0.472 56.854 56.400 -0.031 0.000 0.841 190 E CB 0.422 30.107 29.700 -0.024 0.000 0.783 190 E HN 0.083 nan 8.360 nan 0.000 0.481 191 T N 1.766 116.273 114.554 -0.079 0.000 2.799 191 T HA 0.093 4.621 4.350 0.296 0.000 0.296 191 T C -0.042 174.614 174.700 -0.073 0.000 0.947 191 T CA -0.041 62.002 62.100 -0.096 0.000 1.141 191 T CB 0.385 69.168 68.868 -0.142 0.000 0.891 191 T HN 0.027 nan 8.240 nan 0.000 0.533 192 N N 3.307 121.967 118.700 -0.067 0.000 2.751 192 N HA 0.241 5.158 4.740 0.296 0.000 0.234 192 N C -1.773 173.703 175.510 -0.056 0.000 1.403 192 N CA -0.281 52.737 53.050 -0.054 0.000 0.747 192 N CB 0.765 39.229 38.487 -0.038 0.000 1.326 192 N HN 0.314 nan 8.380 nan 0.000 0.532 193 V N 1.966 121.837 119.914 -0.072 0.000 2.482 193 V HA 0.451 4.749 4.120 0.296 0.000 0.295 193 V C -0.135 175.916 176.094 -0.071 0.000 1.026 193 V CA -0.800 61.454 62.300 -0.077 0.000 0.856 193 V CB 1.933 33.687 31.823 -0.114 0.000 1.001 193 V HN 0.163 nan 8.190 nan 0.000 0.424 194 V N 6.143 126.030 119.914 -0.046 0.000 2.407 194 V HA 0.385 4.683 4.120 0.296 0.000 0.278 194 V C 0.312 176.395 176.094 -0.018 0.000 1.037 194 V CA -0.497 61.786 62.300 -0.029 0.000 0.900 194 V CB 1.447 33.260 31.823 -0.016 0.000 0.983 194 V HN 0.639 nan 8.190 nan 0.000 0.459 195 L N 5.427 126.648 121.223 -0.005 0.000 2.456 195 L HA 0.332 4.849 4.340 0.296 0.000 0.272 195 L C 0.274 177.174 176.870 0.051 0.000 1.189 195 L CA 0.225 55.088 54.840 0.038 0.000 0.846 195 L CB 0.262 42.375 42.059 0.090 0.000 1.111 195 L HN 0.620 nan 8.230 nan 0.000 0.475 196 K N 3.094 123.537 120.400 0.071 0.000 2.426 196 K HA 0.467 4.964 4.320 0.296 0.000 0.251 196 K C -2.569 174.074 176.600 0.073 0.000 0.941 196 K CA -1.935 54.388 56.287 0.059 0.000 0.808 196 K CB 1.904 34.432 32.500 0.047 0.000 1.265 196 K HN 0.209 nan 8.250 nan 0.000 0.432 197 P HA -0.003 nan 4.420 nan 0.000 0.265 197 P C 0.516 177.844 177.300 0.047 0.000 1.193 197 P CA 0.824 63.952 63.100 0.047 0.000 0.765 197 P CB 0.600 32.319 31.700 0.031 0.000 0.823 198 G N 1.638 110.463 108.800 0.042 0.000 2.213 198 G HA2 -0.254 3.884 3.960 0.296 0.000 0.236 198 G HA3 -0.254 3.884 3.960 0.296 0.000 0.236 198 G C 0.196 175.136 174.900 0.068 0.000 0.991 198 G CA -0.347 44.778 45.100 0.041 0.000 0.629 198 G HN 0.448 nan 8.290 nan 0.000 0.517 199 M N 2.257 121.920 119.600 0.104 0.000 2.228 199 M HA 0.444 5.101 4.480 0.296 0.000 0.351 199 M C 0.688 177.081 176.300 0.155 0.000 1.233 199 M CA 0.937 56.340 55.300 0.171 0.000 1.129 199 M CB 0.885 33.639 32.600 0.258 0.000 1.604 199 M HN 0.404 nan 8.290 nan 0.000 0.457 200 T N 1.419 116.076 114.554 0.171 0.000 2.809 200 T HA 0.782 5.310 4.350 0.296 0.000 0.284 200 T C -0.784 174.026 174.700 0.183 0.000 0.992 200 T CA -0.764 61.376 62.100 0.067 0.000 0.957 200 T CB 0.747 69.656 68.868 0.068 0.000 0.942 200 T HN 0.586 nan 8.240 nan 0.000 0.439 201 F N -0.818 119.140 119.950 0.014 0.000 2.789 201 F HA 0.856 5.550 4.527 0.278 0.000 0.319 201 F C -0.514 175.247 175.800 -0.064 0.000 1.168 201 F CA -1.169 56.814 58.000 -0.028 0.000 0.934 201 F CB 0.957 39.947 39.000 -0.017 0.000 1.375 201 F HN 0.699 nan 8.300 nan 0.000 0.480 202 T N -0.562 114.059 114.554 0.110 0.000 2.940 202 T HA 0.836 5.364 4.350 0.296 0.000 0.288 202 T C -0.902 173.934 174.700 0.227 0.000 1.033 202 T CA -0.689 61.418 62.100 0.012 0.000 1.033 202 T CB 1.795 70.519 68.868 -0.241 0.000 1.079 202 T HN 0.735 nan 8.240 nan 0.000 0.496 203 I N 1.823 122.529 120.570 0.228 0.000 2.478 203 I HA 0.376 4.723 4.170 0.296 0.000 0.287 203 I C -0.378 175.903 176.117 0.273 0.000 1.042 203 I CA -0.706 60.804 61.300 0.350 0.000 1.067 203 I CB 2.006 40.198 38.000 0.319 0.000 1.233 203 I HN 0.954 nan 8.210 nan 0.000 0.431 204 E N 6.398 126.806 120.200 0.347 0.000 3.832 204 E HA 0.268 4.795 4.350 0.296 0.000 0.250 204 E C -2.886 173.495 176.600 -0.365 0.000 1.215 204 E CA -1.596 54.838 56.400 0.056 0.000 1.179 204 E CB 0.778 30.577 29.700 0.165 0.000 1.270 204 E HN 0.208 nan 8.360 nan 0.000 0.405 205 P HA -0.043 nan 4.420 nan 0.000 0.264 205 P C -0.400 176.762 177.300 -0.231 0.000 1.193 205 P CA 0.327 62.988 63.100 -0.733 0.000 0.763 205 P CB 0.751 32.256 31.700 -0.325 0.000 0.810 206 M N 3.214 122.747 119.600 -0.111 0.000 2.114 206 M HA 0.311 4.968 4.480 0.296 0.000 0.332 206 M C -0.601 175.702 176.300 0.005 0.000 1.014 206 M CA -0.761 54.523 55.300 -0.026 0.000 0.956 206 M CB 1.786 34.398 32.600 0.021 0.000 1.551 206 M HN 0.057 nan 8.290 nan 0.000 0.427 207 V N 3.835 123.736 119.914 -0.021 0.000 2.495 207 V HA 0.470 4.767 4.120 0.296 0.000 0.298 207 V C -0.426 175.611 176.094 -0.095 0.000 1.031 207 V CA -1.007 61.278 62.300 -0.025 0.000 0.871 207 V CB 1.897 33.708 31.823 -0.021 0.000 0.988 207 V HN 0.736 nan 8.190 nan 0.000 0.432 208 N N 2.485 121.149 118.700 -0.060 0.000 2.443 208 N HA 0.550 5.468 4.740 0.296 0.000 0.295 208 N C 0.845 176.286 175.510 -0.115 0.000 1.076 208 N CA -0.142 52.859 53.050 -0.081 0.000 0.919 208 N CB 2.083 40.561 38.487 -0.014 0.000 1.176 208 N HN 0.720 nan 8.380 nan 0.000 0.487 209 A N 1.224 123.942 122.820 -0.170 0.000 1.968 209 A HA 0.149 4.647 4.320 0.296 0.000 0.217 209 A C 1.263 178.930 177.584 0.138 0.000 1.169 209 A CA 1.600 53.583 52.037 -0.090 0.000 0.638 209 A CB -0.516 18.424 19.000 -0.099 0.000 0.812 209 A HN 0.640 nan 8.150 nan 0.000 0.446 210 G N -0.558 108.278 108.800 0.060 0.000 3.227 210 G HA2 0.412 4.549 3.960 0.296 0.000 0.171 210 G HA3 0.412 4.549 3.960 0.296 0.000 0.171 210 G C -0.122 174.812 174.900 0.057 0.000 1.463 210 G CA -0.599 44.539 45.100 0.065 0.000 1.016 210 G HN 0.322 nan 8.290 nan 0.000 0.594 211 K N 0.549 120.970 120.400 0.034 0.000 2.168 211 K HA 0.160 4.657 4.320 0.296 0.000 0.258 211 K C 1.381 177.993 176.600 0.019 0.000 1.010 211 K CA -0.165 56.136 56.287 0.025 0.000 0.929 211 K CB 1.521 34.030 32.500 0.014 0.000 0.998 211 K HN 0.570 nan 8.250 nan 0.000 0.479 212 K N 0.377 120.784 120.400 0.010 0.000 2.288 212 K HA -0.060 4.437 4.320 0.296 0.000 0.201 212 K C -0.239 176.361 176.600 0.000 0.000 1.048 212 K CA 0.925 57.213 56.287 0.002 0.000 0.956 212 K CB 0.079 32.566 32.500 -0.022 0.000 0.746 212 K HN 0.349 nan 8.250 nan 0.000 0.461 213 E N 1.904 122.103 120.200 -0.002 0.000 2.442 213 E HA 0.098 4.625 4.350 0.296 0.000 0.262 213 E C 0.170 176.777 176.600 0.013 0.000 1.004 213 E CA 0.165 56.565 56.400 -0.001 0.000 0.928 213 E CB 0.499 30.197 29.700 -0.003 0.000 0.937 213 E HN 0.459 nan 8.360 nan 0.000 0.446 214 I N -1.282 119.300 120.570 0.020 0.000 3.108 214 I HA 0.698 5.045 4.170 0.296 0.000 0.312 214 I C -0.492 175.644 176.117 0.031 0.000 1.095 214 I CA -1.332 59.990 61.300 0.036 0.000 1.000 214 I CB 2.013 40.056 38.000 0.072 0.000 1.229 214 I HN 0.069 nan 8.210 nan 0.000 0.454 215 R N 1.374 121.896 120.500 0.038 0.000 2.604 215 R HA 0.462 4.979 4.340 0.296 0.000 0.281 215 R C -1.390 174.938 176.300 0.046 0.000 1.020 215 R CA -0.740 55.379 56.100 0.032 0.000 0.899 215 R CB 2.323 32.636 30.300 0.023 0.000 1.205 215 R HN 0.759 nan 8.270 nan 0.000 0.450 216 T N 3.959 118.538 114.554 0.041 0.000 2.799 216 T HA 0.349 4.876 4.350 0.296 0.000 0.286 216 T C 0.934 175.657 174.700 0.039 0.000 0.973 216 T CA -0.612 61.520 62.100 0.053 0.000 1.035 216 T CB 0.739 69.629 68.868 0.038 0.000 0.932 216 T HN 0.158 nan 8.240 nan 0.000 0.469 217 M N 2.339 121.973 119.600 0.057 0.000 2.113 217 M HA 0.198 4.855 4.480 0.296 0.000 0.288 217 M C 1.387 177.706 176.300 0.032 0.000 1.225 217 M CA 0.162 55.491 55.300 0.048 0.000 1.148 217 M CB -0.058 32.582 32.600 0.068 0.000 1.388 217 M HN 0.517 nan 8.290 nan 0.000 0.469 218 K N 0.884 121.300 120.400 0.027 0.000 2.546 218 K HA -0.041 4.457 4.320 0.296 0.000 0.198 218 K C 0.172 176.784 176.600 0.021 0.000 1.028 218 K CA 0.307 56.602 56.287 0.013 0.000 1.150 218 K CB -0.222 32.284 32.500 0.009 0.000 0.876 218 K HN 0.516 nan 8.250 nan 0.000 0.508 219 D N -0.592 119.838 120.400 0.050 0.000 2.369 219 D HA 0.033 4.850 4.640 0.296 0.000 0.211 219 D C 1.112 177.453 176.300 0.068 0.000 1.077 219 D CA 0.232 54.283 54.000 0.085 0.000 0.842 219 D CB 0.180 41.060 40.800 0.133 0.000 0.947 219 D HN 0.162 nan 8.370 nan 0.000 0.509 220 G N -0.301 108.481 108.800 -0.030 0.000 2.166 220 G HA2 -0.328 3.809 3.960 0.296 0.000 0.260 220 G HA3 -0.328 3.809 3.960 0.296 0.000 0.260 220 G C 0.429 175.082 174.900 -0.410 0.000 0.986 220 G CA 0.686 45.650 45.100 -0.227 0.000 0.683 220 G HN 0.450 nan 8.290 nan 0.000 0.527 221 W N -1.042 120.321 121.300 0.105 0.000 4.545 221 W HA 0.280 5.108 4.660 0.280 0.000 0.198 221 W C 1.148 177.789 176.519 0.203 0.000 1.012 221 W CA 0.423 57.874 57.345 0.177 0.000 1.903 221 W CB -0.006 29.561 29.460 0.178 0.000 0.746 221 W HN 0.131 nan 8.180 nan 0.000 0.948 222 T N 3.176 117.961 114.554 0.385 0.000 2.793 222 T HA 0.236 4.763 4.350 0.296 0.000 0.289 222 T C -0.069 174.734 174.700 0.172 0.000 0.956 222 T CA 0.367 62.617 62.100 0.250 0.000 1.177 222 T CB 0.419 69.388 68.868 0.169 0.000 0.897 222 T HN -0.321 nan 8.240 nan 0.000 0.533 223 V N 5.445 125.439 119.914 0.134 0.000 2.435 223 V HA 0.469 4.766 4.120 0.296 0.000 0.290 223 V C 0.275 176.396 176.094 0.044 0.000 1.030 223 V CA -0.688 61.661 62.300 0.082 0.000 0.881 223 V CB 1.593 33.445 31.823 0.048 0.000 0.983 223 V HN 0.749 nan 8.190 nan 0.000 0.445 224 K N 1.508 121.934 120.400 0.043 0.000 2.400 224 K HA 0.605 5.102 4.320 0.296 0.000 0.246 224 K C -0.244 176.370 176.600 0.023 0.000 0.995 224 K CA -0.795 55.508 56.287 0.026 0.000 0.840 224 K CB 2.210 34.726 32.500 0.027 0.000 1.293 224 K HN 0.778 nan 8.250 nan 0.000 0.445 225 T N -1.170 113.392 114.554 0.012 0.000 2.919 225 T HA 0.080 4.607 4.350 0.296 0.000 0.302 225 T C 1.066 175.774 174.700 0.013 0.000 1.031 225 T CA -0.391 61.716 62.100 0.011 0.000 1.127 225 T CB 1.226 70.095 68.868 0.002 0.000 0.952 225 T HN 0.671 nan 8.240 nan 0.000 0.540 226 K N 1.328 121.736 120.400 0.014 0.000 2.097 226 K HA -0.169 4.328 4.320 0.296 0.000 0.206 226 K C 1.382 177.987 176.600 0.009 0.000 1.049 226 K CA 1.865 58.159 56.287 0.011 0.000 0.933 226 K CB -0.167 32.338 32.500 0.008 0.000 0.717 226 K HN 0.841 nan 8.250 nan 0.000 0.442 227 D N -0.472 119.933 120.400 0.009 0.000 2.328 227 D HA -0.038 4.779 4.640 0.296 0.000 0.221 227 D C -0.181 176.124 176.300 0.008 0.000 1.072 227 D CA -0.041 53.964 54.000 0.009 0.000 0.850 227 D CB 0.215 41.021 40.800 0.011 0.000 0.922 227 D HN 0.052 nan 8.370 nan 0.000 0.516 228 R N -0.153 120.351 120.500 0.007 0.000 3.770 228 R HA -0.144 4.374 4.340 0.296 0.000 0.305 228 R C -0.110 176.192 176.300 0.002 0.000 1.184 228 R CA 0.938 57.041 56.100 0.005 0.000 0.823 228 R CB -3.212 27.092 30.300 0.007 0.000 1.285 228 R HN 0.584 nan 8.270 nan 0.000 0.499 229 S N -0.585 115.115 115.700 -0.000 0.000 2.632 229 S HA 0.575 5.223 4.470 0.296 0.000 0.267 229 S C 1.038 175.624 174.600 -0.023 0.000 1.276 229 S CA -1.028 57.169 58.200 -0.005 0.000 0.998 229 S CB 1.679 64.880 63.200 0.002 0.000 0.953 229 S HN 0.262 nan 8.310 nan 0.000 0.547 230 L N 1.672 122.871 121.223 -0.039 0.000 2.483 230 L HA 0.363 4.881 4.340 0.296 0.000 0.275 230 L C 0.704 177.517 176.870 -0.094 0.000 1.220 230 L CA -0.057 54.745 54.840 -0.062 0.000 0.833 230 L CB 0.865 42.879 42.059 -0.074 0.000 1.102 230 L HN 0.805 nan 8.230 nan 0.000 0.490 231 S N 0.912 116.559 115.700 -0.089 0.000 2.541 231 S HA 0.849 5.497 4.470 0.296 0.000 0.280 231 S C -1.031 173.509 174.600 -0.101 0.000 1.112 231 S CA -0.371 57.770 58.200 -0.099 0.000 0.925 231 S CB 1.760 64.921 63.200 -0.064 0.000 1.067 231 S HN 0.734 nan 8.310 nan 0.000 0.479 232 A N 2.797 125.551 122.820 -0.110 0.000 2.515 232 A HA 0.884 5.381 4.320 0.296 0.000 0.296 232 A C -1.056 176.485 177.584 -0.072 0.000 1.094 232 A CA -0.622 51.359 52.037 -0.094 0.000 0.718 232 A CB 1.950 20.907 19.000 -0.072 0.000 1.307 232 A HN 0.785 nan 8.150 nan 0.000 0.408 233 Q N 0.165 119.899 119.800 -0.110 0.000 2.391 233 Q HA 0.644 5.161 4.340 0.296 0.000 0.279 233 Q C -2.393 173.491 176.000 -0.192 0.000 1.028 233 Q CA -0.454 55.297 55.803 -0.085 0.000 0.836 233 Q CB 1.924 30.603 28.738 -0.097 0.000 1.414 233 Q HN 0.727 nan 8.270 nan 0.000 0.397 234 Y N 0.469 120.694 120.300 -0.125 0.000 2.524 234 Y HA 0.494 5.220 4.550 0.293 0.000 0.347 234 Y C -0.771 175.044 175.900 -0.141 0.000 1.005 234 Y CA -0.623 57.381 58.100 -0.160 0.000 1.025 234 Y CB 2.536 40.875 38.460 -0.202 0.000 1.275 234 Y HN 0.682 nan 8.280 nan 0.000 0.460 235 E N 1.813 121.992 120.200 -0.034 0.000 2.343 235 E HA 0.455 4.982 4.350 0.296 0.000 0.278 235 E C -1.983 174.535 176.600 -0.135 0.000 0.910 235 E CA -0.688 55.697 56.400 -0.025 0.000 0.757 235 E CB 1.581 31.299 29.700 0.031 0.000 1.218 235 E HN 0.687 nan 8.360 nan 0.000 0.435 236 H N 0.968 120.090 119.070 0.087 0.000 2.895 236 H HA 0.394 5.125 4.556 0.293 0.000 0.373 236 H C -1.036 174.292 175.328 -0.001 0.000 1.174 236 H CA -0.492 55.586 56.048 0.051 0.000 1.144 236 H CB 2.369 32.164 29.762 0.055 0.000 1.793 236 H HN 0.425 nan 8.280 nan 0.000 0.551 237 T N 3.822 118.457 114.554 0.136 0.000 2.829 237 T HA 0.577 5.104 4.350 0.296 0.000 0.282 237 T C 0.562 175.211 174.700 -0.084 0.000 0.990 237 T CA -0.597 61.504 62.100 0.001 0.000 1.028 237 T CB 0.432 69.314 68.868 0.022 0.000 0.951 237 T HN 0.492 nan 8.240 nan 0.000 0.460 238 I N -0.145 120.292 120.570 -0.223 0.000 3.174 238 I HA 0.912 5.259 4.170 0.296 0.000 0.313 238 I C -1.326 174.600 176.117 -0.319 0.000 1.155 238 I CA -1.321 59.808 61.300 -0.285 0.000 0.977 238 I CB 2.187 39.968 38.000 -0.365 0.000 1.248 238 I HN 0.402 nan 8.210 nan 0.000 0.453 239 V N 3.957 123.732 119.914 -0.231 0.000 2.588 239 V HA 0.521 4.818 4.120 0.296 0.000 0.304 239 V C -0.501 175.516 176.094 -0.130 0.000 1.042 239 V CA -0.538 61.669 62.300 -0.156 0.000 0.877 239 V CB 2.035 33.805 31.823 -0.089 0.000 0.996 239 V HN 0.626 nan 8.190 nan 0.000 0.425 240 V N 6.743 126.617 119.914 -0.065 0.000 2.555 240 V HA 0.381 4.678 4.120 0.296 0.000 0.286 240 V C 0.924 177.021 176.094 0.004 0.000 1.044 240 V CA 0.574 62.876 62.300 0.002 0.000 1.026 240 V CB 1.200 33.084 31.823 0.101 0.000 0.981 240 V HN 1.104 nan 8.190 nan 0.000 0.480 241 T N 0.379 114.934 114.554 0.003 0.000 2.892 241 T HA 0.278 4.806 4.350 0.296 0.000 0.280 241 T C 0.768 175.479 174.700 0.018 0.000 1.004 241 T CA -0.617 61.482 62.100 -0.001 0.000 0.950 241 T CB 1.030 69.887 68.868 -0.019 0.000 1.309 241 T HN 0.512 nan 8.240 nan 0.000 0.592 242 D N 1.039 121.447 120.400 0.012 0.000 2.219 242 D HA -0.055 4.762 4.640 0.296 0.000 0.205 242 D C 0.998 177.316 176.300 0.032 0.000 0.970 242 D CA 1.510 55.522 54.000 0.019 0.000 0.851 242 D CB -0.212 40.594 40.800 0.010 0.000 0.943 242 D HN 0.794 nan 8.370 nan 0.000 0.488 243 N N -1.098 117.625 118.700 0.038 0.000 2.387 243 N HA 0.339 5.256 4.740 0.296 0.000 0.259 243 N C 0.422 176.011 175.510 0.131 0.000 1.369 243 N CA -0.020 53.073 53.050 0.072 0.000 0.867 243 N CB 1.253 39.773 38.487 0.054 0.000 1.341 243 N HN 0.084 nan 8.380 nan 0.000 0.495 244 G N -0.555 108.313 108.800 0.113 0.000 2.579 244 G HA2 0.318 4.455 3.960 0.296 0.000 0.080 244 G HA3 0.318 4.455 3.960 0.296 0.000 0.080 244 G C -1.593 173.339 174.900 0.053 0.000 1.040 244 G CA -0.122 45.069 45.100 0.150 0.000 1.118 244 G HN 0.956 nan 8.290 nan 0.000 0.485 245 C N -1.162 118.128 119.300 -0.016 0.000 3.321 245 C HA 0.884 5.521 4.460 0.296 0.000 0.329 245 C C -1.090 173.841 174.990 -0.098 0.000 1.394 245 C CA -0.565 58.418 59.018 -0.058 0.000 1.291 245 C CB 1.286 28.984 27.740 -0.070 0.000 1.606 245 C HN 1.139 nan 8.230 nan 0.000 0.463 246 E N 0.888 121.019 120.200 -0.116 0.000 2.224 246 E HA 0.629 5.156 4.350 0.296 0.000 0.265 246 E C -1.172 175.336 176.600 -0.152 0.000 0.878 246 E CA -0.605 55.719 56.400 -0.125 0.000 0.759 246 E CB 1.350 30.989 29.700 -0.102 0.000 1.164 246 E HN 0.695 nan 8.360 nan 0.000 0.414 247 I N 6.280 126.742 120.570 -0.180 0.000 2.396 247 I HA 0.039 4.386 4.170 0.296 0.000 0.289 247 I C 1.077 177.087 176.117 -0.178 0.000 1.056 247 I CA -0.033 61.130 61.300 -0.228 0.000 1.365 247 I CB 0.766 38.551 38.000 -0.359 0.000 1.407 247 I HN 0.641 nan 8.210 nan 0.000 0.509 248 L N 4.740 125.884 121.223 -0.131 0.000 2.509 248 L HA 0.012 4.529 4.340 0.296 0.000 0.222 248 L C 1.458 178.306 176.870 -0.036 0.000 1.123 248 L CA 0.581 55.375 54.840 -0.077 0.000 0.856 248 L CB -0.419 41.607 42.059 -0.056 0.000 0.985 248 L HN 0.739 nan 8.230 nan 0.000 0.456 249 T N -2.759 111.783 114.554 -0.020 0.000 3.266 249 T HA 0.277 4.805 4.350 0.296 0.000 0.278 249 T C 0.033 174.801 174.700 0.113 0.000 1.010 249 T CA -0.377 61.781 62.100 0.096 0.000 0.909 249 T CB -0.075 68.935 68.868 0.238 0.000 1.122 249 T HN -0.078 nan 8.240 nan 0.000 0.536 250 L N 2.547 123.732 121.223 -0.064 0.000 2.485 250 L HA 0.398 4.915 4.340 0.296 0.000 0.275 250 L C 0.314 177.224 176.870 0.067 0.000 1.207 250 L CA 0.333 55.142 54.840 -0.053 0.000 0.855 250 L CB 0.387 42.367 42.059 -0.131 0.000 1.114 250 L HN 0.264 nan 8.230 nan 0.000 0.485 251 R N 3.230 123.801 120.500 0.118 0.000 2.902 251 R HA 0.366 4.883 4.340 0.296 0.000 0.258 251 R C 0.696 177.035 176.300 0.065 0.000 1.071 251 R CA -0.955 55.203 56.100 0.096 0.000 1.024 251 R CB 1.074 31.444 30.300 0.115 0.000 1.184 251 R HN 0.515 nan 8.270 nan 0.000 0.492 252 K N 0.982 121.413 120.400 0.052 0.000 2.209 252 K HA -0.136 4.361 4.320 0.296 0.000 0.204 252 K C 0.990 177.615 176.600 0.041 0.000 1.048 252 K CA 1.650 57.959 56.287 0.037 0.000 0.940 252 K CB 0.072 32.592 32.500 0.032 0.000 0.729 252 K HN 0.626 nan 8.250 nan 0.000 0.451 253 D N 0.343 120.775 120.400 0.054 0.000 2.349 253 D HA -0.068 4.749 4.640 0.296 0.000 0.215 253 D C 0.060 176.410 176.300 0.084 0.000 1.016 253 D CA 0.228 54.261 54.000 0.054 0.000 0.870 253 D CB -0.078 40.745 40.800 0.039 0.000 0.917 253 D HN -0.032 nan 8.370 nan 0.000 0.524 254 D N 1.501 121.969 120.400 0.113 0.000 2.443 254 D HA 0.011 4.828 4.640 0.296 0.000 0.239 254 D C 0.711 177.080 176.300 0.114 0.000 1.136 254 D CA 0.717 54.827 54.000 0.184 0.000 0.879 254 D CB 1.381 42.286 40.800 0.176 0.000 1.195 254 D HN 0.171 nan 8.370 nan 0.000 0.443 255 T N 0.135 114.796 114.554 0.179 0.000 3.268 255 T HA 0.467 4.994 4.350 0.296 0.000 0.258 255 T C 0.380 175.005 174.700 -0.125 0.000 0.966 255 T CA -0.556 61.588 62.100 0.073 0.000 0.952 255 T CB -0.269 68.687 68.868 0.146 0.000 1.132 255 T HN 0.318 nan 8.240 nan 0.000 0.536 256 I N 0.844 121.232 120.570 -0.303 0.000 2.722 256 I HA 0.531 4.878 4.170 0.296 0.000 0.295 256 I C -2.838 173.104 176.117 -0.292 0.000 1.161 256 I CA -2.886 58.125 61.300 -0.482 0.000 1.032 256 I CB 2.667 40.035 38.000 -1.053 0.000 1.244 256 I HN -0.016 nan 8.210 nan 0.000 0.421 257 P HA 0.250 nan 4.420 nan 0.000 0.272 257 P C -0.046 177.140 177.300 -0.191 0.000 1.223 257 P CA -0.201 62.793 63.100 -0.177 0.000 0.784 257 P CB 1.083 32.690 31.700 -0.155 0.000 0.923 258 A N 2.515 125.242 122.820 -0.155 0.000 1.898 258 A HA -0.046 4.451 4.320 0.296 0.000 0.216 258 A C 0.786 178.279 177.584 -0.152 0.000 1.181 258 A CA 1.369 53.311 52.037 -0.157 0.000 0.620 258 A CB -0.886 18.042 19.000 -0.119 0.000 0.819 258 A HN 0.524 nan 8.150 nan 0.000 0.442 259 I N 0.136 120.626 120.570 -0.134 0.000 2.330 259 I HA 0.349 4.697 4.170 0.296 0.000 0.289 259 I C -0.660 175.366 176.117 -0.152 0.000 1.001 259 I CA -0.081 61.143 61.300 -0.128 0.000 1.193 259 I CB 1.446 39.384 38.000 -0.103 0.000 1.345 259 I HN 0.092 nan 8.210 nan 0.000 0.461 260 I N 5.557 126.025 120.570 -0.171 0.000 2.337 260 I HA 0.331 4.679 4.170 0.296 0.000 0.285 260 I C -0.171 175.766 176.117 -0.300 0.000 1.041 260 I CA -0.061 61.097 61.300 -0.236 0.000 1.199 260 I CB 0.659 38.527 38.000 -0.220 0.000 1.370 260 I HN 0.507 nan 8.210 nan 0.000 0.470 261 S N 4.983 120.498 115.700 -0.308 0.000 2.509 261 S HA 0.566 5.213 4.470 0.296 0.000 0.297 261 S C -0.369 173.999 174.600 -0.387 0.000 1.118 261 S CA -0.669 57.372 58.200 -0.265 0.000 1.074 261 S CB 1.267 64.387 63.200 -0.134 0.000 1.038 261 S HN 0.455 nan 8.310 nan 0.000 0.498 262 H N 1.337 120.393 119.070 -0.024 0.000 2.960 262 H HA 0.735 5.468 4.556 0.294 0.000 0.302 262 H C -0.797 174.522 175.328 -0.015 0.000 1.515 262 H CA -0.486 55.550 56.048 -0.018 0.000 1.431 262 H CB 1.593 31.347 29.762 -0.013 0.000 1.890 262 H HN 0.852 nan 8.280 nan 0.000 0.762 263 D N 0.000 120.491 120.400 0.152 0.000 6.856 263 D HA 0.000 4.817 4.640 0.296 0.000 0.175 263 D CA 0.000 54.041 54.000 0.069 0.000 0.868 263 D CB 0.000 40.823 40.800 0.039 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683