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 2q92_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 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.018 19.000 0.029 0.000 0.831 3 I N 2.910 123.502 120.570 0.037 0.000 2.664 3 I HA 0.213 4.520 4.170 0.228 0.000 0.284 3 I C 1.088 177.238 176.117 0.054 0.000 1.154 3 I CA 0.554 61.882 61.300 0.046 0.000 1.402 3 I CB 0.353 38.369 38.000 0.027 0.000 1.395 3 I HN 0.677 nan 8.210 nan 0.000 0.545 4 S N 6.559 122.302 115.700 0.072 0.000 2.638 4 S HA 0.717 5.324 4.470 0.228 0.000 0.298 4 S C -0.567 174.084 174.600 0.084 0.000 1.111 4 S CA -0.931 57.313 58.200 0.073 0.000 1.027 4 S CB 2.035 65.282 63.200 0.080 0.000 1.064 4 S HN 0.336 nan 8.310 nan 0.000 0.525 5 I N 1.929 122.543 120.570 0.073 0.000 2.315 5 I HA 0.402 4.709 4.170 0.228 0.000 0.291 5 I C 0.089 176.251 176.117 0.076 0.000 1.006 5 I CA -0.357 60.986 61.300 0.071 0.000 1.265 5 I CB 0.900 38.932 38.000 0.053 0.000 1.387 5 I HN 0.536 nan 8.210 nan 0.000 0.475 6 K N 3.947 124.396 120.400 0.080 0.000 2.326 6 K HA 0.308 4.765 4.320 0.228 0.000 0.275 6 K C 0.419 177.042 176.600 0.039 0.000 1.018 6 K CA -0.168 56.165 56.287 0.077 0.000 0.962 6 K CB 0.416 32.956 32.500 0.066 0.000 0.953 6 K HN 0.748 nan 8.250 nan 0.000 0.475 7 T N 0.092 114.666 114.554 0.034 0.000 2.828 7 T HA 0.210 4.697 4.350 0.228 0.000 0.290 7 T C -1.733 172.954 174.700 -0.021 0.000 1.019 7 T CA -1.682 60.426 62.100 0.013 0.000 1.031 7 T CB 0.885 69.767 68.868 0.022 0.000 1.001 7 T HN 0.263 nan 8.240 nan 0.000 0.531 8 P HA -0.084 nan 4.420 nan 0.000 0.216 8 P C 1.206 178.468 177.300 -0.064 0.000 1.150 8 P CA 1.046 64.123 63.100 -0.038 0.000 0.843 8 P CB 0.064 31.749 31.700 -0.025 0.000 0.787 9 E N -0.602 119.563 120.200 -0.058 0.000 2.047 9 E HA -0.154 4.333 4.350 0.228 0.000 0.191 9 E C 1.779 178.274 176.600 -0.173 0.000 0.987 9 E CA 1.226 57.578 56.400 -0.081 0.000 0.799 9 E CB -1.062 28.614 29.700 -0.038 0.000 0.752 9 E HN 0.264 nan 8.360 nan 0.000 0.449 10 D N 0.264 120.551 120.400 -0.188 0.000 2.117 10 D HA -0.123 4.654 4.640 0.228 0.000 0.197 10 D C 2.034 178.046 176.300 -0.481 0.000 0.987 10 D CA 0.780 54.510 54.000 -0.450 0.000 0.829 10 D CB -0.223 40.487 40.800 -0.151 0.000 0.961 10 D HN 0.181 nan 8.370 nan 0.000 0.460 11 I N 0.731 121.165 120.570 -0.227 0.000 2.208 11 I HA -0.268 4.039 4.170 0.228 0.000 0.245 11 I C 2.389 178.398 176.117 -0.181 0.000 1.097 11 I CA 1.050 62.251 61.300 -0.165 0.000 1.363 11 I CB -0.096 37.851 38.000 -0.088 0.000 1.051 11 I HN -0.074 nan 8.210 nan 0.000 0.413 12 E N 1.538 121.634 120.200 -0.173 0.000 2.110 12 E HA -0.210 4.277 4.350 0.228 0.000 0.193 12 E C 2.022 178.516 176.600 -0.177 0.000 0.988 12 E CA 1.533 57.848 56.400 -0.141 0.000 0.804 12 E CB -0.026 29.609 29.700 -0.108 0.000 0.745 12 E HN 0.301 nan 8.360 nan 0.000 0.458 13 K N -0.571 119.649 120.400 -0.300 0.000 2.148 13 K HA -0.054 4.403 4.320 0.228 0.000 0.204 13 K C 2.012 178.461 176.600 -0.252 0.000 1.050 13 K CA 1.157 57.254 56.287 -0.317 0.000 0.942 13 K CB -0.073 32.083 32.500 -0.573 0.000 0.724 13 K HN 0.211 nan 8.250 nan 0.000 0.446 14 M N 0.567 119.987 119.600 -0.301 0.000 2.175 14 M HA -0.097 4.520 4.480 0.228 0.000 0.264 14 M C 1.907 178.171 176.300 -0.059 0.000 1.063 14 M CA 1.513 56.746 55.300 -0.112 0.000 1.119 14 M CB -0.657 31.891 32.600 -0.087 0.000 1.377 14 M HN 0.107 nan 8.290 nan 0.000 0.415 15 R N -0.516 119.934 120.500 -0.083 0.000 2.081 15 R HA -0.100 4.377 4.340 0.228 0.000 0.235 15 R C 2.222 178.500 176.300 -0.036 0.000 1.131 15 R CA 1.252 57.319 56.100 -0.056 0.000 0.960 15 R CB -0.627 29.636 30.300 -0.062 0.000 0.856 15 R HN 0.226 nan 8.270 nan 0.000 0.436 16 V N 0.995 120.883 119.914 -0.042 0.000 2.307 16 V HA -0.216 4.041 4.120 0.228 0.000 0.245 16 V C 2.490 178.582 176.094 -0.005 0.000 1.045 16 V CA 1.960 64.247 62.300 -0.022 0.000 1.024 16 V CB -0.711 31.096 31.823 -0.026 0.000 0.651 16 V HN 0.388 nan 8.190 nan 0.000 0.449 17 A N 0.552 123.375 122.820 0.005 0.000 1.902 17 A HA -0.082 4.375 4.320 0.228 0.000 0.217 17 A C 2.414 180.012 177.584 0.024 0.000 1.181 17 A CA 1.936 53.985 52.037 0.021 0.000 0.623 17 A CB -1.245 17.792 19.000 0.060 0.000 0.818 17 A HN 0.528 nan 8.150 nan 0.000 0.443 18 G N -0.708 108.107 108.800 0.026 0.000 2.422 18 G HA2 -0.251 3.846 3.960 0.228 0.000 0.218 18 G HA3 -0.251 3.846 3.960 0.228 0.000 0.218 18 G C 1.738 176.660 174.900 0.037 0.000 1.146 18 G CA 1.023 46.144 45.100 0.034 0.000 0.769 18 G HN 0.559 nan 8.290 nan 0.000 0.547 19 R N -0.095 120.418 120.500 0.022 0.000 2.081 19 R HA 0.066 4.543 4.340 0.228 0.000 0.235 19 R C 2.560 178.888 176.300 0.047 0.000 1.131 19 R CA 1.002 57.120 56.100 0.029 0.000 0.960 19 R CB -0.358 29.951 30.300 0.014 0.000 0.856 19 R HN 0.388 nan 8.270 nan 0.000 0.436 20 L N 0.278 121.522 121.223 0.035 0.000 2.046 20 L HA -0.158 4.319 4.340 0.228 0.000 0.208 20 L C 2.744 179.654 176.870 0.068 0.000 1.077 20 L CA 1.382 56.248 54.840 0.042 0.000 0.747 20 L CB -0.580 41.482 42.059 0.005 0.000 0.896 20 L HN 0.330 nan 8.230 nan 0.000 0.432 21 A N 0.030 122.882 122.820 0.052 0.000 1.877 21 A HA -0.187 4.270 4.320 0.228 0.000 0.216 21 A C 2.529 180.164 177.584 0.084 0.000 1.186 21 A CA 1.795 53.867 52.037 0.058 0.000 0.620 21 A CB -0.756 18.272 19.000 0.046 0.000 0.822 21 A HN 0.406 nan 8.150 nan 0.000 0.443 22 A N -0.144 122.731 122.820 0.091 0.000 1.933 22 A HA -0.168 4.289 4.320 0.228 0.000 0.218 22 A C 1.851 179.498 177.584 0.106 0.000 1.175 22 A CA 1.603 53.703 52.037 0.105 0.000 0.628 22 A CB -0.517 18.548 19.000 0.108 0.000 0.814 22 A HN 0.659 nan 8.150 nan 0.000 0.444 23 E N -0.337 119.933 120.200 0.116 0.000 2.347 23 E HA -0.051 4.436 4.350 0.228 0.000 0.196 23 E C 1.754 178.448 176.600 0.156 0.000 1.008 23 E CA 0.808 57.294 56.400 0.144 0.000 0.852 23 E CB -0.132 29.677 29.700 0.181 0.000 0.783 23 E HN 0.446 nan 8.360 nan 0.000 0.505 24 V N 1.266 121.277 119.914 0.163 0.000 2.379 24 V HA -0.211 4.046 4.120 0.228 0.000 0.245 24 V C 2.187 178.312 176.094 0.050 0.000 1.044 24 V CA 1.266 63.635 62.300 0.116 0.000 1.036 24 V CB -0.306 31.596 31.823 0.130 0.000 0.664 24 V HN 0.284 nan 8.190 nan 0.000 0.453 25 L N -0.371 120.915 121.223 0.105 0.000 2.093 25 L HA -0.150 4.327 4.340 0.228 0.000 0.208 25 L C 2.569 179.549 176.870 0.184 0.000 1.085 25 L CA 1.525 56.473 54.840 0.181 0.000 0.755 25 L CB -0.540 41.614 42.059 0.159 0.000 0.904 25 L HN 0.396 nan 8.230 nan 0.000 0.435 26 E N -0.315 119.949 120.200 0.107 0.000 2.072 26 E HA -0.239 4.248 4.350 0.228 0.000 0.191 26 E C 2.204 178.832 176.600 0.048 0.000 0.985 26 E CA 1.034 57.486 56.400 0.087 0.000 0.801 26 E CB -0.120 29.620 29.700 0.066 0.000 0.750 26 E HN 0.348 nan 8.360 nan 0.000 0.452 27 M N 0.965 120.539 119.600 -0.043 0.000 2.117 27 M HA -0.130 4.487 4.480 0.228 0.000 0.262 27 M C 2.124 178.417 176.300 -0.012 0.000 1.065 27 M CA 1.322 56.529 55.300 -0.155 0.000 1.114 27 M CB -0.219 32.013 32.600 -0.614 0.000 1.361 27 M HN 0.122 nan 8.290 nan 0.000 0.408 28 I N 1.020 121.590 120.570 -0.000 0.000 2.928 28 I HA -0.137 4.170 4.170 0.228 0.000 0.266 28 I C 2.214 178.385 176.117 0.090 0.000 1.234 28 I CA 0.861 62.193 61.300 0.054 0.000 1.483 28 I CB -0.554 37.386 38.000 -0.101 0.000 1.097 28 I HN 0.336 nan 8.210 nan 0.000 0.455 29 E N 1.256 121.541 120.200 0.142 0.000 2.086 29 E HA -0.252 4.235 4.350 0.228 0.000 0.205 29 E C -0.444 176.194 176.600 0.064 0.000 1.027 29 E CA 2.304 58.830 56.400 0.211 0.000 0.830 29 E CB -1.365 28.497 29.700 0.270 0.000 0.751 29 E HN 0.338 nan 8.360 nan 0.000 0.456 30 P HA -0.106 nan 4.420 nan 0.000 0.220 30 P C 0.696 177.855 177.300 -0.234 0.000 1.148 30 P CA 1.111 64.115 63.100 -0.159 0.000 0.803 30 P CB -0.261 31.267 31.700 -0.287 0.000 0.782 31 Y N -1.457 118.786 120.300 -0.095 0.000 2.519 31 Y HA 0.009 4.697 4.550 0.229 0.000 0.287 31 Y C 1.105 176.923 175.900 -0.136 0.000 1.128 31 Y CA 0.096 58.131 58.100 -0.109 0.000 1.282 31 Y CB -0.573 37.812 38.460 -0.125 0.000 1.027 31 Y HN -0.320 nan 8.280 nan 0.000 0.551 32 V N 3.766 123.648 119.914 -0.052 0.000 2.157 32 V HA 0.050 4.307 4.120 0.228 0.000 0.241 32 V C -0.073 175.989 176.094 -0.055 0.000 1.349 32 V CA -0.119 62.099 62.300 -0.136 0.000 1.319 32 V CB -1.630 29.983 31.823 -0.351 0.000 1.421 32 V HN 0.235 nan 8.190 nan 0.000 0.501 33 K N 3.270 123.650 120.400 -0.034 0.000 2.444 33 K HA 0.766 5.223 4.320 0.228 0.000 0.252 33 K C -3.248 173.344 176.600 -0.014 0.000 0.993 33 K CA -2.540 53.736 56.287 -0.019 0.000 0.847 33 K CB 1.569 34.055 32.500 -0.024 0.000 1.340 33 K HN -0.010 nan 8.250 nan 0.000 0.446 34 P HA 0.014 nan 4.420 nan 0.000 0.264 34 P C 0.463 177.759 177.300 -0.007 0.000 1.193 34 P CA 1.287 64.383 63.100 -0.006 0.000 0.763 34 P CB 0.605 32.303 31.700 -0.003 0.000 0.810 35 G N 1.399 110.196 108.800 -0.007 0.000 2.232 35 G HA2 -0.214 3.883 3.960 0.228 0.000 0.226 35 G HA3 -0.214 3.883 3.960 0.228 0.000 0.226 35 G C 0.118 175.015 174.900 -0.005 0.000 0.996 35 G CA -0.034 45.063 45.100 -0.005 0.000 0.626 35 G HN 0.668 nan 8.290 nan 0.000 0.509 36 V N 2.357 122.266 119.914 -0.007 0.000 2.732 36 V HA 0.702 4.959 4.120 0.228 0.000 0.297 36 V C 0.906 176.988 176.094 -0.019 0.000 1.060 36 V CA 0.587 62.882 62.300 -0.007 0.000 1.038 36 V CB 1.646 33.468 31.823 -0.001 0.000 1.003 36 V HN 1.309 nan 8.190 nan 0.000 0.481 37 S N 2.871 118.558 115.700 -0.022 0.000 2.578 37 S HA 0.247 4.854 4.470 0.228 0.000 0.283 37 S C 1.168 175.745 174.600 -0.039 0.000 1.195 37 S CA 0.134 58.318 58.200 -0.026 0.000 1.050 37 S CB 1.378 64.564 63.200 -0.023 0.000 1.012 37 S HN 1.109 nan 8.310 nan 0.000 0.511 38 T N 0.093 114.624 114.554 -0.037 0.000 2.881 38 T HA 0.009 4.496 4.350 0.228 0.000 0.270 38 T C 1.889 176.560 174.700 -0.047 0.000 1.068 38 T CA 1.144 63.217 62.100 -0.045 0.000 1.131 38 T CB -1.168 67.684 68.868 -0.028 0.000 0.871 38 T HN 0.827 nan 8.240 nan 0.000 0.479 39 G N 1.377 110.152 108.800 -0.041 0.000 2.433 39 G HA2 -0.214 3.883 3.960 0.228 0.000 0.216 39 G HA3 -0.214 3.883 3.960 0.228 0.000 0.216 39 G C 1.413 176.279 174.900 -0.057 0.000 1.186 39 G CA 0.861 45.934 45.100 -0.045 0.000 0.779 39 G HN 0.653 nan 8.290 nan 0.000 0.543 40 E N 0.048 120.213 120.200 -0.058 0.000 2.110 40 E HA -0.049 4.438 4.350 0.228 0.000 0.193 40 E C 2.506 179.037 176.600 -0.115 0.000 0.988 40 E CA 0.451 56.806 56.400 -0.074 0.000 0.804 40 E CB -0.221 29.444 29.700 -0.058 0.000 0.745 40 E HN 0.453 nan 8.360 nan 0.000 0.458 41 L N 0.687 121.842 121.223 -0.114 0.000 2.042 41 L HA -0.208 4.269 4.340 0.228 0.000 0.210 41 L C 2.370 179.154 176.870 -0.142 0.000 1.076 41 L CA 1.779 56.525 54.840 -0.156 0.000 0.749 41 L CB -0.489 41.487 42.059 -0.138 0.000 0.893 41 L HN 0.289 nan 8.230 nan 0.000 0.432 42 D N -0.040 120.303 120.400 -0.094 0.000 2.097 42 D HA -0.188 4.589 4.640 0.228 0.000 0.195 42 D C 2.286 178.543 176.300 -0.073 0.000 0.989 42 D CA 1.232 55.192 54.000 -0.066 0.000 0.827 42 D CB 0.144 40.918 40.800 -0.043 0.000 0.966 42 D HN 0.094 nan 8.370 nan 0.000 0.456 43 R N -0.064 120.388 120.500 -0.080 0.000 2.105 43 R HA -0.055 4.422 4.340 0.228 0.000 0.239 43 R C 2.524 178.766 176.300 -0.096 0.000 1.135 43 R CA 1.232 57.287 56.100 -0.075 0.000 0.967 43 R CB -0.352 29.906 30.300 -0.070 0.000 0.861 43 R HN 0.358 nan 8.270 nan 0.000 0.442 44 I N -0.026 120.450 120.570 -0.158 0.000 2.226 44 I HA -0.341 3.966 4.170 0.228 0.000 0.245 44 I C 2.280 178.304 176.117 -0.155 0.000 1.100 44 I CA 0.997 62.157 61.300 -0.232 0.000 1.374 44 I CB -0.319 37.395 38.000 -0.475 0.000 1.057 44 I HN 0.284 nan 8.210 nan 0.000 0.413 45 C N 0.236 119.462 119.300 -0.124 0.000 2.446 45 C HA -0.151 4.446 4.460 0.228 0.000 0.277 45 C C 2.708 177.708 174.990 0.017 0.000 1.275 45 C CA 0.974 59.966 59.018 -0.044 0.000 1.727 45 C CB -1.415 26.299 27.740 -0.043 0.000 2.010 45 C HN 0.556 nan 8.230 nan 0.000 0.486 46 N N 0.733 119.426 118.700 -0.013 0.000 2.142 46 N HA -0.142 4.734 4.740 0.228 0.000 0.186 46 N C 1.128 176.634 175.510 -0.006 0.000 1.023 46 N CA 1.302 54.347 53.050 -0.008 0.000 0.852 46 N CB -0.250 38.226 38.487 -0.019 0.000 0.998 46 N HN 0.476 nan 8.380 nan 0.000 0.424 47 D N -0.051 120.344 120.400 -0.008 0.000 2.123 47 D HA -0.183 4.594 4.640 0.228 0.000 0.196 47 D C 1.634 177.943 176.300 0.015 0.000 0.992 47 D CA 0.885 54.881 54.000 -0.007 0.000 0.833 47 D CB -0.493 40.299 40.800 -0.013 0.000 0.954 47 D HN 0.366 nan 8.370 nan 0.000 0.455 48 Y N 1.298 121.542 120.300 -0.093 0.000 2.145 48 Y HA -0.132 4.554 4.550 0.226 0.000 0.286 48 Y C 2.294 178.135 175.900 -0.098 0.000 1.145 48 Y CA 1.098 59.144 58.100 -0.091 0.000 1.148 48 Y CB -0.402 38.012 38.460 -0.077 0.000 0.981 48 Y HN -0.101 nan 8.280 nan 0.000 0.507 49 I N -1.258 119.298 120.570 -0.023 0.000 2.179 49 I HA -0.327 3.980 4.170 0.228 0.000 0.242 49 I C 2.154 178.174 176.117 -0.162 0.000 1.088 49 I CA 1.440 62.677 61.300 -0.106 0.000 1.357 49 I CB -0.544 37.439 38.000 -0.028 0.000 1.051 49 I HN 0.071 nan 8.210 nan 0.000 0.409 50 V N 0.993 120.838 119.914 -0.116 0.000 2.255 50 V HA -0.198 4.059 4.120 0.228 0.000 0.243 50 V C 2.057 178.044 176.094 -0.178 0.000 1.038 50 V CA 1.883 64.122 62.300 -0.102 0.000 1.008 50 V CB -0.788 31.004 31.823 -0.051 0.000 0.645 50 V HN 0.424 nan 8.190 nan 0.000 0.449 51 N N -0.220 118.361 118.700 -0.198 0.000 2.250 51 N HA -0.089 4.788 4.740 0.228 0.000 0.181 51 N C 1.784 176.981 175.510 -0.522 0.000 1.017 51 N CA 1.034 53.934 53.050 -0.250 0.000 0.866 51 N CB -0.053 38.364 38.487 -0.117 0.000 0.985 51 N HN 0.488 nan 8.380 nan 0.000 0.429 52 E N 0.876 120.754 120.200 -0.537 0.000 2.132 52 E HA 0.077 4.564 4.350 0.228 0.000 0.193 52 E C 1.696 177.887 176.600 -0.682 0.000 0.951 52 E CA 0.448 56.482 56.400 -0.610 0.000 0.843 52 E CB -0.084 29.236 29.700 -0.632 0.000 0.807 52 E HN 0.425 nan 8.360 nan 0.000 0.467 53 Q N 0.046 119.467 119.800 -0.631 0.000 2.389 53 Q HA 0.001 4.478 4.340 0.228 0.000 0.204 53 Q C -0.391 175.493 176.000 -0.192 0.000 0.944 53 Q CA 0.160 55.736 55.803 -0.378 0.000 0.908 53 Q CB 0.158 28.708 28.738 -0.314 0.000 1.002 53 Q HN 0.330 nan 8.270 nan 0.000 0.493 54 H N -1.169 117.820 119.070 -0.136 0.000 2.692 54 H HA -0.163 4.530 4.556 0.227 0.000 0.316 54 H C -0.271 175.010 175.328 -0.078 0.000 1.176 54 H CA 0.845 56.839 56.048 -0.089 0.000 1.142 54 H CB -1.657 28.062 29.762 -0.072 0.000 1.475 54 H HN 0.420 nan 8.280 nan 0.000 0.423 55 A N -0.575 122.229 122.820 -0.027 0.000 2.470 55 A HA 0.872 5.329 4.320 0.228 0.000 0.271 55 A C -0.301 177.252 177.584 -0.051 0.000 1.269 55 A CA -0.107 51.906 52.037 -0.040 0.000 0.828 55 A CB 2.044 21.007 19.000 -0.062 0.000 1.374 55 A HN 0.103 nan 8.150 nan 0.000 0.454 56 V N -0.078 119.795 119.914 -0.069 0.000 2.971 56 V HA 0.554 4.811 4.120 0.228 0.000 0.309 56 V C 0.233 176.274 176.094 -0.088 0.000 1.130 56 V CA -0.499 61.763 62.300 -0.065 0.000 0.964 56 V CB 1.883 33.674 31.823 -0.054 0.000 1.029 56 V HN 1.048 nan 8.190 nan 0.000 0.427 57 S N 2.340 118.002 115.700 -0.063 0.000 2.549 57 S HA 0.447 5.054 4.470 0.228 0.000 0.279 57 S C 1.136 175.680 174.600 -0.093 0.000 1.321 57 S CA 0.273 58.428 58.200 -0.075 0.000 1.054 57 S CB 1.389 64.571 63.200 -0.029 0.000 0.899 57 S HN 1.160 nan 8.310 nan 0.000 0.497 58 A N 3.773 126.480 122.820 -0.188 0.000 2.132 58 A HA 0.113 4.570 4.320 0.228 0.000 0.213 58 A C 2.056 179.581 177.584 -0.099 0.000 1.154 58 A CA 0.519 52.426 52.037 -0.216 0.000 0.753 58 A CB -0.860 17.850 19.000 -0.484 0.000 0.826 58 A HN 0.925 nan 8.150 nan 0.000 0.469 59 C N -1.196 118.065 119.300 -0.064 0.000 2.486 59 C HA 0.139 4.736 4.460 0.228 0.000 0.279 59 C C 1.210 176.346 174.990 0.243 0.000 1.302 59 C CA -0.349 58.725 59.018 0.094 0.000 1.720 59 C CB -1.440 26.277 27.740 -0.038 0.000 2.030 59 C HN 0.572 nan 8.230 nan 0.000 0.490 60 L N 2.067 123.397 121.223 0.178 0.000 2.791 60 L HA 0.329 4.805 4.340 0.228 0.000 0.276 60 L C 1.194 178.164 176.870 0.166 0.000 1.136 60 L CA 1.616 56.550 54.840 0.157 0.000 1.008 60 L CB -0.658 41.445 42.059 0.073 0.000 1.348 60 L HN 0.598 nan 8.230 nan 0.000 0.476 61 G N 3.008 111.918 108.800 0.183 0.000 2.213 61 G HA2 -0.347 3.750 3.960 0.228 0.000 0.236 61 G HA3 -0.347 3.750 3.960 0.228 0.000 0.236 61 G C 0.126 175.194 174.900 0.280 0.000 0.991 61 G CA 0.091 45.301 45.100 0.183 0.000 0.629 61 G HN 0.652 nan 8.290 nan 0.000 0.517 62 Y N 2.313 122.755 120.300 0.236 0.000 2.677 62 Y HA 0.369 5.033 4.550 0.189 0.000 0.335 62 Y C 1.457 177.632 175.900 0.457 0.000 1.162 62 Y CA 0.869 59.173 58.100 0.339 0.000 1.483 62 Y CB -0.206 38.470 38.460 0.360 0.000 1.209 62 Y HN 0.470 nan 8.280 nan 0.000 0.528 63 H N 2.774 121.743 119.070 -0.167 0.000 2.921 63 H HA -0.210 4.482 4.556 0.226 0.000 0.281 63 H C 1.314 176.825 175.328 0.304 0.000 1.165 63 H CA 1.242 57.280 56.048 -0.017 0.000 1.151 63 H CB -1.328 28.427 29.762 -0.012 0.000 1.311 63 H HN 1.035 nan 8.280 nan 0.000 0.361 64 G N -1.747 107.265 108.800 0.354 0.000 2.157 64 G HA2 -0.353 3.744 3.960 0.228 0.000 0.239 64 G HA3 -0.353 3.744 3.960 0.228 0.000 0.239 64 G C 0.094 175.190 174.900 0.327 0.000 0.982 64 G CA -0.067 45.247 45.100 0.357 0.000 0.650 64 G HN 0.641 nan 8.290 nan 0.000 0.527 65 Y N 2.858 123.147 120.300 -0.018 0.000 2.721 65 Y HA 0.329 5.021 4.550 0.238 0.000 0.329 65 Y C -0.195 175.543 175.900 -0.271 0.000 1.211 65 Y CA -0.572 57.170 58.100 -0.597 0.000 1.512 65 Y CB 1.041 39.120 38.460 -0.634 0.000 1.249 65 Y HN 0.086 nan 8.280 nan 0.000 0.549 66 P HA -0.072 nan 4.420 nan 0.000 0.225 66 P C -0.296 176.731 177.300 -0.455 0.000 1.156 66 P CA 1.201 63.998 63.100 -0.505 0.000 0.787 66 P CB 0.624 32.072 31.700 -0.422 0.000 0.802 67 K N -0.861 119.108 120.400 -0.718 0.000 2.303 67 K HA 0.390 4.847 4.320 0.228 0.000 0.233 67 K C 1.309 177.975 176.600 0.110 0.000 1.046 67 K CA -0.668 55.482 56.287 -0.229 0.000 0.895 67 K CB 0.728 33.109 32.500 -0.198 0.000 1.220 67 K HN -0.252 nan 8.250 nan 0.000 0.470 68 S N -0.286 115.467 115.700 0.089 0.000 2.458 68 S HA 0.025 4.632 4.470 0.228 0.000 0.223 68 S C 0.817 175.472 174.600 0.091 0.000 1.019 68 S CA -0.001 58.250 58.200 0.084 0.000 0.937 68 S CB 0.130 63.343 63.200 0.022 0.000 0.788 68 S HN 0.476 nan 8.310 nan 0.000 0.511 69 V N -1.913 118.071 119.914 0.117 0.000 3.078 69 V HA 0.642 4.899 4.120 0.228 0.000 0.311 69 V C -0.852 175.303 176.094 0.102 0.000 1.138 69 V CA -1.451 60.886 62.300 0.061 0.000 1.007 69 V CB 1.161 32.997 31.823 0.022 0.000 1.045 69 V HN 0.078 nan 8.190 nan 0.000 0.432 70 C N 2.881 122.184 119.300 0.005 0.000 2.330 70 C HA 0.750 5.347 4.460 0.228 0.000 0.344 70 C C 0.071 175.085 174.990 0.040 0.000 1.273 70 C CA -0.270 58.761 59.018 0.023 0.000 1.879 70 C CB -0.373 27.323 27.740 -0.074 0.000 2.376 70 C HN 0.750 nan 8.230 nan 0.000 0.534 71 I N 3.180 123.786 120.570 0.060 0.000 2.439 71 I HA 0.293 4.600 4.170 0.228 0.000 0.285 71 I C -0.311 175.823 176.117 0.028 0.000 1.021 71 I CA 0.283 61.597 61.300 0.024 0.000 1.091 71 I CB 1.397 39.397 38.000 0.001 0.000 1.242 71 I HN 0.578 nan 8.210 nan 0.000 0.439 72 S N 7.059 122.765 115.700 0.011 0.000 2.478 72 S HA 0.658 5.265 4.470 0.228 0.000 0.312 72 S C -0.372 174.224 174.600 -0.007 0.000 1.094 72 S CA -0.535 57.667 58.200 0.004 0.000 1.081 72 S CB 1.650 64.840 63.200 -0.017 0.000 1.007 72 S HN 0.357 nan 8.310 nan 0.000 0.475 73 I N 3.279 123.847 120.570 -0.002 0.000 2.404 73 I HA 0.351 4.658 4.170 0.228 0.000 0.293 73 I C 0.581 176.693 176.117 -0.009 0.000 0.992 73 I CA -0.674 60.623 61.300 -0.005 0.000 1.149 73 I CB 1.179 39.178 38.000 -0.001 0.000 1.315 73 I HN 0.589 nan 8.210 nan 0.000 0.446 74 N N 4.195 122.887 118.700 -0.014 0.000 1.866 74 N HA -0.319 4.558 4.740 0.228 0.000 0.151 74 N C 1.350 176.846 175.510 -0.023 0.000 0.464 74 N CA 2.267 55.307 53.050 -0.017 0.000 1.302 74 N CB -0.744 37.738 38.487 -0.008 0.000 1.343 74 N HN 0.840 nan 8.380 nan 0.000 0.418 75 E N 2.619 122.812 120.200 -0.013 0.000 2.427 75 E HA 0.027 4.514 4.350 0.228 0.000 0.196 75 E C 0.345 176.939 176.600 -0.010 0.000 1.028 75 E CA 0.380 56.773 56.400 -0.012 0.000 0.864 75 E CB -0.271 29.428 29.700 -0.002 0.000 0.813 75 E HN 0.378 nan 8.360 nan 0.000 0.514 76 V N 2.476 122.385 119.914 -0.008 0.000 2.479 76 V HA -0.042 4.215 4.120 0.228 0.000 0.281 76 V C 1.644 177.718 176.094 -0.033 0.000 1.031 76 V CA -0.133 62.164 62.300 -0.006 0.000 1.038 76 V CB 1.366 33.194 31.823 0.009 0.000 0.981 76 V HN 0.015 nan 8.190 nan 0.000 0.478 77 V N 4.134 124.019 119.914 -0.049 0.000 2.346 77 V HA -0.031 4.225 4.120 0.228 0.000 0.244 77 V C 0.820 176.818 176.094 -0.159 0.000 1.037 77 V CA 1.545 63.791 62.300 -0.090 0.000 1.029 77 V CB 0.037 31.813 31.823 -0.078 0.000 0.663 77 V HN 1.089 nan 8.190 nan 0.000 0.454 78 C N -3.126 116.049 119.300 -0.208 0.000 3.259 78 C HA 0.536 5.133 4.460 0.228 0.000 0.344 78 C C 0.316 175.222 174.990 -0.140 0.000 1.401 78 C CA -0.592 58.255 59.018 -0.285 0.000 1.219 78 C CB 0.735 28.080 27.740 -0.658 0.000 1.521 78 C HN 0.705 nan 8.230 nan 0.000 0.455 79 H N -0.729 118.308 119.070 -0.055 0.000 2.899 79 H HA -0.132 4.556 4.556 0.220 0.000 0.282 79 H C 0.955 176.376 175.328 0.155 0.000 1.198 79 H CA 0.492 56.568 56.048 0.048 0.000 1.140 79 H CB -1.339 28.547 29.762 0.207 0.000 1.317 79 H HN 1.240 nan 8.280 nan 0.000 0.375 80 G N 0.959 109.874 108.800 0.192 0.000 2.340 80 G HA2 0.355 4.452 3.960 0.228 0.000 0.245 80 G HA3 0.355 4.452 3.960 0.228 0.000 0.245 80 G C 0.305 175.319 174.900 0.191 0.000 1.294 80 G CA -0.353 44.842 45.100 0.159 0.000 0.896 80 G HN 0.341 nan 8.290 nan 0.000 0.522 81 I N 4.038 124.699 120.570 0.152 0.000 2.325 81 I HA 0.153 4.460 4.170 0.228 0.000 0.291 81 I C -1.890 174.236 176.117 0.015 0.000 1.019 81 I CA -1.847 59.491 61.300 0.062 0.000 1.302 81 I CB 1.799 39.773 38.000 -0.043 0.000 1.401 81 I HN 0.252 nan 8.210 nan 0.000 0.485 82 P HA -0.052 nan 4.420 nan 0.000 0.262 82 P C -0.895 176.384 177.300 -0.036 0.000 1.182 82 P CA 0.426 63.516 63.100 -0.017 0.000 0.761 82 P CB 0.420 32.105 31.700 -0.025 0.000 0.795 83 D N 2.260 122.646 120.400 -0.024 0.000 2.787 83 D HA 0.106 4.883 4.640 0.228 0.000 0.246 83 D C 0.094 176.381 176.300 -0.022 0.000 1.150 83 D CA -0.396 53.591 54.000 -0.023 0.000 0.864 83 D CB 1.433 42.227 40.800 -0.009 0.000 1.481 83 D HN 0.090 nan 8.370 nan 0.000 0.509 84 D N 2.018 122.404 120.400 -0.024 0.000 2.263 84 D HA -0.035 4.742 4.640 0.228 0.000 0.208 84 D C 1.267 177.558 176.300 -0.015 0.000 0.971 84 D CA 0.872 54.859 54.000 -0.022 0.000 0.867 84 D CB 0.229 41.016 40.800 -0.021 0.000 0.929 84 D HN 0.423 nan 8.370 nan 0.000 0.492 85 A N -0.475 122.339 122.820 -0.011 0.000 2.423 85 A HA 0.177 4.634 4.320 0.228 0.000 0.246 85 A C 0.726 178.307 177.584 -0.005 0.000 1.278 85 A CA -0.201 51.832 52.037 -0.007 0.000 0.903 85 A CB 0.092 19.089 19.000 -0.004 0.000 0.997 85 A HN -0.107 nan 8.150 nan 0.000 0.510 86 K N 1.431 121.827 120.400 -0.007 0.000 2.389 86 K HA 0.498 4.955 4.320 0.228 0.000 0.261 86 K C -1.026 175.568 176.600 -0.010 0.000 1.014 86 K CA -0.403 55.880 56.287 -0.006 0.000 0.920 86 K CB 0.296 32.794 32.500 -0.003 0.000 1.149 86 K HN 0.073 nan 8.250 nan 0.000 0.444 87 L N 5.344 126.563 121.223 -0.008 0.000 2.309 87 L HA 0.460 4.937 4.340 0.228 0.000 0.282 87 L C 0.223 177.087 176.870 -0.010 0.000 1.036 87 L CA -0.800 54.034 54.840 -0.010 0.000 0.806 87 L CB 0.802 42.857 42.059 -0.007 0.000 1.220 87 L HN 0.591 nan 8.230 nan 0.000 0.429 88 L N 3.483 124.697 121.223 -0.015 0.000 2.439 88 L HA 0.291 4.768 4.340 0.228 0.000 0.269 88 L C 0.574 177.440 176.870 -0.007 0.000 1.179 88 L CA -0.100 54.731 54.840 -0.014 0.000 0.828 88 L CB 0.432 42.477 42.059 -0.023 0.000 1.106 88 L HN 0.701 nan 8.230 nan 0.000 0.467 89 K N 0.177 120.576 120.400 -0.003 0.000 2.443 89 K HA 0.385 4.842 4.320 0.228 0.000 0.251 89 K C -1.213 175.390 176.600 0.004 0.000 0.972 89 K CA -1.040 55.247 56.287 0.000 0.000 0.833 89 K CB 1.748 34.249 32.500 0.001 0.000 1.317 89 K HN 0.326 nan 8.250 nan 0.000 0.441 90 D N -0.076 120.327 120.400 0.005 0.000 2.525 90 D HA 0.161 4.938 4.640 0.228 0.000 0.235 90 D C 1.125 177.431 176.300 0.010 0.000 1.137 90 D CA 2.702 56.707 54.000 0.008 0.000 0.868 90 D CB 0.226 41.030 40.800 0.007 0.000 1.180 90 D HN 0.796 nan 8.370 nan 0.000 0.465 91 G N 2.853 111.661 108.800 0.014 0.000 2.253 91 G HA2 -0.273 3.824 3.960 0.228 0.000 0.251 91 G HA3 -0.273 3.824 3.960 0.228 0.000 0.251 91 G C 0.168 175.077 174.900 0.014 0.000 0.998 91 G CA 0.145 45.254 45.100 0.014 0.000 0.621 91 G HN 0.636 nan 8.290 nan 0.000 0.524 92 D N 1.022 121.429 120.400 0.013 0.000 2.399 92 D HA 0.482 5.258 4.640 0.228 0.000 0.241 92 D C 1.134 177.446 176.300 0.019 0.000 1.133 92 D CA 0.495 54.502 54.000 0.012 0.000 0.890 92 D CB 0.736 41.541 40.800 0.008 0.000 1.201 92 D HN 0.810 nan 8.370 nan 0.000 0.432 93 I N -1.302 119.276 120.570 0.012 0.000 2.433 93 I HA 0.626 4.933 4.170 0.228 0.000 0.292 93 I C -1.004 175.122 176.117 0.014 0.000 1.001 93 I CA -0.873 60.436 61.300 0.016 0.000 1.119 93 I CB 1.731 39.727 38.000 -0.006 0.000 1.289 93 I HN -0.101 nan 8.210 nan 0.000 0.438 94 V N 5.354 125.296 119.914 0.047 0.000 2.638 94 V HA 0.421 4.678 4.120 0.228 0.000 0.306 94 V C -0.455 175.692 176.094 0.089 0.000 1.052 94 V CA -0.589 61.739 62.300 0.046 0.000 0.885 94 V CB 1.788 33.627 31.823 0.026 0.000 0.999 94 V HN 0.883 nan 8.190 nan 0.000 0.424 95 N N 4.276 122.989 118.700 0.022 0.000 2.430 95 N HA 0.572 5.449 4.740 0.228 0.000 0.292 95 N C -1.374 174.165 175.510 0.048 0.000 1.051 95 N CA -0.364 52.688 53.050 0.003 0.000 0.917 95 N CB 1.671 40.106 38.487 -0.087 0.000 1.164 95 N HN 0.668 nan 8.380 nan 0.000 0.484 96 I N 2.004 122.644 120.570 0.118 0.000 2.418 96 I HA 0.176 4.483 4.170 0.228 0.000 0.287 96 I C -0.706 175.449 176.117 0.064 0.000 1.008 96 I CA -0.797 60.554 61.300 0.086 0.000 1.104 96 I CB 1.800 39.858 38.000 0.097 0.000 1.264 96 I HN 0.362 nan 8.210 nan 0.000 0.438 97 D N 6.368 126.784 120.400 0.028 0.000 2.344 97 D HA 0.502 5.279 4.640 0.228 0.000 0.239 97 D C -1.035 175.278 176.300 0.022 0.000 1.064 97 D CA -0.198 53.816 54.000 0.023 0.000 0.829 97 D CB 2.056 42.869 40.800 0.022 0.000 1.129 97 D HN 0.086 nan 8.370 nan 0.000 0.506 98 V N 2.853 122.784 119.914 0.028 0.000 2.628 98 V HA 0.643 4.900 4.120 0.228 0.000 0.306 98 V C 0.047 176.134 176.094 -0.012 0.000 1.045 98 V CA -0.584 61.722 62.300 0.009 0.000 0.905 98 V CB 2.223 34.063 31.823 0.027 0.000 0.997 98 V HN 0.628 nan 8.190 nan 0.000 0.436 99 T N 3.233 117.737 114.554 -0.084 0.000 3.031 99 T HA 0.540 5.027 4.350 0.228 0.000 0.305 99 T C -0.638 173.936 174.700 -0.209 0.000 0.985 99 T CA -0.428 61.557 62.100 -0.190 0.000 1.008 99 T CB 1.508 70.079 68.868 -0.496 0.000 1.005 99 T HN 0.781 nan 8.240 nan 0.000 0.444 100 V N 1.568 121.389 119.914 -0.155 0.000 2.919 100 V HA 0.822 5.079 4.120 0.228 0.000 0.316 100 V C -0.762 175.191 176.094 -0.234 0.000 1.077 100 V CA -1.115 61.091 62.300 -0.156 0.000 0.977 100 V CB 1.724 33.498 31.823 -0.081 0.000 1.039 100 V HN 0.840 nan 8.190 nan 0.000 0.441 101 I N 2.302 122.710 120.570 -0.269 0.000 2.436 101 I HA 0.690 4.997 4.170 0.228 0.000 0.289 101 I C -0.585 175.430 176.117 -0.170 0.000 1.010 101 I CA -0.611 60.468 61.300 -0.369 0.000 1.098 101 I CB 1.956 39.658 38.000 -0.497 0.000 1.266 101 I HN 0.680 nan 8.210 nan 0.000 0.434 102 K N 4.671 125.015 120.400 -0.093 0.000 2.541 102 K HA 0.302 4.759 4.320 0.228 0.000 0.250 102 K C -0.506 176.123 176.600 0.048 0.000 0.950 102 K CA -0.329 55.947 56.287 -0.019 0.000 0.805 102 K CB 0.961 33.457 32.500 -0.006 0.000 1.166 102 K HN 0.509 nan 8.250 nan 0.000 0.430 103 D N 3.685 124.110 120.400 0.043 0.000 2.708 103 D HA -0.188 4.589 4.640 0.228 0.000 0.236 103 D C 0.713 177.112 176.300 0.165 0.000 1.146 103 D CA 2.529 56.584 54.000 0.092 0.000 0.662 103 D CB -1.059 39.804 40.800 0.104 0.000 1.059 103 D HN 1.007 nan 8.370 nan 0.000 0.428 104 G N -1.882 106.941 108.800 0.037 0.000 2.234 104 G HA2 -0.306 3.791 3.960 0.228 0.000 0.260 104 G HA3 -0.306 3.791 3.960 0.228 0.000 0.260 104 G C 0.304 175.054 174.900 -0.251 0.000 0.987 104 G CA 0.331 45.374 45.100 -0.094 0.000 0.625 104 G HN 0.455 nan 8.290 nan 0.000 0.532 105 F N 0.570 120.502 119.950 -0.030 0.000 2.507 105 F HA 0.762 5.425 4.527 0.227 0.000 0.327 105 F C 0.639 176.405 175.800 -0.058 0.000 1.068 105 F CA -1.035 56.988 58.000 0.037 0.000 0.965 105 F CB 1.387 40.416 39.000 0.048 0.000 1.192 105 F HN 0.038 nan 8.300 nan 0.000 0.476 106 H N -0.280 118.869 119.070 0.133 0.000 2.472 106 H HA 0.623 5.345 4.556 0.277 0.000 0.335 106 H C 0.149 175.501 175.328 0.040 0.000 1.136 106 H CA -0.958 55.097 56.048 0.012 0.000 1.264 106 H CB 1.357 31.077 29.762 -0.070 0.000 1.486 106 H HN 0.742 nan 8.280 nan 0.000 0.517 107 G N 1.157 110.011 108.800 0.091 0.000 2.626 107 G HA2 0.399 4.496 3.960 0.228 0.000 0.304 107 G HA3 0.399 4.496 3.960 0.228 0.000 0.304 107 G C -1.286 173.643 174.900 0.049 0.000 1.385 107 G CA -0.461 44.680 45.100 0.069 0.000 0.957 107 G HN 0.577 nan 8.290 nan 0.000 0.504 108 D N 0.577 121.028 120.400 0.085 0.000 2.593 108 D HA 0.683 5.460 4.640 0.228 0.000 0.251 108 D C -0.603 175.760 176.300 0.105 0.000 1.140 108 D CA -0.181 53.881 54.000 0.103 0.000 0.855 108 D CB 2.171 43.094 40.800 0.206 0.000 1.267 108 D HN 0.375 nan 8.370 nan 0.000 0.532 109 T N 0.967 115.570 114.554 0.081 0.000 2.886 109 T HA 0.640 5.127 4.350 0.228 0.000 0.330 109 T C -1.654 173.053 174.700 0.012 0.000 1.488 109 T CA -0.385 61.744 62.100 0.049 0.000 1.054 109 T CB 0.884 69.798 68.868 0.076 0.000 1.348 109 T HN 0.417 nan 8.240 nan 0.000 0.489 110 S N 2.172 117.841 115.700 -0.052 0.000 2.607 110 S HA 0.929 5.536 4.470 0.228 0.000 0.273 110 S C -1.490 172.991 174.600 -0.198 0.000 1.148 110 S CA -0.841 57.313 58.200 -0.077 0.000 0.833 110 S CB 2.113 65.275 63.200 -0.063 0.000 1.130 110 S HN 1.146 nan 8.310 nan 0.000 0.470 111 K N -0.030 120.201 120.400 -0.283 0.000 2.579 111 K HA 0.619 5.076 4.320 0.228 0.000 0.284 111 K C -1.347 174.840 176.600 -0.687 0.000 0.990 111 K CA -1.088 54.826 56.287 -0.622 0.000 0.880 111 K CB 1.168 33.386 32.500 -0.470 0.000 1.488 111 K HN 0.473 nan 8.250 nan 0.000 0.425 112 M N 1.616 120.601 119.600 -1.025 0.000 2.318 112 M HA 0.459 5.076 4.480 0.228 0.000 0.347 112 M C -1.195 174.858 176.300 -0.411 0.000 1.175 112 M CA -0.439 54.544 55.300 -0.529 0.000 1.075 112 M CB 0.311 32.631 32.600 -0.468 0.000 1.614 112 M HN 0.600 nan 8.290 nan 0.000 0.456 113 F N 2.652 122.536 119.950 -0.110 0.000 2.540 113 F HA 0.543 5.205 4.527 0.226 0.000 0.317 113 F C -0.023 175.757 175.800 -0.032 0.000 1.104 113 F CA -0.848 57.125 58.000 -0.046 0.000 0.913 113 F CB 1.389 40.366 39.000 -0.038 0.000 1.170 113 F HN 0.270 nan 8.300 nan 0.000 0.450 114 I N 4.073 124.737 120.570 0.156 0.000 2.336 114 I HA 0.309 4.616 4.170 0.228 0.000 0.292 114 I C -0.262 175.910 176.117 0.091 0.000 0.991 114 I CA -0.793 60.563 61.300 0.092 0.000 1.227 114 I CB 1.261 39.296 38.000 0.060 0.000 1.366 114 I HN 0.187 nan 8.210 nan 0.000 0.466 115 V N 6.155 126.106 119.914 0.062 0.000 2.432 115 V HA 0.641 4.897 4.120 0.228 0.000 0.275 115 V C 1.014 177.125 176.094 0.028 0.000 1.043 115 V CA 0.225 62.549 62.300 0.040 0.000 0.925 115 V CB 0.413 32.248 31.823 0.021 0.000 0.985 115 V HN 1.117 nan 8.190 nan 0.000 0.466 116 G N 4.575 113.389 108.800 0.024 0.000 2.566 116 G HA2 -0.306 3.791 3.960 0.228 0.000 0.280 116 G HA3 -0.306 3.791 3.960 0.228 0.000 0.280 116 G C 0.197 175.109 174.900 0.020 0.000 1.225 116 G CA 0.440 45.550 45.100 0.017 0.000 0.966 116 G HN 0.902 nan 8.290 nan 0.000 0.560 117 K N 2.901 123.311 120.400 0.016 0.000 2.378 117 K HA 0.304 4.761 4.320 0.228 0.000 0.288 117 K C -1.712 174.899 176.600 0.019 0.000 1.057 117 K CA -0.869 55.428 56.287 0.016 0.000 0.971 117 K CB 0.585 33.092 32.500 0.013 0.000 0.975 117 K HN 0.363 nan 8.250 nan 0.000 0.475 118 P HA 0.014 nan 4.420 nan 0.000 0.274 118 P C -0.680 176.633 177.300 0.022 0.000 1.231 118 P CA -0.293 62.821 63.100 0.024 0.000 0.790 118 P CB 0.920 32.636 31.700 0.028 0.000 0.951 119 T N -0.833 113.734 114.554 0.022 0.000 2.875 119 T HA 0.280 4.767 4.350 0.228 0.000 0.284 119 T C 1.427 176.143 174.700 0.027 0.000 0.995 119 T CA -0.692 61.422 62.100 0.022 0.000 1.060 119 T CB 0.434 69.315 68.868 0.020 0.000 0.967 119 T HN 0.037 nan 8.240 nan 0.000 0.476 120 I N 2.422 123.009 120.570 0.028 0.000 2.248 120 I HA -0.218 4.089 4.170 0.228 0.000 0.248 120 I C 2.585 178.730 176.117 0.047 0.000 1.107 120 I CA 1.767 63.087 61.300 0.034 0.000 1.373 120 I CB -0.712 37.307 38.000 0.031 0.000 1.055 120 I HN 0.834 nan 8.210 nan 0.000 0.418 121 M N -1.036 118.592 119.600 0.048 0.000 2.099 121 M HA 0.021 4.638 4.480 0.228 0.000 0.262 121 M C 2.349 178.677 176.300 0.047 0.000 1.067 121 M CA 2.229 57.568 55.300 0.065 0.000 1.124 121 M CB -1.685 30.949 32.600 0.056 0.000 1.353 121 M HN 0.128 nan 8.290 nan 0.000 0.410 122 G N 0.769 109.584 108.800 0.025 0.000 2.421 122 G HA2 -0.264 3.833 3.960 0.228 0.000 0.216 122 G HA3 -0.264 3.833 3.960 0.228 0.000 0.216 122 G C 1.455 176.363 174.900 0.014 0.000 1.171 122 G CA 1.143 46.247 45.100 0.006 0.000 0.775 122 G HN 0.735 nan 8.290 nan 0.000 0.543 123 E N 0.041 120.259 120.200 0.030 0.000 2.153 123 E HA -0.152 4.335 4.350 0.228 0.000 0.194 123 E C 2.447 179.076 176.600 0.047 0.000 0.988 123 E CA 0.865 57.287 56.400 0.037 0.000 0.811 123 E CB -0.110 29.612 29.700 0.036 0.000 0.746 123 E HN 0.464 nan 8.360 nan 0.000 0.466 124 R N 0.017 120.557 120.500 0.066 0.000 2.075 124 R HA -0.106 4.371 4.340 0.228 0.000 0.226 124 R C 2.511 178.882 176.300 0.119 0.000 1.114 124 R CA 0.946 57.112 56.100 0.110 0.000 0.972 124 R CB -0.231 30.160 30.300 0.152 0.000 0.869 124 R HN 0.241 nan 8.270 nan 0.000 0.437 125 L N 0.725 121.959 121.223 0.018 0.000 2.046 125 L HA -0.194 4.283 4.340 0.228 0.000 0.208 125 L C 2.031 178.839 176.870 -0.102 0.000 1.077 125 L CA 1.740 56.437 54.840 -0.238 0.000 0.747 125 L CB -0.698 41.136 42.059 -0.375 0.000 0.896 125 L HN 0.279 nan 8.230 nan 0.000 0.432 126 C N -0.482 118.815 119.300 -0.005 0.000 2.446 126 C HA -0.115 4.481 4.460 0.228 0.000 0.277 126 C C 2.886 177.921 174.990 0.075 0.000 1.275 126 C CA 1.033 60.120 59.018 0.117 0.000 1.727 126 C CB -1.039 26.777 27.740 0.128 0.000 2.010 126 C HN 0.596 nan 8.230 nan 0.000 0.486 127 R N 0.816 121.328 120.500 0.021 0.000 2.073 127 R HA -0.105 4.372 4.340 0.228 0.000 0.234 127 R C 2.020 178.307 176.300 -0.022 0.000 1.134 127 R CA 1.612 57.688 56.100 -0.039 0.000 0.952 127 R CB -0.231 30.080 30.300 0.017 0.000 0.850 127 R HN 0.340 nan 8.270 nan 0.000 0.433 128 I N 0.848 121.475 120.570 0.096 0.000 2.286 128 I HA -0.204 4.103 4.170 0.228 0.000 0.248 128 I C 2.104 178.334 176.117 0.188 0.000 1.115 128 I CA 1.503 62.938 61.300 0.225 0.000 1.392 128 I CB -1.385 36.806 38.000 0.318 0.000 1.065 128 I HN 0.249 nan 8.210 nan 0.000 0.418 129 T N 0.283 114.873 114.554 0.061 0.000 2.746 129 T HA -0.248 4.239 4.350 0.228 0.000 0.267 129 T C 1.866 176.494 174.700 -0.119 0.000 1.039 129 T CA 1.521 63.647 62.100 0.043 0.000 1.142 129 T CB -0.217 68.709 68.868 0.097 0.000 0.866 129 T HN 0.394 nan 8.240 nan 0.000 0.444 130 Q N 0.429 119.944 119.800 -0.475 0.000 2.119 130 Q HA -0.174 4.302 4.340 0.228 0.000 0.201 130 Q C 2.271 177.831 176.000 -0.733 0.000 0.972 130 Q CA 1.469 56.656 55.803 -1.027 0.000 0.847 130 Q CB -0.061 27.721 28.738 -1.593 0.000 0.903 130 Q HN 0.357 nan 8.270 nan 0.000 0.433 131 E N 0.195 120.160 120.200 -0.392 0.000 2.150 131 E HA -0.146 4.341 4.350 0.228 0.000 0.193 131 E C 1.888 178.357 176.600 -0.218 0.000 0.985 131 E CA 1.557 57.815 56.400 -0.237 0.000 0.814 131 E CB -0.200 29.482 29.700 -0.031 0.000 0.752 131 E HN 0.453 nan 8.360 nan 0.000 0.466 132 S N -0.218 115.458 115.700 -0.039 0.000 2.402 132 S HA -0.143 4.464 4.470 0.228 0.000 0.229 132 S C 1.960 176.563 174.600 0.004 0.000 1.021 132 S CA 1.032 59.251 58.200 0.031 0.000 0.974 132 S CB -0.462 62.886 63.200 0.247 0.000 0.800 132 S HN 0.323 nan 8.310 nan 0.000 0.484 133 L N 0.355 121.562 121.223 -0.027 0.000 2.072 133 L HA 0.115 4.592 4.340 0.228 0.000 0.205 133 L C 2.240 179.216 176.870 0.176 0.000 1.079 133 L CA 1.631 56.504 54.840 0.055 0.000 0.752 133 L CB -1.148 40.918 42.059 0.011 0.000 0.906 133 L HN 0.204 nan 8.230 nan 0.000 0.436 134 Y N 0.402 120.663 120.300 -0.064 0.000 2.145 134 Y HA -0.167 4.518 4.550 0.226 0.000 0.286 134 Y C 2.492 178.346 175.900 -0.077 0.000 1.145 134 Y CA 1.492 59.551 58.100 -0.067 0.000 1.148 134 Y CB -1.346 37.053 38.460 -0.102 0.000 0.981 134 Y HN 0.389 nan 8.280 nan 0.000 0.507 135 L N -0.702 120.537 121.223 0.026 0.000 2.131 135 L HA 0.008 4.485 4.340 0.228 0.000 0.210 135 L C 2.278 179.156 176.870 0.012 0.000 1.092 135 L CA 2.026 56.834 54.840 -0.054 0.000 0.759 135 L CB -1.408 40.517 42.059 -0.223 0.000 0.903 135 L HN -0.022 nan 8.230 nan 0.000 0.435 136 A N 0.457 123.310 122.820 0.055 0.000 1.898 136 A HA 0.003 4.460 4.320 0.228 0.000 0.216 136 A C 2.300 179.949 177.584 0.108 0.000 1.181 136 A CA 1.780 53.875 52.037 0.097 0.000 0.620 136 A CB -0.923 18.164 19.000 0.145 0.000 0.819 136 A HN 0.503 nan 8.150 nan 0.000 0.442 137 L N -0.965 120.322 121.223 0.107 0.000 2.131 137 L HA -0.152 4.325 4.340 0.228 0.000 0.210 137 L C 2.675 179.587 176.870 0.070 0.000 1.092 137 L CA 1.151 56.037 54.840 0.076 0.000 0.759 137 L CB -0.413 41.674 42.059 0.046 0.000 0.903 137 L HN 0.336 nan 8.230 nan 0.000 0.435 138 R N -0.517 120.022 120.500 0.065 0.000 2.280 138 R HA -0.032 4.445 4.340 0.228 0.000 0.207 138 R C 1.995 178.403 176.300 0.180 0.000 1.043 138 R CA 0.867 57.033 56.100 0.111 0.000 1.006 138 R CB -0.091 30.244 30.300 0.057 0.000 0.885 138 R HN 0.425 nan 8.270 nan 0.000 0.467 139 M N 0.015 119.669 119.600 0.090 0.000 2.501 139 M HA 0.050 4.667 4.480 0.228 0.000 0.261 139 M C 0.301 176.610 176.300 0.015 0.000 1.129 139 M CA 0.247 55.554 55.300 0.013 0.000 1.126 139 M CB 0.693 33.304 32.600 0.018 0.000 1.359 139 M HN -0.209 nan 8.290 nan 0.000 0.471 140 V N 4.136 124.111 119.914 0.102 0.000 2.458 140 V HA 0.002 4.259 4.120 0.228 0.000 0.287 140 V C 0.064 176.227 176.094 0.116 0.000 1.009 140 V CA 0.568 62.943 62.300 0.126 0.000 1.091 140 V CB -1.048 30.863 31.823 0.148 0.000 0.960 140 V HN 0.428 nan 8.190 nan 0.000 0.476 141 K N 4.575 125.022 120.400 0.077 0.000 2.660 141 K HA 0.498 4.955 4.320 0.228 0.000 0.285 141 K C -3.437 173.189 176.600 0.044 0.000 0.997 141 K CA -1.886 54.441 56.287 0.066 0.000 0.861 141 K CB 1.501 34.013 32.500 0.019 0.000 1.469 141 K HN 0.186 nan 8.250 nan 0.000 0.395 142 P HA 0.069 nan 4.420 nan 0.000 0.265 142 P C 0.560 177.866 177.300 0.011 0.000 1.193 142 P CA 1.710 64.829 63.100 0.032 0.000 0.765 142 P CB 0.768 32.486 31.700 0.031 0.000 0.823 143 G N 2.783 111.586 108.800 0.006 0.000 2.279 143 G HA2 -0.243 3.854 3.960 0.228 0.000 0.223 143 G HA3 -0.243 3.854 3.960 0.228 0.000 0.223 143 G C 0.216 175.108 174.900 -0.013 0.000 1.015 143 G CA -0.236 44.861 45.100 -0.005 0.000 0.621 143 G HN 0.598 nan 8.290 nan 0.000 0.506 144 I N 1.715 122.276 120.570 -0.014 0.000 2.638 144 I HA 0.374 4.681 4.170 0.228 0.000 0.286 144 I C 0.030 176.133 176.117 -0.024 0.000 1.088 144 I CA -0.781 60.507 61.300 -0.020 0.000 1.397 144 I CB 0.761 38.748 38.000 -0.022 0.000 1.414 144 I HN 0.228 nan 8.210 nan 0.000 0.566 145 N N 5.980 124.661 118.700 -0.031 0.000 2.479 145 N HA 0.191 5.068 4.740 0.228 0.000 0.285 145 N C 0.761 176.236 175.510 -0.057 0.000 1.075 145 N CA -0.288 52.734 53.050 -0.046 0.000 0.967 145 N CB 1.691 40.153 38.487 -0.042 0.000 1.137 145 N HN 0.679 nan 8.380 nan 0.000 0.472 146 L N 2.576 123.743 121.223 -0.093 0.000 2.187 146 L HA -0.134 4.343 4.340 0.228 0.000 0.213 146 L C 2.474 179.287 176.870 -0.095 0.000 1.100 146 L CA 0.948 55.718 54.840 -0.117 0.000 0.765 146 L CB -0.200 41.741 42.059 -0.197 0.000 0.904 146 L HN 0.600 nan 8.230 nan 0.000 0.437 147 R N 0.495 120.942 120.500 -0.088 0.000 2.096 147 R HA -0.193 4.284 4.340 0.228 0.000 0.235 147 R C 2.040 178.313 176.300 -0.045 0.000 1.127 147 R CA 1.501 57.553 56.100 -0.080 0.000 0.968 147 R CB -0.012 30.248 30.300 -0.067 0.000 0.861 147 R HN 0.447 nan 8.270 nan 0.000 0.440 148 E N 0.277 120.460 120.200 -0.030 0.000 2.031 148 E HA -0.206 4.281 4.350 0.228 0.000 0.193 148 E C 2.076 178.682 176.600 0.010 0.000 0.994 148 E CA 1.648 58.043 56.400 -0.008 0.000 0.800 148 E CB -0.155 29.539 29.700 -0.010 0.000 0.752 148 E HN 0.403 nan 8.360 nan 0.000 0.447 149 I N 0.998 121.574 120.570 0.010 0.000 2.208 149 I HA -0.204 4.103 4.170 0.228 0.000 0.245 149 I C 2.604 178.757 176.117 0.060 0.000 1.097 149 I CA 1.268 62.594 61.300 0.043 0.000 1.363 149 I CB -0.675 37.361 38.000 0.059 0.000 1.051 149 I HN 0.178 nan 8.210 nan 0.000 0.413 150 G N 0.528 109.339 108.800 0.018 0.000 2.418 150 G HA2 -0.226 3.871 3.960 0.228 0.000 0.217 150 G HA3 -0.226 3.871 3.960 0.228 0.000 0.217 150 G C 1.867 176.810 174.900 0.071 0.000 1.158 150 G CA 0.835 45.949 45.100 0.022 0.000 0.771 150 G HN 0.498 nan 8.290 nan 0.000 0.545 151 A N 1.072 123.920 122.820 0.047 0.000 1.930 151 A HA 0.311 4.768 4.320 0.228 0.000 0.217 151 A C 2.787 180.432 177.584 0.100 0.000 1.175 151 A CA 2.136 54.217 52.037 0.073 0.000 0.627 151 A CB -0.673 18.354 19.000 0.045 0.000 0.815 151 A HN 0.740 nan 8.150 nan 0.000 0.443 152 A N -0.081 122.794 122.820 0.092 0.000 1.930 152 A HA -0.025 4.432 4.320 0.228 0.000 0.217 152 A C 2.106 179.785 177.584 0.159 0.000 1.175 152 A CA 1.382 53.482 52.037 0.107 0.000 0.627 152 A CB -0.543 18.500 19.000 0.072 0.000 0.815 152 A HN 0.490 nan 8.150 nan 0.000 0.443 153 I N -0.550 120.121 120.570 0.168 0.000 2.142 153 I HA -0.323 3.984 4.170 0.228 0.000 0.240 153 I C 2.843 179.114 176.117 0.257 0.000 1.078 153 I CA 1.923 63.355 61.300 0.220 0.000 1.343 153 I CB -0.436 37.702 38.000 0.230 0.000 1.046 153 I HN 0.564 nan 8.210 nan 0.000 0.405 154 Q N 1.652 121.587 119.800 0.225 0.000 2.061 154 Q HA -0.304 4.173 4.340 0.228 0.000 0.204 154 Q C 2.277 178.378 176.000 0.167 0.000 0.984 154 Q CA 2.072 57.998 55.803 0.205 0.000 0.846 154 Q CB -0.129 28.738 28.738 0.214 0.000 0.902 154 Q HN 0.343 nan 8.270 nan 0.000 0.421 155 K N -0.561 119.935 120.400 0.161 0.000 2.032 155 K HA -0.201 4.256 4.320 0.228 0.000 0.209 155 K C 1.962 178.651 176.600 0.149 0.000 1.048 155 K CA 1.534 57.899 56.287 0.131 0.000 0.927 155 K CB -0.341 32.233 32.500 0.123 0.000 0.712 155 K HN 0.275 nan 8.250 nan 0.000 0.441 156 F N 1.075 121.061 119.950 0.061 0.000 2.113 156 F HA -0.184 4.479 4.527 0.227 0.000 0.297 156 F C 1.840 177.678 175.800 0.063 0.000 1.103 156 F CA 1.211 59.243 58.000 0.054 0.000 1.248 156 F CB -0.399 38.638 39.000 0.061 0.000 0.999 156 F HN -0.202 nan 8.300 nan 0.000 0.475 157 V N 0.743 120.713 119.914 0.093 0.000 2.261 157 V HA -0.306 3.951 4.120 0.228 0.000 0.246 157 V C 2.276 178.356 176.094 -0.024 0.000 1.047 157 V CA 2.408 64.736 62.300 0.048 0.000 1.015 157 V CB -0.767 31.172 31.823 0.192 0.000 0.642 157 V HN 0.352 nan 8.190 nan 0.000 0.446 158 E N 0.246 120.451 120.200 0.009 0.000 2.153 158 E HA -0.172 4.315 4.350 0.228 0.000 0.194 158 E C 2.255 178.790 176.600 -0.108 0.000 0.988 158 E CA 1.156 57.543 56.400 -0.022 0.000 0.811 158 E CB -0.322 29.389 29.700 0.017 0.000 0.746 158 E HN 0.605 nan 8.360 nan 0.000 0.466 159 A N 1.485 124.223 122.820 -0.137 0.000 2.019 159 A HA -0.170 4.287 4.320 0.228 0.000 0.219 159 A C 1.735 179.154 177.584 -0.276 0.000 1.164 159 A CA 1.081 53.016 52.037 -0.170 0.000 0.644 159 A CB -0.100 18.811 19.000 -0.148 0.000 0.805 159 A HN 0.037 nan 8.150 nan 0.000 0.449 160 E N -1.172 118.787 120.200 -0.402 0.000 2.489 160 E HA 0.176 4.663 4.350 0.228 0.000 0.193 160 E C 1.240 177.378 176.600 -0.770 0.000 1.057 160 E CA 0.639 56.681 56.400 -0.595 0.000 0.866 160 E CB -0.267 29.014 29.700 -0.698 0.000 0.916 160 E HN 0.786 nan 8.360 nan 0.000 0.500 161 G N 0.893 109.413 108.800 -0.465 0.000 2.143 161 G HA2 -0.265 3.832 3.960 0.228 0.000 0.249 161 G HA3 -0.265 3.832 3.960 0.228 0.000 0.249 161 G C 0.035 174.789 174.900 -0.245 0.000 0.981 161 G CA 0.152 45.042 45.100 -0.349 0.000 0.665 161 G HN 0.136 nan 8.290 nan 0.000 0.528 162 F N 1.062 120.979 119.950 -0.056 0.000 2.452 162 F HA 0.844 5.508 4.527 0.229 0.000 0.353 162 F C 0.941 176.729 175.800 -0.021 0.000 1.089 162 F CA -1.174 56.805 58.000 -0.036 0.000 1.080 162 F CB 1.433 40.410 39.000 -0.038 0.000 1.399 162 F HN 0.407 nan 8.300 nan 0.000 0.492 163 S N -0.677 115.155 115.700 0.221 0.000 2.569 163 S HA 0.797 5.404 4.470 0.228 0.000 0.280 163 S C -1.512 173.143 174.600 0.092 0.000 1.111 163 S CA -0.826 57.442 58.200 0.113 0.000 0.887 163 S CB 1.502 64.742 63.200 0.067 0.000 1.095 163 S HN 0.320 nan 8.310 nan 0.000 0.476 164 V N 2.293 122.254 119.914 0.078 0.000 2.394 164 V HA 0.372 4.629 4.120 0.228 0.000 0.282 164 V C -0.014 176.111 176.094 0.051 0.000 1.031 164 V CA -0.776 61.581 62.300 0.095 0.000 0.881 164 V CB 1.486 33.408 31.823 0.165 0.000 0.982 164 V HN 0.828 nan 8.190 nan 0.000 0.451 165 V N 7.149 127.114 119.914 0.085 0.000 2.521 165 V HA 0.152 4.409 4.120 0.228 0.000 0.286 165 V C 1.440 177.592 176.094 0.097 0.000 1.034 165 V CA -0.128 62.224 62.300 0.087 0.000 1.045 165 V CB 0.793 32.706 31.823 0.149 0.000 0.974 165 V HN 0.820 nan 8.190 nan 0.000 0.480 166 R N 3.175 123.652 120.500 -0.037 0.000 2.173 166 R HA 0.026 4.503 4.340 0.228 0.000 0.208 166 R C 1.674 177.984 176.300 0.017 0.000 1.035 166 R CA 0.406 56.439 56.100 -0.112 0.000 1.004 166 R CB -0.024 30.056 30.300 -0.366 0.000 0.917 166 R HN 0.694 nan 8.270 nan 0.000 0.462 167 E N -0.166 119.983 120.200 -0.085 0.000 2.338 167 E HA -0.065 4.422 4.350 0.228 0.000 0.197 167 E C -0.333 175.911 176.600 -0.594 0.000 1.007 167 E CA 0.965 57.147 56.400 -0.362 0.000 0.849 167 E CB -0.030 29.330 29.700 -0.566 0.000 0.774 167 E HN 0.270 nan 8.360 nan 0.000 0.506 168 Y N -1.323 119.045 120.300 0.113 0.000 2.536 168 Y HA 0.513 5.190 4.550 0.212 0.000 0.347 168 Y C 0.027 176.054 175.900 0.212 0.000 1.000 168 Y CA -1.560 56.620 58.100 0.134 0.000 1.051 168 Y CB 1.496 40.016 38.460 0.100 0.000 1.259 168 Y HN -0.044 nan 8.280 nan 0.000 0.468 169 C N -1.074 118.431 119.300 0.342 0.000 3.291 169 C HA 0.970 5.567 4.460 0.228 0.000 0.316 169 C C 0.578 175.752 174.990 0.306 0.000 1.391 169 C CA -0.808 58.341 59.018 0.219 0.000 1.394 169 C CB 1.135 28.890 27.740 0.025 0.000 1.744 169 C HN 1.148 nan 8.230 nan 0.000 0.461 170 G N -0.074 108.817 108.800 0.151 0.000 2.611 170 G HA2 0.611 4.707 3.960 0.228 0.000 0.273 170 G HA3 0.611 4.707 3.960 0.228 0.000 0.273 170 G C -0.682 174.315 174.900 0.162 0.000 1.305 170 G CA 0.359 45.568 45.100 0.182 0.000 1.010 170 G HN 1.607 nan 8.290 nan 0.000 0.509 171 H N -4.034 115.152 119.070 0.193 0.000 2.987 171 H HA 0.554 5.277 4.556 0.279 0.000 0.316 171 H C 0.124 175.569 175.328 0.194 0.000 1.380 171 H CA -0.650 55.487 56.048 0.148 0.000 1.160 171 H CB 0.399 30.261 29.762 0.167 0.000 1.865 171 H HN 0.841 nan 8.280 nan 0.000 0.521 172 G N 0.199 109.154 108.800 0.259 0.000 2.594 172 G HA2 0.429 4.526 3.960 0.228 0.000 0.243 172 G HA3 0.429 4.526 3.960 0.228 0.000 0.243 172 G C -0.603 174.475 174.900 0.297 0.000 1.229 172 G CA -0.083 45.170 45.100 0.254 0.000 0.843 172 G HN 0.898 nan 8.290 nan 0.000 0.578 173 I N -0.095 120.615 120.570 0.234 0.000 2.908 173 I HA 0.650 4.957 4.170 0.228 0.000 0.300 173 I C 0.328 176.560 176.117 0.191 0.000 1.385 173 I CA 0.079 61.501 61.300 0.204 0.000 1.004 173 I CB 1.852 39.982 38.000 0.217 0.000 1.309 173 I HN 0.957 nan 8.210 nan 0.000 0.449 174 G N 5.043 113.947 108.800 0.173 0.000 2.680 174 G HA2 0.095 4.192 3.960 0.228 0.000 0.092 174 G HA3 0.095 4.192 3.960 0.228 0.000 0.092 174 G C 0.245 175.230 174.900 0.142 0.000 1.097 174 G CA -0.332 44.942 45.100 0.290 0.000 1.368 174 G HN 0.525 nan 8.290 nan 0.000 0.619 175 R N 0.632 121.048 120.500 -0.140 0.000 2.235 175 R HA 0.192 4.668 4.340 0.228 0.000 0.213 175 R C 1.236 177.535 176.300 -0.001 0.000 1.059 175 R CA 0.857 56.785 56.100 -0.287 0.000 0.997 175 R CB -0.048 30.030 30.300 -0.369 0.000 0.884 175 R HN 0.400 nan 8.270 nan 0.000 0.462 176 G N -1.128 107.634 108.800 -0.065 0.000 2.420 176 G HA2 0.190 4.287 3.960 0.228 0.000 0.331 176 G HA3 0.190 4.287 3.960 0.228 0.000 0.331 176 G C -0.211 174.422 174.900 -0.444 0.000 1.168 176 G CA -0.663 44.360 45.100 -0.128 0.000 0.936 176 G HN -0.053 nan 8.290 nan 0.000 0.479 177 F N 0.963 120.456 119.950 -0.762 0.000 2.060 177 F HA 0.062 4.763 4.527 0.291 0.000 0.295 177 F C 0.762 176.152 175.800 -0.683 0.000 1.120 177 F CA 0.819 58.291 58.000 -0.881 0.000 1.205 177 F CB -0.403 38.192 39.000 -0.675 0.000 0.986 177 F HN 0.404 nan 8.300 nan 0.000 0.470 178 H N 0.372 119.341 119.070 -0.169 0.000 2.685 178 H HA 0.429 4.952 4.556 -0.056 0.000 0.307 178 H C -0.485 174.839 175.328 -0.007 0.000 1.017 178 H CA -0.626 55.275 56.048 -0.244 0.000 1.237 178 H CB 0.743 30.243 29.762 -0.437 0.000 1.409 178 H HN 0.195 nan 8.280 nan 0.000 0.488 179 E N 1.493 121.792 120.200 0.166 0.000 2.334 179 E HA 0.305 4.792 4.350 0.228 0.000 0.256 179 E C -0.343 176.343 176.600 0.144 0.000 0.958 179 E CA -1.114 55.368 56.400 0.137 0.000 0.821 179 E CB 1.842 31.615 29.700 0.123 0.000 1.269 179 E HN 0.507 nan 8.360 nan 0.000 0.413 180 E N 1.717 121.975 120.200 0.098 0.000 2.374 180 E HA 0.179 4.666 4.350 0.228 0.000 0.260 180 E C -2.071 174.566 176.600 0.061 0.000 1.101 180 E CA -1.516 54.923 56.400 0.066 0.000 0.907 180 E CB 0.676 30.399 29.700 0.038 0.000 1.014 180 E HN 0.236 nan 8.360 nan 0.000 0.427 181 P HA 0.123 nan 4.420 nan 0.000 0.287 181 P C -1.114 176.171 177.300 -0.026 0.000 1.296 181 P CA -0.597 62.481 63.100 -0.037 0.000 0.811 181 P CB 0.880 32.514 31.700 -0.111 0.000 1.211 182 Q N -0.470 119.306 119.800 -0.041 0.000 2.293 182 Q HA 0.386 4.863 4.340 0.228 0.000 0.251 182 Q C -0.618 175.310 176.000 -0.120 0.000 0.930 182 Q CA -0.599 55.186 55.803 -0.029 0.000 0.893 182 Q CB 1.045 29.763 28.738 -0.033 0.000 1.215 182 Q HN 0.158 nan 8.270 nan 0.000 0.425 183 V N 4.235 124.074 119.914 -0.125 0.000 2.250 183 V HA 0.144 4.401 4.120 0.228 0.000 0.268 183 V C -0.491 175.371 176.094 -0.386 0.000 1.043 183 V CA -0.587 61.577 62.300 -0.227 0.000 0.814 183 V CB 0.385 32.126 31.823 -0.137 0.000 1.072 183 V HN 0.584 nan 8.190 nan 0.000 0.451 184 L N 3.446 124.449 121.223 -0.365 0.000 2.426 184 L HA 0.297 4.774 4.340 0.228 0.000 0.271 184 L C 0.999 177.605 176.870 -0.440 0.000 1.169 184 L CA 0.590 55.158 54.840 -0.454 0.000 0.836 184 L CB 0.066 41.773 42.059 -0.585 0.000 1.112 184 L HN 0.571 nan 8.230 nan 0.000 0.465 185 H N 2.492 121.590 119.070 0.048 0.000 2.507 185 H HA 0.277 4.971 4.556 0.229 0.000 0.294 185 H C -1.084 174.382 175.328 0.231 0.000 1.064 185 H CA -0.140 55.995 56.048 0.145 0.000 1.138 185 H CB -0.173 29.709 29.762 0.200 0.000 1.515 185 H HN 0.551 nan 8.280 nan 0.000 0.547 186 Y N -3.325 117.040 120.300 0.109 0.000 2.670 186 Y HA 0.354 5.041 4.550 0.227 0.000 0.334 186 Y C -1.334 174.594 175.900 0.047 0.000 1.185 186 Y CA -1.994 56.158 58.100 0.087 0.000 1.053 186 Y CB 0.887 39.396 38.460 0.083 0.000 1.298 186 Y HN -0.164 nan 8.280 nan 0.000 0.459 187 D N 1.386 121.882 120.400 0.160 0.000 2.339 187 D HA 0.375 5.152 4.640 0.228 0.000 0.256 187 D C -0.902 175.428 176.300 0.051 0.000 1.214 187 D CA 0.564 54.592 54.000 0.047 0.000 0.877 187 D CB 0.958 41.810 40.800 0.086 0.000 1.111 187 D HN 0.741 nan 8.370 nan 0.000 0.478 188 S N 2.970 118.612 115.700 -0.097 0.000 2.557 188 S HA 0.332 4.939 4.470 0.228 0.000 0.291 188 S C 0.769 175.346 174.600 -0.039 0.000 1.116 188 S CA -0.826 57.341 58.200 -0.055 0.000 0.992 188 S CB 0.956 64.040 63.200 -0.193 0.000 1.028 188 S HN 0.519 nan 8.310 nan 0.000 0.484 189 R N 2.231 122.731 120.500 0.001 0.000 2.328 189 R HA 0.041 4.518 4.340 0.228 0.000 0.207 189 R C 1.577 177.866 176.300 -0.019 0.000 1.056 189 R CA 0.714 56.811 56.100 -0.006 0.000 1.016 189 R CB 0.079 30.384 30.300 0.009 0.000 0.872 189 R HN 0.696 nan 8.270 nan 0.000 0.471 190 E N 0.651 120.833 120.200 -0.029 0.000 2.340 190 E HA -0.001 4.486 4.350 0.228 0.000 0.194 190 E C -0.268 176.298 176.600 -0.057 0.000 0.996 190 E CA 0.329 56.707 56.400 -0.035 0.000 0.869 190 E CB 0.508 30.191 29.700 -0.029 0.000 0.835 190 E HN 0.077 nan 8.360 nan 0.000 0.493 191 T N 1.586 116.090 114.554 -0.082 0.000 2.834 191 T HA 0.129 4.616 4.350 0.228 0.000 0.298 191 T C -0.054 174.600 174.700 -0.075 0.000 0.966 191 T CA -0.091 61.950 62.100 -0.099 0.000 1.141 191 T CB 0.520 69.303 68.868 -0.142 0.000 0.905 191 T HN 0.027 nan 8.240 nan 0.000 0.535 192 N N 2.960 121.616 118.700 -0.072 0.000 2.976 192 N HA 0.212 5.089 4.740 0.228 0.000 0.220 192 N C -1.876 173.597 175.510 -0.063 0.000 1.428 192 N CA -0.259 52.756 53.050 -0.058 0.000 0.748 192 N CB 0.673 39.134 38.487 -0.042 0.000 1.484 192 N HN 0.315 nan 8.380 nan 0.000 0.578 193 V N 1.946 121.813 119.914 -0.078 0.000 2.524 193 V HA 0.444 4.701 4.120 0.228 0.000 0.297 193 V C -0.121 175.926 176.094 -0.079 0.000 1.035 193 V CA -0.812 61.438 62.300 -0.084 0.000 0.867 193 V CB 1.939 33.688 31.823 -0.125 0.000 1.004 193 V HN 0.186 nan 8.190 nan 0.000 0.426 194 V N 6.108 125.990 119.914 -0.054 0.000 2.406 194 V HA 0.370 4.627 4.120 0.228 0.000 0.272 194 V C 0.368 176.444 176.094 -0.029 0.000 1.043 194 V CA -0.439 61.838 62.300 -0.037 0.000 0.915 194 V CB 1.335 33.144 31.823 -0.023 0.000 0.988 194 V HN 0.648 nan 8.190 nan 0.000 0.466 195 L N 5.502 126.714 121.223 -0.019 0.000 2.483 195 L HA 0.312 4.789 4.340 0.228 0.000 0.276 195 L C 0.280 177.171 176.870 0.035 0.000 1.213 195 L CA 0.315 55.165 54.840 0.017 0.000 0.843 195 L CB 0.243 42.340 42.059 0.062 0.000 1.107 195 L HN 0.627 nan 8.230 nan 0.000 0.487 196 K N 2.545 122.979 120.400 0.057 0.000 2.502 196 K HA 0.455 4.912 4.320 0.228 0.000 0.257 196 K C -2.613 174.027 176.600 0.067 0.000 0.938 196 K CA -1.911 54.407 56.287 0.050 0.000 0.819 196 K CB 1.904 34.427 32.500 0.038 0.000 1.333 196 K HN 0.197 nan 8.250 nan 0.000 0.434 197 P HA -0.004 nan 4.420 nan 0.000 0.266 197 P C 0.539 177.869 177.300 0.051 0.000 1.195 197 P CA 0.891 64.020 63.100 0.048 0.000 0.768 197 P CB 0.566 32.285 31.700 0.032 0.000 0.838 198 G N 1.414 110.243 108.800 0.049 0.000 2.213 198 G HA2 -0.259 3.838 3.960 0.228 0.000 0.236 198 G HA3 -0.259 3.838 3.960 0.228 0.000 0.236 198 G C 0.191 175.137 174.900 0.078 0.000 0.991 198 G CA -0.306 44.824 45.100 0.049 0.000 0.629 198 G HN 0.451 nan 8.290 nan 0.000 0.517 199 M N 2.224 121.892 119.600 0.113 0.000 2.217 199 M HA 0.458 5.075 4.480 0.228 0.000 0.354 199 M C 0.640 177.056 176.300 0.193 0.000 1.225 199 M CA 0.854 56.261 55.300 0.179 0.000 1.137 199 M CB 0.976 33.719 32.600 0.239 0.000 1.576 199 M HN 0.402 nan 8.290 nan 0.000 0.461 200 T N 1.391 116.069 114.554 0.206 0.000 2.841 200 T HA 0.788 5.274 4.350 0.228 0.000 0.285 200 T C -0.783 174.050 174.700 0.221 0.000 0.991 200 T CA -0.758 61.407 62.100 0.108 0.000 0.966 200 T CB 0.802 69.722 68.868 0.085 0.000 0.962 200 T HN 0.605 nan 8.240 nan 0.000 0.438 201 F N -0.814 119.148 119.950 0.020 0.000 2.831 201 F HA 0.858 5.510 4.527 0.208 0.000 0.318 201 F C -0.559 175.208 175.800 -0.056 0.000 1.174 201 F CA -1.153 56.833 58.000 -0.023 0.000 0.918 201 F CB 0.941 39.930 39.000 -0.018 0.000 1.364 201 F HN 0.702 nan 8.300 nan 0.000 0.475 202 T N -0.563 114.031 114.554 0.066 0.000 2.932 202 T HA 0.837 5.324 4.350 0.228 0.000 0.289 202 T C -0.926 173.898 174.700 0.207 0.000 1.039 202 T CA -0.690 61.400 62.100 -0.016 0.000 1.024 202 T CB 1.838 70.578 68.868 -0.213 0.000 1.090 202 T HN 0.736 nan 8.240 nan 0.000 0.496 203 I N 1.693 122.388 120.570 0.208 0.000 2.499 203 I HA 0.396 4.703 4.170 0.228 0.000 0.288 203 I C -0.455 175.816 176.117 0.256 0.000 1.048 203 I CA -0.740 60.770 61.300 0.350 0.000 1.062 203 I CB 2.081 40.264 38.000 0.305 0.000 1.238 203 I HN 0.970 nan 8.210 nan 0.000 0.426 204 E N 6.054 126.422 120.200 0.281 0.000 3.711 204 E HA 0.241 4.728 4.350 0.228 0.000 0.267 204 E C -2.896 173.487 176.600 -0.362 0.000 1.198 204 E CA -1.514 54.897 56.400 0.018 0.000 1.150 204 E CB 0.663 30.451 29.700 0.146 0.000 1.297 204 E HN 0.209 nan 8.360 nan 0.000 0.399 205 P HA -0.045 nan 4.420 nan 0.000 0.265 205 P C -0.358 176.816 177.300 -0.210 0.000 1.193 205 P CA 0.320 62.997 63.100 -0.705 0.000 0.765 205 P CB 0.773 32.256 31.700 -0.360 0.000 0.823 206 M N 3.039 122.588 119.600 -0.084 0.000 2.101 206 M HA 0.304 4.921 4.480 0.228 0.000 0.340 206 M C -0.569 175.730 176.300 -0.002 0.000 1.057 206 M CA -0.773 54.511 55.300 -0.025 0.000 0.984 206 M CB 1.736 34.346 32.600 0.017 0.000 1.560 206 M HN 0.057 nan 8.290 nan 0.000 0.435 207 V N 3.906 123.800 119.914 -0.034 0.000 2.495 207 V HA 0.445 4.702 4.120 0.228 0.000 0.298 207 V C -0.379 175.651 176.094 -0.106 0.000 1.031 207 V CA -0.991 61.283 62.300 -0.044 0.000 0.871 207 V CB 1.828 33.614 31.823 -0.062 0.000 0.988 207 V HN 0.731 nan 8.190 nan 0.000 0.432 208 N N 2.554 121.217 118.700 -0.063 0.000 2.430 208 N HA 0.540 5.417 4.740 0.228 0.000 0.292 208 N C 0.859 176.321 175.510 -0.080 0.000 1.051 208 N CA -0.100 52.909 53.050 -0.069 0.000 0.917 208 N CB 2.080 40.564 38.487 -0.005 0.000 1.164 208 N HN 0.721 nan 8.380 nan 0.000 0.484 209 A N 1.471 124.219 122.820 -0.120 0.000 1.968 209 A HA 0.132 4.589 4.320 0.228 0.000 0.217 209 A C 1.278 178.979 177.584 0.195 0.000 1.169 209 A CA 1.659 53.705 52.037 0.013 0.000 0.638 209 A CB -0.548 18.442 19.000 -0.016 0.000 0.812 209 A HN 0.638 nan 8.150 nan 0.000 0.446 210 G N -0.541 108.311 108.800 0.087 0.000 3.227 210 G HA2 0.410 4.507 3.960 0.228 0.000 0.171 210 G HA3 0.410 4.507 3.960 0.228 0.000 0.171 210 G C -0.133 174.805 174.900 0.062 0.000 1.463 210 G CA -0.599 44.547 45.100 0.076 0.000 1.016 210 G HN 0.344 nan 8.290 nan 0.000 0.594 211 K N 0.563 120.985 120.400 0.036 0.000 2.168 211 K HA 0.158 4.615 4.320 0.228 0.000 0.258 211 K C 1.320 177.932 176.600 0.019 0.000 1.010 211 K CA -0.107 56.195 56.287 0.025 0.000 0.929 211 K CB 1.438 33.947 32.500 0.014 0.000 0.998 211 K HN 0.571 nan 8.250 nan 0.000 0.479 212 K N 0.338 120.743 120.400 0.009 0.000 2.296 212 K HA -0.039 4.417 4.320 0.228 0.000 0.200 212 K C -0.241 176.359 176.600 -0.001 0.000 1.048 212 K CA 0.807 57.094 56.287 0.001 0.000 0.966 212 K CB 0.082 32.568 32.500 -0.025 0.000 0.754 212 K HN 0.346 nan 8.250 nan 0.000 0.466 213 E N 2.066 122.264 120.200 -0.003 0.000 2.452 213 E HA 0.079 4.566 4.350 0.228 0.000 0.261 213 E C 0.189 176.797 176.600 0.013 0.000 0.987 213 E CA 0.149 56.548 56.400 -0.001 0.000 0.926 213 E CB 0.480 30.178 29.700 -0.003 0.000 0.934 213 E HN 0.454 nan 8.360 nan 0.000 0.452 214 I N -1.021 119.562 120.570 0.022 0.000 3.264 214 I HA 0.691 4.998 4.170 0.228 0.000 0.309 214 I C -0.346 175.791 176.117 0.034 0.000 1.099 214 I CA -1.293 60.030 61.300 0.038 0.000 0.989 214 I CB 1.912 39.957 38.000 0.076 0.000 1.250 214 I HN 0.095 nan 8.210 nan 0.000 0.478 215 R N 0.973 121.498 120.500 0.042 0.000 2.626 215 R HA 0.468 4.945 4.340 0.228 0.000 0.274 215 R C -1.424 174.907 176.300 0.052 0.000 1.031 215 R CA -0.724 55.399 56.100 0.037 0.000 0.898 215 R CB 2.455 32.772 30.300 0.027 0.000 1.222 215 R HN 0.770 nan 8.270 nan 0.000 0.455 216 T N 3.515 118.099 114.554 0.050 0.000 2.829 216 T HA 0.387 4.874 4.350 0.228 0.000 0.282 216 T C 0.792 175.522 174.700 0.049 0.000 0.990 216 T CA -0.643 61.495 62.100 0.063 0.000 1.028 216 T CB 0.869 69.770 68.868 0.055 0.000 0.951 216 T HN 0.162 nan 8.240 nan 0.000 0.460 217 M N 2.162 121.802 119.600 0.066 0.000 2.103 217 M HA 0.261 4.877 4.480 0.228 0.000 0.291 217 M C 1.357 177.684 176.300 0.045 0.000 1.216 217 M CA -0.034 55.300 55.300 0.057 0.000 1.132 217 M CB -0.002 32.642 32.600 0.074 0.000 1.396 217 M HN 0.536 nan 8.290 nan 0.000 0.479 218 K N 0.729 121.151 120.400 0.037 0.000 2.522 218 K HA -0.064 4.393 4.320 0.228 0.000 0.194 218 K C 0.238 176.859 176.600 0.034 0.000 1.026 218 K CA 0.372 56.673 56.287 0.025 0.000 1.119 218 K CB -0.196 32.316 32.500 0.019 0.000 0.856 218 K HN 0.523 nan 8.250 nan 0.000 0.513 219 D N -0.648 119.791 120.400 0.065 0.000 2.340 219 D HA 0.034 4.811 4.640 0.228 0.000 0.217 219 D C 1.106 177.464 176.300 0.096 0.000 1.081 219 D CA 0.281 54.342 54.000 0.101 0.000 0.842 219 D CB 0.156 41.043 40.800 0.146 0.000 0.934 219 D HN 0.150 nan 8.370 nan 0.000 0.511 220 G N -0.499 108.298 108.800 -0.005 0.000 2.168 220 G HA2 -0.334 3.763 3.960 0.228 0.000 0.263 220 G HA3 -0.334 3.763 3.960 0.228 0.000 0.263 220 G C 0.463 175.134 174.900 -0.382 0.000 0.977 220 G CA 0.671 45.651 45.100 -0.199 0.000 0.659 220 G HN 0.448 nan 8.290 nan 0.000 0.533 221 W N -0.895 120.481 121.300 0.126 0.000 4.654 221 W HA 0.294 5.082 4.660 0.214 0.000 0.196 221 W C 1.205 177.850 176.519 0.210 0.000 0.957 221 W CA 0.436 57.897 57.345 0.195 0.000 2.022 221 W CB -0.142 29.446 29.460 0.213 0.000 0.791 221 W HN 0.129 nan 8.180 nan 0.000 0.953 222 T N 3.151 117.946 114.554 0.402 0.000 2.866 222 T HA 0.224 4.711 4.350 0.228 0.000 0.293 222 T C -0.104 174.697 174.700 0.169 0.000 1.005 222 T CA 0.409 62.661 62.100 0.252 0.000 1.162 222 T CB 0.431 69.403 68.868 0.174 0.000 0.968 222 T HN -0.304 nan 8.240 nan 0.000 0.530 223 V N 5.269 125.251 119.914 0.114 0.000 2.459 223 V HA 0.491 4.748 4.120 0.228 0.000 0.295 223 V C 0.213 176.324 176.094 0.029 0.000 1.029 223 V CA -0.740 61.597 62.300 0.061 0.000 0.874 223 V CB 1.748 33.569 31.823 -0.003 0.000 0.985 223 V HN 0.755 nan 8.190 nan 0.000 0.438 224 K N 1.407 121.829 120.400 0.036 0.000 2.400 224 K HA 0.620 5.077 4.320 0.228 0.000 0.246 224 K C -0.255 176.357 176.600 0.021 0.000 0.995 224 K CA -0.802 55.498 56.287 0.021 0.000 0.840 224 K CB 2.227 34.742 32.500 0.025 0.000 1.293 224 K HN 0.787 nan 8.250 nan 0.000 0.445 225 T N -1.216 113.345 114.554 0.011 0.000 2.901 225 T HA 0.085 4.572 4.350 0.228 0.000 0.301 225 T C 1.081 175.789 174.700 0.015 0.000 1.012 225 T CA -0.403 61.704 62.100 0.012 0.000 1.135 225 T CB 1.246 70.116 68.868 0.004 0.000 0.936 225 T HN 0.650 nan 8.240 nan 0.000 0.539 226 K N 1.390 121.799 120.400 0.016 0.000 2.063 226 K HA -0.191 4.266 4.320 0.228 0.000 0.208 226 K C 1.388 177.995 176.600 0.012 0.000 1.048 226 K CA 2.028 58.324 56.287 0.013 0.000 0.928 226 K CB -0.223 32.283 32.500 0.011 0.000 0.713 226 K HN 0.865 nan 8.250 nan 0.000 0.442 227 D N -0.401 120.006 120.400 0.011 0.000 2.340 227 D HA -0.061 4.716 4.640 0.228 0.000 0.220 227 D C -0.145 176.161 176.300 0.011 0.000 1.039 227 D CA 0.030 54.037 54.000 0.011 0.000 0.866 227 D CB 0.180 40.988 40.800 0.013 0.000 0.913 227 D HN 0.055 nan 8.370 nan 0.000 0.523 228 R N -0.219 120.287 120.500 0.010 0.000 3.770 228 R HA -0.139 4.338 4.340 0.228 0.000 0.305 228 R C -0.035 176.268 176.300 0.006 0.000 1.184 228 R CA 0.909 57.014 56.100 0.008 0.000 0.823 228 R CB -3.281 27.024 30.300 0.009 0.000 1.285 228 R HN 0.586 nan 8.270 nan 0.000 0.499 229 S N -0.802 114.901 115.700 0.005 0.000 2.669 229 S HA 0.632 5.239 4.470 0.228 0.000 0.270 229 S C 1.008 175.599 174.600 -0.014 0.000 1.225 229 S CA -1.059 57.143 58.200 0.003 0.000 0.991 229 S CB 1.665 64.874 63.200 0.014 0.000 0.987 229 S HN 0.250 nan 8.310 nan 0.000 0.552 230 L N 1.434 122.640 121.223 -0.027 0.000 2.467 230 L HA 0.440 4.917 4.340 0.228 0.000 0.270 230 L C 0.635 177.454 176.870 -0.085 0.000 1.205 230 L CA -0.137 54.672 54.840 -0.053 0.000 0.828 230 L CB 1.025 43.045 42.059 -0.064 0.000 1.101 230 L HN 0.802 nan 8.230 nan 0.000 0.479 231 S N 0.861 116.508 115.700 -0.087 0.000 2.548 231 S HA 0.843 5.450 4.470 0.228 0.000 0.276 231 S C -1.069 173.467 174.600 -0.106 0.000 1.129 231 S CA -0.360 57.780 58.200 -0.100 0.000 0.931 231 S CB 1.718 64.878 63.200 -0.066 0.000 1.068 231 S HN 0.744 nan 8.310 nan 0.000 0.480 232 A N 2.877 125.625 122.820 -0.119 0.000 2.469 232 A HA 0.898 5.355 4.320 0.228 0.000 0.299 232 A C -1.026 176.508 177.584 -0.083 0.000 1.098 232 A CA -0.642 51.332 52.037 -0.105 0.000 0.737 232 A CB 1.965 20.913 19.000 -0.087 0.000 1.312 232 A HN 0.809 nan 8.150 nan 0.000 0.414 233 Q N 0.080 119.810 119.800 -0.116 0.000 2.391 233 Q HA 0.639 5.116 4.340 0.228 0.000 0.279 233 Q C -2.415 173.470 176.000 -0.192 0.000 1.028 233 Q CA -0.451 55.298 55.803 -0.091 0.000 0.836 233 Q CB 1.901 30.578 28.738 -0.101 0.000 1.414 233 Q HN 0.725 nan 8.270 nan 0.000 0.397 234 Y N 0.491 120.712 120.300 -0.131 0.000 2.524 234 Y HA 0.490 5.175 4.550 0.226 0.000 0.347 234 Y C -0.773 175.040 175.900 -0.145 0.000 1.005 234 Y CA -0.601 57.401 58.100 -0.165 0.000 1.025 234 Y CB 2.546 40.883 38.460 -0.206 0.000 1.275 234 Y HN 0.696 nan 8.280 nan 0.000 0.460 235 E N 1.852 122.030 120.200 -0.037 0.000 2.356 235 E HA 0.474 4.960 4.350 0.228 0.000 0.275 235 E C -1.981 174.545 176.600 -0.125 0.000 0.904 235 E CA -0.686 55.700 56.400 -0.023 0.000 0.757 235 E CB 1.622 31.340 29.700 0.030 0.000 1.232 235 E HN 0.685 nan 8.360 nan 0.000 0.442 236 H N 0.871 119.989 119.070 0.079 0.000 2.961 236 H HA 0.380 5.071 4.556 0.225 0.000 0.371 236 H C -1.087 174.237 175.328 -0.006 0.000 1.190 236 H CA -0.490 55.586 56.048 0.046 0.000 1.138 236 H CB 2.352 32.144 29.762 0.051 0.000 1.816 236 H HN 0.436 nan 8.280 nan 0.000 0.551 237 T N 3.865 118.499 114.554 0.134 0.000 2.829 237 T HA 0.587 5.074 4.350 0.228 0.000 0.282 237 T C 0.584 175.230 174.700 -0.090 0.000 0.990 237 T CA -0.599 61.501 62.100 -0.000 0.000 1.028 237 T CB 0.460 69.347 68.868 0.032 0.000 0.951 237 T HN 0.482 nan 8.240 nan 0.000 0.460 238 I N -0.326 120.103 120.570 -0.234 0.000 3.174 238 I HA 0.912 5.219 4.170 0.228 0.000 0.313 238 I C -1.360 174.583 176.117 -0.290 0.000 1.155 238 I CA -1.329 59.804 61.300 -0.279 0.000 0.977 238 I CB 2.192 39.976 38.000 -0.361 0.000 1.248 238 I HN 0.394 nan 8.210 nan 0.000 0.453 239 V N 3.626 123.419 119.914 -0.201 0.000 2.638 239 V HA 0.489 4.746 4.120 0.228 0.000 0.306 239 V C -0.435 175.606 176.094 -0.088 0.000 1.052 239 V CA -0.530 61.697 62.300 -0.121 0.000 0.885 239 V CB 2.026 33.807 31.823 -0.069 0.000 0.999 239 V HN 0.614 nan 8.190 nan 0.000 0.424 240 V N 6.593 126.495 119.914 -0.020 0.000 2.555 240 V HA 0.390 4.647 4.120 0.228 0.000 0.286 240 V C 0.902 177.009 176.094 0.023 0.000 1.044 240 V CA 0.586 62.906 62.300 0.034 0.000 1.026 240 V CB 1.160 33.056 31.823 0.122 0.000 0.981 240 V HN 1.084 nan 8.190 nan 0.000 0.480 241 T N 0.131 114.696 114.554 0.018 0.000 2.889 241 T HA 0.306 4.793 4.350 0.228 0.000 0.278 241 T C 0.688 175.404 174.700 0.026 0.000 0.995 241 T CA -0.677 61.430 62.100 0.011 0.000 0.966 241 T CB 1.236 70.099 68.868 -0.007 0.000 1.237 241 T HN 0.519 nan 8.240 nan 0.000 0.591 242 D N 1.002 121.413 120.400 0.018 0.000 2.264 242 D HA -0.072 4.705 4.640 0.228 0.000 0.208 242 D C 1.239 177.559 176.300 0.034 0.000 0.966 242 D CA 1.101 55.114 54.000 0.023 0.000 0.864 242 D CB -0.031 40.777 40.800 0.014 0.000 0.933 242 D HN 0.742 nan 8.370 nan 0.000 0.499 243 N N -0.970 117.755 118.700 0.041 0.000 2.184 243 N HA 0.152 5.029 4.740 0.228 0.000 0.234 243 N C 0.787 176.379 175.510 0.137 0.000 1.282 243 N CA 0.188 53.281 53.050 0.072 0.000 0.877 243 N CB 1.409 39.925 38.487 0.048 0.000 1.184 243 N HN 0.160 nan 8.380 nan 0.000 0.510 244 G N 0.253 109.123 108.800 0.117 0.000 2.563 244 G HA2 0.321 4.418 3.960 0.228 0.000 0.068 244 G HA3 0.321 4.418 3.960 0.228 0.000 0.068 244 G C -1.576 173.368 174.900 0.073 0.000 1.001 244 G CA 0.126 45.331 45.100 0.176 0.000 1.188 244 G HN 0.863 nan 8.290 nan 0.000 0.512 245 C N -1.056 118.248 119.300 0.007 0.000 3.306 245 C HA 0.856 5.453 4.460 0.228 0.000 0.335 245 C C -1.211 173.731 174.990 -0.080 0.000 1.382 245 C CA -0.456 58.540 59.018 -0.036 0.000 1.254 245 C CB 1.181 28.894 27.740 -0.045 0.000 1.555 245 C HN 1.170 nan 8.230 nan 0.000 0.463 246 E N 0.994 121.135 120.200 -0.098 0.000 2.224 246 E HA 0.660 5.147 4.350 0.228 0.000 0.265 246 E C -1.229 175.287 176.600 -0.141 0.000 0.878 246 E CA -0.640 55.692 56.400 -0.113 0.000 0.759 246 E CB 1.319 30.964 29.700 -0.091 0.000 1.164 246 E HN 0.690 nan 8.360 nan 0.000 0.414 247 I N 6.288 126.755 120.570 -0.172 0.000 2.379 247 I HA 0.052 4.359 4.170 0.228 0.000 0.290 247 I C 0.994 177.008 176.117 -0.172 0.000 1.063 247 I CA -0.119 61.048 61.300 -0.222 0.000 1.351 247 I CB 0.800 38.584 38.000 -0.361 0.000 1.410 247 I HN 0.665 nan 8.210 nan 0.000 0.505 248 L N 4.636 125.785 121.223 -0.123 0.000 2.509 248 L HA 0.013 4.489 4.340 0.228 0.000 0.222 248 L C 1.521 178.373 176.870 -0.030 0.000 1.123 248 L CA 0.537 55.336 54.840 -0.069 0.000 0.856 248 L CB -0.477 41.553 42.059 -0.047 0.000 0.985 248 L HN 0.739 nan 8.230 nan 0.000 0.456 249 T N -2.653 111.892 114.554 -0.014 0.000 3.269 249 T HA 0.287 4.774 4.350 0.228 0.000 0.269 249 T C 0.050 174.822 174.700 0.120 0.000 0.993 249 T CA -0.382 61.779 62.100 0.102 0.000 0.909 249 T CB -0.118 68.896 68.868 0.243 0.000 1.115 249 T HN -0.066 nan 8.240 nan 0.000 0.543 250 L N 2.502 123.691 121.223 -0.057 0.000 2.485 250 L HA 0.402 4.879 4.340 0.228 0.000 0.275 250 L C 0.312 177.227 176.870 0.074 0.000 1.207 250 L CA 0.305 55.117 54.840 -0.047 0.000 0.855 250 L CB 0.398 42.382 42.059 -0.125 0.000 1.114 250 L HN 0.274 nan 8.230 nan 0.000 0.485 251 R N 3.248 123.823 120.500 0.125 0.000 2.902 251 R HA 0.354 4.831 4.340 0.228 0.000 0.258 251 R C 0.661 177.000 176.300 0.064 0.000 1.071 251 R CA -0.948 55.210 56.100 0.098 0.000 1.024 251 R CB 1.087 31.455 30.300 0.112 0.000 1.184 251 R HN 0.517 nan 8.270 nan 0.000 0.492 252 K N 0.960 121.390 120.400 0.050 0.000 2.209 252 K HA -0.132 4.325 4.320 0.228 0.000 0.204 252 K C 0.931 177.554 176.600 0.038 0.000 1.048 252 K CA 1.600 57.908 56.287 0.035 0.000 0.940 252 K CB 0.094 32.612 32.500 0.030 0.000 0.729 252 K HN 0.614 nan 8.250 nan 0.000 0.451 253 D N 0.174 120.604 120.400 0.049 0.000 2.340 253 D HA -0.061 4.716 4.640 0.228 0.000 0.220 253 D C -0.061 176.286 176.300 0.078 0.000 1.039 253 D CA 0.198 54.227 54.000 0.048 0.000 0.866 253 D CB -0.025 40.794 40.800 0.031 0.000 0.913 253 D HN -0.042 nan 8.370 nan 0.000 0.523 254 D N 1.518 121.982 120.400 0.106 0.000 2.414 254 D HA 0.030 4.806 4.640 0.228 0.000 0.242 254 D C 0.652 177.014 176.300 0.104 0.000 1.129 254 D CA 0.572 54.678 54.000 0.176 0.000 0.885 254 D CB 1.489 42.395 40.800 0.177 0.000 1.198 254 D HN 0.141 nan 8.370 nan 0.000 0.437 255 T N 0.343 114.996 114.554 0.164 0.000 3.221 255 T HA 0.471 4.958 4.350 0.228 0.000 0.246 255 T C 0.394 175.015 174.700 -0.132 0.000 0.952 255 T CA -0.575 61.561 62.100 0.059 0.000 0.994 255 T CB -0.331 68.614 68.868 0.128 0.000 1.127 255 T HN 0.325 nan 8.240 nan 0.000 0.549 256 I N 0.721 121.119 120.570 -0.287 0.000 2.692 256 I HA 0.488 4.795 4.170 0.228 0.000 0.293 256 I C -2.850 173.096 176.117 -0.284 0.000 1.200 256 I CA -2.833 58.196 61.300 -0.453 0.000 1.036 256 I CB 2.601 40.005 38.000 -0.994 0.000 1.258 256 I HN -0.002 nan 8.210 nan 0.000 0.421 257 P HA 0.202 nan 4.420 nan 0.000 0.269 257 P C 0.089 177.278 177.300 -0.184 0.000 1.209 257 P CA -0.086 62.911 63.100 -0.172 0.000 0.776 257 P CB 0.985 32.594 31.700 -0.152 0.000 0.876 258 A N 3.359 126.090 122.820 -0.148 0.000 1.877 258 A HA -0.068 4.388 4.320 0.228 0.000 0.216 258 A C 0.949 178.445 177.584 -0.146 0.000 1.186 258 A CA 1.256 53.204 52.037 -0.149 0.000 0.620 258 A CB -0.839 18.094 19.000 -0.111 0.000 0.822 258 A HN 0.550 nan 8.150 nan 0.000 0.443 259 I N 0.511 121.004 120.570 -0.128 0.000 2.339 259 I HA 0.329 4.636 4.170 0.228 0.000 0.290 259 I C -1.010 175.021 176.117 -0.144 0.000 0.994 259 I CA -0.240 60.987 61.300 -0.121 0.000 1.191 259 I CB 1.560 39.502 38.000 -0.097 0.000 1.343 259 I HN 0.106 nan 8.210 nan 0.000 0.458 260 I N 5.650 126.125 120.570 -0.158 0.000 2.328 260 I HA 0.250 4.557 4.170 0.228 0.000 0.287 260 I C -0.076 175.873 176.117 -0.280 0.000 1.012 260 I CA -0.055 61.112 61.300 -0.222 0.000 1.195 260 I CB 1.155 39.034 38.000 -0.201 0.000 1.350 260 I HN 0.517 nan 8.210 nan 0.000 0.464 261 S N 4.754 120.267 115.700 -0.311 0.000 2.525 261 S HA 0.419 5.026 4.470 0.228 0.000 0.290 261 S C 0.357 174.699 174.600 -0.429 0.000 1.152 261 S CA -0.554 57.484 58.200 -0.269 0.000 1.072 261 S CB 1.101 64.214 63.200 -0.146 0.000 1.027 261 S HN 0.527 nan 8.310 nan 0.000 0.500 262 H N 0.231 119.287 119.070 -0.023 0.000 3.058 262 H HA 0.234 4.926 4.556 0.227 0.000 0.266 262 H C -0.242 175.078 175.328 -0.014 0.000 1.135 262 H CA -0.310 55.727 56.048 -0.018 0.000 1.174 262 H CB 0.340 30.094 29.762 -0.013 0.000 1.581 262 H HN 0.516 nan 8.280 nan 0.000 0.553 263 D N 0.000 120.433 120.400 0.055 0.000 6.856 263 D HA 0.000 4.777 4.640 0.228 0.000 0.175 263 D CA 0.000 54.020 54.000 0.034 0.000 0.868 263 D CB 0.000 40.805 40.800 0.008 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683