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 2ggb_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 HDE 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 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 I N 2.357 122.942 120.570 0.026 0.000 2.382 3 I HA 0.283 4.469 4.170 0.026 0.000 0.286 3 I C 0.391 176.540 176.117 0.053 0.000 1.002 3 I CA -0.772 60.551 61.300 0.040 0.000 1.135 3 I CB 1.976 39.991 38.000 0.025 0.000 1.288 3 I HN 0.321 nan 8.210 nan 0.000 0.448 4 S N 6.325 122.067 115.700 0.069 0.000 2.575 4 S HA 0.187 4.673 4.470 0.026 0.000 0.295 4 S C -0.238 174.414 174.600 0.087 0.000 1.267 4 S CA -0.483 57.764 58.200 0.079 0.000 1.074 4 S CB 0.282 63.539 63.200 0.095 0.000 0.829 4 S HN 0.346 nan 8.310 nan 0.000 0.497 5 I N 3.053 123.668 120.570 0.075 0.000 2.301 5 I HA 0.242 4.427 4.170 0.026 0.000 0.292 5 I C 0.300 176.464 176.117 0.078 0.000 1.046 5 I CA -0.294 61.049 61.300 0.073 0.000 1.282 5 I CB 0.508 38.541 38.000 0.054 0.000 1.409 5 I HN 0.449 nan 8.210 nan 0.000 0.484 6 K N 4.230 124.682 120.400 0.086 0.000 2.401 6 K HA 0.232 4.568 4.320 0.026 0.000 0.278 6 K C 0.540 177.163 176.600 0.039 0.000 1.018 6 K CA -0.108 56.228 56.287 0.081 0.000 0.981 6 K CB 0.274 32.816 32.500 0.070 0.000 0.933 6 K HN 0.711 nan 8.250 nan 0.000 0.477 7 T N 0.412 114.986 114.554 0.032 0.000 2.766 7 T HA 0.157 4.523 4.350 0.026 0.000 0.295 7 T C -1.637 173.048 174.700 -0.025 0.000 1.024 7 T CA -1.557 60.548 62.100 0.009 0.000 1.018 7 T CB 0.659 69.535 68.868 0.014 0.000 1.002 7 T HN 0.272 nan 8.240 nan 0.000 0.532 8 P HA -0.107 nan 4.420 nan 0.000 0.216 8 P C 1.381 178.638 177.300 -0.071 0.000 1.154 8 P CA 1.134 64.207 63.100 -0.045 0.000 0.865 8 P CB 0.046 31.729 31.700 -0.029 0.000 0.789 9 E N -0.663 119.498 120.200 -0.066 0.000 2.031 9 E HA -0.179 4.187 4.350 0.026 0.000 0.193 9 E C 1.804 178.287 176.600 -0.196 0.000 0.994 9 E CA 1.365 57.708 56.400 -0.095 0.000 0.800 9 E CB -0.874 28.793 29.700 -0.054 0.000 0.752 9 E HN 0.227 nan 8.360 nan 0.000 0.447 10 D N 0.085 120.365 120.400 -0.200 0.000 2.108 10 D HA -0.181 4.475 4.640 0.026 0.000 0.190 10 D C 2.065 178.080 176.300 -0.475 0.000 0.995 10 D CA 1.042 54.790 54.000 -0.420 0.000 0.834 10 D CB -0.476 40.263 40.800 -0.102 0.000 0.967 10 D HN 0.139 nan 8.370 nan 0.000 0.446 11 I N 0.733 121.170 120.570 -0.222 0.000 2.143 11 I HA -0.340 3.846 4.170 0.026 0.000 0.245 11 I C 2.372 178.383 176.117 -0.177 0.000 1.068 11 I CA 1.494 62.699 61.300 -0.159 0.000 1.326 11 I CB -0.217 37.731 38.000 -0.086 0.000 1.028 11 I HN -0.000 nan 8.210 nan 0.000 0.412 12 E N 1.291 121.388 120.200 -0.173 0.000 2.106 12 E HA -0.208 4.157 4.350 0.026 0.000 0.192 12 E C 2.011 178.504 176.600 -0.179 0.000 0.984 12 E CA 1.552 57.866 56.400 -0.144 0.000 0.806 12 E CB -0.067 29.567 29.700 -0.110 0.000 0.750 12 E HN 0.335 nan 8.360 nan 0.000 0.458 13 K N -0.401 119.817 120.400 -0.304 0.000 2.097 13 K HA -0.094 4.241 4.320 0.026 0.000 0.206 13 K C 2.286 178.748 176.600 -0.231 0.000 1.049 13 K CA 1.650 57.745 56.287 -0.319 0.000 0.933 13 K CB -0.193 31.965 32.500 -0.571 0.000 0.717 13 K HN 0.228 nan 8.250 nan 0.000 0.442 14 M N 0.256 119.685 119.600 -0.285 0.000 2.117 14 M HA -0.180 4.316 4.480 0.026 0.000 0.262 14 M C 2.193 178.464 176.300 -0.048 0.000 1.065 14 M CA 1.504 56.753 55.300 -0.086 0.000 1.114 14 M CB -0.214 32.357 32.600 -0.048 0.000 1.361 14 M HN 0.093 nan 8.290 nan 0.000 0.408 15 R N -0.282 120.173 120.500 -0.075 0.000 2.162 15 R HA -0.224 4.131 4.340 0.026 0.000 0.245 15 R C 2.010 178.289 176.300 -0.035 0.000 1.129 15 R CA 2.139 58.206 56.100 -0.055 0.000 0.940 15 R CB -0.958 29.304 30.300 -0.064 0.000 0.875 15 R HN 0.266 nan 8.270 nan 0.000 0.437 16 V N 0.305 120.195 119.914 -0.040 0.000 2.343 16 V HA -0.238 3.897 4.120 0.026 0.000 0.247 16 V C 2.384 178.475 176.094 -0.004 0.000 1.051 16 V CA 1.987 64.275 62.300 -0.021 0.000 1.036 16 V CB -0.723 31.086 31.823 -0.024 0.000 0.654 16 V HN 0.489 nan 8.190 nan 0.000 0.451 17 A N 0.498 123.321 122.820 0.004 0.000 1.897 17 A HA 0.009 4.345 4.320 0.026 0.000 0.215 17 A C 2.408 180.008 177.584 0.025 0.000 1.181 17 A CA 1.642 53.692 52.037 0.020 0.000 0.620 17 A CB -1.133 17.898 19.000 0.053 0.000 0.821 17 A HN 0.513 nan 8.150 nan 0.000 0.443 18 G N -0.691 108.125 108.800 0.027 0.000 2.422 18 G HA2 -0.227 3.749 3.960 0.026 0.000 0.218 18 G HA3 -0.227 3.749 3.960 0.026 0.000 0.218 18 G C 1.745 176.667 174.900 0.037 0.000 1.146 18 G CA 0.981 46.102 45.100 0.035 0.000 0.769 18 G HN 0.524 nan 8.290 nan 0.000 0.547 19 R N -0.247 120.266 120.500 0.023 0.000 2.062 19 R HA 0.073 4.428 4.340 0.026 0.000 0.231 19 R C 2.666 178.996 176.300 0.050 0.000 1.136 19 R CA 1.011 57.129 56.100 0.029 0.000 0.948 19 R CB -0.400 29.908 30.300 0.014 0.000 0.845 19 R HN 0.350 nan 8.270 nan 0.000 0.430 20 L N 0.181 121.428 121.223 0.040 0.000 1.997 20 L HA -0.265 4.091 4.340 0.026 0.000 0.216 20 L C 2.708 179.624 176.870 0.077 0.000 1.074 20 L CA 1.700 56.571 54.840 0.052 0.000 0.763 20 L CB -0.834 41.234 42.059 0.015 0.000 0.890 20 L HN 0.356 nan 8.230 nan 0.000 0.434 21 A N -0.055 122.800 122.820 0.059 0.000 1.908 21 A HA -0.214 4.122 4.320 0.026 0.000 0.218 21 A C 2.549 180.189 177.584 0.095 0.000 1.181 21 A CA 2.029 54.108 52.037 0.070 0.000 0.627 21 A CB -0.765 18.270 19.000 0.058 0.000 0.818 21 A HN 0.461 nan 8.150 nan 0.000 0.445 22 A N -0.227 122.651 122.820 0.097 0.000 1.883 22 A HA -0.207 4.129 4.320 0.026 0.000 0.217 22 A C 1.906 179.555 177.584 0.109 0.000 1.186 22 A CA 1.722 53.824 52.037 0.109 0.000 0.624 22 A CB -0.602 18.458 19.000 0.100 0.000 0.822 22 A HN 0.649 nan 8.150 nan 0.000 0.444 23 E N -0.319 119.949 120.200 0.113 0.000 2.204 23 E HA -0.101 4.265 4.350 0.026 0.000 0.195 23 E C 1.907 178.589 176.600 0.137 0.000 0.990 23 E CA 1.030 57.511 56.400 0.134 0.000 0.821 23 E CB -0.268 29.540 29.700 0.180 0.000 0.750 23 E HN 0.440 nan 8.360 nan 0.000 0.477 24 V N 1.390 121.398 119.914 0.158 0.000 2.332 24 V HA -0.272 3.864 4.120 0.026 0.000 0.248 24 V C 2.253 178.383 176.094 0.059 0.000 1.055 24 V CA 1.539 63.906 62.300 0.111 0.000 1.038 24 V CB -0.420 31.484 31.823 0.135 0.000 0.651 24 V HN 0.290 nan 8.190 nan 0.000 0.450 25 L N -0.591 120.702 121.223 0.116 0.000 2.109 25 L HA -0.139 4.217 4.340 0.026 0.000 0.207 25 L C 2.559 179.548 176.870 0.198 0.000 1.086 25 L CA 1.387 56.343 54.840 0.194 0.000 0.760 25 L CB -0.523 41.637 42.059 0.168 0.000 0.910 25 L HN 0.380 nan 8.230 nan 0.000 0.437 26 E N -0.194 120.077 120.200 0.119 0.000 2.031 26 E HA -0.273 4.093 4.350 0.026 0.000 0.193 26 E C 2.193 178.818 176.600 0.042 0.000 0.994 26 E CA 1.334 57.788 56.400 0.090 0.000 0.800 26 E CB -0.200 29.541 29.700 0.069 0.000 0.752 26 E HN 0.292 nan 8.360 nan 0.000 0.447 27 M N 0.943 120.510 119.600 -0.054 0.000 2.106 27 M HA -0.177 4.319 4.480 0.026 0.000 0.259 27 M C 2.126 178.411 176.300 -0.025 0.000 1.068 27 M CA 1.475 56.674 55.300 -0.168 0.000 1.100 27 M CB -0.309 31.900 32.600 -0.651 0.000 1.351 27 M HN 0.150 nan 8.290 nan 0.000 0.404 28 I N 0.770 121.344 120.570 0.006 0.000 2.761 28 I HA -0.126 4.060 4.170 0.026 0.000 0.261 28 I C 2.238 178.381 176.117 0.042 0.000 1.198 28 I CA 0.834 62.169 61.300 0.058 0.000 1.482 28 I CB -0.544 37.419 38.000 -0.063 0.000 1.100 28 I HN 0.334 nan 8.210 nan 0.000 0.445 29 E N 1.311 121.554 120.200 0.071 0.000 2.086 29 E HA -0.227 4.139 4.350 0.026 0.000 0.200 29 E C -0.495 176.084 176.600 -0.035 0.000 1.012 29 E CA 2.029 58.481 56.400 0.086 0.000 0.812 29 E CB -1.258 28.591 29.700 0.249 0.000 0.743 29 E HN 0.332 nan 8.360 nan 0.000 0.453 30 P HA -0.140 nan 4.420 nan 0.000 0.216 30 P C 0.927 178.044 177.300 -0.304 0.000 1.150 30 P CA 1.311 64.262 63.100 -0.249 0.000 0.837 30 P CB -0.433 31.020 31.700 -0.412 0.000 0.786 31 Y N -1.033 119.200 120.300 -0.113 0.000 2.571 31 Y HA -0.009 4.555 4.550 0.023 0.000 0.294 31 Y C 1.109 176.913 175.900 -0.159 0.000 1.141 31 Y CA -0.034 57.991 58.100 -0.124 0.000 1.308 31 Y CB -0.835 37.546 38.460 -0.131 0.000 1.002 31 Y HN -0.297 nan 8.280 nan 0.000 0.551 32 V N 2.798 122.648 119.914 -0.106 0.000 2.326 32 V HA 0.121 4.257 4.120 0.026 0.000 0.249 32 V C -0.091 175.949 176.094 -0.091 0.000 1.114 32 V CA 0.028 62.214 62.300 -0.191 0.000 1.028 32 V CB -0.594 30.927 31.823 -0.503 0.000 1.170 32 V HN 0.068 nan 8.190 nan 0.000 0.494 33 K N 4.440 124.807 120.400 -0.055 0.000 2.508 33 K HA 0.553 4.889 4.320 0.026 0.000 0.260 33 K C -2.960 173.628 176.600 -0.021 0.000 0.949 33 K CA -2.735 53.534 56.287 -0.030 0.000 0.834 33 K CB 2.089 34.572 32.500 -0.028 0.000 1.365 33 K HN 0.038 nan 8.250 nan 0.000 0.437 34 P HA 0.017 nan 4.420 nan 0.000 0.264 34 P C 0.744 178.040 177.300 -0.008 0.000 1.179 34 P CA 1.358 64.452 63.100 -0.009 0.000 0.763 34 P CB 0.454 32.151 31.700 -0.005 0.000 0.806 35 G N 1.193 109.989 108.800 -0.007 0.000 2.454 35 G HA2 -0.282 3.694 3.960 0.026 0.000 0.225 35 G HA3 -0.282 3.694 3.960 0.026 0.000 0.225 35 G C 0.356 175.252 174.900 -0.007 0.000 1.138 35 G CA 0.030 45.126 45.100 -0.006 0.000 0.667 35 G HN 0.686 nan 8.290 nan 0.000 0.512 36 V N 2.965 122.875 119.914 -0.008 0.000 2.814 36 V HA 0.433 4.569 4.120 0.026 0.000 0.307 36 V C 1.221 177.303 176.094 -0.021 0.000 1.089 36 V CA 0.971 63.265 62.300 -0.011 0.000 1.212 36 V CB 1.287 33.106 31.823 -0.007 0.000 0.912 36 V HN 1.504 nan 8.190 nan 0.000 0.497 37 S N 3.153 118.838 115.700 -0.024 0.000 2.585 37 S HA 0.250 4.736 4.470 0.026 0.000 0.277 37 S C 1.292 175.870 174.600 -0.037 0.000 1.241 37 S CA 0.061 58.245 58.200 -0.027 0.000 1.041 37 S CB 1.490 64.675 63.200 -0.025 0.000 0.987 37 S HN 1.102 nan 8.310 nan 0.000 0.512 38 T N 0.146 114.680 114.554 -0.033 0.000 2.759 38 T HA -0.038 4.328 4.350 0.026 0.000 0.269 38 T C 2.014 176.690 174.700 -0.041 0.000 1.042 38 T CA 1.424 63.502 62.100 -0.036 0.000 1.140 38 T CB -1.460 67.396 68.868 -0.020 0.000 0.864 38 T HN 0.878 nan 8.240 nan 0.000 0.455 39 G N 1.604 110.381 108.800 -0.038 0.000 2.469 39 G HA2 -0.287 3.689 3.960 0.026 0.000 0.219 39 G HA3 -0.287 3.689 3.960 0.026 0.000 0.219 39 G C 1.454 176.321 174.900 -0.055 0.000 1.150 39 G CA 1.172 46.245 45.100 -0.044 0.000 0.763 39 G HN 0.790 nan 8.290 nan 0.000 0.561 40 E N 0.201 120.365 120.200 -0.060 0.000 2.072 40 E HA -0.015 4.350 4.350 0.026 0.000 0.190 40 E C 2.437 178.967 176.600 -0.117 0.000 0.982 40 E CA 0.413 56.765 56.400 -0.079 0.000 0.803 40 E CB -0.370 29.290 29.700 -0.067 0.000 0.755 40 E HN 0.420 nan 8.360 nan 0.000 0.453 41 L N 0.979 122.135 121.223 -0.110 0.000 2.043 41 L HA -0.226 4.130 4.340 0.026 0.000 0.212 41 L C 2.456 179.257 176.870 -0.114 0.000 1.075 41 L CA 1.842 56.600 54.840 -0.136 0.000 0.752 41 L CB -0.619 41.370 42.059 -0.118 0.000 0.891 41 L HN 0.315 nan 8.230 nan 0.000 0.432 42 D N -0.093 120.263 120.400 -0.073 0.000 2.104 42 D HA -0.199 4.457 4.640 0.026 0.000 0.194 42 D C 2.332 178.600 176.300 -0.054 0.000 0.994 42 D CA 1.367 55.339 54.000 -0.046 0.000 0.830 42 D CB 0.093 40.873 40.800 -0.033 0.000 0.959 42 D HN 0.067 nan 8.370 nan 0.000 0.452 43 R N -0.230 120.229 120.500 -0.069 0.000 2.083 43 R HA -0.113 4.243 4.340 0.026 0.000 0.237 43 R C 2.577 178.826 176.300 -0.085 0.000 1.137 43 R CA 1.438 57.497 56.100 -0.068 0.000 0.951 43 R CB -0.436 29.822 30.300 -0.070 0.000 0.851 43 R HN 0.362 nan 8.270 nan 0.000 0.434 44 I N 0.028 120.509 120.570 -0.147 0.000 2.163 44 I HA -0.387 3.799 4.170 0.026 0.000 0.243 44 I C 2.525 178.578 176.117 -0.108 0.000 1.085 44 I CA 1.183 62.359 61.300 -0.207 0.000 1.347 44 I CB -0.446 37.285 38.000 -0.449 0.000 1.044 44 I HN 0.282 nan 8.210 nan 0.000 0.408 45 C N 0.290 119.540 119.300 -0.084 0.000 2.429 45 C HA -0.166 4.310 4.460 0.026 0.000 0.277 45 C C 2.718 177.741 174.990 0.054 0.000 1.262 45 C CA 1.255 60.269 59.018 -0.006 0.000 1.733 45 C CB -1.543 26.192 27.740 -0.008 0.000 2.010 45 C HN 0.574 nan 8.230 nan 0.000 0.483 46 N N 0.632 119.343 118.700 0.018 0.000 2.142 46 N HA -0.147 4.609 4.740 0.026 0.000 0.186 46 N C 1.085 176.607 175.510 0.021 0.000 1.023 46 N CA 1.522 54.584 53.050 0.020 0.000 0.852 46 N CB -0.190 38.299 38.487 0.003 0.000 0.998 46 N HN 0.457 nan 8.380 nan 0.000 0.424 47 D N -0.208 120.201 120.400 0.016 0.000 2.092 47 D HA -0.185 4.471 4.640 0.026 0.000 0.193 47 D C 1.649 177.969 176.300 0.034 0.000 0.994 47 D CA 1.171 55.180 54.000 0.015 0.000 0.828 47 D CB -0.362 40.441 40.800 0.004 0.000 0.963 47 D HN 0.339 nan 8.370 nan 0.000 0.450 48 Y N 0.848 121.108 120.300 -0.066 0.000 2.053 48 Y HA -0.272 4.297 4.550 0.033 0.000 0.277 48 Y C 2.173 178.030 175.900 -0.071 0.000 1.159 48 Y CA 1.491 59.551 58.100 -0.066 0.000 1.125 48 Y CB -0.234 38.194 38.460 -0.053 0.000 0.969 48 Y HN -0.031 nan 8.280 nan 0.000 0.492 49 I N -1.133 119.451 120.570 0.023 0.000 2.248 49 I HA -0.358 3.828 4.170 0.026 0.000 0.248 49 I C 2.067 178.124 176.117 -0.100 0.000 1.107 49 I CA 1.372 62.639 61.300 -0.054 0.000 1.373 49 I CB -0.412 37.595 38.000 0.013 0.000 1.055 49 I HN 0.151 nan 8.210 nan 0.000 0.418 50 V N 0.530 120.405 119.914 -0.066 0.000 2.446 50 V HA -0.153 3.983 4.120 0.026 0.000 0.244 50 V C 1.716 177.775 176.094 -0.058 0.000 1.039 50 V CA 2.021 64.296 62.300 -0.041 0.000 1.045 50 V CB -0.618 31.198 31.823 -0.011 0.000 0.681 50 V HN 0.455 nan 8.190 nan 0.000 0.459 51 N N -0.529 118.101 118.700 -0.116 0.000 2.387 51 N HA -0.018 4.738 4.740 0.026 0.000 0.176 51 N C 1.606 176.904 175.510 -0.353 0.000 1.022 51 N CA 0.854 53.835 53.050 -0.115 0.000 0.883 51 N CB 0.256 38.704 38.487 -0.064 0.000 1.019 51 N HN 0.530 nan 8.380 nan 0.000 0.435 52 E N 1.024 120.930 120.200 -0.491 0.000 2.206 52 E HA 0.033 4.399 4.350 0.026 0.000 0.195 52 E C 1.484 177.605 176.600 -0.798 0.000 0.935 52 E CA 0.307 56.312 56.400 -0.658 0.000 0.875 52 E CB -0.045 29.293 29.700 -0.603 0.000 0.841 52 E HN 0.298 nan 8.360 nan 0.000 0.477 53 Q N 0.350 119.747 119.800 -0.672 0.000 2.224 53 Q HA -0.082 4.274 4.340 0.026 0.000 0.203 53 Q C -0.214 175.640 176.000 -0.244 0.000 0.970 53 Q CA 0.669 56.220 55.803 -0.421 0.000 0.865 53 Q CB 0.014 28.575 28.738 -0.296 0.000 0.922 53 Q HN 0.339 nan 8.270 nan 0.000 0.445 54 H N -1.791 117.204 119.070 -0.126 0.000 2.826 54 H HA -0.138 4.435 4.556 0.028 0.000 0.306 54 H C -0.479 174.807 175.328 -0.070 0.000 1.235 54 H CA 0.817 56.815 56.048 -0.082 0.000 1.150 54 H CB -1.888 27.832 29.762 -0.070 0.000 1.409 54 H HN 0.388 nan 8.280 nan 0.000 0.420 55 A N -0.274 122.550 122.820 0.007 0.000 2.437 55 A HA 0.865 5.201 4.320 0.026 0.000 0.288 55 A C 0.257 177.823 177.584 -0.029 0.000 1.201 55 A CA -0.123 51.901 52.037 -0.021 0.000 0.795 55 A CB 2.028 21.000 19.000 -0.045 0.000 1.359 55 A HN 0.575 nan 8.150 nan 0.000 0.435 56 V N -1.436 118.447 119.914 -0.051 0.000 2.715 56 V HA 0.798 4.934 4.120 0.026 0.000 0.310 56 V C 0.121 176.178 176.094 -0.062 0.000 1.054 56 V CA -0.207 62.065 62.300 -0.047 0.000 0.928 56 V CB 1.476 33.277 31.823 -0.037 0.000 1.007 56 V HN 1.209 nan 8.190 nan 0.000 0.437 57 S N 3.024 118.706 115.700 -0.029 0.000 2.505 57 S HA 0.530 5.016 4.470 0.026 0.000 0.276 57 S C 1.315 175.897 174.600 -0.029 0.000 1.274 57 S CA 0.060 58.244 58.200 -0.027 0.000 1.053 57 S CB 0.869 64.081 63.200 0.020 0.000 0.919 57 S HN 1.704 nan 8.310 nan 0.000 0.490 58 A N 4.088 126.840 122.820 -0.113 0.000 2.119 58 A HA 0.012 4.348 4.320 0.026 0.000 0.217 58 A C 2.050 179.683 177.584 0.083 0.000 1.153 58 A CA 0.970 52.926 52.037 -0.136 0.000 0.692 58 A CB -0.853 17.826 19.000 -0.535 0.000 0.799 58 A HN 0.923 nan 8.150 nan 0.000 0.458 59 C N -1.332 118.042 119.300 0.124 0.000 2.485 59 C HA 0.224 4.700 4.460 0.026 0.000 0.278 59 C C 1.027 176.256 174.990 0.398 0.000 1.356 59 C CA -0.447 58.731 59.018 0.266 0.000 1.747 59 C CB -1.311 26.509 27.740 0.133 0.000 2.001 59 C HN 0.578 nan 8.230 nan 0.000 0.501 60 L N 1.758 123.146 121.223 0.276 0.000 2.500 60 L HA 0.470 4.826 4.340 0.026 0.000 0.272 60 L C 1.177 178.175 176.870 0.213 0.000 1.149 60 L CA 1.456 56.424 54.840 0.213 0.000 0.897 60 L CB -0.336 41.787 42.059 0.107 0.000 1.178 60 L HN 0.553 nan 8.230 nan 0.000 0.473 61 G N 3.584 112.498 108.800 0.191 0.000 2.234 61 G HA2 -0.365 3.611 3.960 0.026 0.000 0.260 61 G HA3 -0.365 3.611 3.960 0.026 0.000 0.260 61 G C 0.162 175.219 174.900 0.263 0.000 0.987 61 G CA 0.368 45.574 45.100 0.177 0.000 0.625 61 G HN 0.830 nan 8.290 nan 0.000 0.532 62 Y N 3.060 123.515 120.300 0.258 0.000 2.650 62 Y HA 0.369 4.935 4.550 0.027 0.000 0.342 62 Y C 1.505 177.672 175.900 0.443 0.000 1.110 62 Y CA 0.569 58.861 58.100 0.320 0.000 1.438 62 Y CB -0.577 38.106 38.460 0.372 0.000 1.181 62 Y HN 0.485 nan 8.280 nan 0.000 0.526 63 H N 3.986 122.876 119.070 -0.298 0.000 2.731 63 H HA -0.248 4.324 4.556 0.027 0.000 0.305 63 H C 1.417 176.893 175.328 0.246 0.000 1.132 63 H CA 1.016 57.006 56.048 -0.097 0.000 1.148 63 H CB -1.295 28.330 29.762 -0.228 0.000 1.379 63 H HN 1.163 nan 8.280 nan 0.000 0.398 64 G N -0.564 108.417 108.800 0.301 0.000 2.176 64 G HA2 -0.379 3.596 3.960 0.026 0.000 0.253 64 G HA3 -0.379 3.596 3.960 0.026 0.000 0.253 64 G C 0.059 175.163 174.900 0.340 0.000 0.979 64 G CA 0.239 45.528 45.100 0.316 0.000 0.641 64 G HN 0.605 nan 8.290 nan 0.000 0.530 65 Y N 2.901 123.280 120.300 0.132 0.000 2.865 65 Y HA 0.273 4.839 4.550 0.026 0.000 0.338 65 Y C -0.425 175.304 175.900 -0.285 0.000 1.269 65 Y CA -0.444 57.352 58.100 -0.507 0.000 1.585 65 Y CB 0.939 39.111 38.460 -0.480 0.000 1.224 65 Y HN 0.119 nan 8.280 nan 0.000 0.554 66 P HA 0.002 nan 4.420 nan 0.000 0.245 66 P C -0.311 176.657 177.300 -0.553 0.000 1.206 66 P CA 0.911 63.643 63.100 -0.613 0.000 0.781 66 P CB 0.650 32.078 31.700 -0.453 0.000 0.994 67 K N -1.215 118.693 120.400 -0.820 0.000 2.208 67 K HA 0.470 4.806 4.320 0.026 0.000 0.241 67 K C 0.968 177.583 176.600 0.025 0.000 1.087 67 K CA -0.725 55.376 56.287 -0.310 0.000 0.883 67 K CB 0.491 32.840 32.500 -0.253 0.000 1.360 67 K HN -0.346 nan 8.250 nan 0.000 0.496 68 S N -0.395 115.365 115.700 0.099 0.000 2.506 68 S HA 0.117 4.603 4.470 0.026 0.000 0.219 68 S C 0.532 175.222 174.600 0.150 0.000 1.031 68 S CA -0.258 58.018 58.200 0.127 0.000 0.911 68 S CB 0.462 63.694 63.200 0.053 0.000 0.812 68 S HN 0.427 nan 8.310 nan 0.000 0.497 69 V N -1.633 118.376 119.914 0.157 0.000 3.130 69 V HA 0.680 4.816 4.120 0.026 0.000 0.310 69 V C -0.951 175.223 176.094 0.133 0.000 1.158 69 V CA -1.332 61.030 62.300 0.104 0.000 1.029 69 V CB 1.210 33.070 31.823 0.062 0.000 1.057 69 V HN 0.081 nan 8.190 nan 0.000 0.436 70 C N 2.380 121.719 119.300 0.065 0.000 2.329 70 C HA 0.743 5.219 4.460 0.026 0.000 0.329 70 C C 0.033 175.064 174.990 0.069 0.000 1.275 70 C CA -0.357 58.707 59.018 0.077 0.000 1.726 70 C CB -0.185 27.566 27.740 0.018 0.000 2.291 70 C HN 0.746 nan 8.230 nan 0.000 0.514 71 I N 2.916 123.529 120.570 0.072 0.000 2.410 71 I HA 0.303 4.489 4.170 0.026 0.000 0.286 71 I C -0.163 175.977 176.117 0.039 0.000 1.009 71 I CA 0.315 61.641 61.300 0.043 0.000 1.111 71 I CB 1.385 39.399 38.000 0.022 0.000 1.262 71 I HN 0.575 nan 8.210 nan 0.000 0.443 72 S N 7.014 122.728 115.700 0.024 0.000 2.498 72 S HA 0.622 5.107 4.470 0.026 0.000 0.317 72 S C -0.365 174.236 174.600 0.001 0.000 1.090 72 S CA -0.460 57.746 58.200 0.011 0.000 1.089 72 S CB 1.343 64.535 63.200 -0.013 0.000 0.997 72 S HN 0.348 nan 8.310 nan 0.000 0.470 73 I N 3.817 124.389 120.570 0.003 0.000 2.377 73 I HA 0.340 4.526 4.170 0.026 0.000 0.293 73 I C 0.767 176.879 176.117 -0.007 0.000 0.987 73 I CA -0.445 60.855 61.300 -0.000 0.000 1.185 73 I CB 1.018 39.020 38.000 0.003 0.000 1.341 73 I HN 0.599 nan 8.210 nan 0.000 0.455 74 N N 4.132 122.824 118.700 -0.014 0.000 2.394 74 N HA -0.312 4.444 4.740 0.026 0.000 0.164 74 N C 1.266 176.761 175.510 -0.026 0.000 0.420 74 N CA 2.302 55.340 53.050 -0.020 0.000 1.547 74 N CB -0.657 37.824 38.487 -0.010 0.000 1.343 74 N HN 0.840 nan 8.380 nan 0.000 0.403 75 E N 2.283 122.473 120.200 -0.017 0.000 2.479 75 E HA 0.112 4.478 4.350 0.026 0.000 0.193 75 E C 0.162 176.753 176.600 -0.014 0.000 1.049 75 E CA 0.183 56.573 56.400 -0.017 0.000 0.870 75 E CB -0.030 29.666 29.700 -0.008 0.000 0.944 75 E HN 0.324 nan 8.360 nan 0.000 0.492 76 V N 2.414 122.321 119.914 -0.012 0.000 2.470 76 V HA -0.023 4.113 4.120 0.026 0.000 0.276 76 V C 1.545 177.619 176.094 -0.034 0.000 1.040 76 V CA -0.141 62.154 62.300 -0.010 0.000 1.008 76 V CB 1.407 33.235 31.823 0.007 0.000 0.990 76 V HN 0.033 nan 8.190 nan 0.000 0.477 77 V N 4.117 124.003 119.914 -0.047 0.000 2.446 77 V HA -0.017 4.118 4.120 0.026 0.000 0.244 77 V C 0.769 176.781 176.094 -0.137 0.000 1.039 77 V CA 1.456 63.711 62.300 -0.075 0.000 1.045 77 V CB 0.098 31.893 31.823 -0.047 0.000 0.681 77 V HN 1.087 nan 8.190 nan 0.000 0.459 78 C N -2.811 116.376 119.300 -0.188 0.000 3.253 78 C HA 0.500 4.976 4.460 0.026 0.000 0.342 78 C C 0.213 175.085 174.990 -0.196 0.000 1.306 78 C CA -0.639 58.201 59.018 -0.297 0.000 1.207 78 C CB 0.465 27.832 27.740 -0.623 0.000 1.479 78 C HN 0.718 nan 8.230 nan 0.000 0.469 79 H N -0.690 118.348 119.070 -0.054 0.000 2.958 79 H HA -0.131 4.441 4.556 0.026 0.000 0.274 79 H C 0.964 176.368 175.328 0.128 0.000 1.184 79 H CA 0.582 56.649 56.048 0.032 0.000 1.143 79 H CB -1.348 28.506 29.762 0.152 0.000 1.297 79 H HN 1.308 nan 8.280 nan 0.000 0.356 80 G N 0.923 109.825 108.800 0.170 0.000 2.380 80 G HA2 0.358 4.334 3.960 0.026 0.000 0.242 80 G HA3 0.358 4.334 3.960 0.026 0.000 0.242 80 G C 0.267 175.262 174.900 0.158 0.000 1.298 80 G CA -0.301 44.884 45.100 0.143 0.000 0.878 80 G HN 0.341 nan 8.290 nan 0.000 0.542 81 I N 3.846 124.495 120.570 0.130 0.000 2.304 81 I HA 0.170 4.356 4.170 0.026 0.000 0.291 81 I C -1.920 174.207 176.117 0.017 0.000 1.018 81 I CA -1.899 59.439 61.300 0.063 0.000 1.260 81 I CB 1.816 39.810 38.000 -0.010 0.000 1.390 81 I HN 0.250 nan 8.210 nan 0.000 0.475 82 P HA -0.065 nan 4.420 nan 0.000 0.261 82 P C -0.888 176.391 177.300 -0.035 0.000 1.173 82 P CA 0.475 63.566 63.100 -0.015 0.000 0.760 82 P CB 0.348 32.035 31.700 -0.021 0.000 0.783 83 D N 2.486 122.872 120.400 -0.024 0.000 2.763 83 D HA 0.079 4.735 4.640 0.026 0.000 0.235 83 D C 0.250 176.537 176.300 -0.021 0.000 1.334 83 D CA -0.422 53.564 54.000 -0.022 0.000 0.950 83 D CB 0.864 41.659 40.800 -0.009 0.000 1.433 83 D HN 0.052 nan 8.370 nan 0.000 0.580 84 D N 2.526 122.911 120.400 -0.025 0.000 2.239 84 D HA -0.144 4.511 4.640 0.026 0.000 0.202 84 D C 1.503 177.793 176.300 -0.016 0.000 0.993 84 D CA 1.331 55.317 54.000 -0.022 0.000 0.874 84 D CB 0.129 40.915 40.800 -0.023 0.000 0.922 84 D HN 0.504 nan 8.370 nan 0.000 0.464 85 A N -0.486 122.328 122.820 -0.012 0.000 2.238 85 A HA 0.047 4.383 4.320 0.026 0.000 0.210 85 A C 1.140 178.721 177.584 -0.005 0.000 1.179 85 A CA -0.020 52.013 52.037 -0.007 0.000 0.827 85 A CB 0.115 19.112 19.000 -0.004 0.000 0.856 85 A HN -0.047 nan 8.150 nan 0.000 0.488 86 K N 0.928 121.325 120.400 -0.006 0.000 2.234 86 K HA 0.585 4.921 4.320 0.026 0.000 0.277 86 K C -1.004 175.591 176.600 -0.008 0.000 1.038 86 K CA -0.109 56.176 56.287 -0.004 0.000 0.888 86 K CB 0.275 32.776 32.500 0.000 0.000 1.091 86 K HN 0.264 nan 8.250 nan 0.000 0.467 87 L N 5.548 126.767 121.223 -0.007 0.000 2.334 87 L HA 0.465 4.821 4.340 0.026 0.000 0.276 87 L C -0.215 176.649 176.870 -0.010 0.000 1.014 87 L CA -1.235 53.600 54.840 -0.010 0.000 0.815 87 L CB 1.349 43.404 42.059 -0.007 0.000 1.268 87 L HN 0.484 nan 8.230 nan 0.000 0.428 88 L N 3.242 124.457 121.223 -0.014 0.000 2.397 88 L HA 0.333 4.689 4.340 0.026 0.000 0.271 88 L C 0.075 176.940 176.870 -0.008 0.000 1.148 88 L CA -0.182 54.650 54.840 -0.014 0.000 0.825 88 L CB 0.596 42.640 42.059 -0.024 0.000 1.117 88 L HN 0.633 nan 8.230 nan 0.000 0.456 89 K N 0.185 120.583 120.400 -0.004 0.000 2.443 89 K HA 0.396 4.732 4.320 0.026 0.000 0.251 89 K C -1.119 175.483 176.600 0.002 0.000 0.972 89 K CA -1.056 55.230 56.287 -0.001 0.000 0.833 89 K CB 1.738 34.238 32.500 0.000 0.000 1.317 89 K HN 0.362 nan 8.250 nan 0.000 0.441 90 D N -0.006 120.396 120.400 0.003 0.000 2.703 90 D HA 0.082 4.738 4.640 0.026 0.000 0.225 90 D C 1.125 177.429 176.300 0.008 0.000 1.119 90 D CA 3.047 57.051 54.000 0.007 0.000 0.845 90 D CB 0.167 40.971 40.800 0.006 0.000 1.182 90 D HN 0.803 nan 8.370 nan 0.000 0.493 91 G N 2.860 111.667 108.800 0.012 0.000 2.308 91 G HA2 -0.267 3.709 3.960 0.026 0.000 0.221 91 G HA3 -0.267 3.709 3.960 0.026 0.000 0.221 91 G C 0.115 175.022 174.900 0.012 0.000 1.032 91 G CA 0.061 45.168 45.100 0.012 0.000 0.623 91 G HN 0.657 nan 8.290 nan 0.000 0.506 92 D N 1.594 122.001 120.400 0.011 0.000 2.472 92 D HA 0.411 5.067 4.640 0.026 0.000 0.237 92 D C 1.140 177.450 176.300 0.016 0.000 1.141 92 D CA 0.705 54.711 54.000 0.010 0.000 0.875 92 D CB 0.603 41.408 40.800 0.009 0.000 1.192 92 D HN 0.874 nan 8.370 nan 0.000 0.450 93 I N -1.116 119.458 120.570 0.007 0.000 2.377 93 I HA 0.577 4.763 4.170 0.026 0.000 0.293 93 I C -0.940 175.183 176.117 0.010 0.000 0.987 93 I CA -0.853 60.453 61.300 0.009 0.000 1.185 93 I CB 1.674 39.664 38.000 -0.016 0.000 1.341 93 I HN -0.105 nan 8.210 nan 0.000 0.455 94 V N 5.585 125.526 119.914 0.045 0.000 2.577 94 V HA 0.397 4.532 4.120 0.026 0.000 0.303 94 V C -0.309 175.839 176.094 0.089 0.000 1.042 94 V CA -0.611 61.726 62.300 0.062 0.000 0.872 94 V CB 1.538 33.407 31.823 0.077 0.000 0.998 94 V HN 0.874 nan 8.190 nan 0.000 0.423 95 N N 4.209 122.924 118.700 0.025 0.000 2.438 95 N HA 0.584 5.340 4.740 0.026 0.000 0.282 95 N C -1.329 174.226 175.510 0.076 0.000 1.037 95 N CA -0.346 52.704 53.050 -0.001 0.000 0.942 95 N CB 1.605 40.041 38.487 -0.085 0.000 1.136 95 N HN 0.651 nan 8.380 nan 0.000 0.481 96 I N 1.900 122.562 120.570 0.154 0.000 2.406 96 I HA 0.174 4.360 4.170 0.026 0.000 0.290 96 I C -0.466 175.705 176.117 0.090 0.000 0.999 96 I CA -0.785 60.594 61.300 0.132 0.000 1.124 96 I CB 1.788 39.895 38.000 0.179 0.000 1.289 96 I HN 0.362 nan 8.210 nan 0.000 0.441 97 D N 6.492 126.929 120.400 0.061 0.000 2.381 97 D HA 0.417 5.073 4.640 0.026 0.000 0.235 97 D C -1.033 175.308 176.300 0.067 0.000 1.068 97 D CA -0.223 53.812 54.000 0.058 0.000 0.832 97 D CB 1.785 42.619 40.800 0.056 0.000 1.101 97 D HN 0.099 nan 8.370 nan 0.000 0.515 98 V N 3.431 123.387 119.914 0.070 0.000 2.483 98 V HA 0.577 4.713 4.120 0.026 0.000 0.295 98 V C 0.187 176.306 176.094 0.041 0.000 1.035 98 V CA -0.472 61.864 62.300 0.058 0.000 0.896 98 V CB 1.978 33.841 31.823 0.066 0.000 0.986 98 V HN 0.630 nan 8.190 nan 0.000 0.447 99 T N 3.789 118.337 114.554 -0.010 0.000 2.928 99 T HA 0.597 4.962 4.350 0.026 0.000 0.296 99 T C -0.584 174.025 174.700 -0.150 0.000 1.000 99 T CA -0.507 61.525 62.100 -0.114 0.000 0.989 99 T CB 1.662 70.323 68.868 -0.344 0.000 1.005 99 T HN 0.760 nan 8.240 nan 0.000 0.442 100 V N 1.256 121.091 119.914 -0.131 0.000 2.864 100 V HA 0.805 4.941 4.120 0.026 0.000 0.314 100 V C -0.881 175.069 176.094 -0.240 0.000 1.073 100 V CA -1.199 61.017 62.300 -0.140 0.000 0.956 100 V CB 1.553 33.337 31.823 -0.066 0.000 1.023 100 V HN 0.877 nan 8.190 nan 0.000 0.435 101 I N 2.869 123.259 120.570 -0.300 0.000 2.362 101 I HA 0.676 4.862 4.170 0.026 0.000 0.289 101 I C -0.389 175.615 176.117 -0.188 0.000 0.994 101 I CA -0.555 60.499 61.300 -0.410 0.000 1.158 101 I CB 1.682 39.361 38.000 -0.535 0.000 1.315 101 I HN 0.708 nan 8.210 nan 0.000 0.451 102 K N 4.876 125.211 120.400 -0.110 0.000 2.578 102 K HA 0.326 4.662 4.320 0.026 0.000 0.250 102 K C -0.670 175.951 176.600 0.035 0.000 0.955 102 K CA -0.234 56.035 56.287 -0.030 0.000 0.825 102 K CB 0.862 33.356 32.500 -0.010 0.000 1.151 102 K HN 0.525 nan 8.250 nan 0.000 0.432 103 D N 3.537 123.958 120.400 0.035 0.000 2.835 103 D HA -0.143 4.513 4.640 0.026 0.000 0.230 103 D C 0.604 177.013 176.300 0.182 0.000 1.130 103 D CA 2.314 56.368 54.000 0.089 0.000 0.738 103 D CB -1.077 39.779 40.800 0.092 0.000 1.090 103 D HN 1.001 nan 8.370 nan 0.000 0.433 104 G N -1.885 106.947 108.800 0.053 0.000 2.213 104 G HA2 -0.262 3.714 3.960 0.026 0.000 0.236 104 G HA3 -0.262 3.714 3.960 0.026 0.000 0.236 104 G C 0.243 174.984 174.900 -0.265 0.000 0.991 104 G CA 0.086 45.145 45.100 -0.068 0.000 0.629 104 G HN 0.455 nan 8.290 nan 0.000 0.517 105 F N 0.565 120.478 119.950 -0.060 0.000 2.551 105 F HA 0.727 5.269 4.527 0.025 0.000 0.316 105 F C 0.369 176.106 175.800 -0.106 0.000 1.089 105 F CA -1.000 57.001 58.000 0.001 0.000 0.915 105 F CB 1.708 40.721 39.000 0.022 0.000 1.186 105 F HN 0.034 nan 8.300 nan 0.000 0.456 106 H N 0.310 119.427 119.070 0.078 0.000 2.463 106 H HA 0.621 5.192 4.556 0.025 0.000 0.332 106 H C 0.176 175.511 175.328 0.012 0.000 1.127 106 H CA -0.876 55.150 56.048 -0.037 0.000 1.238 106 H CB 1.463 31.131 29.762 -0.157 0.000 1.478 106 H HN 0.749 nan 8.280 nan 0.000 0.499 107 G N 1.034 109.879 108.800 0.075 0.000 2.461 107 G HA2 0.431 4.407 3.960 0.026 0.000 0.323 107 G HA3 0.431 4.407 3.960 0.026 0.000 0.323 107 G C -1.254 173.675 174.900 0.048 0.000 1.229 107 G CA -0.463 44.677 45.100 0.066 0.000 0.941 107 G HN 0.602 nan 8.290 nan 0.000 0.477 108 D N 0.010 120.458 120.400 0.080 0.000 2.855 108 D HA 0.632 5.288 4.640 0.026 0.000 0.241 108 D C -0.777 175.591 176.300 0.113 0.000 1.277 108 D CA -0.229 53.833 54.000 0.103 0.000 0.918 108 D CB 2.181 43.093 40.800 0.187 0.000 1.462 108 D HN 0.388 nan 8.370 nan 0.000 0.559 109 T N 1.087 115.701 114.554 0.100 0.000 2.885 109 T HA 0.682 5.048 4.350 0.026 0.000 0.322 109 T C -1.739 172.986 174.700 0.042 0.000 1.387 109 T CA -0.338 61.807 62.100 0.076 0.000 1.041 109 T CB 0.948 69.882 68.868 0.110 0.000 1.287 109 T HN 0.480 nan 8.240 nan 0.000 0.491 110 S N 2.443 118.132 115.700 -0.018 0.000 2.570 110 S HA 0.880 5.366 4.470 0.026 0.000 0.270 110 S C -1.515 172.980 174.600 -0.176 0.000 1.149 110 S CA -0.893 57.273 58.200 -0.056 0.000 0.837 110 S CB 2.005 65.178 63.200 -0.045 0.000 1.124 110 S HN 1.105 nan 8.310 nan 0.000 0.465 111 K N 0.359 120.577 120.400 -0.304 0.000 2.522 111 K HA 0.637 4.973 4.320 0.026 0.000 0.275 111 K C -1.212 174.921 176.600 -0.777 0.000 1.006 111 K CA -1.165 54.732 56.287 -0.649 0.000 0.890 111 K CB 1.162 33.391 32.500 -0.452 0.000 1.475 111 K HN 0.473 nan 8.250 nan 0.000 0.441 112 M N 1.862 120.820 119.600 -1.071 0.000 2.188 112 M HA 0.388 4.884 4.480 0.026 0.000 0.357 112 M C -1.143 174.878 176.300 -0.466 0.000 1.204 112 M CA -0.397 54.564 55.300 -0.565 0.000 1.095 112 M CB 0.002 32.313 32.600 -0.482 0.000 1.604 112 M HN 0.542 nan 8.290 nan 0.000 0.464 113 F N 2.806 122.695 119.950 -0.103 0.000 2.480 113 F HA 0.611 5.172 4.527 0.058 0.000 0.329 113 F C 0.083 175.863 175.800 -0.033 0.000 1.091 113 F CA -0.804 57.171 58.000 -0.041 0.000 0.972 113 F CB 0.929 39.913 39.000 -0.027 0.000 1.150 113 F HN 0.353 nan 8.300 nan 0.000 0.467 114 I N 2.555 123.227 120.570 0.170 0.000 2.378 114 I HA 0.368 4.553 4.170 0.026 0.000 0.291 114 I C -0.816 175.353 176.117 0.087 0.000 0.992 114 I CA -0.685 60.673 61.300 0.095 0.000 1.154 114 I CB 1.634 39.670 38.000 0.060 0.000 1.315 114 I HN 0.255 nan 8.210 nan 0.000 0.448 115 V N 7.020 126.969 119.914 0.058 0.000 2.407 115 V HA 0.553 4.689 4.120 0.026 0.000 0.278 115 V C 1.037 177.146 176.094 0.026 0.000 1.037 115 V CA 0.547 62.870 62.300 0.038 0.000 0.900 115 V CB 0.602 32.435 31.823 0.018 0.000 0.983 115 V HN 1.072 nan 8.190 nan 0.000 0.459 116 G N 5.822 114.635 108.800 0.021 0.000 2.660 116 G HA2 -0.326 3.650 3.960 0.026 0.000 0.321 116 G HA3 -0.326 3.650 3.960 0.026 0.000 0.321 116 G C 0.347 175.258 174.900 0.018 0.000 1.246 116 G CA 0.411 45.520 45.100 0.015 0.000 1.000 116 G HN 0.680 nan 8.290 nan 0.000 0.550 117 K N 2.654 123.063 120.400 0.014 0.000 2.363 117 K HA 0.319 4.654 4.320 0.026 0.000 0.289 117 K C -2.188 174.423 176.600 0.018 0.000 1.063 117 K CA -1.094 55.202 56.287 0.015 0.000 0.967 117 K CB 0.699 33.206 32.500 0.011 0.000 0.987 117 K HN 0.121 nan 8.250 nan 0.000 0.473 118 P HA -0.083 nan 4.420 nan 0.000 0.265 118 P C -0.005 177.307 177.300 0.020 0.000 1.193 118 P CA -0.039 63.075 63.100 0.023 0.000 0.765 118 P CB 0.594 32.310 31.700 0.026 0.000 0.823 119 T N 1.008 115.573 114.554 0.019 0.000 2.726 119 T HA 0.177 4.543 4.350 0.026 0.000 0.294 119 T C 1.359 176.073 174.700 0.023 0.000 1.013 119 T CA -0.413 61.698 62.100 0.018 0.000 0.996 119 T CB 0.160 69.038 68.868 0.015 0.000 1.016 119 T HN 0.154 nan 8.240 nan 0.000 0.529 120 I N 0.461 121.046 120.570 0.025 0.000 2.522 120 I HA 0.118 4.304 4.170 0.026 0.000 0.240 120 I C 2.461 178.603 176.117 0.042 0.000 1.078 120 I CA 0.931 62.249 61.300 0.031 0.000 1.422 120 I CB -1.740 36.278 38.000 0.029 0.000 1.188 120 I HN 0.698 nan 8.210 nan 0.000 0.442 121 M N 2.511 122.139 119.600 0.046 0.000 2.549 121 M HA 0.089 4.585 4.480 0.026 0.000 0.260 121 M C 1.667 177.989 176.300 0.036 0.000 1.076 121 M CA 1.609 56.949 55.300 0.067 0.000 1.090 121 M CB -0.777 31.871 32.600 0.081 0.000 1.418 121 M HN 0.186 nan 8.290 nan 0.000 0.486 122 G N -0.512 108.295 108.800 0.012 0.000 2.492 122 G HA2 -0.092 3.884 3.960 0.026 0.000 0.214 122 G HA3 -0.092 3.884 3.960 0.026 0.000 0.214 122 G C 1.345 176.249 174.900 0.006 0.000 1.147 122 G CA 0.450 45.542 45.100 -0.013 0.000 0.809 122 G HN 0.587 nan 8.290 nan 0.000 0.533 123 E N 0.210 120.426 120.200 0.026 0.000 2.065 123 E HA -0.244 4.122 4.350 0.026 0.000 0.201 123 E C 2.434 179.064 176.600 0.050 0.000 1.016 123 E CA 1.391 57.813 56.400 0.037 0.000 0.818 123 E CB -0.090 29.633 29.700 0.039 0.000 0.749 123 E HN 0.406 nan 8.360 nan 0.000 0.453 124 R N -0.087 120.455 120.500 0.071 0.000 2.062 124 R HA -0.145 4.211 4.340 0.026 0.000 0.231 124 R C 2.588 178.967 176.300 0.131 0.000 1.136 124 R CA 1.253 57.427 56.100 0.124 0.000 0.948 124 R CB -0.393 30.021 30.300 0.190 0.000 0.845 124 R HN 0.237 nan 8.270 nan 0.000 0.430 125 L N 0.754 121.977 121.223 0.001 0.000 2.013 125 L HA -0.271 4.085 4.340 0.026 0.000 0.212 125 L C 2.145 178.971 176.870 -0.074 0.000 1.073 125 L CA 1.902 56.586 54.840 -0.260 0.000 0.753 125 L CB -0.711 41.072 42.059 -0.461 0.000 0.890 125 L HN 0.320 nan 8.230 nan 0.000 0.432 126 C N -0.697 118.603 119.300 -0.000 0.000 2.453 126 C HA -0.110 4.366 4.460 0.026 0.000 0.277 126 C C 2.868 177.932 174.990 0.124 0.000 1.262 126 C CA 0.991 60.070 59.018 0.102 0.000 1.718 126 C CB -0.987 26.805 27.740 0.085 0.000 2.031 126 C HN 0.614 nan 8.230 nan 0.000 0.480 127 R N 0.739 121.275 120.500 0.059 0.000 2.094 127 R HA -0.152 4.204 4.340 0.026 0.000 0.239 127 R C 1.957 178.275 176.300 0.029 0.000 1.137 127 R CA 1.827 57.933 56.100 0.011 0.000 0.943 127 R CB -0.278 30.049 30.300 0.044 0.000 0.850 127 R HN 0.329 nan 8.270 nan 0.000 0.433 128 I N 0.603 121.257 120.570 0.141 0.000 2.252 128 I HA -0.190 3.996 4.170 0.026 0.000 0.245 128 I C 2.171 178.441 176.117 0.255 0.000 1.102 128 I CA 1.493 62.967 61.300 0.289 0.000 1.385 128 I CB -1.349 36.874 38.000 0.372 0.000 1.064 128 I HN 0.253 nan 8.210 nan 0.000 0.414 129 T N 0.188 114.821 114.554 0.131 0.000 2.708 129 T HA -0.245 4.121 4.350 0.026 0.000 0.266 129 T C 1.880 176.544 174.700 -0.059 0.000 1.037 129 T CA 1.469 63.628 62.100 0.098 0.000 1.146 129 T CB -0.186 68.764 68.868 0.137 0.000 0.865 129 T HN 0.362 nan 8.240 nan 0.000 0.435 130 Q N 0.238 119.836 119.800 -0.338 0.000 2.084 130 Q HA -0.180 4.176 4.340 0.026 0.000 0.202 130 Q C 2.346 177.932 176.000 -0.690 0.000 0.978 130 Q CA 1.338 56.621 55.803 -0.867 0.000 0.844 130 Q CB -0.043 27.862 28.738 -1.389 0.000 0.898 130 Q HN 0.240 nan 8.270 nan 0.000 0.426 131 E N 0.091 120.054 120.200 -0.395 0.000 2.110 131 E HA -0.147 4.219 4.350 0.026 0.000 0.193 131 E C 1.977 178.308 176.600 -0.449 0.000 0.988 131 E CA 1.379 57.588 56.400 -0.318 0.000 0.804 131 E CB -0.301 29.367 29.700 -0.053 0.000 0.745 131 E HN 0.425 nan 8.360 nan 0.000 0.458 132 S N 0.097 115.585 115.700 -0.354 0.000 2.370 132 S HA -0.182 4.304 4.470 0.026 0.000 0.226 132 S C 2.052 176.567 174.600 -0.140 0.000 1.033 132 S CA 1.308 59.323 58.200 -0.308 0.000 1.011 132 S CB -0.550 62.693 63.200 0.071 0.000 0.852 132 S HN 0.271 nan 8.310 nan 0.000 0.457 133 L N 0.663 121.826 121.223 -0.100 0.000 2.012 133 L HA -0.017 4.339 4.340 0.026 0.000 0.210 133 L C 2.337 179.285 176.870 0.130 0.000 1.073 133 L CA 1.875 56.722 54.840 0.012 0.000 0.748 133 L CB -1.382 40.664 42.059 -0.022 0.000 0.891 133 L HN 0.308 nan 8.230 nan 0.000 0.431 134 Y N 0.401 120.633 120.300 -0.112 0.000 2.145 134 Y HA -0.188 4.383 4.550 0.035 0.000 0.286 134 Y C 2.569 178.409 175.900 -0.099 0.000 1.145 134 Y CA 1.299 59.343 58.100 -0.092 0.000 1.148 134 Y CB -1.266 37.125 38.460 -0.116 0.000 0.981 134 Y HN 0.325 nan 8.280 nan 0.000 0.507 135 L N -0.207 121.006 121.223 -0.016 0.000 2.046 135 L HA -0.103 4.253 4.340 0.026 0.000 0.208 135 L C 2.160 179.030 176.870 -0.000 0.000 1.077 135 L CA 2.344 57.145 54.840 -0.065 0.000 0.747 135 L CB -1.871 40.056 42.059 -0.219 0.000 0.896 135 L HN 0.119 nan 8.230 nan 0.000 0.432 136 A N 1.016 123.850 122.820 0.023 0.000 1.908 136 A HA -0.162 4.173 4.320 0.026 0.000 0.218 136 A C 2.438 180.078 177.584 0.094 0.000 1.181 136 A CA 2.037 54.121 52.037 0.079 0.000 0.627 136 A CB -0.894 18.180 19.000 0.124 0.000 0.818 136 A HN 0.560 nan 8.150 nan 0.000 0.445 137 L N -1.286 119.993 121.223 0.093 0.000 2.131 137 L HA -0.162 4.194 4.340 0.026 0.000 0.210 137 L C 2.721 179.624 176.870 0.056 0.000 1.092 137 L CA 1.231 56.110 54.840 0.064 0.000 0.759 137 L CB -0.385 41.701 42.059 0.044 0.000 0.903 137 L HN 0.351 nan 8.230 nan 0.000 0.435 138 R N -0.631 119.903 120.500 0.057 0.000 2.280 138 R HA -0.008 4.348 4.340 0.026 0.000 0.207 138 R C 1.954 178.355 176.300 0.169 0.000 1.043 138 R CA 0.774 56.930 56.100 0.094 0.000 1.006 138 R CB -0.036 30.294 30.300 0.052 0.000 0.885 138 R HN 0.398 nan 8.270 nan 0.000 0.467 139 M N -0.038 119.618 119.600 0.094 0.000 2.509 139 M HA 0.064 4.560 4.480 0.026 0.000 0.250 139 M C 0.041 176.336 176.300 -0.008 0.000 1.132 139 M CA 0.248 55.570 55.300 0.037 0.000 1.080 139 M CB 0.949 33.572 32.600 0.037 0.000 1.408 139 M HN -0.197 nan 8.290 nan 0.000 0.484 140 V N 3.487 123.435 119.914 0.057 0.000 2.488 140 V HA 0.208 4.344 4.120 0.026 0.000 0.277 140 V C -0.031 176.071 176.094 0.013 0.000 1.046 140 V CA 0.103 62.447 62.300 0.073 0.000 0.986 140 V CB 0.158 32.046 31.823 0.110 0.000 0.989 140 V HN 0.391 nan 8.190 nan 0.000 0.475 141 K N 4.536 124.925 120.400 -0.018 0.000 2.660 141 K HA 0.488 4.824 4.320 0.026 0.000 0.285 141 K C -3.394 173.196 176.600 -0.016 0.000 0.997 141 K CA -1.938 54.321 56.287 -0.046 0.000 0.861 141 K CB 1.524 33.887 32.500 -0.228 0.000 1.469 141 K HN 0.203 nan 8.250 nan 0.000 0.395 142 P HA 0.043 nan 4.420 nan 0.000 0.260 142 P C 0.536 177.828 177.300 -0.014 0.000 1.185 142 P CA 1.712 64.815 63.100 0.006 0.000 0.763 142 P CB 0.535 32.241 31.700 0.010 0.000 0.776 143 G N 3.261 112.055 108.800 -0.010 0.000 2.232 143 G HA2 -0.206 3.770 3.960 0.026 0.000 0.226 143 G HA3 -0.206 3.770 3.960 0.026 0.000 0.226 143 G C 0.287 175.172 174.900 -0.025 0.000 0.996 143 G CA -0.546 44.544 45.100 -0.017 0.000 0.626 143 G HN 0.527 nan 8.290 nan 0.000 0.509 144 I N 1.525 122.077 120.570 -0.031 0.000 2.836 144 I HA 0.199 4.384 4.170 0.026 0.000 0.285 144 I C 0.063 176.162 176.117 -0.029 0.000 1.174 144 I CA -0.037 61.243 61.300 -0.032 0.000 1.405 144 I CB 0.971 38.949 38.000 -0.038 0.000 1.385 144 I HN 0.265 nan 8.210 nan 0.000 0.594 145 N N 5.344 124.024 118.700 -0.035 0.000 2.399 145 N HA 0.191 4.947 4.740 0.026 0.000 0.295 145 N C 0.899 176.372 175.510 -0.062 0.000 1.048 145 N CA -0.512 52.508 53.050 -0.050 0.000 0.886 145 N CB 1.726 40.186 38.487 -0.045 0.000 1.185 145 N HN 0.570 nan 8.380 nan 0.000 0.487 146 L N 2.374 123.536 121.223 -0.102 0.000 2.089 146 L HA -0.216 4.140 4.340 0.026 0.000 0.213 146 L C 2.574 179.384 176.870 -0.100 0.000 1.079 146 L CA 1.391 56.153 54.840 -0.130 0.000 0.758 146 L CB -0.226 41.709 42.059 -0.207 0.000 0.891 146 L HN 0.629 nan 8.230 nan 0.000 0.433 147 R N 0.352 120.796 120.500 -0.093 0.000 2.081 147 R HA -0.191 4.165 4.340 0.026 0.000 0.235 147 R C 2.088 178.361 176.300 -0.047 0.000 1.131 147 R CA 1.646 57.696 56.100 -0.084 0.000 0.960 147 R CB -0.076 30.178 30.300 -0.077 0.000 0.856 147 R HN 0.474 nan 8.270 nan 0.000 0.436 148 E N 0.369 120.552 120.200 -0.029 0.000 2.058 148 E HA -0.235 4.131 4.350 0.026 0.000 0.194 148 E C 2.090 178.698 176.600 0.013 0.000 0.997 148 E CA 1.673 58.070 56.400 -0.005 0.000 0.801 148 E CB -0.277 29.420 29.700 -0.006 0.000 0.746 148 E HN 0.414 nan 8.360 nan 0.000 0.450 149 I N 1.259 121.835 120.570 0.011 0.000 2.151 149 I HA -0.247 3.938 4.170 0.026 0.000 0.243 149 I C 2.602 178.752 176.117 0.055 0.000 1.080 149 I CA 1.483 62.807 61.300 0.040 0.000 1.339 149 I CB -0.617 37.417 38.000 0.056 0.000 1.039 149 I HN 0.180 nan 8.210 nan 0.000 0.409 150 G N 0.127 108.936 108.800 0.015 0.000 2.404 150 G HA2 -0.183 3.793 3.960 0.026 0.000 0.215 150 G HA3 -0.183 3.793 3.960 0.026 0.000 0.215 150 G C 1.877 176.831 174.900 0.089 0.000 1.174 150 G CA 0.746 45.868 45.100 0.037 0.000 0.780 150 G HN 0.489 nan 8.290 nan 0.000 0.537 151 A N 1.299 124.149 122.820 0.051 0.000 1.892 151 A HA 0.146 4.482 4.320 0.026 0.000 0.218 151 A C 2.812 180.456 177.584 0.100 0.000 1.188 151 A CA 2.567 54.649 52.037 0.076 0.000 0.631 151 A CB -0.866 18.160 19.000 0.044 0.000 0.822 151 A HN 0.838 nan 8.150 nan 0.000 0.447 152 A N -0.241 122.631 122.820 0.087 0.000 1.930 152 A HA -0.039 4.297 4.320 0.026 0.000 0.217 152 A C 2.102 179.768 177.584 0.136 0.000 1.175 152 A CA 1.396 53.494 52.037 0.100 0.000 0.627 152 A CB -0.618 18.425 19.000 0.072 0.000 0.815 152 A HN 0.512 nan 8.150 nan 0.000 0.443 153 I N -0.363 120.293 120.570 0.143 0.000 2.118 153 I HA -0.368 3.818 4.170 0.026 0.000 0.241 153 I C 2.843 179.105 176.117 0.241 0.000 1.070 153 I CA 2.094 63.504 61.300 0.183 0.000 1.327 153 I CB -0.414 37.711 38.000 0.208 0.000 1.034 153 I HN 0.570 nan 8.210 nan 0.000 0.405 154 Q N 1.714 121.645 119.800 0.219 0.000 2.050 154 Q HA -0.292 4.064 4.340 0.026 0.000 0.202 154 Q C 2.260 178.364 176.000 0.173 0.000 0.980 154 Q CA 2.023 57.948 55.803 0.204 0.000 0.840 154 Q CB -0.119 28.745 28.738 0.210 0.000 0.898 154 Q HN 0.399 nan 8.270 nan 0.000 0.424 155 K N -0.218 120.279 120.400 0.161 0.000 2.015 155 K HA -0.250 4.086 4.320 0.026 0.000 0.216 155 K C 1.924 178.616 176.600 0.152 0.000 1.052 155 K CA 1.930 58.298 56.287 0.135 0.000 0.937 155 K CB -0.579 31.995 32.500 0.124 0.000 0.719 155 K HN 0.275 nan 8.250 nan 0.000 0.446 156 F N 1.204 121.188 119.950 0.057 0.000 2.091 156 F HA -0.249 4.290 4.527 0.019 0.000 0.299 156 F C 1.952 177.784 175.800 0.054 0.000 1.103 156 F CA 1.711 59.741 58.000 0.051 0.000 1.228 156 F CB -0.395 38.642 39.000 0.062 0.000 0.984 156 F HN -0.107 nan 8.300 nan 0.000 0.477 157 V N 0.146 120.187 119.914 0.212 0.000 2.358 157 V HA -0.257 3.879 4.120 0.026 0.000 0.246 157 V C 2.217 178.338 176.094 0.045 0.000 1.047 157 V CA 2.292 64.695 62.300 0.172 0.000 1.035 157 V CB -0.541 31.438 31.823 0.261 0.000 0.658 157 V HN 0.361 nan 8.190 nan 0.000 0.452 158 E N 0.214 120.433 120.200 0.031 0.000 2.076 158 E HA -0.081 4.285 4.350 0.026 0.000 0.190 158 E C 2.243 178.785 176.600 -0.098 0.000 0.979 158 E CA 1.024 57.419 56.400 -0.009 0.000 0.807 158 E CB -0.320 29.395 29.700 0.024 0.000 0.761 158 E HN 0.552 nan 8.360 nan 0.000 0.454 159 A N 1.611 124.362 122.820 -0.114 0.000 2.194 159 A HA -0.188 4.148 4.320 0.026 0.000 0.220 159 A C 1.506 178.932 177.584 -0.263 0.000 1.162 159 A CA 1.198 53.138 52.037 -0.161 0.000 0.674 159 A CB -0.212 18.699 19.000 -0.148 0.000 0.789 159 A HN 0.115 nan 8.150 nan 0.000 0.470 160 E N -1.741 118.246 120.200 -0.355 0.000 2.481 160 E HA 0.262 4.628 4.350 0.026 0.000 0.198 160 E C 1.173 177.324 176.600 -0.748 0.000 1.027 160 E CA 0.643 56.723 56.400 -0.534 0.000 0.900 160 E CB -0.034 29.312 29.700 -0.590 0.000 0.993 160 E HN 0.825 nan 8.360 nan 0.000 0.482 161 G N 1.023 109.534 108.800 -0.482 0.000 2.176 161 G HA2 -0.235 3.740 3.960 0.026 0.000 0.232 161 G HA3 -0.235 3.740 3.960 0.026 0.000 0.232 161 G C -0.058 174.713 174.900 -0.214 0.000 0.986 161 G CA -0.136 44.726 45.100 -0.397 0.000 0.643 161 G HN 0.131 nan 8.290 nan 0.000 0.522 162 F N 1.422 121.353 119.950 -0.032 0.000 2.518 162 F HA 0.844 5.389 4.527 0.030 0.000 0.338 162 F C 0.854 176.652 175.800 -0.004 0.000 1.065 162 F CA -1.348 56.644 58.000 -0.014 0.000 1.012 162 F CB 1.641 40.636 39.000 -0.008 0.000 1.297 162 F HN 0.347 nan 8.300 nan 0.000 0.489 163 S N -0.454 115.372 115.700 0.210 0.000 2.599 163 S HA 0.823 5.309 4.470 0.026 0.000 0.294 163 S C -1.324 173.328 174.600 0.086 0.000 1.094 163 S CA -0.837 57.429 58.200 0.110 0.000 0.931 163 S CB 1.569 64.805 63.200 0.060 0.000 1.093 163 S HN 0.337 nan 8.310 nan 0.000 0.488 164 V N 2.163 122.115 119.914 0.064 0.000 2.407 164 V HA 0.353 4.488 4.120 0.026 0.000 0.278 164 V C 0.109 176.200 176.094 -0.006 0.000 1.037 164 V CA -0.839 61.496 62.300 0.058 0.000 0.900 164 V CB 1.088 32.975 31.823 0.106 0.000 0.983 164 V HN 0.791 nan 8.190 nan 0.000 0.459 165 V N 6.859 126.786 119.914 0.021 0.000 2.637 165 V HA 0.199 4.335 4.120 0.026 0.000 0.296 165 V C 1.310 177.395 176.094 -0.015 0.000 1.046 165 V CA -0.237 62.070 62.300 0.010 0.000 1.066 165 V CB 0.925 32.793 31.823 0.075 0.000 0.968 165 V HN 0.850 nan 8.190 nan 0.000 0.483 166 R N 2.870 123.291 120.500 -0.132 0.000 2.206 166 R HA 0.092 4.447 4.340 0.026 0.000 0.198 166 R C 1.599 177.858 176.300 -0.068 0.000 0.986 166 R CA 0.272 56.215 56.100 -0.263 0.000 1.029 166 R CB -0.108 29.920 30.300 -0.452 0.000 0.966 166 R HN 0.673 nan 8.270 nan 0.000 0.487 167 E N -0.091 120.013 120.200 -0.159 0.000 2.274 167 E HA -0.016 4.350 4.350 0.026 0.000 0.194 167 E C -0.330 175.958 176.600 -0.521 0.000 0.996 167 E CA 0.862 57.012 56.400 -0.417 0.000 0.840 167 E CB -0.032 29.223 29.700 -0.742 0.000 0.772 167 E HN 0.222 nan 8.360 nan 0.000 0.491 168 Y N -0.921 119.443 120.300 0.107 0.000 2.485 168 Y HA 0.469 5.036 4.550 0.028 0.000 0.345 168 Y C 0.115 176.161 175.900 0.242 0.000 0.998 168 Y CA -1.602 56.581 58.100 0.137 0.000 1.059 168 Y CB 1.451 39.964 38.460 0.089 0.000 1.234 168 Y HN -0.023 nan 8.280 nan 0.000 0.461 169 C N -0.653 118.884 119.300 0.395 0.000 3.236 169 C HA 0.991 5.467 4.460 0.026 0.000 0.312 169 C C 0.570 175.788 174.990 0.380 0.000 1.374 169 C CA -0.827 58.376 59.018 0.308 0.000 1.455 169 C CB 1.176 28.977 27.740 0.101 0.000 1.834 169 C HN 1.102 nan 8.230 nan 0.000 0.460 170 G N -0.145 108.802 108.800 0.245 0.000 2.621 170 G HA2 0.648 4.624 3.960 0.026 0.000 0.271 170 G HA3 0.648 4.624 3.960 0.026 0.000 0.271 170 G C -0.818 174.221 174.900 0.232 0.000 1.236 170 G CA 0.062 45.321 45.100 0.265 0.000 0.958 170 G HN 1.625 nan 8.290 nan 0.000 0.512 171 H N -3.826 115.368 119.070 0.205 0.000 3.121 171 H HA 0.516 5.088 4.556 0.026 0.000 0.337 171 H C 0.132 175.579 175.328 0.198 0.000 1.198 171 H CA -0.670 55.481 56.048 0.172 0.000 1.274 171 H CB 0.246 30.151 29.762 0.238 0.000 1.954 171 H HN 0.858 nan 8.280 nan 0.000 0.531 172 G N 1.119 110.061 108.800 0.237 0.000 2.647 172 G HA2 0.362 4.338 3.960 0.026 0.000 0.234 172 G HA3 0.362 4.338 3.960 0.026 0.000 0.234 172 G C -0.477 174.588 174.900 0.275 0.000 1.252 172 G CA 0.099 45.341 45.100 0.237 0.000 0.846 172 G HN 0.922 nan 8.290 nan 0.000 0.589 173 I N 0.190 120.886 120.570 0.211 0.000 2.842 173 I HA 0.640 4.826 4.170 0.026 0.000 0.297 173 I C 0.359 176.575 176.117 0.166 0.000 1.380 173 I CA 0.173 61.582 61.300 0.181 0.000 1.018 173 I CB 1.808 39.909 38.000 0.169 0.000 1.311 173 I HN 0.983 nan 8.210 nan 0.000 0.439 174 G N 5.248 114.134 108.800 0.144 0.000 2.528 174 G HA2 0.082 4.058 3.960 0.026 0.000 0.078 174 G HA3 0.082 4.058 3.960 0.026 0.000 0.078 174 G C 0.325 175.255 174.900 0.051 0.000 1.008 174 G CA -0.297 44.949 45.100 0.244 0.000 1.309 174 G HN 0.516 nan 8.290 nan 0.000 0.564 175 R N 0.687 121.059 120.500 -0.213 0.000 2.115 175 R HA 0.128 4.484 4.340 0.026 0.000 0.230 175 R C 1.457 177.730 176.300 -0.045 0.000 1.111 175 R CA 0.929 56.832 56.100 -0.329 0.000 0.976 175 R CB -0.273 29.812 30.300 -0.359 0.000 0.870 175 R HN 0.404 nan 8.270 nan 0.000 0.445 176 G N -0.767 107.997 108.800 -0.061 0.000 2.412 176 G HA2 0.145 4.121 3.960 0.026 0.000 0.318 176 G HA3 0.145 4.121 3.960 0.026 0.000 0.318 176 G C -0.022 174.669 174.900 -0.348 0.000 1.146 176 G CA -0.652 44.399 45.100 -0.082 0.000 0.882 176 G HN -0.029 nan 8.290 nan 0.000 0.501 177 F N 0.916 120.459 119.950 -0.678 0.000 2.051 177 F HA 0.017 4.558 4.527 0.024 0.000 0.296 177 F C 0.912 176.321 175.800 -0.653 0.000 1.122 177 F CA 0.841 58.324 58.000 -0.861 0.000 1.201 177 F CB -0.492 38.133 39.000 -0.626 0.000 0.978 177 F HN 0.411 nan 8.300 nan 0.000 0.472 178 H N 0.368 119.388 119.070 -0.083 0.000 2.638 178 H HA 0.422 4.994 4.556 0.026 0.000 0.303 178 H C -0.436 174.921 175.328 0.048 0.000 1.034 178 H CA -0.607 55.382 56.048 -0.098 0.000 1.225 178 H CB 0.653 30.226 29.762 -0.315 0.000 1.394 178 H HN 0.200 nan 8.280 nan 0.000 0.477 179 E N 1.634 121.948 120.200 0.189 0.000 2.281 179 E HA 0.252 4.618 4.350 0.026 0.000 0.257 179 E C -0.292 176.393 176.600 0.141 0.000 0.971 179 E CA -1.087 55.395 56.400 0.137 0.000 0.839 179 E CB 1.714 31.485 29.700 0.118 0.000 1.238 179 E HN 0.547 nan 8.360 nan 0.000 0.412 180 E N 1.958 122.214 120.200 0.092 0.000 2.418 180 E HA 0.058 4.424 4.350 0.026 0.000 0.261 180 E C -2.050 174.582 176.600 0.054 0.000 1.070 180 E CA -1.169 55.267 56.400 0.060 0.000 0.931 180 E CB 0.170 29.887 29.700 0.029 0.000 0.954 180 E HN 0.208 nan 8.360 nan 0.000 0.439 181 P HA 0.048 nan 4.420 nan 0.000 0.280 181 P C -0.970 176.320 177.300 -0.017 0.000 1.272 181 P CA -0.567 62.503 63.100 -0.050 0.000 0.819 181 P CB 0.708 32.316 31.700 -0.153 0.000 1.122 182 Q N -0.101 119.683 119.800 -0.026 0.000 2.313 182 Q HA 0.272 4.627 4.340 0.026 0.000 0.266 182 Q C -0.469 175.465 176.000 -0.111 0.000 0.989 182 Q CA -0.159 55.630 55.803 -0.022 0.000 0.890 182 Q CB 0.587 29.306 28.738 -0.033 0.000 1.200 182 Q HN 0.205 nan 8.270 nan 0.000 0.396 183 V N 4.735 124.585 119.914 -0.107 0.000 2.284 183 V HA 0.266 4.402 4.120 0.026 0.000 0.274 183 V C 0.110 175.989 176.094 -0.358 0.000 1.023 183 V CA -0.477 61.699 62.300 -0.206 0.000 0.808 183 V CB 0.590 32.341 31.823 -0.120 0.000 1.035 183 V HN 0.626 nan 8.190 nan 0.000 0.445 184 L N 3.616 124.634 121.223 -0.342 0.000 2.371 184 L HA 0.403 4.759 4.340 0.026 0.000 0.272 184 L C 0.819 177.468 176.870 -0.369 0.000 1.124 184 L CA -0.351 54.266 54.840 -0.372 0.000 0.816 184 L CB 0.913 42.655 42.059 -0.529 0.000 1.129 184 L HN 0.726 nan 8.230 nan 0.000 0.448 185 H N 1.811 121.003 119.070 0.204 0.000 2.567 185 H HA 0.180 4.755 4.556 0.031 0.000 0.294 185 H C -0.855 174.663 175.328 0.317 0.000 1.050 185 H CA -0.142 56.043 56.048 0.228 0.000 1.168 185 H CB -0.255 29.644 29.762 0.228 0.000 1.422 185 H HN 0.487 nan 8.280 nan 0.000 0.562 186 Y N -3.571 116.785 120.300 0.093 0.000 2.705 186 Y HA 0.424 4.989 4.550 0.025 0.000 0.332 186 Y C -1.364 174.556 175.900 0.034 0.000 1.221 186 Y CA -1.913 56.231 58.100 0.074 0.000 1.059 186 Y CB 1.071 39.577 38.460 0.076 0.000 1.298 186 Y HN -0.214 nan 8.280 nan 0.000 0.459 187 D N 1.356 121.812 120.400 0.093 0.000 2.316 187 D HA 0.418 5.074 4.640 0.026 0.000 0.245 187 D C -1.138 175.165 176.300 0.005 0.000 1.171 187 D CA 0.432 54.430 54.000 -0.004 0.000 0.856 187 D CB 1.378 42.215 40.800 0.061 0.000 1.090 187 D HN 0.690 nan 8.370 nan 0.000 0.476 188 S N 3.091 118.704 115.700 -0.145 0.000 2.536 188 S HA 0.304 4.790 4.470 0.026 0.000 0.287 188 S C 0.635 175.192 174.600 -0.072 0.000 1.101 188 S CA -0.781 57.374 58.200 -0.075 0.000 0.950 188 S CB 1.436 64.530 63.200 -0.177 0.000 1.056 188 S HN 0.537 nan 8.310 nan 0.000 0.481 189 R N 2.072 122.555 120.500 -0.028 0.000 2.316 189 R HA 0.065 4.421 4.340 0.026 0.000 0.202 189 R C 1.554 177.829 176.300 -0.041 0.000 1.029 189 R CA 0.660 56.742 56.100 -0.031 0.000 1.018 189 R CB -0.022 30.270 30.300 -0.013 0.000 0.888 189 R HN 0.756 nan 8.270 nan 0.000 0.471 190 E N 0.226 120.397 120.200 -0.048 0.000 2.118 190 E HA -0.156 4.210 4.350 0.026 0.000 0.195 190 E C 0.273 176.829 176.600 -0.073 0.000 0.992 190 E CA 1.231 57.599 56.400 -0.054 0.000 0.804 190 E CB -0.025 29.645 29.700 -0.050 0.000 0.741 190 E HN 0.145 nan 8.360 nan 0.000 0.458 191 T N -0.075 114.417 114.554 -0.104 0.000 2.779 191 T HA 0.119 4.485 4.350 0.026 0.000 0.296 191 T C -0.479 174.167 174.700 -0.091 0.000 0.938 191 T CA -0.216 61.814 62.100 -0.116 0.000 1.119 191 T CB 0.241 69.006 68.868 -0.171 0.000 0.891 191 T HN 0.095 nan 8.240 nan 0.000 0.526 192 N N 4.233 122.883 118.700 -0.083 0.000 2.685 192 N HA 0.433 5.189 4.740 0.026 0.000 0.252 192 N C -1.754 173.711 175.510 -0.075 0.000 1.261 192 N CA -0.580 52.428 53.050 -0.070 0.000 0.768 192 N CB 1.027 39.483 38.487 -0.051 0.000 1.304 192 N HN 0.429 nan 8.380 nan 0.000 0.536 193 V N 2.024 121.882 119.914 -0.094 0.000 2.540 193 V HA 0.506 4.642 4.120 0.026 0.000 0.302 193 V C -0.374 175.668 176.094 -0.088 0.000 1.035 193 V CA -0.845 61.396 62.300 -0.099 0.000 0.873 193 V CB 1.769 33.505 31.823 -0.145 0.000 0.992 193 V HN 0.226 nan 8.190 nan 0.000 0.428 194 V N 6.273 126.149 119.914 -0.064 0.000 2.370 194 V HA 0.489 4.625 4.120 0.026 0.000 0.283 194 V C -0.104 175.968 176.094 -0.036 0.000 1.023 194 V CA -0.319 61.954 62.300 -0.045 0.000 0.857 194 V CB 1.555 33.360 31.823 -0.031 0.000 0.985 194 V HN 0.688 nan 8.190 nan 0.000 0.443 195 L N 6.827 128.036 121.223 -0.023 0.000 2.399 195 L HA 0.643 4.999 4.340 0.026 0.000 0.266 195 L C -0.099 176.788 176.870 0.029 0.000 1.114 195 L CA -0.551 54.295 54.840 0.009 0.000 0.804 195 L CB 1.053 43.146 42.059 0.057 0.000 1.146 195 L HN 0.466 nan 8.230 nan 0.000 0.451 196 K N 1.633 122.066 120.400 0.054 0.000 2.527 196 K HA 0.449 4.785 4.320 0.026 0.000 0.260 196 K C -2.693 173.943 176.600 0.059 0.000 0.937 196 K CA -2.035 54.279 56.287 0.045 0.000 0.826 196 K CB 1.803 34.321 32.500 0.030 0.000 1.359 196 K HN 0.123 nan 8.250 nan 0.000 0.434 197 P HA 0.027 nan 4.420 nan 0.000 0.266 197 P C 0.747 178.074 177.300 0.046 0.000 1.195 197 P CA 1.066 64.190 63.100 0.041 0.000 0.768 197 P CB 0.371 32.087 31.700 0.026 0.000 0.838 198 G N 1.390 110.218 108.800 0.045 0.000 2.213 198 G HA2 -0.255 3.721 3.960 0.026 0.000 0.236 198 G HA3 -0.255 3.721 3.960 0.026 0.000 0.236 198 G C 0.225 175.171 174.900 0.078 0.000 0.991 198 G CA -0.230 44.898 45.100 0.047 0.000 0.629 198 G HN 0.453 nan 8.290 nan 0.000 0.517 199 M N 1.984 121.652 119.600 0.113 0.000 2.248 199 M HA 0.437 4.933 4.480 0.026 0.000 0.337 199 M C 0.789 177.197 176.300 0.179 0.000 1.121 199 M CA 1.236 56.643 55.300 0.180 0.000 1.155 199 M CB 0.606 33.361 32.600 0.258 0.000 1.514 199 M HN 0.463 nan 8.290 nan 0.000 0.452 200 T N 0.773 115.448 114.554 0.202 0.000 2.848 200 T HA 0.819 5.185 4.350 0.026 0.000 0.285 200 T C -0.831 174.006 174.700 0.229 0.000 0.995 200 T CA -0.818 61.343 62.100 0.102 0.000 0.970 200 T CB 1.147 70.062 68.868 0.078 0.000 0.976 200 T HN 0.613 nan 8.240 nan 0.000 0.441 201 F N -1.229 118.725 119.950 0.007 0.000 2.741 201 F HA 0.818 5.361 4.527 0.027 0.000 0.313 201 F C -0.343 175.413 175.800 -0.073 0.000 1.153 201 F CA -1.165 56.812 58.000 -0.039 0.000 0.931 201 F CB 0.864 39.849 39.000 -0.026 0.000 1.335 201 F HN 0.757 nan 8.300 nan 0.000 0.460 202 T N -0.385 114.168 114.554 -0.002 0.000 2.944 202 T HA 0.829 5.195 4.350 0.026 0.000 0.284 202 T C -0.700 174.109 174.700 0.181 0.000 1.010 202 T CA -0.653 61.424 62.100 -0.040 0.000 1.025 202 T CB 1.547 70.283 68.868 -0.220 0.000 1.079 202 T HN 0.708 nan 8.240 nan 0.000 0.516 203 I N 1.819 122.505 120.570 0.194 0.000 2.499 203 I HA 0.394 4.580 4.170 0.026 0.000 0.288 203 I C -0.237 176.047 176.117 0.278 0.000 1.048 203 I CA -0.694 60.803 61.300 0.327 0.000 1.062 203 I CB 2.029 40.200 38.000 0.284 0.000 1.238 203 I HN 0.991 nan 8.210 nan 0.000 0.426 204 E N 6.305 126.733 120.200 0.380 0.000 3.711 204 E HA 0.290 4.656 4.350 0.026 0.000 0.267 204 E C -2.906 173.495 176.600 -0.333 0.000 1.198 204 E CA -1.528 54.922 56.400 0.084 0.000 1.150 204 E CB 0.877 30.690 29.700 0.188 0.000 1.297 204 E HN 0.192 nan 8.360 nan 0.000 0.399 205 P HA 0.030 nan 4.420 nan 0.000 0.267 205 P C -0.418 176.727 177.300 -0.258 0.000 1.205 205 P CA 0.156 62.797 63.100 -0.765 0.000 0.765 205 P CB 0.756 32.254 31.700 -0.336 0.000 0.828 206 M N 2.966 122.473 119.600 -0.155 0.000 2.157 206 M HA 0.313 4.809 4.480 0.026 0.000 0.354 206 M C -0.353 175.936 176.300 -0.018 0.000 1.170 206 M CA -0.552 54.718 55.300 -0.050 0.000 1.060 206 M CB 1.380 33.977 32.600 -0.004 0.000 1.615 206 M HN 0.050 nan 8.290 nan 0.000 0.460 207 V N 3.451 123.347 119.914 -0.030 0.000 2.540 207 V HA 0.480 4.616 4.120 0.026 0.000 0.302 207 V C -0.530 175.513 176.094 -0.085 0.000 1.035 207 V CA -1.003 61.282 62.300 -0.024 0.000 0.873 207 V CB 1.890 33.712 31.823 -0.001 0.000 0.992 207 V HN 0.739 nan 8.190 nan 0.000 0.428 208 N N 2.342 121.010 118.700 -0.054 0.000 2.399 208 N HA 0.575 5.331 4.740 0.026 0.000 0.295 208 N C 0.843 176.286 175.510 -0.111 0.000 1.048 208 N CA -0.108 52.898 53.050 -0.075 0.000 0.886 208 N CB 2.060 40.538 38.487 -0.017 0.000 1.185 208 N HN 0.738 nan 8.380 nan 0.000 0.487 209 A N 1.772 124.470 122.820 -0.203 0.000 1.930 209 A HA 0.091 4.427 4.320 0.026 0.000 0.217 209 A C 1.396 179.070 177.584 0.151 0.000 1.175 209 A CA 1.594 53.568 52.037 -0.106 0.000 0.627 209 A CB -0.802 18.103 19.000 -0.158 0.000 0.815 209 A HN 0.638 nan 8.150 nan 0.000 0.443 210 G N -0.314 108.523 108.800 0.062 0.000 2.803 210 G HA2 0.363 4.339 3.960 0.026 0.000 0.177 210 G HA3 0.363 4.339 3.960 0.026 0.000 0.177 210 G C 0.035 174.974 174.900 0.065 0.000 1.629 210 G CA -0.248 44.891 45.100 0.066 0.000 1.077 210 G HN 0.406 nan 8.290 nan 0.000 0.556 211 K N -0.479 119.943 120.400 0.037 0.000 2.090 211 K HA 0.300 4.636 4.320 0.026 0.000 0.249 211 K C 1.306 177.913 176.600 0.012 0.000 0.995 211 K CA -0.263 56.039 56.287 0.025 0.000 0.914 211 K CB 1.470 33.978 32.500 0.014 0.000 1.057 211 K HN 0.496 nan 8.250 nan 0.000 0.462 212 K N -0.104 120.297 120.400 0.000 0.000 2.418 212 K HA 0.048 4.383 4.320 0.026 0.000 0.195 212 K C -0.451 176.136 176.600 -0.022 0.000 1.035 212 K CA 0.709 56.987 56.287 -0.014 0.000 1.003 212 K CB 0.227 32.703 32.500 -0.040 0.000 0.793 212 K HN 0.303 nan 8.250 nan 0.000 0.494 213 E N 1.520 121.711 120.200 -0.016 0.000 2.331 213 E HA 0.274 4.640 4.350 0.026 0.000 0.272 213 E C -0.249 176.350 176.600 -0.002 0.000 1.036 213 E CA -0.468 55.923 56.400 -0.016 0.000 0.864 213 E CB 0.914 30.605 29.700 -0.014 0.000 1.035 213 E HN 0.366 nan 8.360 nan 0.000 0.408 214 I N -1.129 119.443 120.570 0.002 0.000 3.294 214 I HA 0.708 4.893 4.170 0.026 0.000 0.311 214 I C -0.706 175.424 176.117 0.023 0.000 1.111 214 I CA -1.193 60.121 61.300 0.023 0.000 0.976 214 I CB 1.805 39.839 38.000 0.058 0.000 1.260 214 I HN 0.317 nan 8.210 nan 0.000 0.474 215 R N 0.329 120.851 120.500 0.036 0.000 2.515 215 R HA 0.587 4.942 4.340 0.026 0.000 0.278 215 R C -1.558 174.770 176.300 0.046 0.000 1.107 215 R CA -0.289 55.830 56.100 0.031 0.000 0.945 215 R CB 1.885 32.198 30.300 0.022 0.000 1.219 215 R HN 0.910 nan 8.270 nan 0.000 0.434 216 T N 5.277 119.858 114.554 0.046 0.000 2.889 216 T HA 0.329 4.694 4.350 0.026 0.000 0.291 216 T C 0.431 175.155 174.700 0.039 0.000 0.995 216 T CA -0.570 61.562 62.100 0.054 0.000 1.092 216 T CB 0.775 69.672 68.868 0.049 0.000 0.954 216 T HN 0.317 nan 8.240 nan 0.000 0.506 217 M N 2.018 121.650 119.600 0.054 0.000 2.159 217 M HA 0.314 4.810 4.480 0.026 0.000 0.293 217 M C 1.351 177.674 176.300 0.037 0.000 1.186 217 M CA -0.450 54.879 55.300 0.049 0.000 1.073 217 M CB 0.052 32.692 32.600 0.066 0.000 1.419 217 M HN 0.536 nan 8.290 nan 0.000 0.490 218 K N 0.447 120.867 120.400 0.034 0.000 2.525 218 K HA -0.088 4.248 4.320 0.026 0.000 0.192 218 K C 0.392 177.016 176.600 0.039 0.000 1.029 218 K CA 0.676 56.978 56.287 0.025 0.000 1.029 218 K CB -0.295 32.217 32.500 0.020 0.000 0.814 218 K HN 0.553 nan 8.250 nan 0.000 0.503 219 D N -0.219 120.224 120.400 0.072 0.000 2.340 219 D HA 0.017 4.673 4.640 0.026 0.000 0.220 219 D C 1.156 177.521 176.300 0.109 0.000 1.039 219 D CA 0.430 54.501 54.000 0.119 0.000 0.866 219 D CB 0.004 40.906 40.800 0.171 0.000 0.913 219 D HN 0.155 nan 8.370 nan 0.000 0.523 220 G N -0.669 108.132 108.800 0.002 0.000 2.166 220 G HA2 -0.328 3.648 3.960 0.026 0.000 0.260 220 G HA3 -0.328 3.648 3.960 0.026 0.000 0.260 220 G C 0.429 175.098 174.900 -0.385 0.000 0.986 220 G CA 0.665 45.654 45.100 -0.185 0.000 0.683 220 G HN 0.450 nan 8.290 nan 0.000 0.527 221 W N -0.794 120.568 121.300 0.104 0.000 4.271 221 W HA 0.293 4.968 4.660 0.027 0.000 0.208 221 W C 1.232 177.853 176.519 0.169 0.000 0.940 221 W CA 0.538 57.977 57.345 0.157 0.000 2.040 221 W CB -0.039 29.530 29.460 0.181 0.000 0.875 221 W HN 0.123 nan 8.180 nan 0.000 0.877 222 T N 3.168 117.936 114.554 0.357 0.000 2.793 222 T HA 0.248 4.614 4.350 0.026 0.000 0.289 222 T C -0.098 174.686 174.700 0.140 0.000 0.956 222 T CA 0.185 62.418 62.100 0.222 0.000 1.177 222 T CB 0.390 69.354 68.868 0.161 0.000 0.897 222 T HN -0.313 nan 8.240 nan 0.000 0.533 223 V N 5.405 125.370 119.914 0.085 0.000 2.394 223 V HA 0.432 4.567 4.120 0.026 0.000 0.282 223 V C 0.355 176.462 176.094 0.020 0.000 1.031 223 V CA -0.703 61.623 62.300 0.042 0.000 0.881 223 V CB 1.195 33.004 31.823 -0.022 0.000 0.982 223 V HN 0.737 nan 8.190 nan 0.000 0.451 224 K N 1.745 122.163 120.400 0.030 0.000 2.350 224 K HA 0.611 4.947 4.320 0.026 0.000 0.241 224 K C 0.057 176.667 176.600 0.016 0.000 0.994 224 K CA -0.739 55.558 56.287 0.017 0.000 0.839 224 K CB 2.171 34.683 32.500 0.020 0.000 1.244 224 K HN 0.809 nan 8.250 nan 0.000 0.443 225 T N -1.425 113.133 114.554 0.006 0.000 2.918 225 T HA 0.074 4.440 4.350 0.026 0.000 0.302 225 T C 1.030 175.735 174.700 0.008 0.000 1.045 225 T CA -0.262 61.841 62.100 0.005 0.000 1.114 225 T CB 1.220 70.086 68.868 -0.003 0.000 0.965 225 T HN 0.693 nan 8.240 nan 0.000 0.540 226 K N 0.924 121.328 120.400 0.007 0.000 2.076 226 K HA -0.095 4.241 4.320 0.026 0.000 0.204 226 K C 1.498 178.101 176.600 0.006 0.000 1.051 226 K CA 1.394 57.685 56.287 0.007 0.000 0.949 226 K CB -0.203 32.299 32.500 0.004 0.000 0.726 226 K HN 0.812 nan 8.250 nan 0.000 0.443 227 D N 0.079 120.482 120.400 0.006 0.000 2.336 227 D HA -0.076 4.580 4.640 0.026 0.000 0.229 227 D C -0.133 176.171 176.300 0.007 0.000 1.061 227 D CA 0.082 54.086 54.000 0.007 0.000 0.875 227 D CB 0.145 40.951 40.800 0.010 0.000 0.904 227 D HN 0.149 nan 8.370 nan 0.000 0.525 228 R N -0.654 119.849 120.500 0.005 0.000 4.000 228 R HA -0.180 4.176 4.340 0.026 0.000 0.362 228 R C 0.402 176.702 176.300 0.000 0.000 1.183 228 R CA 1.002 57.104 56.100 0.003 0.000 1.011 228 R CB -3.302 27.001 30.300 0.005 0.000 1.501 228 R HN 0.576 nan 8.270 nan 0.000 0.553 229 S N 0.425 116.124 115.700 -0.001 0.000 2.606 229 S HA 0.429 4.915 4.470 0.026 0.000 0.257 229 S C 0.974 175.559 174.600 -0.025 0.000 1.327 229 S CA -0.759 57.437 58.200 -0.006 0.000 0.984 229 S CB 1.075 64.277 63.200 0.003 0.000 0.941 229 S HN 0.272 nan 8.310 nan 0.000 0.576 230 L N 1.338 122.534 121.223 -0.045 0.000 2.417 230 L HA 0.487 4.843 4.340 0.026 0.000 0.268 230 L C 0.604 177.413 176.870 -0.101 0.000 1.158 230 L CA -0.279 54.519 54.840 -0.069 0.000 0.819 230 L CB 1.211 43.220 42.059 -0.082 0.000 1.112 230 L HN 0.762 nan 8.230 nan 0.000 0.458 231 S N 1.125 116.769 115.700 -0.092 0.000 2.536 231 S HA 0.872 5.358 4.470 0.026 0.000 0.287 231 S C -1.033 173.503 174.600 -0.106 0.000 1.101 231 S CA -0.398 57.741 58.200 -0.102 0.000 0.950 231 S CB 1.776 64.936 63.200 -0.067 0.000 1.056 231 S HN 0.728 nan 8.310 nan 0.000 0.481 232 A N 2.792 125.542 122.820 -0.116 0.000 2.498 232 A HA 0.853 5.189 4.320 0.026 0.000 0.298 232 A C -1.118 176.411 177.584 -0.092 0.000 1.075 232 A CA -0.625 51.344 52.037 -0.114 0.000 0.714 232 A CB 1.921 20.858 19.000 -0.104 0.000 1.299 232 A HN 0.763 nan 8.150 nan 0.000 0.407 233 Q N 0.432 120.148 119.800 -0.140 0.000 2.309 233 Q HA 0.653 5.008 4.340 0.026 0.000 0.273 233 Q C -2.320 173.539 176.000 -0.235 0.000 1.040 233 Q CA -0.404 55.328 55.803 -0.118 0.000 0.834 233 Q CB 1.817 30.488 28.738 -0.113 0.000 1.345 233 Q HN 0.739 nan 8.270 nan 0.000 0.414 234 Y N 0.625 120.847 120.300 -0.130 0.000 2.545 234 Y HA 0.496 5.022 4.550 -0.040 0.000 0.348 234 Y C -0.688 175.128 175.900 -0.141 0.000 1.002 234 Y CA -0.766 57.237 58.100 -0.162 0.000 1.039 234 Y CB 2.568 40.901 38.460 -0.212 0.000 1.271 234 Y HN 0.632 nan 8.280 nan 0.000 0.467 235 E N 1.601 121.794 120.200 -0.011 0.000 2.275 235 E HA 0.395 4.761 4.350 0.026 0.000 0.270 235 E C -1.901 174.617 176.600 -0.137 0.000 0.882 235 E CA -0.705 55.689 56.400 -0.011 0.000 0.758 235 E CB 1.197 30.925 29.700 0.046 0.000 1.195 235 E HN 0.642 nan 8.360 nan 0.000 0.419 236 H N 1.499 120.624 119.070 0.092 0.000 2.690 236 H HA 0.408 4.981 4.556 0.028 0.000 0.368 236 H C -0.837 174.488 175.328 -0.006 0.000 1.150 236 H CA -0.541 55.536 56.048 0.048 0.000 1.174 236 H CB 2.294 32.081 29.762 0.041 0.000 1.684 236 H HN 0.417 nan 8.280 nan 0.000 0.538 237 T N 4.112 118.747 114.554 0.135 0.000 2.829 237 T HA 0.553 4.919 4.350 0.026 0.000 0.282 237 T C 0.650 175.302 174.700 -0.078 0.000 0.990 237 T CA -0.603 61.497 62.100 0.001 0.000 1.028 237 T CB 0.432 69.316 68.868 0.026 0.000 0.951 237 T HN 0.501 nan 8.240 nan 0.000 0.460 238 I N -0.556 119.886 120.570 -0.214 0.000 3.174 238 I HA 0.863 5.048 4.170 0.026 0.000 0.313 238 I C -1.216 174.740 176.117 -0.268 0.000 1.155 238 I CA -1.362 59.781 61.300 -0.262 0.000 0.977 238 I CB 2.078 39.867 38.000 -0.352 0.000 1.248 238 I HN 0.359 nan 8.210 nan 0.000 0.453 239 V N 4.104 123.906 119.914 -0.188 0.000 2.417 239 V HA 0.391 4.527 4.120 0.026 0.000 0.291 239 V C 0.005 176.037 176.094 -0.102 0.000 1.024 239 V CA -0.566 61.663 62.300 -0.118 0.000 0.861 239 V CB 1.783 33.568 31.823 -0.064 0.000 0.985 239 V HN 0.583 nan 8.190 nan 0.000 0.436 240 V N 7.051 126.941 119.914 -0.040 0.000 2.509 240 V HA 0.158 4.294 4.120 0.026 0.000 0.297 240 V C 0.984 177.087 176.094 0.015 0.000 1.014 240 V CA 0.881 63.196 62.300 0.025 0.000 1.127 240 V CB 0.473 32.365 31.823 0.115 0.000 0.925 240 V HN 1.073 nan 8.190 nan 0.000 0.480 241 T N 0.543 115.103 114.554 0.010 0.000 2.897 241 T HA 0.242 4.608 4.350 0.026 0.000 0.278 241 T C 0.875 175.586 174.700 0.019 0.000 0.981 241 T CA -0.682 61.423 62.100 0.008 0.000 0.973 241 T CB 1.260 70.126 68.868 -0.003 0.000 1.092 241 T HN 0.585 nan 8.240 nan 0.000 0.543 242 D N 0.657 121.065 120.400 0.014 0.000 2.311 242 D HA -0.112 4.544 4.640 0.026 0.000 0.212 242 D C 1.280 177.594 176.300 0.023 0.000 0.972 242 D CA 1.238 55.248 54.000 0.016 0.000 0.887 242 D CB 0.074 40.880 40.800 0.010 0.000 0.915 242 D HN 0.783 nan 8.370 nan 0.000 0.497 243 N N -1.618 117.103 118.700 0.035 0.000 2.081 243 N HA 0.083 4.838 4.740 0.026 0.000 0.230 243 N C 0.746 176.331 175.510 0.125 0.000 1.351 243 N CA 0.189 53.274 53.050 0.060 0.000 0.840 243 N CB 1.463 39.978 38.487 0.048 0.000 1.189 243 N HN 0.130 nan 8.380 nan 0.000 0.503 244 G N 0.755 109.620 108.800 0.108 0.000 2.927 244 G HA2 0.311 4.287 3.960 0.026 0.000 0.111 244 G HA3 0.311 4.287 3.960 0.026 0.000 0.111 244 G C -1.282 173.668 174.900 0.083 0.000 1.198 244 G CA 0.294 45.506 45.100 0.185 0.000 1.382 244 G HN 0.664 nan 8.290 nan 0.000 0.663 245 C N -0.913 118.416 119.300 0.049 0.000 3.285 245 C HA 0.905 5.381 4.460 0.026 0.000 0.320 245 C C -0.955 174.000 174.990 -0.058 0.000 1.411 245 C CA -0.639 58.367 59.018 -0.021 0.000 1.429 245 C CB 1.345 29.054 27.740 -0.051 0.000 1.812 245 C HN 1.015 nan 8.230 nan 0.000 0.454 246 E N 0.648 120.795 120.200 -0.087 0.000 2.224 246 E HA 0.650 5.016 4.350 0.026 0.000 0.265 246 E C -1.343 175.174 176.600 -0.138 0.000 0.878 246 E CA -0.599 55.739 56.400 -0.104 0.000 0.759 246 E CB 1.370 31.019 29.700 -0.085 0.000 1.164 246 E HN 0.678 nan 8.360 nan 0.000 0.414 247 I N 5.904 126.372 120.570 -0.170 0.000 2.396 247 I HA 0.063 4.248 4.170 0.026 0.000 0.289 247 I C 0.911 176.919 176.117 -0.182 0.000 1.056 247 I CA -0.016 61.150 61.300 -0.224 0.000 1.365 247 I CB 0.826 38.607 38.000 -0.365 0.000 1.407 247 I HN 0.646 nan 8.210 nan 0.000 0.509 248 L N 4.536 125.679 121.223 -0.133 0.000 2.554 248 L HA 0.049 4.405 4.340 0.026 0.000 0.225 248 L C 1.406 178.249 176.870 -0.044 0.000 1.104 248 L CA 0.413 55.206 54.840 -0.078 0.000 0.866 248 L CB -0.236 41.793 42.059 -0.051 0.000 1.047 248 L HN 0.733 nan 8.230 nan 0.000 0.468 249 T N -2.147 112.386 114.554 -0.034 0.000 3.258 249 T HA 0.284 4.650 4.350 0.026 0.000 0.263 249 T C -0.010 174.726 174.700 0.059 0.000 0.983 249 T CA -0.324 61.819 62.100 0.072 0.000 0.907 249 T CB -0.136 68.877 68.868 0.242 0.000 1.096 249 T HN -0.077 nan 8.240 nan 0.000 0.556 250 L N 2.355 123.516 121.223 -0.103 0.000 2.426 250 L HA 0.455 4.811 4.340 0.026 0.000 0.271 250 L C 0.243 177.136 176.870 0.037 0.000 1.169 250 L CA -0.067 54.700 54.840 -0.121 0.000 0.836 250 L CB 0.532 42.487 42.059 -0.174 0.000 1.112 250 L HN 0.227 nan 8.230 nan 0.000 0.465 251 R N 3.012 123.575 120.500 0.106 0.000 2.758 251 R HA 0.292 4.647 4.340 0.026 0.000 0.265 251 R C 0.980 177.314 176.300 0.056 0.000 1.016 251 R CA -0.579 55.575 56.100 0.089 0.000 1.040 251 R CB 1.017 31.385 30.300 0.112 0.000 1.152 251 R HN 0.682 nan 8.270 nan 0.000 0.503 252 K N 0.781 121.208 120.400 0.045 0.000 2.218 252 K HA -0.205 4.131 4.320 0.026 0.000 0.205 252 K C 0.547 177.170 176.600 0.038 0.000 1.046 252 K CA 2.178 58.484 56.287 0.033 0.000 0.933 252 K CB -0.058 32.461 32.500 0.031 0.000 0.728 252 K HN 0.672 nan 8.250 nan 0.000 0.454 253 D N 0.273 120.705 120.400 0.054 0.000 2.339 253 D HA -0.018 4.638 4.640 0.026 0.000 0.217 253 D C -0.299 176.050 176.300 0.082 0.000 1.050 253 D CA -0.127 53.907 54.000 0.056 0.000 0.856 253 D CB -0.095 40.733 40.800 0.047 0.000 0.922 253 D HN 0.132 nan 8.370 nan 0.000 0.518 254 D N 1.170 121.631 120.400 0.102 0.000 2.339 254 D HA 0.077 4.732 4.640 0.026 0.000 0.245 254 D C 0.714 177.075 176.300 0.100 0.000 1.115 254 D CA 0.428 54.530 54.000 0.170 0.000 0.917 254 D CB 1.709 42.603 40.800 0.156 0.000 1.192 254 D HN 0.123 nan 8.370 nan 0.000 0.428 255 T N -0.598 114.047 114.554 0.151 0.000 3.293 255 T HA 0.412 4.778 4.350 0.026 0.000 0.276 255 T C 0.381 175.009 174.700 -0.119 0.000 1.003 255 T CA -0.495 61.638 62.100 0.054 0.000 0.916 255 T CB -0.243 68.701 68.868 0.128 0.000 1.134 255 T HN 0.291 nan 8.240 nan 0.000 0.530 256 I N 1.932 122.313 120.570 -0.315 0.000 2.647 256 I HA 0.538 4.723 4.170 0.026 0.000 0.295 256 I C -2.501 173.441 176.117 -0.293 0.000 1.078 256 I CA -2.931 58.082 61.300 -0.478 0.000 1.048 256 I CB 2.683 40.093 38.000 -0.984 0.000 1.239 256 I HN -0.051 nan 8.210 nan 0.000 0.421 257 P HA 0.168 nan 4.420 nan 0.000 0.274 257 P C -0.043 177.144 177.300 -0.188 0.000 1.231 257 P CA -0.240 62.756 63.100 -0.173 0.000 0.790 257 P CB 1.266 32.880 31.700 -0.143 0.000 0.951 258 A N 3.039 125.766 122.820 -0.155 0.000 1.898 258 A HA -0.037 4.299 4.320 0.026 0.000 0.216 258 A C 1.277 178.778 177.584 -0.138 0.000 1.181 258 A CA 1.073 53.017 52.037 -0.155 0.000 0.620 258 A CB -0.801 18.128 19.000 -0.118 0.000 0.819 258 A HN 0.569 nan 8.150 nan 0.000 0.442 259 I N 0.770 121.271 120.570 -0.116 0.000 2.330 259 I HA 0.304 4.490 4.170 0.026 0.000 0.289 259 I C -1.034 175.017 176.117 -0.110 0.000 1.001 259 I CA -0.158 61.083 61.300 -0.099 0.000 1.193 259 I CB 1.412 39.366 38.000 -0.078 0.000 1.345 259 I HN 0.133 nan 8.210 nan 0.000 0.461 260 I N 5.579 126.085 120.570 -0.106 0.000 2.328 260 I HA 0.261 4.447 4.170 0.026 0.000 0.287 260 I C 0.064 176.107 176.117 -0.124 0.000 1.012 260 I CA -0.115 61.105 61.300 -0.134 0.000 1.195 260 I CB 1.476 39.410 38.000 -0.109 0.000 1.350 260 I HN 0.448 nan 8.210 nan 0.000 0.464 261 S N 5.035 120.619 115.700 -0.193 0.000 2.552 261 S HA 0.390 4.876 4.470 0.026 0.000 0.314 261 S C 0.479 174.942 174.600 -0.227 0.000 1.099 261 S CA -0.585 57.540 58.200 -0.125 0.000 1.070 261 S CB 0.627 63.784 63.200 -0.073 0.000 0.998 261 S HN 0.588 nan 8.310 nan 0.000 0.474 262 H N 2.293 121.351 119.070 -0.021 0.000 2.539 262 H HA 0.188 4.760 4.556 0.026 0.000 0.269 262 H C -0.265 175.055 175.328 -0.012 0.000 0.980 262 H CA -0.095 55.944 56.048 -0.015 0.000 1.152 262 H CB 0.318 30.075 29.762 -0.010 0.000 1.407 262 H HN 0.533 nan 8.280 nan 0.000 0.564 263 D N 1.388 121.823 120.400 0.059 0.000 2.344 263 D HA 0.053 4.709 4.640 0.026 0.000 0.244 263 D C 0.851 177.158 176.300 0.011 0.000 1.134 263 D CA 0.055 54.075 54.000 0.034 0.000 0.930 263 D CB 1.354 42.166 40.800 0.019 0.000 1.175 263 D HN 0.103 nan 8.370 nan 0.000 0.437 264 E N 0.000 120.206 120.200 0.010 0.000 2.725 264 E HA 0.000 4.366 4.350 0.026 0.000 0.291 264 E CA 0.000 56.401 56.400 0.002 0.000 0.976 264 E CB 0.000 29.703 29.700 0.005 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440