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 1yvm_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 GIGQGFHEEP 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 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 I N 2.346 122.934 120.570 0.030 0.000 2.371 3 I HA 0.335 4.521 4.170 0.026 0.000 0.290 3 I C 0.737 176.888 176.117 0.055 0.000 1.028 3 I CA -0.171 61.155 61.300 0.043 0.000 1.345 3 I CB 1.684 39.704 38.000 0.034 0.000 1.407 3 I HN 0.350 nan 8.210 nan 0.000 0.501 4 S N 7.572 123.315 115.700 0.072 0.000 2.498 4 S HA 0.263 4.749 4.470 0.026 0.000 0.281 4 S C -0.163 174.492 174.600 0.092 0.000 1.265 4 S CA -0.627 57.622 58.200 0.083 0.000 1.071 4 S CB -0.087 63.171 63.200 0.097 0.000 0.894 4 S HN 0.314 nan 8.310 nan 0.000 0.491 5 I N 5.026 125.644 120.570 0.079 0.000 2.321 5 I HA 0.362 4.548 4.170 0.026 0.000 0.291 5 I C 0.196 176.360 176.117 0.079 0.000 0.998 5 I CA -0.811 60.533 61.300 0.075 0.000 1.227 5 I CB 1.009 39.043 38.000 0.056 0.000 1.368 5 I HN 0.534 nan 8.210 nan 0.000 0.466 6 K N 4.120 124.568 120.400 0.081 0.000 2.249 6 K HA 0.281 4.617 4.320 0.026 0.000 0.280 6 K C 0.647 177.268 176.600 0.036 0.000 1.033 6 K CA -0.272 56.060 56.287 0.076 0.000 0.946 6 K CB 0.603 33.142 32.500 0.065 0.000 1.005 6 K HN 0.757 nan 8.250 nan 0.000 0.469 7 T N -0.021 114.552 114.554 0.031 0.000 2.766 7 T HA 0.169 4.535 4.350 0.026 0.000 0.295 7 T C -1.638 173.046 174.700 -0.027 0.000 1.024 7 T CA -1.488 60.617 62.100 0.008 0.000 1.018 7 T CB 0.607 69.485 68.868 0.016 0.000 1.002 7 T HN 0.261 nan 8.240 nan 0.000 0.532 8 P HA -0.065 nan 4.420 nan 0.000 0.216 8 P C 1.234 178.489 177.300 -0.075 0.000 1.150 8 P CA 1.069 64.142 63.100 -0.046 0.000 0.837 8 P CB 0.020 31.702 31.700 -0.031 0.000 0.786 9 E N -0.585 119.574 120.200 -0.070 0.000 2.072 9 E HA -0.165 4.201 4.350 0.026 0.000 0.191 9 E C 1.759 178.237 176.600 -0.203 0.000 0.985 9 E CA 1.200 57.543 56.400 -0.096 0.000 0.801 9 E CB -0.940 28.731 29.700 -0.049 0.000 0.750 9 E HN 0.253 nan 8.360 nan 0.000 0.452 10 D N 0.169 120.424 120.400 -0.243 0.000 2.104 10 D HA -0.150 4.506 4.640 0.026 0.000 0.194 10 D C 1.777 177.756 176.300 -0.534 0.000 0.994 10 D CA 0.848 54.538 54.000 -0.516 0.000 0.830 10 D CB -0.116 40.586 40.800 -0.164 0.000 0.959 10 D HN 0.116 nan 8.370 nan 0.000 0.452 11 I N 0.764 121.182 120.570 -0.252 0.000 2.315 11 I HA -0.170 4.015 4.170 0.026 0.000 0.248 11 I C 2.327 178.334 176.117 -0.183 0.000 1.117 11 I CA 0.881 62.074 61.300 -0.179 0.000 1.404 11 I CB -0.906 37.036 38.000 -0.097 0.000 1.071 11 I HN 0.005 nan 8.210 nan 0.000 0.419 12 E N 1.727 121.819 120.200 -0.179 0.000 2.077 12 E HA -0.204 4.162 4.350 0.026 0.000 0.193 12 E C 2.077 178.575 176.600 -0.169 0.000 0.989 12 E CA 1.542 57.858 56.400 -0.140 0.000 0.800 12 E CB -0.100 29.536 29.700 -0.107 0.000 0.746 12 E HN 0.322 nan 8.360 nan 0.000 0.452 13 K N -0.519 119.708 120.400 -0.289 0.000 2.211 13 K HA -0.034 4.302 4.320 0.026 0.000 0.203 13 K C 2.110 178.584 176.600 -0.210 0.000 1.050 13 K CA 1.374 57.490 56.287 -0.286 0.000 0.945 13 K CB -0.093 32.109 32.500 -0.496 0.000 0.732 13 K HN 0.270 nan 8.250 nan 0.000 0.451 14 M N -0.169 119.283 119.600 -0.248 0.000 2.349 14 M HA -0.060 4.436 4.480 0.026 0.000 0.266 14 M C 1.939 178.217 176.300 -0.038 0.000 1.076 14 M CA 1.151 56.410 55.300 -0.068 0.000 1.126 14 M CB -0.002 32.575 32.600 -0.039 0.000 1.392 14 M HN 0.047 nan 8.290 nan 0.000 0.440 15 R N -0.201 120.259 120.500 -0.067 0.000 2.091 15 R HA -0.118 4.238 4.340 0.026 0.000 0.238 15 R C 2.113 178.399 176.300 -0.024 0.000 1.136 15 R CA 1.335 57.408 56.100 -0.046 0.000 0.959 15 R CB -0.588 29.679 30.300 -0.055 0.000 0.856 15 R HN 0.243 nan 8.270 nan 0.000 0.437 16 V N 0.690 120.588 119.914 -0.028 0.000 2.358 16 V HA -0.193 3.943 4.120 0.026 0.000 0.246 16 V C 2.401 178.504 176.094 0.014 0.000 1.047 16 V CA 1.911 64.207 62.300 -0.006 0.000 1.035 16 V CB -0.565 31.252 31.823 -0.010 0.000 0.658 16 V HN 0.393 nan 8.190 nan 0.000 0.452 17 A N 0.413 123.247 122.820 0.023 0.000 1.930 17 A HA -0.024 4.312 4.320 0.026 0.000 0.217 17 A C 2.389 179.997 177.584 0.039 0.000 1.175 17 A CA 1.734 53.793 52.037 0.036 0.000 0.627 17 A CB -1.095 17.941 19.000 0.059 0.000 0.815 17 A HN 0.515 nan 8.150 nan 0.000 0.443 18 G N -0.318 108.505 108.800 0.038 0.000 2.418 18 G HA2 -0.246 3.729 3.960 0.026 0.000 0.217 18 G HA3 -0.246 3.729 3.960 0.026 0.000 0.217 18 G C 1.702 176.629 174.900 0.046 0.000 1.158 18 G CA 1.201 46.327 45.100 0.043 0.000 0.771 18 G HN 0.537 nan 8.290 nan 0.000 0.545 19 R N 0.291 120.811 120.500 0.032 0.000 2.081 19 R HA 0.091 4.447 4.340 0.026 0.000 0.235 19 R C 2.540 178.879 176.300 0.064 0.000 1.131 19 R CA 1.084 57.209 56.100 0.041 0.000 0.960 19 R CB -0.666 29.651 30.300 0.028 0.000 0.856 19 R HN 0.386 nan 8.270 nan 0.000 0.436 20 L N -0.161 121.098 121.223 0.060 0.000 2.042 20 L HA -0.144 4.212 4.340 0.026 0.000 0.210 20 L C 2.546 179.477 176.870 0.100 0.000 1.076 20 L CA 1.431 56.319 54.840 0.080 0.000 0.749 20 L CB -0.713 41.377 42.059 0.051 0.000 0.893 20 L HN 0.382 nan 8.230 nan 0.000 0.432 21 A N 0.046 122.913 122.820 0.080 0.000 1.877 21 A HA -0.183 4.153 4.320 0.026 0.000 0.216 21 A C 2.545 180.192 177.584 0.106 0.000 1.186 21 A CA 1.783 53.872 52.037 0.086 0.000 0.620 21 A CB -0.744 18.301 19.000 0.075 0.000 0.822 21 A HN 0.407 nan 8.150 nan 0.000 0.443 22 A N -0.173 122.711 122.820 0.107 0.000 1.908 22 A HA -0.203 4.132 4.320 0.026 0.000 0.218 22 A C 1.904 179.555 177.584 0.112 0.000 1.181 22 A CA 1.703 53.811 52.037 0.119 0.000 0.627 22 A CB -0.598 18.467 19.000 0.109 0.000 0.818 22 A HN 0.650 nan 8.150 nan 0.000 0.445 23 E N -0.344 119.924 120.200 0.114 0.000 2.153 23 E HA -0.123 4.243 4.350 0.026 0.000 0.194 23 E C 1.934 178.587 176.600 0.088 0.000 0.988 23 E CA 1.189 57.663 56.400 0.123 0.000 0.811 23 E CB -0.284 29.519 29.700 0.172 0.000 0.746 23 E HN 0.441 nan 8.360 nan 0.000 0.466 24 V N 1.492 121.469 119.914 0.106 0.000 2.343 24 V HA -0.254 3.882 4.120 0.026 0.000 0.247 24 V C 2.275 178.370 176.094 0.003 0.000 1.051 24 V CA 1.431 63.740 62.300 0.015 0.000 1.036 24 V CB -0.402 31.471 31.823 0.084 0.000 0.654 24 V HN 0.276 nan 8.190 nan 0.000 0.451 25 L N -0.395 120.883 121.223 0.092 0.000 2.093 25 L HA -0.163 4.193 4.340 0.026 0.000 0.208 25 L C 2.569 179.553 176.870 0.190 0.000 1.085 25 L CA 1.562 56.511 54.840 0.181 0.000 0.755 25 L CB -0.569 41.603 42.059 0.189 0.000 0.904 25 L HN 0.399 nan 8.230 nan 0.000 0.435 26 E N -0.367 119.903 120.200 0.117 0.000 2.106 26 E HA -0.236 4.130 4.350 0.026 0.000 0.192 26 E C 2.198 178.831 176.600 0.055 0.000 0.984 26 E CA 0.961 57.423 56.400 0.103 0.000 0.806 26 E CB -0.130 29.618 29.700 0.080 0.000 0.750 26 E HN 0.370 nan 8.360 nan 0.000 0.458 27 M N 0.957 120.536 119.600 -0.035 0.000 2.132 27 M HA -0.126 4.369 4.480 0.026 0.000 0.263 27 M C 2.148 178.448 176.300 -0.001 0.000 1.065 27 M CA 1.339 56.566 55.300 -0.121 0.000 1.122 27 M CB -0.161 32.132 32.600 -0.512 0.000 1.365 27 M HN 0.150 nan 8.290 nan 0.000 0.411 28 I N 1.027 121.592 120.570 -0.008 0.000 2.928 28 I HA -0.135 4.051 4.170 0.026 0.000 0.266 28 I C 2.129 178.258 176.117 0.019 0.000 1.234 28 I CA 0.984 62.305 61.300 0.034 0.000 1.483 28 I CB -0.537 37.392 38.000 -0.120 0.000 1.097 28 I HN 0.423 nan 8.210 nan 0.000 0.455 29 E N 1.307 121.507 120.200 0.000 0.000 2.065 29 E HA -0.223 4.143 4.350 0.026 0.000 0.201 29 E C -0.701 175.871 176.600 -0.047 0.000 1.016 29 E CA 1.853 58.250 56.400 -0.005 0.000 0.818 29 E CB -0.791 29.038 29.700 0.216 0.000 0.749 29 E HN 0.368 nan 8.360 nan 0.000 0.453 30 P HA -0.121 nan 4.420 nan 0.000 0.230 30 P C 0.350 177.529 177.300 -0.201 0.000 1.158 30 P CA 1.101 64.107 63.100 -0.158 0.000 0.769 30 P CB -0.182 31.368 31.700 -0.249 0.000 0.807 31 Y N -0.595 119.636 120.300 -0.115 0.000 2.544 31 Y HA 0.035 4.601 4.550 0.026 0.000 0.286 31 Y C 1.345 177.163 175.900 -0.135 0.000 1.141 31 Y CA 0.061 58.093 58.100 -0.113 0.000 1.299 31 Y CB -0.380 38.007 38.460 -0.122 0.000 1.030 31 Y HN -0.317 nan 8.280 nan 0.000 0.543 32 V N 4.016 123.901 119.914 -0.049 0.000 2.326 32 V HA 0.101 4.237 4.120 0.026 0.000 0.249 32 V C -0.163 175.903 176.094 -0.047 0.000 1.114 32 V CA -0.193 62.035 62.300 -0.120 0.000 1.028 32 V CB -1.140 30.482 31.823 -0.335 0.000 1.170 32 V HN 0.226 nan 8.190 nan 0.000 0.494 33 K N 4.246 124.634 120.400 -0.020 0.000 2.509 33 K HA 0.707 5.043 4.320 0.026 0.000 0.266 33 K C -3.239 173.361 176.600 -0.001 0.000 0.987 33 K CA -2.455 53.829 56.287 -0.006 0.000 0.868 33 K CB 1.494 33.990 32.500 -0.006 0.000 1.421 33 K HN 0.040 nan 8.250 nan 0.000 0.444 34 P HA 0.012 nan 4.420 nan 0.000 0.265 34 P C 0.506 177.808 177.300 0.003 0.000 1.193 34 P CA 1.174 64.276 63.100 0.004 0.000 0.765 34 P CB 0.483 32.186 31.700 0.005 0.000 0.823 35 G N 1.134 109.935 108.800 0.003 0.000 2.195 35 G HA2 -0.208 3.767 3.960 0.026 0.000 0.246 35 G HA3 -0.208 3.767 3.960 0.026 0.000 0.246 35 G C 0.086 174.989 174.900 0.004 0.000 0.984 35 G CA -0.040 45.062 45.100 0.004 0.000 0.633 35 G HN 0.657 nan 8.290 nan 0.000 0.525 36 V N 1.857 121.772 119.914 0.003 0.000 2.644 36 V HA 0.762 4.897 4.120 0.026 0.000 0.295 36 V C 0.894 176.984 176.094 -0.006 0.000 1.053 36 V CA 0.493 62.794 62.300 0.002 0.000 0.987 36 V CB 1.748 33.575 31.823 0.008 0.000 1.006 36 V HN 1.193 nan 8.190 nan 0.000 0.472 37 S N 2.597 118.291 115.700 -0.010 0.000 2.654 37 S HA 0.292 4.778 4.470 0.026 0.000 0.283 37 S C 1.120 175.710 174.600 -0.018 0.000 1.180 37 S CA 0.147 58.340 58.200 -0.011 0.000 1.021 37 S CB 1.437 64.633 63.200 -0.008 0.000 1.018 37 S HN 1.037 nan 8.310 nan 0.000 0.532 38 T N -1.390 113.158 114.554 -0.010 0.000 2.962 38 T HA 0.064 4.429 4.350 0.026 0.000 0.270 38 T C 1.938 176.631 174.700 -0.011 0.000 1.088 38 T CA 0.991 63.086 62.100 -0.009 0.000 1.127 38 T CB -1.195 67.680 68.868 0.012 0.000 0.883 38 T HN 0.837 nan 8.240 nan 0.000 0.493 39 G N 1.405 110.199 108.800 -0.011 0.000 2.440 39 G HA2 -0.234 3.742 3.960 0.026 0.000 0.218 39 G HA3 -0.234 3.742 3.960 0.026 0.000 0.218 39 G C 1.533 176.413 174.900 -0.033 0.000 1.154 39 G CA 1.013 46.102 45.100 -0.017 0.000 0.767 39 G HN 0.542 nan 8.290 nan 0.000 0.552 40 E N 0.499 120.673 120.200 -0.043 0.000 2.072 40 E HA -0.016 4.350 4.350 0.026 0.000 0.191 40 E C 2.602 179.135 176.600 -0.112 0.000 0.985 40 E CA 0.634 56.994 56.400 -0.067 0.000 0.801 40 E CB -0.466 29.202 29.700 -0.054 0.000 0.750 40 E HN 0.445 nan 8.360 nan 0.000 0.452 41 L N 0.354 121.514 121.223 -0.105 0.000 2.012 41 L HA -0.206 4.149 4.340 0.026 0.000 0.210 41 L C 2.346 179.146 176.870 -0.116 0.000 1.073 41 L CA 1.941 56.693 54.840 -0.146 0.000 0.748 41 L CB -0.602 41.388 42.059 -0.115 0.000 0.891 41 L HN 0.250 nan 8.230 nan 0.000 0.431 42 D N -0.129 120.237 120.400 -0.055 0.000 2.117 42 D HA -0.198 4.458 4.640 0.026 0.000 0.197 42 D C 2.331 178.612 176.300 -0.031 0.000 0.987 42 D CA 1.180 55.170 54.000 -0.018 0.000 0.829 42 D CB 0.124 40.935 40.800 0.018 0.000 0.961 42 D HN 0.096 nan 8.370 nan 0.000 0.460 43 R N -0.254 120.215 120.500 -0.051 0.000 2.096 43 R HA -0.048 4.307 4.340 0.026 0.000 0.235 43 R C 2.472 178.729 176.300 -0.071 0.000 1.127 43 R CA 1.041 57.110 56.100 -0.050 0.000 0.968 43 R CB -0.275 29.994 30.300 -0.053 0.000 0.861 43 R HN 0.372 nan 8.270 nan 0.000 0.440 44 I N -0.116 120.370 120.570 -0.140 0.000 2.252 44 I HA -0.327 3.859 4.170 0.026 0.000 0.245 44 I C 2.366 178.417 176.117 -0.110 0.000 1.102 44 I CA 0.946 62.123 61.300 -0.205 0.000 1.385 44 I CB -0.218 37.493 38.000 -0.481 0.000 1.064 44 I HN 0.248 nan 8.210 nan 0.000 0.414 45 C N 0.186 119.430 119.300 -0.094 0.000 2.432 45 C HA -0.162 4.314 4.460 0.026 0.000 0.277 45 C C 2.718 177.741 174.990 0.055 0.000 1.249 45 C CA 1.098 60.107 59.018 -0.015 0.000 1.725 45 C CB -1.412 26.321 27.740 -0.011 0.000 2.028 45 C HN 0.565 nan 8.230 nan 0.000 0.477 46 N N 0.789 119.507 118.700 0.029 0.000 2.084 46 N HA -0.157 4.599 4.740 0.026 0.000 0.190 46 N C 1.147 176.674 175.510 0.027 0.000 1.030 46 N CA 1.549 54.619 53.050 0.033 0.000 0.849 46 N CB -0.300 38.200 38.487 0.022 0.000 1.012 46 N HN 0.435 nan 8.380 nan 0.000 0.423 47 D N -0.064 120.348 120.400 0.019 0.000 2.133 47 D HA -0.194 4.462 4.640 0.026 0.000 0.195 47 D C 1.640 177.957 176.300 0.028 0.000 0.997 47 D CA 0.995 55.003 54.000 0.013 0.000 0.840 47 D CB -0.546 40.259 40.800 0.008 0.000 0.947 47 D HN 0.409 nan 8.370 nan 0.000 0.452 48 Y N 0.963 121.225 120.300 -0.065 0.000 2.163 48 Y HA -0.113 4.453 4.550 0.026 0.000 0.288 48 Y C 2.293 178.149 175.900 -0.075 0.000 1.136 48 Y CA 1.178 59.240 58.100 -0.063 0.000 1.147 48 Y CB -0.285 38.148 38.460 -0.044 0.000 0.987 48 Y HN -0.095 nan 8.280 nan 0.000 0.509 49 I N -1.222 119.402 120.570 0.089 0.000 2.163 49 I HA -0.331 3.855 4.170 0.026 0.000 0.243 49 I C 2.201 178.252 176.117 -0.110 0.000 1.085 49 I CA 1.406 62.701 61.300 -0.009 0.000 1.347 49 I CB -0.582 37.443 38.000 0.042 0.000 1.044 49 I HN 0.082 nan 8.210 nan 0.000 0.408 50 V N 1.004 120.870 119.914 -0.080 0.000 2.283 50 V HA -0.244 3.892 4.120 0.026 0.000 0.243 50 V C 1.726 177.718 176.094 -0.169 0.000 1.039 50 V CA 2.424 64.672 62.300 -0.086 0.000 1.016 50 V CB -0.776 31.025 31.823 -0.037 0.000 0.650 50 V HN 0.469 nan 8.190 nan 0.000 0.449 51 N N -1.060 117.523 118.700 -0.196 0.000 2.405 51 N HA -0.019 4.737 4.740 0.026 0.000 0.175 51 N C 1.650 176.885 175.510 -0.459 0.000 1.051 51 N CA 0.424 53.333 53.050 -0.235 0.000 0.899 51 N CB 0.282 38.704 38.487 -0.109 0.000 1.000 51 N HN 0.447 nan 8.380 nan 0.000 0.451 52 E N 0.855 120.733 120.200 -0.537 0.000 2.175 52 E HA 0.038 4.404 4.350 0.026 0.000 0.195 52 E C 1.396 177.556 176.600 -0.734 0.000 0.934 52 E CA 0.510 56.532 56.400 -0.630 0.000 0.870 52 E CB 0.065 29.351 29.700 -0.690 0.000 0.838 52 E HN 0.363 nan 8.360 nan 0.000 0.474 53 Q N 0.097 119.526 119.800 -0.618 0.000 2.378 53 Q HA -0.037 4.319 4.340 0.026 0.000 0.205 53 Q C -0.369 175.514 176.000 -0.194 0.000 0.954 53 Q CA 0.312 55.908 55.803 -0.345 0.000 0.901 53 Q CB 0.126 28.736 28.738 -0.214 0.000 0.981 53 Q HN 0.329 nan 8.270 nan 0.000 0.483 54 H N -1.817 117.195 119.070 -0.097 0.000 2.770 54 H HA -0.162 4.410 4.556 0.026 0.000 0.309 54 H C -0.319 174.980 175.328 -0.048 0.000 1.206 54 H CA 0.824 56.835 56.048 -0.062 0.000 1.147 54 H CB -1.791 27.939 29.762 -0.053 0.000 1.422 54 H HN 0.398 nan 8.280 nan 0.000 0.420 55 A N -0.342 122.478 122.820 -0.001 0.000 2.486 55 A HA 0.906 5.242 4.320 0.026 0.000 0.277 55 A C 0.190 177.760 177.584 -0.025 0.000 1.282 55 A CA -0.037 51.993 52.037 -0.011 0.000 0.784 55 A CB 1.960 20.947 19.000 -0.022 0.000 1.350 55 A HN 0.597 nan 8.150 nan 0.000 0.454 56 V N -2.486 117.404 119.914 -0.040 0.000 3.078 56 V HA 0.817 4.953 4.120 0.026 0.000 0.311 56 V C -0.037 176.028 176.094 -0.047 0.000 1.138 56 V CA -0.167 62.112 62.300 -0.034 0.000 1.007 56 V CB 1.315 33.121 31.823 -0.028 0.000 1.045 56 V HN 1.442 nan 8.190 nan 0.000 0.432 57 S N 1.812 117.502 115.700 -0.016 0.000 2.505 57 S HA 0.553 5.038 4.470 0.026 0.000 0.276 57 S C 1.321 175.902 174.600 -0.033 0.000 1.274 57 S CA 0.133 58.325 58.200 -0.013 0.000 1.053 57 S CB 0.908 64.136 63.200 0.047 0.000 0.919 57 S HN 1.836 nan 8.310 nan 0.000 0.490 58 A N 4.269 127.008 122.820 -0.134 0.000 2.067 58 A HA 0.004 4.340 4.320 0.026 0.000 0.219 58 A C 2.184 179.765 177.584 -0.006 0.000 1.158 58 A CA 1.143 53.072 52.037 -0.180 0.000 0.661 58 A CB -1.066 17.581 19.000 -0.589 0.000 0.801 58 A HN 0.962 nan 8.150 nan 0.000 0.452 59 C N -1.205 118.147 119.300 0.087 0.000 2.446 59 C HA 0.088 4.564 4.460 0.026 0.000 0.277 59 C C 1.223 176.437 174.990 0.374 0.000 1.275 59 C CA -0.217 58.951 59.018 0.251 0.000 1.727 59 C CB -1.504 26.361 27.740 0.209 0.000 2.010 59 C HN 0.578 nan 8.230 nan 0.000 0.486 60 L N 1.626 123.011 121.223 0.269 0.000 2.500 60 L HA 0.433 4.789 4.340 0.026 0.000 0.272 60 L C 1.198 178.190 176.870 0.203 0.000 1.149 60 L CA 1.512 56.488 54.840 0.227 0.000 0.897 60 L CB -0.359 41.778 42.059 0.131 0.000 1.178 60 L HN 0.586 nan 8.230 nan 0.000 0.473 61 G N 3.496 112.411 108.800 0.191 0.000 2.253 61 G HA2 -0.364 3.612 3.960 0.026 0.000 0.251 61 G HA3 -0.364 3.612 3.960 0.026 0.000 0.251 61 G C 0.198 175.201 174.900 0.171 0.000 0.998 61 G CA 0.291 45.471 45.100 0.134 0.000 0.621 61 G HN 0.730 nan 8.290 nan 0.000 0.524 62 Y N 3.177 123.561 120.300 0.140 0.000 2.650 62 Y HA 0.369 4.934 4.550 0.026 0.000 0.342 62 Y C 1.539 177.526 175.900 0.145 0.000 1.110 62 Y CA 0.803 58.989 58.100 0.143 0.000 1.438 62 Y CB -0.363 38.275 38.460 0.297 0.000 1.181 62 Y HN 0.471 nan 8.280 nan 0.000 0.526 63 H N 3.453 122.385 119.070 -0.230 0.000 2.921 63 H HA -0.228 4.345 4.556 0.027 0.000 0.281 63 H C 1.412 176.665 175.328 -0.125 0.000 1.165 63 H CA 1.176 57.094 56.048 -0.217 0.000 1.151 63 H CB -1.398 28.196 29.762 -0.279 0.000 1.311 63 H HN 1.151 nan 8.280 nan 0.000 0.361 64 G N -0.544 108.258 108.800 0.004 0.000 2.157 64 G HA2 -0.365 3.611 3.960 0.026 0.000 0.248 64 G HA3 -0.365 3.611 3.960 0.026 0.000 0.248 64 G C 0.046 174.932 174.900 -0.024 0.000 0.979 64 G CA 0.287 45.376 45.100 -0.020 0.000 0.650 64 G HN 0.618 nan 8.290 nan 0.000 0.529 65 Y N 2.496 122.727 120.300 -0.114 0.000 2.717 65 Y HA 0.346 4.913 4.550 0.028 0.000 0.330 65 Y C -0.499 175.364 175.900 -0.062 0.000 1.217 65 Y CA -0.317 57.687 58.100 -0.160 0.000 1.506 65 Y CB 1.086 39.478 38.460 -0.113 0.000 1.268 65 Y HN 0.078 nan 8.280 nan 0.000 0.561 66 P HA 0.044 nan 4.420 nan 0.000 0.257 66 P C -0.448 176.679 177.300 -0.287 0.000 1.241 66 P CA 0.764 63.662 63.100 -0.337 0.000 0.816 66 P CB 0.747 32.253 31.700 -0.324 0.000 1.150 67 K N -0.820 119.312 120.400 -0.446 0.000 2.279 67 K HA 0.352 4.688 4.320 0.026 0.000 0.238 67 K C 0.889 177.608 176.600 0.198 0.000 1.084 67 K CA -0.420 55.803 56.287 -0.107 0.000 0.885 67 K CB 0.821 33.248 32.500 -0.120 0.000 1.319 67 K HN -0.268 nan 8.250 nan 0.000 0.494 68 S N -0.750 115.070 115.700 0.199 0.000 2.506 68 S HA 0.093 4.579 4.470 0.026 0.000 0.219 68 S C 0.480 175.210 174.600 0.217 0.000 1.031 68 S CA 0.179 58.497 58.200 0.197 0.000 0.911 68 S CB 0.147 63.408 63.200 0.102 0.000 0.812 68 S HN 0.360 nan 8.310 nan 0.000 0.497 69 V N -1.404 118.657 119.914 0.244 0.000 3.141 69 V HA 0.725 4.861 4.120 0.026 0.000 0.312 69 V C -0.806 175.463 176.094 0.291 0.000 1.157 69 V CA -1.297 61.130 62.300 0.212 0.000 1.041 69 V CB 1.059 32.964 31.823 0.136 0.000 1.071 69 V HN 0.209 nan 8.190 nan 0.000 0.441 70 C N 2.275 121.712 119.300 0.230 0.000 2.295 70 C HA 0.729 5.205 4.460 0.026 0.000 0.331 70 C C 0.053 175.146 174.990 0.172 0.000 1.280 70 C CA -0.369 58.800 59.018 0.253 0.000 1.746 70 C CB -0.555 27.319 27.740 0.223 0.000 2.328 70 C HN 0.714 nan 8.230 nan 0.000 0.521 71 I N 3.123 123.791 120.570 0.163 0.000 2.411 71 I HA 0.281 4.466 4.170 0.026 0.000 0.284 71 I C -0.229 175.931 176.117 0.073 0.000 1.012 71 I CA 0.274 61.633 61.300 0.098 0.000 1.119 71 I CB 1.342 39.389 38.000 0.078 0.000 1.261 71 I HN 0.578 nan 8.210 nan 0.000 0.448 72 S N 7.266 122.985 115.700 0.032 0.000 2.566 72 S HA 0.599 5.085 4.470 0.026 0.000 0.324 72 S C -0.275 174.314 174.600 -0.018 0.000 1.081 72 S CA -0.474 57.721 58.200 -0.007 0.000 1.105 72 S CB 1.083 64.248 63.200 -0.059 0.000 0.981 72 S HN 0.360 nan 8.310 nan 0.000 0.464 73 I N 3.506 124.069 120.570 -0.012 0.000 2.392 73 I HA 0.337 4.523 4.170 0.026 0.000 0.295 73 I C 0.730 176.829 176.117 -0.030 0.000 0.985 73 I CA -0.599 60.693 61.300 -0.015 0.000 1.221 73 I CB 0.912 38.912 38.000 -0.001 0.000 1.366 73 I HN 0.565 nan 8.210 nan 0.000 0.467 74 N N 4.010 122.687 118.700 -0.037 0.000 1.758 74 N HA -0.316 4.440 4.740 0.026 0.000 0.152 74 N C 1.340 176.813 175.510 -0.060 0.000 0.558 74 N CA 2.137 55.160 53.050 -0.045 0.000 1.229 74 N CB -0.716 37.753 38.487 -0.030 0.000 1.337 74 N HN 0.837 nan 8.380 nan 0.000 0.432 75 E N 2.439 122.608 120.200 -0.052 0.000 2.418 75 E HA 0.002 4.368 4.350 0.026 0.000 0.197 75 E C 0.328 176.887 176.600 -0.069 0.000 1.026 75 E CA 0.479 56.844 56.400 -0.059 0.000 0.862 75 E CB -0.226 29.448 29.700 -0.043 0.000 0.799 75 E HN 0.369 nan 8.360 nan 0.000 0.518 76 V N 2.424 122.299 119.914 -0.065 0.000 2.540 76 V HA -0.077 4.058 4.120 0.026 0.000 0.297 76 V C 1.633 177.652 176.094 -0.125 0.000 1.024 76 V CA 0.003 62.252 62.300 -0.083 0.000 1.105 76 V CB 1.329 33.118 31.823 -0.056 0.000 0.938 76 V HN 0.050 nan 8.190 nan 0.000 0.482 77 V N 4.169 123.979 119.914 -0.173 0.000 2.446 77 V HA 0.003 4.139 4.120 0.026 0.000 0.244 77 V C 0.757 176.668 176.094 -0.305 0.000 1.039 77 V CA 1.509 63.675 62.300 -0.224 0.000 1.045 77 V CB 0.349 32.029 31.823 -0.238 0.000 0.681 77 V HN 1.110 nan 8.190 nan 0.000 0.459 78 C N -3.005 116.058 119.300 -0.394 0.000 3.292 78 C HA 0.536 5.012 4.460 0.026 0.000 0.338 78 C C 0.278 174.995 174.990 -0.455 0.000 1.323 78 C CA -0.648 58.070 59.018 -0.500 0.000 1.232 78 C CB 0.598 27.809 27.740 -0.882 0.000 1.517 78 C HN 0.690 nan 8.230 nan 0.000 0.470 79 H N -0.592 118.285 119.070 -0.321 0.000 2.958 79 H HA -0.135 4.437 4.556 0.027 0.000 0.274 79 H C 1.044 176.387 175.328 0.025 0.000 1.184 79 H CA 0.571 56.448 56.048 -0.285 0.000 1.143 79 H CB -1.209 27.850 29.762 -1.172 0.000 1.297 79 H HN 1.326 nan 8.280 nan 0.000 0.356 80 G N 0.952 109.831 108.800 0.133 0.000 2.265 80 G HA2 0.272 4.248 3.960 0.026 0.000 0.240 80 G HA3 0.272 4.248 3.960 0.026 0.000 0.240 80 G C 0.263 175.351 174.900 0.312 0.000 1.270 80 G CA -0.070 45.139 45.100 0.180 0.000 0.901 80 G HN 0.345 nan 8.290 nan 0.000 0.507 81 I N 4.293 125.043 120.570 0.299 0.000 2.315 81 I HA 0.201 4.387 4.170 0.026 0.000 0.291 81 I C -1.862 174.339 176.117 0.141 0.000 1.006 81 I CA -1.977 59.488 61.300 0.274 0.000 1.265 81 I CB 1.895 40.000 38.000 0.175 0.000 1.387 81 I HN 0.278 nan 8.210 nan 0.000 0.475 82 P HA 0.072 nan 4.420 nan 0.000 0.267 82 P C -0.984 176.328 177.300 0.020 0.000 1.200 82 P CA 0.125 63.262 63.100 0.061 0.000 0.772 82 P CB 0.495 32.229 31.700 0.056 0.000 0.855 83 D N 0.848 121.255 120.400 0.012 0.000 2.804 83 D HA 0.057 4.713 4.640 0.026 0.000 0.209 83 D C -0.023 176.276 176.300 -0.002 0.000 1.314 83 D CA -0.303 53.698 54.000 0.002 0.000 0.894 83 D CB 0.866 41.673 40.800 0.012 0.000 1.615 83 D HN 0.088 nan 8.370 nan 0.000 0.571 84 D N 2.152 122.547 120.400 -0.008 0.000 2.265 84 D HA -0.074 4.582 4.640 0.026 0.000 0.208 84 D C 1.485 177.782 176.300 -0.005 0.000 0.977 84 D CA 1.039 55.034 54.000 -0.009 0.000 0.871 84 D CB 0.259 41.053 40.800 -0.012 0.000 0.925 84 D HN 0.467 nan 8.370 nan 0.000 0.485 85 A N -0.134 122.685 122.820 -0.002 0.000 2.238 85 A HA 0.038 4.373 4.320 0.026 0.000 0.210 85 A C 1.158 178.744 177.584 0.003 0.000 1.179 85 A CA -0.065 51.972 52.037 0.000 0.000 0.827 85 A CB 0.099 19.100 19.000 0.001 0.000 0.856 85 A HN -0.059 nan 8.150 nan 0.000 0.488 86 K N 1.100 121.503 120.400 0.004 0.000 2.267 86 K HA 0.538 4.873 4.320 0.026 0.000 0.282 86 K C -1.022 175.580 176.600 0.003 0.000 1.078 86 K CA -0.001 56.289 56.287 0.007 0.000 0.903 86 K CB -0.054 32.454 32.500 0.013 0.000 1.111 86 K HN 0.304 nan 8.250 nan 0.000 0.475 87 L N 5.709 126.933 121.223 0.003 0.000 2.309 87 L HA 0.451 4.807 4.340 0.026 0.000 0.282 87 L C -0.187 176.684 176.870 0.001 0.000 1.036 87 L CA -1.062 53.778 54.840 0.001 0.000 0.806 87 L CB 1.136 43.196 42.059 0.001 0.000 1.220 87 L HN 0.444 nan 8.230 nan 0.000 0.429 88 L N 3.434 124.656 121.223 -0.000 0.000 2.399 88 L HA 0.505 4.860 4.340 0.026 0.000 0.266 88 L C -0.001 176.871 176.870 0.003 0.000 1.114 88 L CA -0.420 54.420 54.840 0.001 0.000 0.804 88 L CB 1.064 43.121 42.059 -0.003 0.000 1.146 88 L HN 0.669 nan 8.230 nan 0.000 0.451 89 K N -0.463 119.940 120.400 0.005 0.000 2.522 89 K HA 0.391 4.727 4.320 0.026 0.000 0.275 89 K C -1.423 175.182 176.600 0.008 0.000 1.006 89 K CA -1.044 55.246 56.287 0.006 0.000 0.890 89 K CB 1.365 33.868 32.500 0.004 0.000 1.475 89 K HN 0.264 nan 8.250 nan 0.000 0.441 90 D N 0.269 120.674 120.400 0.008 0.000 2.533 90 D HA 0.088 4.744 4.640 0.026 0.000 0.236 90 D C 1.028 177.334 176.300 0.010 0.000 1.137 90 D CA 2.597 56.604 54.000 0.010 0.000 0.867 90 D CB 0.868 41.674 40.800 0.009 0.000 1.170 90 D HN 0.884 nan 8.370 nan 0.000 0.474 91 G N 2.798 111.606 108.800 0.014 0.000 2.217 91 G HA2 -0.245 3.731 3.960 0.026 0.000 0.246 91 G HA3 -0.245 3.731 3.960 0.026 0.000 0.246 91 G C 0.195 175.101 174.900 0.010 0.000 0.990 91 G CA -0.068 45.039 45.100 0.012 0.000 0.627 91 G HN 0.534 nan 8.290 nan 0.000 0.522 92 D N 1.060 121.467 120.400 0.011 0.000 2.449 92 D HA 0.435 5.091 4.640 0.026 0.000 0.236 92 D C 1.190 177.499 176.300 0.015 0.000 1.149 92 D CA 0.708 54.714 54.000 0.009 0.000 0.878 92 D CB 0.741 41.548 40.800 0.011 0.000 1.198 92 D HN 0.847 nan 8.370 nan 0.000 0.446 93 I N -1.594 118.977 120.570 0.001 0.000 2.441 93 I HA 0.628 4.814 4.170 0.026 0.000 0.295 93 I C -0.962 175.155 176.117 0.001 0.000 0.994 93 I CA -0.880 60.420 61.300 0.000 0.000 1.144 93 I CB 1.873 39.855 38.000 -0.031 0.000 1.314 93 I HN -0.091 nan 8.210 nan 0.000 0.445 94 V N 5.362 125.296 119.914 0.033 0.000 2.612 94 V HA 0.363 4.499 4.120 0.026 0.000 0.301 94 V C -0.474 175.666 176.094 0.076 0.000 1.059 94 V CA -0.579 61.755 62.300 0.056 0.000 0.886 94 V CB 1.616 33.492 31.823 0.088 0.000 1.007 94 V HN 0.888 nan 8.190 nan 0.000 0.426 95 N N 4.920 123.623 118.700 0.005 0.000 2.438 95 N HA 0.523 5.279 4.740 0.026 0.000 0.282 95 N C -1.192 174.357 175.510 0.064 0.000 1.037 95 N CA -0.329 52.702 53.050 -0.031 0.000 0.942 95 N CB 1.386 39.805 38.487 -0.113 0.000 1.136 95 N HN 0.662 nan 8.380 nan 0.000 0.481 96 I N 2.165 122.812 120.570 0.129 0.000 2.382 96 I HA 0.162 4.348 4.170 0.026 0.000 0.286 96 I C -0.542 175.638 176.117 0.104 0.000 1.002 96 I CA -0.806 60.582 61.300 0.147 0.000 1.135 96 I CB 1.633 39.762 38.000 0.216 0.000 1.288 96 I HN 0.378 nan 8.210 nan 0.000 0.448 97 D N 6.607 127.067 120.400 0.101 0.000 2.344 97 D HA 0.452 5.108 4.640 0.026 0.000 0.239 97 D C -1.053 175.327 176.300 0.133 0.000 1.064 97 D CA -0.249 53.816 54.000 0.109 0.000 0.829 97 D CB 1.980 42.850 40.800 0.115 0.000 1.129 97 D HN 0.099 nan 8.370 nan 0.000 0.506 98 V N 3.335 123.323 119.914 0.124 0.000 2.495 98 V HA 0.597 4.733 4.120 0.026 0.000 0.298 98 V C 0.061 176.205 176.094 0.085 0.000 1.031 98 V CA -0.533 61.830 62.300 0.104 0.000 0.871 98 V CB 2.034 33.913 31.823 0.094 0.000 0.988 98 V HN 0.639 nan 8.190 nan 0.000 0.432 99 T N 3.754 118.322 114.554 0.023 0.000 2.937 99 T HA 0.538 4.904 4.350 0.026 0.000 0.297 99 T C -0.699 173.915 174.700 -0.143 0.000 0.991 99 T CA -0.372 61.667 62.100 -0.101 0.000 0.990 99 T CB 1.679 70.320 68.868 -0.378 0.000 0.991 99 T HN 0.326 nan 8.240 nan 0.000 0.440 100 V N 4.643 124.492 119.914 -0.108 0.000 2.513 100 V HA 0.579 4.714 4.120 0.026 0.000 0.299 100 V C -0.247 175.733 176.094 -0.189 0.000 1.035 100 V CA -0.883 61.355 62.300 -0.105 0.000 0.889 100 V CB 1.722 33.529 31.823 -0.026 0.000 0.988 100 V HN 0.779 nan 8.190 nan 0.000 0.440 101 I N 4.199 124.625 120.570 -0.240 0.000 2.354 101 I HA 0.574 4.760 4.170 0.026 0.000 0.292 101 I C -0.368 175.663 176.117 -0.144 0.000 0.989 101 I CA -0.663 60.442 61.300 -0.324 0.000 1.188 101 I CB 1.675 39.394 38.000 -0.469 0.000 1.342 101 I HN 0.434 nan 8.210 nan 0.000 0.457 102 K N 4.963 125.320 120.400 -0.072 0.000 2.541 102 K HA 0.337 4.673 4.320 0.026 0.000 0.250 102 K C -0.778 175.854 176.600 0.054 0.000 0.950 102 K CA -0.308 55.977 56.287 -0.003 0.000 0.805 102 K CB 0.847 33.356 32.500 0.015 0.000 1.166 102 K HN 0.485 nan 8.250 nan 0.000 0.430 103 D N 3.758 124.187 120.400 0.049 0.000 2.772 103 D HA -0.178 4.477 4.640 0.026 0.000 0.233 103 D C 0.686 177.084 176.300 0.165 0.000 1.143 103 D CA 2.172 56.233 54.000 0.101 0.000 0.700 103 D CB -1.192 39.679 40.800 0.120 0.000 1.076 103 D HN 1.023 nan 8.370 nan 0.000 0.430 104 G N -1.809 107.002 108.800 0.018 0.000 2.179 104 G HA2 -0.338 3.637 3.960 0.026 0.000 0.260 104 G HA3 -0.338 3.637 3.960 0.026 0.000 0.260 104 G C 0.224 174.936 174.900 -0.313 0.000 0.977 104 G CA 0.314 45.332 45.100 -0.137 0.000 0.641 104 G HN 0.433 nan 8.290 nan 0.000 0.533 105 F N 0.482 120.403 119.950 -0.048 0.000 2.492 105 F HA 0.718 5.261 4.527 0.025 0.000 0.327 105 F C 0.730 176.482 175.800 -0.080 0.000 1.079 105 F CA -0.922 57.087 58.000 0.014 0.000 0.967 105 F CB 1.394 40.411 39.000 0.029 0.000 1.169 105 F HN 0.050 nan 8.300 nan 0.000 0.472 106 H N 0.129 119.263 119.070 0.108 0.000 2.472 106 H HA 0.608 5.180 4.556 0.027 0.000 0.335 106 H C 0.171 175.518 175.328 0.032 0.000 1.136 106 H CA -0.710 55.332 56.048 -0.010 0.000 1.264 106 H CB 1.384 31.087 29.762 -0.098 0.000 1.486 106 H HN 0.728 nan 8.280 nan 0.000 0.517 107 G N 1.249 110.101 108.800 0.088 0.000 2.609 107 G HA2 0.399 4.375 3.960 0.026 0.000 0.308 107 G HA3 0.399 4.375 3.960 0.026 0.000 0.308 107 G C -1.343 173.597 174.900 0.066 0.000 1.369 107 G CA -0.474 44.673 45.100 0.079 0.000 0.958 107 G HN 0.586 nan 8.290 nan 0.000 0.499 108 D N 0.454 120.916 120.400 0.104 0.000 2.696 108 D HA 0.685 5.341 4.640 0.026 0.000 0.251 108 D C -0.637 175.751 176.300 0.147 0.000 1.188 108 D CA -0.218 53.866 54.000 0.140 0.000 0.876 108 D CB 2.235 43.177 40.800 0.237 0.000 1.334 108 D HN 0.370 nan 8.370 nan 0.000 0.540 109 T N 1.031 115.668 114.554 0.139 0.000 2.885 109 T HA 0.650 5.016 4.350 0.026 0.000 0.322 109 T C -1.737 173.014 174.700 0.085 0.000 1.387 109 T CA -0.427 61.747 62.100 0.123 0.000 1.041 109 T CB 0.909 69.873 68.868 0.161 0.000 1.287 109 T HN 0.425 nan 8.240 nan 0.000 0.491 110 S N 2.535 118.248 115.700 0.022 0.000 2.556 110 S HA 0.886 5.372 4.470 0.026 0.000 0.271 110 S C -1.406 173.102 174.600 -0.153 0.000 1.135 110 S CA -0.806 57.375 58.200 -0.031 0.000 0.858 110 S CB 2.013 65.196 63.200 -0.029 0.000 1.114 110 S HN 1.130 nan 8.310 nan 0.000 0.468 111 K N 0.762 121.004 120.400 -0.263 0.000 2.533 111 K HA 0.640 4.976 4.320 0.026 0.000 0.272 111 K C -1.204 174.942 176.600 -0.757 0.000 0.985 111 K CA -1.120 54.808 56.287 -0.598 0.000 0.876 111 K CB 1.317 33.587 32.500 -0.384 0.000 1.452 111 K HN 0.497 nan 8.250 nan 0.000 0.439 112 M N 1.701 120.663 119.600 -1.063 0.000 2.318 112 M HA 0.425 4.921 4.480 0.026 0.000 0.347 112 M C -1.099 174.823 176.300 -0.629 0.000 1.175 112 M CA -0.353 54.563 55.300 -0.640 0.000 1.075 112 M CB 0.199 32.495 32.600 -0.506 0.000 1.614 112 M HN 0.578 nan 8.290 nan 0.000 0.456 113 F N 2.369 122.261 119.950 -0.097 0.000 2.507 113 F HA 0.578 5.122 4.527 0.028 0.000 0.325 113 F C 0.097 175.881 175.800 -0.027 0.000 1.116 113 F CA -0.616 57.363 58.000 -0.036 0.000 0.930 113 F CB 1.298 40.285 39.000 -0.023 0.000 1.146 113 F HN 0.366 nan 8.300 nan 0.000 0.447 114 I N 3.764 124.422 120.570 0.146 0.000 2.359 114 I HA 0.360 4.546 4.170 0.026 0.000 0.294 114 I C -0.649 175.526 176.117 0.097 0.000 0.987 114 I CA -1.030 60.325 61.300 0.092 0.000 1.225 114 I CB 1.494 39.527 38.000 0.054 0.000 1.366 114 I HN 0.198 nan 8.210 nan 0.000 0.466 115 V N 6.160 126.115 119.914 0.067 0.000 2.432 115 V HA 0.517 4.653 4.120 0.026 0.000 0.275 115 V C 1.027 177.141 176.094 0.033 0.000 1.043 115 V CA 0.250 62.579 62.300 0.047 0.000 0.925 115 V CB 0.279 32.120 31.823 0.030 0.000 0.985 115 V HN 1.141 nan 8.190 nan 0.000 0.466 116 G N 4.744 113.561 108.800 0.029 0.000 2.622 116 G HA2 -0.322 3.654 3.960 0.026 0.000 0.307 116 G HA3 -0.322 3.654 3.960 0.026 0.000 0.307 116 G C 0.316 175.230 174.900 0.023 0.000 1.226 116 G CA 0.481 45.594 45.100 0.021 0.000 0.997 116 G HN 0.792 nan 8.290 nan 0.000 0.551 117 K N 2.605 123.016 120.400 0.018 0.000 2.363 117 K HA 0.355 4.691 4.320 0.026 0.000 0.289 117 K C -2.055 174.556 176.600 0.019 0.000 1.063 117 K CA -1.178 55.119 56.287 0.017 0.000 0.967 117 K CB 0.537 33.045 32.500 0.013 0.000 0.987 117 K HN 0.162 nan 8.250 nan 0.000 0.473 118 P HA 0.007 nan 4.420 nan 0.000 0.272 118 P C -0.499 176.811 177.300 0.017 0.000 1.223 118 P CA -0.305 62.808 63.100 0.022 0.000 0.784 118 P CB 0.775 32.489 31.700 0.025 0.000 0.923 119 T N -1.053 113.511 114.554 0.016 0.000 2.943 119 T HA 0.303 4.669 4.350 0.026 0.000 0.284 119 T C 1.396 176.107 174.700 0.019 0.000 1.015 119 T CA -0.714 61.395 62.100 0.015 0.000 1.042 119 T CB 0.346 69.221 68.868 0.011 0.000 1.055 119 T HN 0.039 nan 8.240 nan 0.000 0.500 120 I N 1.014 121.597 120.570 0.022 0.000 2.208 120 I HA -0.127 4.059 4.170 0.026 0.000 0.245 120 I C 2.532 178.673 176.117 0.040 0.000 1.097 120 I CA 1.397 62.715 61.300 0.029 0.000 1.363 120 I CB -1.314 36.702 38.000 0.027 0.000 1.051 120 I HN 0.691 nan 8.210 nan 0.000 0.413 121 M N 0.631 120.254 119.600 0.039 0.000 2.117 121 M HA -0.136 4.360 4.480 0.026 0.000 0.262 121 M C 2.312 178.626 176.300 0.023 0.000 1.065 121 M CA 1.813 57.144 55.300 0.051 0.000 1.114 121 M CB -1.438 31.184 32.600 0.036 0.000 1.361 121 M HN 0.306 nan 8.290 nan 0.000 0.408 122 G N -0.488 108.315 108.800 0.005 0.000 2.421 122 G HA2 -0.267 3.709 3.960 0.026 0.000 0.216 122 G HA3 -0.267 3.709 3.960 0.026 0.000 0.216 122 G C 1.401 176.306 174.900 0.009 0.000 1.171 122 G CA 1.126 46.221 45.100 -0.009 0.000 0.775 122 G HN 0.599 nan 8.290 nan 0.000 0.543 123 E N 0.130 120.345 120.200 0.026 0.000 2.051 123 E HA -0.177 4.189 4.350 0.026 0.000 0.192 123 E C 2.478 179.109 176.600 0.052 0.000 0.991 123 E CA 1.062 57.483 56.400 0.036 0.000 0.799 123 E CB -0.162 29.559 29.700 0.034 0.000 0.748 123 E HN 0.441 nan 8.360 nan 0.000 0.449 124 R N 0.137 120.681 120.500 0.074 0.000 2.066 124 R HA -0.149 4.207 4.340 0.026 0.000 0.232 124 R C 2.584 178.986 176.300 0.169 0.000 1.131 124 R CA 1.307 57.484 56.100 0.129 0.000 0.955 124 R CB -0.339 30.068 30.300 0.178 0.000 0.851 124 R HN 0.282 nan 8.270 nan 0.000 0.432 125 L N 0.604 121.868 121.223 0.069 0.000 2.046 125 L HA -0.172 4.184 4.340 0.026 0.000 0.208 125 L C 2.092 178.947 176.870 -0.025 0.000 1.077 125 L CA 1.694 56.456 54.840 -0.130 0.000 0.747 125 L CB -0.627 41.218 42.059 -0.355 0.000 0.896 125 L HN 0.304 nan 8.230 nan 0.000 0.432 126 C N -0.404 118.910 119.300 0.023 0.000 2.429 126 C HA -0.138 4.338 4.460 0.026 0.000 0.277 126 C C 2.918 177.976 174.990 0.113 0.000 1.262 126 C CA 1.152 60.242 59.018 0.120 0.000 1.733 126 C CB -1.058 26.744 27.740 0.103 0.000 2.010 126 C HN 0.611 nan 8.230 nan 0.000 0.483 127 R N 0.773 121.305 120.500 0.054 0.000 2.066 127 R HA -0.083 4.273 4.340 0.026 0.000 0.232 127 R C 2.009 178.319 176.300 0.016 0.000 1.131 127 R CA 1.580 57.678 56.100 -0.005 0.000 0.955 127 R CB -0.214 30.101 30.300 0.026 0.000 0.851 127 R HN 0.339 nan 8.270 nan 0.000 0.432 128 I N 0.965 121.613 120.570 0.131 0.000 2.315 128 I HA -0.189 3.997 4.170 0.026 0.000 0.248 128 I C 2.026 178.278 176.117 0.224 0.000 1.117 128 I CA 1.447 62.886 61.300 0.233 0.000 1.404 128 I CB -1.336 36.850 38.000 0.310 0.000 1.071 128 I HN 0.257 nan 8.210 nan 0.000 0.419 129 T N 0.315 114.942 114.554 0.123 0.000 2.746 129 T HA -0.244 4.122 4.350 0.026 0.000 0.267 129 T C 1.876 176.541 174.700 -0.059 0.000 1.039 129 T CA 1.446 63.603 62.100 0.096 0.000 1.142 129 T CB -0.223 68.730 68.868 0.141 0.000 0.866 129 T HN 0.380 nan 8.240 nan 0.000 0.444 130 Q N 0.697 120.281 119.800 -0.361 0.000 2.084 130 Q HA -0.149 4.207 4.340 0.026 0.000 0.202 130 Q C 2.124 177.720 176.000 -0.672 0.000 0.978 130 Q CA 1.399 56.654 55.803 -0.913 0.000 0.844 130 Q CB -0.045 27.846 28.738 -1.411 0.000 0.898 130 Q HN 0.599 nan 8.270 nan 0.000 0.426 131 E N -0.088 119.901 120.200 -0.353 0.000 2.204 131 E HA -0.158 4.208 4.350 0.026 0.000 0.195 131 E C 2.085 178.535 176.600 -0.249 0.000 0.990 131 E CA 1.188 57.449 56.400 -0.231 0.000 0.821 131 E CB 0.028 29.734 29.700 0.011 0.000 0.750 131 E HN 0.428 nan 8.360 nan 0.000 0.477 132 S N 0.981 116.652 115.700 -0.049 0.000 2.387 132 S HA -0.134 4.352 4.470 0.026 0.000 0.226 132 S C 2.084 176.671 174.600 -0.023 0.000 1.026 132 S CA 0.588 58.776 58.200 -0.020 0.000 0.972 132 S CB -0.254 63.094 63.200 0.248 0.000 0.814 132 S HN 0.203 nan 8.310 nan 0.000 0.477 133 L N 0.720 121.928 121.223 -0.025 0.000 2.012 133 L HA -0.021 4.335 4.340 0.026 0.000 0.210 133 L C 2.308 179.284 176.870 0.177 0.000 1.073 133 L CA 1.874 56.749 54.840 0.058 0.000 0.748 133 L CB -1.242 40.828 42.059 0.019 0.000 0.891 133 L HN 0.255 nan 8.230 nan 0.000 0.431 134 Y N 0.120 120.376 120.300 -0.073 0.000 2.181 134 Y HA -0.179 4.384 4.550 0.022 0.000 0.288 134 Y C 2.473 178.324 175.900 -0.083 0.000 1.146 134 Y CA 1.395 59.456 58.100 -0.066 0.000 1.164 134 Y CB -1.331 37.071 38.460 -0.098 0.000 0.982 134 Y HN 0.424 nan 8.280 nan 0.000 0.515 135 L N -0.356 120.869 121.223 0.002 0.000 2.083 135 L HA -0.023 4.333 4.340 0.026 0.000 0.209 135 L C 2.242 179.114 176.870 0.004 0.000 1.083 135 L CA 2.124 56.921 54.840 -0.072 0.000 0.752 135 L CB -1.309 40.602 42.059 -0.246 0.000 0.899 135 L HN -0.020 nan 8.230 nan 0.000 0.433 136 A N 0.340 123.187 122.820 0.045 0.000 1.872 136 A HA -0.011 4.325 4.320 0.026 0.000 0.214 136 A C 2.295 179.939 177.584 0.100 0.000 1.187 136 A CA 1.742 53.832 52.037 0.089 0.000 0.614 136 A CB -0.969 18.113 19.000 0.137 0.000 0.826 136 A HN 0.510 nan 8.150 nan 0.000 0.442 137 L N -0.823 120.463 121.223 0.105 0.000 2.043 137 L HA -0.223 4.133 4.340 0.026 0.000 0.212 137 L C 2.696 179.603 176.870 0.061 0.000 1.075 137 L CA 1.535 56.420 54.840 0.075 0.000 0.752 137 L CB -0.467 41.627 42.059 0.058 0.000 0.891 137 L HN 0.357 nan 8.230 nan 0.000 0.432 138 R N -0.585 119.948 120.500 0.055 0.000 2.285 138 R HA -0.053 4.303 4.340 0.026 0.000 0.213 138 R C 1.945 178.344 176.300 0.165 0.000 1.068 138 R CA 0.826 56.978 56.100 0.087 0.000 1.004 138 R CB -0.095 30.225 30.300 0.034 0.000 0.873 138 R HN 0.452 nan 8.270 nan 0.000 0.467 139 M N -0.210 119.442 119.600 0.087 0.000 2.492 139 M HA 0.067 4.563 4.480 0.026 0.000 0.255 139 M C 0.244 176.508 176.300 -0.060 0.000 1.139 139 M CA 0.191 55.503 55.300 0.020 0.000 1.096 139 M CB 0.805 33.420 32.600 0.025 0.000 1.360 139 M HN -0.207 nan 8.290 nan 0.000 0.480 140 V N 4.012 123.934 119.914 0.013 0.000 2.529 140 V HA 0.078 4.213 4.120 0.026 0.000 0.292 140 V C 0.123 176.171 176.094 -0.077 0.000 1.028 140 V CA 0.408 62.721 62.300 0.022 0.000 1.074 140 V CB -0.362 31.510 31.823 0.081 0.000 0.958 140 V HN 0.402 nan 8.190 nan 0.000 0.481 141 K N 4.712 125.062 120.400 -0.083 0.000 2.658 141 K HA 0.553 4.889 4.320 0.026 0.000 0.293 141 K C -3.408 173.168 176.600 -0.040 0.000 1.026 141 K CA -1.956 54.272 56.287 -0.099 0.000 0.871 141 K CB 1.644 33.983 32.500 -0.268 0.000 1.524 141 K HN 0.214 nan 8.250 nan 0.000 0.400 142 P HA 0.091 nan 4.420 nan 0.000 0.269 142 P C 0.580 177.869 177.300 -0.018 0.000 1.209 142 P CA 1.486 64.584 63.100 -0.003 0.000 0.776 142 P CB 0.727 32.429 31.700 0.003 0.000 0.876 143 G N 2.103 110.896 108.800 -0.010 0.000 2.299 143 G HA2 -0.271 3.704 3.960 0.026 0.000 0.237 143 G HA3 -0.271 3.704 3.960 0.026 0.000 0.237 143 G C 0.274 175.160 174.900 -0.023 0.000 1.027 143 G CA -0.139 44.951 45.100 -0.016 0.000 0.619 143 G HN 0.597 nan 8.290 nan 0.000 0.513 144 I N 1.576 122.128 120.570 -0.030 0.000 2.779 144 I HA 0.291 4.477 4.170 0.026 0.000 0.285 144 I C 0.268 176.366 176.117 -0.030 0.000 1.134 144 I CA -0.661 60.620 61.300 -0.033 0.000 1.398 144 I CB 0.610 38.585 38.000 -0.042 0.000 1.404 144 I HN 0.247 nan 8.210 nan 0.000 0.587 145 N N 5.809 124.488 118.700 -0.035 0.000 2.479 145 N HA 0.180 4.936 4.740 0.026 0.000 0.285 145 N C 0.799 176.273 175.510 -0.061 0.000 1.075 145 N CA -0.300 52.720 53.050 -0.049 0.000 0.967 145 N CB 1.625 40.086 38.487 -0.044 0.000 1.137 145 N HN 0.652 nan 8.380 nan 0.000 0.472 146 L N 2.708 123.873 121.223 -0.097 0.000 2.129 146 L HA -0.182 4.174 4.340 0.026 0.000 0.212 146 L C 2.525 179.331 176.870 -0.106 0.000 1.087 146 L CA 1.123 55.886 54.840 -0.127 0.000 0.757 146 L CB -0.243 41.688 42.059 -0.214 0.000 0.896 146 L HN 0.622 nan 8.230 nan 0.000 0.434 147 R N 0.639 121.081 120.500 -0.097 0.000 2.117 147 R HA -0.223 4.133 4.340 0.026 0.000 0.243 147 R C 2.067 178.335 176.300 -0.052 0.000 1.143 147 R CA 1.898 57.946 56.100 -0.087 0.000 0.968 147 R CB -0.095 30.163 30.300 -0.070 0.000 0.863 147 R HN 0.475 nan 8.270 nan 0.000 0.444 148 E N 0.099 120.278 120.200 -0.035 0.000 2.110 148 E HA -0.193 4.173 4.350 0.026 0.000 0.193 148 E C 2.062 178.664 176.600 0.004 0.000 0.988 148 E CA 1.484 57.877 56.400 -0.011 0.000 0.804 148 E CB -0.130 29.564 29.700 -0.010 0.000 0.745 148 E HN 0.454 nan 8.360 nan 0.000 0.458 149 I N 1.049 121.618 120.570 -0.002 0.000 2.202 149 I HA -0.149 4.037 4.170 0.026 0.000 0.242 149 I C 2.621 178.765 176.117 0.044 0.000 1.091 149 I CA 1.159 62.476 61.300 0.029 0.000 1.368 149 I CB -0.650 37.374 38.000 0.040 0.000 1.058 149 I HN 0.160 nan 8.210 nan 0.000 0.410 150 G N 0.676 109.476 108.800 0.000 0.000 2.422 150 G HA2 -0.242 3.734 3.960 0.026 0.000 0.218 150 G HA3 -0.242 3.734 3.960 0.026 0.000 0.218 150 G C 1.876 176.815 174.900 0.064 0.000 1.146 150 G CA 0.864 45.970 45.100 0.011 0.000 0.769 150 G HN 0.486 nan 8.290 nan 0.000 0.547 151 A N 1.166 124.008 122.820 0.037 0.000 1.902 151 A HA 0.238 4.574 4.320 0.026 0.000 0.217 151 A C 2.806 180.447 177.584 0.094 0.000 1.181 151 A CA 2.318 54.395 52.037 0.067 0.000 0.623 151 A CB -0.755 18.269 19.000 0.041 0.000 0.818 151 A HN 0.794 nan 8.150 nan 0.000 0.443 152 A N -0.170 122.700 122.820 0.084 0.000 1.930 152 A HA -0.014 4.322 4.320 0.026 0.000 0.217 152 A C 2.095 179.764 177.584 0.143 0.000 1.175 152 A CA 1.338 53.433 52.037 0.097 0.000 0.627 152 A CB -0.572 18.467 19.000 0.064 0.000 0.815 152 A HN 0.504 nan 8.150 nan 0.000 0.443 153 I N -0.623 120.038 120.570 0.152 0.000 2.127 153 I HA -0.341 3.845 4.170 0.026 0.000 0.241 153 I C 2.829 179.093 176.117 0.245 0.000 1.075 153 I CA 2.008 63.430 61.300 0.204 0.000 1.334 153 I CB -0.461 37.669 38.000 0.217 0.000 1.040 153 I HN 0.525 nan 8.210 nan 0.000 0.405 154 Q N 1.490 121.419 119.800 0.215 0.000 2.061 154 Q HA -0.290 4.066 4.340 0.026 0.000 0.204 154 Q C 2.299 178.393 176.000 0.157 0.000 0.984 154 Q CA 1.949 57.868 55.803 0.193 0.000 0.846 154 Q CB -0.075 28.784 28.738 0.201 0.000 0.902 154 Q HN 0.343 nan 8.270 nan 0.000 0.421 155 K N -0.434 120.057 120.400 0.152 0.000 2.032 155 K HA -0.214 4.122 4.320 0.026 0.000 0.209 155 K C 1.962 178.647 176.600 0.143 0.000 1.048 155 K CA 1.612 57.974 56.287 0.124 0.000 0.927 155 K CB -0.375 32.196 32.500 0.117 0.000 0.712 155 K HN 0.256 nan 8.250 nan 0.000 0.441 156 F N 1.196 121.174 119.950 0.045 0.000 2.075 156 F HA -0.186 4.349 4.527 0.014 0.000 0.297 156 F C 1.868 177.689 175.800 0.034 0.000 1.113 156 F CA 1.307 59.328 58.000 0.035 0.000 1.218 156 F CB -0.470 38.557 39.000 0.044 0.000 0.984 156 F HN -0.191 nan 8.300 nan 0.000 0.472 157 V N 0.696 120.652 119.914 0.069 0.000 2.343 157 V HA -0.287 3.849 4.120 0.026 0.000 0.247 157 V C 2.313 178.359 176.094 -0.080 0.000 1.051 157 V CA 2.348 64.634 62.300 -0.024 0.000 1.036 157 V CB -0.706 31.211 31.823 0.157 0.000 0.654 157 V HN 0.371 nan 8.190 nan 0.000 0.451 158 E N 0.239 120.426 120.200 -0.022 0.000 2.072 158 E HA -0.168 4.198 4.350 0.026 0.000 0.191 158 E C 2.299 178.833 176.600 -0.111 0.000 0.985 158 E CA 1.222 57.600 56.400 -0.036 0.000 0.801 158 E CB -0.333 29.371 29.700 0.008 0.000 0.750 158 E HN 0.585 nan 8.360 nan 0.000 0.452 159 A N 1.440 124.183 122.820 -0.130 0.000 2.070 159 A HA -0.166 4.170 4.320 0.026 0.000 0.220 159 A C 1.624 179.048 177.584 -0.266 0.000 1.159 159 A CA 1.111 53.053 52.037 -0.158 0.000 0.656 159 A CB -0.106 18.825 19.000 -0.115 0.000 0.800 159 A HN 0.061 nan 8.150 nan 0.000 0.453 160 E N -1.213 118.746 120.200 -0.401 0.000 2.444 160 E HA 0.247 4.613 4.350 0.026 0.000 0.191 160 E C 1.075 177.264 176.600 -0.686 0.000 1.041 160 E CA 0.542 56.615 56.400 -0.544 0.000 0.883 160 E CB -0.137 29.151 29.700 -0.687 0.000 1.024 160 E HN 0.751 nan 8.360 nan 0.000 0.470 161 G N 0.868 109.405 108.800 -0.438 0.000 2.157 161 G HA2 -0.259 3.717 3.960 0.026 0.000 0.248 161 G HA3 -0.259 3.717 3.960 0.026 0.000 0.248 161 G C 0.021 174.788 174.900 -0.221 0.000 0.979 161 G CA 0.026 44.900 45.100 -0.376 0.000 0.650 161 G HN 0.159 nan 8.290 nan 0.000 0.529 162 F N 0.852 120.754 119.950 -0.079 0.000 2.671 162 F HA 0.882 5.423 4.527 0.023 0.000 0.373 162 F C 0.778 176.552 175.800 -0.044 0.000 1.122 162 F CA -1.381 56.584 58.000 -0.059 0.000 1.082 162 F CB 1.509 40.471 39.000 -0.063 0.000 1.399 162 F HN 0.438 nan 8.300 nan 0.000 0.509 163 S N -0.539 115.275 115.700 0.190 0.000 2.599 163 S HA 0.832 5.318 4.470 0.026 0.000 0.287 163 S C -1.635 172.999 174.600 0.057 0.000 1.105 163 S CA -0.734 57.516 58.200 0.083 0.000 0.899 163 S CB 1.646 64.870 63.200 0.040 0.000 1.100 163 S HN 0.325 nan 8.310 nan 0.000 0.482 164 V N 2.243 122.182 119.914 0.041 0.000 2.370 164 V HA 0.385 4.521 4.120 0.026 0.000 0.283 164 V C -0.107 175.991 176.094 0.006 0.000 1.023 164 V CA -0.792 61.541 62.300 0.055 0.000 0.857 164 V CB 1.512 33.409 31.823 0.124 0.000 0.985 164 V HN 0.835 nan 8.190 nan 0.000 0.443 165 V N 7.216 127.150 119.914 0.032 0.000 2.529 165 V HA 0.116 4.252 4.120 0.026 0.000 0.292 165 V C 1.496 177.623 176.094 0.055 0.000 1.028 165 V CA 0.040 62.359 62.300 0.032 0.000 1.074 165 V CB 0.724 32.579 31.823 0.054 0.000 0.958 165 V HN 0.806 nan 8.190 nan 0.000 0.481 166 R N 3.345 123.804 120.500 -0.068 0.000 2.112 166 R HA 0.019 4.375 4.340 0.026 0.000 0.216 166 R C 1.665 178.005 176.300 0.065 0.000 1.080 166 R CA 0.662 56.654 56.100 -0.179 0.000 0.996 166 R CB -0.003 30.057 30.300 -0.399 0.000 0.902 166 R HN 0.709 nan 8.270 nan 0.000 0.449 167 E N -0.681 119.533 120.200 0.024 0.000 2.482 167 E HA 0.009 4.375 4.350 0.026 0.000 0.196 167 E C -0.452 175.939 176.600 -0.348 0.000 1.047 167 E CA 0.540 56.863 56.400 -0.129 0.000 0.869 167 E CB 0.068 29.663 29.700 -0.175 0.000 0.836 167 E HN 0.208 nan 8.360 nan 0.000 0.520 168 Y N -0.967 119.361 120.300 0.047 0.000 2.446 168 Y HA 0.448 5.013 4.550 0.025 0.000 0.345 168 Y C -0.090 175.899 175.900 0.149 0.000 0.984 168 Y CA -1.241 56.887 58.100 0.046 0.000 1.058 168 Y CB 1.427 39.865 38.460 -0.036 0.000 1.220 168 Y HN -0.076 nan 8.280 nan 0.000 0.455 169 C N -0.451 119.002 119.300 0.255 0.000 3.318 169 C HA 0.915 5.391 4.460 0.026 0.000 0.329 169 C C 0.766 175.915 174.990 0.266 0.000 1.449 169 C CA -1.226 57.875 59.018 0.139 0.000 1.397 169 C CB 1.029 28.722 27.740 -0.079 0.000 1.810 169 C HN 1.060 nan 8.230 nan 0.000 0.449 170 G N -0.389 108.468 108.800 0.095 0.000 2.653 170 G HA2 0.585 4.561 3.960 0.026 0.000 0.265 170 G HA3 0.585 4.561 3.960 0.026 0.000 0.265 170 G C -0.856 174.167 174.900 0.205 0.000 1.237 170 G CA 0.047 45.265 45.100 0.197 0.000 0.946 170 G HN 1.242 nan 8.290 nan 0.000 0.522 171 H N -3.532 115.644 119.070 0.177 0.000 3.064 171 H HA 0.583 5.155 4.556 0.027 0.000 0.352 171 H C 0.208 175.657 175.328 0.202 0.000 1.260 171 H CA -0.656 55.482 56.048 0.150 0.000 1.160 171 H CB 0.540 30.414 29.762 0.188 0.000 1.879 171 H HN 0.817 nan 8.280 nan 0.000 0.544 172 G N 0.566 109.516 108.800 0.250 0.000 2.664 172 G HA2 0.393 4.369 3.960 0.026 0.000 0.242 172 G HA3 0.393 4.369 3.960 0.026 0.000 0.242 172 G C -0.598 174.482 174.900 0.300 0.000 1.225 172 G CA -0.009 45.241 45.100 0.250 0.000 0.849 172 G HN 0.907 nan 8.290 nan 0.000 0.581 173 I N -0.104 120.603 120.570 0.228 0.000 2.828 173 I HA 0.623 4.809 4.170 0.026 0.000 0.295 173 I C 0.306 176.533 176.117 0.183 0.000 1.459 173 I CA 0.162 61.581 61.300 0.199 0.000 1.015 173 I CB 1.730 39.849 38.000 0.199 0.000 1.345 173 I HN 0.975 nan 8.210 nan 0.000 0.449 174 G N 3.855 112.757 108.800 0.170 0.000 3.019 174 G HA2 0.033 4.009 3.960 0.026 0.000 0.125 174 G HA3 0.033 4.009 3.960 0.026 0.000 0.125 174 G C -0.091 174.905 174.900 0.159 0.000 1.193 174 G CA -0.004 45.265 45.100 0.281 0.000 1.432 174 G HN 0.495 nan 8.290 nan 0.000 0.687 175 Q N 0.287 120.027 119.800 -0.100 0.000 2.435 175 Q HA 0.233 4.589 4.340 0.026 0.000 0.207 175 Q C 1.118 177.140 176.000 0.037 0.000 0.956 175 Q CA 0.666 56.316 55.803 -0.255 0.000 0.917 175 Q CB 0.284 28.783 28.738 -0.398 0.000 0.997 175 Q HN 0.451 nan 8.270 nan 0.000 0.497 176 G N -1.052 107.735 108.800 -0.023 0.000 2.400 176 G HA2 0.219 4.195 3.960 0.026 0.000 0.333 176 G HA3 0.219 4.195 3.960 0.026 0.000 0.333 176 G C -0.426 174.241 174.900 -0.389 0.000 1.143 176 G CA -0.558 44.491 45.100 -0.085 0.000 0.914 176 G HN 0.035 nan 8.290 nan 0.000 0.480 177 F N 1.006 120.532 119.950 -0.707 0.000 2.084 177 F HA 0.087 4.629 4.527 0.026 0.000 0.296 177 F C 0.857 176.336 175.800 -0.535 0.000 1.111 177 F CA 0.764 58.277 58.000 -0.812 0.000 1.224 177 F CB -0.278 38.317 39.000 -0.674 0.000 0.991 177 F HN 0.431 nan 8.300 nan 0.000 0.471 178 H N 0.235 119.331 119.070 0.043 0.000 2.736 178 H HA 0.390 4.962 4.556 0.025 0.000 0.271 178 H C -0.550 174.821 175.328 0.071 0.000 1.184 178 H CA -0.563 55.433 56.048 -0.086 0.000 1.378 178 H CB 0.448 30.030 29.762 -0.300 0.000 1.428 178 H HN 0.164 nan 8.280 nan 0.000 0.500 179 E N 1.410 121.743 120.200 0.221 0.000 2.243 179 E HA 0.260 4.626 4.350 0.026 0.000 0.260 179 E C -0.261 176.433 176.600 0.156 0.000 0.985 179 E CA -0.988 55.511 56.400 0.165 0.000 0.858 179 E CB 1.682 31.470 29.700 0.146 0.000 1.210 179 E HN 0.500 nan 8.360 nan 0.000 0.411 180 E N 1.830 122.092 120.200 0.103 0.000 2.392 180 E HA 0.113 4.478 4.350 0.026 0.000 0.259 180 E C -2.104 174.535 176.600 0.065 0.000 1.108 180 E CA -1.263 55.177 56.400 0.067 0.000 0.916 180 E CB 0.461 30.183 29.700 0.037 0.000 0.989 180 E HN 0.213 nan 8.360 nan 0.000 0.432 181 P HA 0.070 nan 4.420 nan 0.000 0.283 181 P C -1.034 176.251 177.300 -0.026 0.000 1.278 181 P CA -0.606 62.471 63.100 -0.038 0.000 0.834 181 P CB 0.694 32.318 31.700 -0.126 0.000 1.150 182 Q N -0.180 119.596 119.800 -0.040 0.000 2.311 182 Q HA 0.228 4.584 4.340 0.026 0.000 0.272 182 Q C -0.516 175.396 176.000 -0.147 0.000 1.012 182 Q CA 0.060 55.832 55.803 -0.053 0.000 0.891 182 Q CB 0.534 29.235 28.738 -0.063 0.000 1.201 182 Q HN 0.196 nan 8.270 nan 0.000 0.391 183 V N 5.546 125.365 119.914 -0.158 0.000 2.266 183 V HA 0.234 4.370 4.120 0.026 0.000 0.271 183 V C 0.048 175.890 176.094 -0.420 0.000 1.032 183 V CA -0.384 61.756 62.300 -0.267 0.000 0.806 183 V CB 0.467 32.166 31.823 -0.207 0.000 1.052 183 V HN 0.652 nan 8.190 nan 0.000 0.449 184 L N 3.459 124.446 121.223 -0.394 0.000 2.439 184 L HA 0.340 4.696 4.340 0.026 0.000 0.269 184 L C 0.814 177.416 176.870 -0.447 0.000 1.179 184 L CA -0.165 54.388 54.840 -0.477 0.000 0.828 184 L CB 0.583 42.262 42.059 -0.634 0.000 1.106 184 L HN 0.690 nan 8.230 nan 0.000 0.467 185 H N 1.571 120.664 119.070 0.037 0.000 2.507 185 H HA 0.195 4.764 4.556 0.021 0.000 0.294 185 H C -1.096 174.370 175.328 0.230 0.000 1.064 185 H CA -0.250 55.881 56.048 0.137 0.000 1.138 185 H CB -0.068 29.808 29.762 0.190 0.000 1.515 185 H HN 0.471 nan 8.280 nan 0.000 0.547 186 Y N -3.359 116.999 120.300 0.098 0.000 2.670 186 Y HA 0.349 4.914 4.550 0.024 0.000 0.334 186 Y C -1.240 174.682 175.900 0.037 0.000 1.185 186 Y CA -2.119 56.026 58.100 0.076 0.000 1.053 186 Y CB 0.709 39.212 38.460 0.071 0.000 1.298 186 Y HN -0.172 nan 8.280 nan 0.000 0.459 187 D N 1.247 121.738 120.400 0.153 0.000 2.371 187 D HA 0.392 5.048 4.640 0.026 0.000 0.256 187 D C -0.816 175.506 176.300 0.037 0.000 1.193 187 D CA 0.777 54.803 54.000 0.044 0.000 0.881 187 D CB 0.834 41.683 40.800 0.082 0.000 1.143 187 D HN 0.756 nan 8.370 nan 0.000 0.473 188 S N 2.757 118.400 115.700 -0.094 0.000 2.547 188 S HA 0.337 4.823 4.470 0.026 0.000 0.281 188 S C 0.722 175.297 174.600 -0.042 0.000 1.118 188 S CA -0.798 57.374 58.200 -0.046 0.000 0.947 188 S CB 1.080 64.204 63.200 -0.127 0.000 1.053 188 S HN 0.522 nan 8.310 nan 0.000 0.482 189 R N 1.948 122.444 120.500 -0.008 0.000 2.237 189 R HA 0.005 4.360 4.340 0.026 0.000 0.219 189 R C 1.390 177.674 176.300 -0.026 0.000 1.080 189 R CA 1.168 57.260 56.100 -0.014 0.000 0.995 189 R CB -0.001 30.299 30.300 0.000 0.000 0.875 189 R HN 0.695 nan 8.270 nan 0.000 0.462 190 E N 0.026 120.206 120.200 -0.033 0.000 2.204 190 E HA -0.051 4.315 4.350 0.026 0.000 0.194 190 E C 0.011 176.573 176.600 -0.063 0.000 0.989 190 E CA 0.714 57.089 56.400 -0.041 0.000 0.824 190 E CB 0.178 29.856 29.700 -0.037 0.000 0.756 190 E HN 0.143 nan 8.360 nan 0.000 0.477 191 T N 1.753 116.255 114.554 -0.087 0.000 2.761 191 T HA 0.220 4.586 4.350 0.026 0.000 0.296 191 T C -0.156 174.495 174.700 -0.082 0.000 0.934 191 T CA -0.304 61.732 62.100 -0.106 0.000 1.091 191 T CB 0.492 69.270 68.868 -0.150 0.000 0.896 191 T HN 0.015 nan 8.240 nan 0.000 0.515 192 N N 3.009 121.663 118.700 -0.077 0.000 2.732 192 N HA 0.281 5.037 4.740 0.026 0.000 0.247 192 N C -1.821 173.649 175.510 -0.066 0.000 1.305 192 N CA -0.388 52.625 53.050 -0.062 0.000 0.762 192 N CB 0.783 39.243 38.487 -0.045 0.000 1.361 192 N HN 0.291 nan 8.380 nan 0.000 0.545 193 V N 2.560 122.425 119.914 -0.082 0.000 2.409 193 V HA 0.431 4.567 4.120 0.026 0.000 0.290 193 V C -0.120 175.929 176.094 -0.075 0.000 1.017 193 V CA -0.826 61.423 62.300 -0.086 0.000 0.841 193 V CB 1.668 33.415 31.823 -0.126 0.000 1.003 193 V HN 0.307 nan 8.190 nan 0.000 0.426 194 V N 6.360 126.244 119.914 -0.049 0.000 2.498 194 V HA 0.337 4.473 4.120 0.026 0.000 0.279 194 V C 0.325 176.405 176.094 -0.022 0.000 1.048 194 V CA -0.359 61.921 62.300 -0.033 0.000 0.967 194 V CB 1.347 33.157 31.823 -0.021 0.000 0.988 194 V HN 0.608 nan 8.190 nan 0.000 0.473 195 L N 5.688 126.906 121.223 -0.008 0.000 2.397 195 L HA 0.446 4.802 4.340 0.026 0.000 0.271 195 L C 0.141 177.032 176.870 0.036 0.000 1.148 195 L CA -0.235 54.624 54.840 0.032 0.000 0.825 195 L CB 0.616 42.719 42.059 0.074 0.000 1.117 195 L HN 0.653 nan 8.230 nan 0.000 0.456 196 K N 2.830 123.263 120.400 0.054 0.000 2.375 196 K HA 0.538 4.874 4.320 0.026 0.000 0.249 196 K C -2.651 173.981 176.600 0.053 0.000 0.942 196 K CA -2.056 54.257 56.287 0.043 0.000 0.806 196 K CB 1.389 33.911 32.500 0.036 0.000 1.227 196 K HN 0.206 nan 8.250 nan 0.000 0.430 197 P HA 0.006 nan 4.420 nan 0.000 0.269 197 P C 0.606 177.927 177.300 0.035 0.000 1.209 197 P CA 0.646 63.764 63.100 0.030 0.000 0.776 197 P CB 0.566 32.277 31.700 0.018 0.000 0.876 198 G N 1.045 109.863 108.800 0.030 0.000 2.199 198 G HA2 -0.272 3.704 3.960 0.026 0.000 0.254 198 G HA3 -0.272 3.704 3.960 0.026 0.000 0.254 198 G C 0.196 175.131 174.900 0.058 0.000 0.982 198 G CA -0.159 44.960 45.100 0.032 0.000 0.632 198 G HN 0.452 nan 8.290 nan 0.000 0.529 199 M N 1.808 121.461 119.600 0.088 0.000 2.248 199 M HA 0.454 4.950 4.480 0.026 0.000 0.337 199 M C 0.774 177.144 176.300 0.118 0.000 1.121 199 M CA 1.105 56.494 55.300 0.148 0.000 1.155 199 M CB 0.775 33.517 32.600 0.236 0.000 1.514 199 M HN 0.427 nan 8.290 nan 0.000 0.452 200 T N 0.822 115.465 114.554 0.148 0.000 2.881 200 T HA 0.821 5.187 4.350 0.026 0.000 0.290 200 T C -0.830 173.972 174.700 0.171 0.000 1.000 200 T CA -0.820 61.310 62.100 0.051 0.000 0.978 200 T CB 1.087 69.990 68.868 0.059 0.000 0.997 200 T HN 0.622 nan 8.240 nan 0.000 0.443 201 F N -1.303 118.656 119.950 0.014 0.000 2.773 201 F HA 0.800 5.342 4.527 0.025 0.000 0.314 201 F C -0.516 175.250 175.800 -0.057 0.000 1.160 201 F CA -1.163 56.821 58.000 -0.028 0.000 0.920 201 F CB 0.946 39.935 39.000 -0.018 0.000 1.323 201 F HN 0.746 nan 8.300 nan 0.000 0.457 202 T N -0.189 114.420 114.554 0.092 0.000 2.925 202 T HA 0.830 5.196 4.350 0.026 0.000 0.285 202 T C -0.774 174.067 174.700 0.236 0.000 1.021 202 T CA -0.654 61.458 62.100 0.019 0.000 1.042 202 T CB 1.560 70.299 68.868 -0.215 0.000 1.037 202 T HN 0.725 nan 8.240 nan 0.000 0.481 203 I N 2.197 122.911 120.570 0.239 0.000 2.466 203 I HA 0.415 4.601 4.170 0.026 0.000 0.289 203 I C -0.150 176.128 176.117 0.269 0.000 1.026 203 I CA -0.741 60.766 61.300 0.345 0.000 1.078 203 I CB 1.936 40.124 38.000 0.313 0.000 1.249 203 I HN 0.973 nan 8.210 nan 0.000 0.429 204 E N 5.953 126.357 120.200 0.340 0.000 3.711 204 E HA 0.284 4.649 4.350 0.026 0.000 0.267 204 E C -2.926 173.482 176.600 -0.320 0.000 1.198 204 E CA -1.537 54.904 56.400 0.069 0.000 1.150 204 E CB 0.740 30.550 29.700 0.183 0.000 1.297 204 E HN 0.199 nan 8.360 nan 0.000 0.399 205 P HA 0.026 nan 4.420 nan 0.000 0.268 205 P C -0.386 176.756 177.300 -0.264 0.000 1.204 205 P CA 0.197 62.837 63.100 -0.767 0.000 0.768 205 P CB 0.767 32.246 31.700 -0.369 0.000 0.842 206 M N 2.854 122.355 119.600 -0.166 0.000 2.101 206 M HA 0.331 4.827 4.480 0.026 0.000 0.340 206 M C -0.577 175.689 176.300 -0.056 0.000 1.057 206 M CA -0.670 54.575 55.300 -0.091 0.000 0.984 206 M CB 1.557 34.111 32.600 -0.077 0.000 1.560 206 M HN 0.030 nan 8.290 nan 0.000 0.435 207 V N 3.759 123.628 119.914 -0.075 0.000 2.487 207 V HA 0.449 4.585 4.120 0.026 0.000 0.298 207 V C -0.513 175.492 176.094 -0.149 0.000 1.028 207 V CA -1.010 61.248 62.300 -0.069 0.000 0.860 207 V CB 1.956 33.754 31.823 -0.042 0.000 0.991 207 V HN 0.740 nan 8.190 nan 0.000 0.427 208 N N 2.669 121.293 118.700 -0.126 0.000 2.430 208 N HA 0.530 5.286 4.740 0.026 0.000 0.292 208 N C 0.853 176.230 175.510 -0.221 0.000 1.051 208 N CA -0.135 52.822 53.050 -0.155 0.000 0.917 208 N CB 2.066 40.505 38.487 -0.079 0.000 1.164 208 N HN 0.732 nan 8.380 nan 0.000 0.484 209 A N 1.385 124.027 122.820 -0.296 0.000 2.014 209 A HA 0.140 4.475 4.320 0.026 0.000 0.218 209 A C 1.291 178.911 177.584 0.061 0.000 1.163 209 A CA 1.515 53.368 52.037 -0.306 0.000 0.652 209 A CB -0.519 18.322 19.000 -0.264 0.000 0.808 209 A HN 0.639 nan 8.150 nan 0.000 0.449 210 G N -0.470 108.333 108.800 0.005 0.000 3.182 210 G HA2 0.399 4.375 3.960 0.026 0.000 0.167 210 G HA3 0.399 4.375 3.960 0.026 0.000 0.167 210 G C -0.127 174.790 174.900 0.028 0.000 1.537 210 G CA -0.622 44.497 45.100 0.031 0.000 1.046 210 G HN 0.319 nan 8.290 nan 0.000 0.580 211 K N 0.811 121.215 120.400 0.007 0.000 2.144 211 K HA 0.155 4.491 4.320 0.026 0.000 0.270 211 K C 1.209 177.801 176.600 -0.014 0.000 1.005 211 K CA -0.408 55.879 56.287 -0.001 0.000 0.932 211 K CB 1.850 34.347 32.500 -0.006 0.000 1.021 211 K HN 0.587 nan 8.250 nan 0.000 0.462 212 K N 0.814 121.202 120.400 -0.019 0.000 2.362 212 K HA -0.073 4.263 4.320 0.026 0.000 0.200 212 K C -0.338 176.241 176.600 -0.035 0.000 1.046 212 K CA 1.031 57.299 56.287 -0.032 0.000 0.952 212 K CB 0.150 32.619 32.500 -0.052 0.000 0.753 212 K HN 0.418 nan 8.250 nan 0.000 0.466 213 E N 1.586 121.768 120.200 -0.030 0.000 2.383 213 E HA 0.219 4.585 4.350 0.026 0.000 0.264 213 E C -0.212 176.375 176.600 -0.022 0.000 1.050 213 E CA -0.113 56.271 56.400 -0.026 0.000 0.896 213 E CB 0.775 30.461 29.700 -0.022 0.000 0.982 213 E HN 0.434 nan 8.360 nan 0.000 0.424 214 I N -1.442 119.119 120.570 -0.014 0.000 2.730 214 I HA 0.601 4.787 4.170 0.026 0.000 0.298 214 I C -0.676 175.442 176.117 0.002 0.000 1.089 214 I CA -0.976 60.319 61.300 -0.009 0.000 1.041 214 I CB 2.195 40.200 38.000 0.009 0.000 1.235 214 I HN 0.150 nan 8.210 nan 0.000 0.423 215 R N 2.759 123.258 120.500 -0.002 0.000 2.534 215 R HA 0.611 4.967 4.340 0.026 0.000 0.301 215 R C -0.874 175.432 176.300 0.011 0.000 0.961 215 R CA -0.707 55.398 56.100 0.007 0.000 0.871 215 R CB 2.445 32.747 30.300 0.003 0.000 1.170 215 R HN 0.807 nan 8.270 nan 0.000 0.446 216 T N 3.760 118.332 114.554 0.030 0.000 2.904 216 T HA 0.258 4.624 4.350 0.026 0.000 0.290 216 T C 0.634 175.362 174.700 0.046 0.000 1.018 216 T CA -0.503 61.622 62.100 0.041 0.000 1.075 216 T CB 0.731 69.644 68.868 0.075 0.000 0.986 216 T HN 0.201 nan 8.240 nan 0.000 0.523 217 M N 1.604 121.240 119.600 0.060 0.000 2.114 217 M HA 0.274 4.770 4.480 0.026 0.000 0.293 217 M C 1.561 177.908 176.300 0.078 0.000 1.201 217 M CA -0.441 54.898 55.300 0.065 0.000 1.107 217 M CB 0.222 32.867 32.600 0.075 0.000 1.405 217 M HN 0.567 nan 8.290 nan 0.000 0.486 218 K N 1.012 121.450 120.400 0.064 0.000 2.211 218 K HA -0.177 4.159 4.320 0.026 0.000 0.204 218 K C 1.022 177.668 176.600 0.076 0.000 1.047 218 K CA 1.502 57.824 56.287 0.059 0.000 0.935 218 K CB -0.103 32.423 32.500 0.044 0.000 0.728 218 K HN 0.646 nan 8.250 nan 0.000 0.452 219 D N -0.864 119.596 120.400 0.100 0.000 2.371 219 D HA -0.035 4.620 4.640 0.026 0.000 0.234 219 D C 0.890 177.300 176.300 0.184 0.000 1.049 219 D CA 0.904 54.980 54.000 0.127 0.000 0.907 219 D CB -0.491 40.399 40.800 0.150 0.000 0.891 219 D HN 0.274 nan 8.370 nan 0.000 0.531 220 G N -0.282 108.622 108.800 0.174 0.000 2.203 220 G HA2 -0.312 3.664 3.960 0.026 0.000 0.263 220 G HA3 -0.312 3.664 3.960 0.026 0.000 0.263 220 G C 0.201 175.298 174.900 0.329 0.000 1.012 220 G CA 0.615 45.831 45.100 0.193 0.000 0.749 220 G HN 0.535 nan 8.290 nan 0.000 0.512 221 W N -0.981 120.373 121.300 0.090 0.000 5.384 221 W HA 0.118 4.796 4.660 0.029 0.000 0.169 221 W C 0.302 176.910 176.519 0.148 0.000 2.358 221 W CA 0.765 58.188 57.345 0.131 0.000 2.043 221 W CB -0.320 29.210 29.460 0.117 0.000 0.884 221 W HN 0.172 nan 8.180 nan 0.000 1.055 222 T N 3.429 118.083 114.554 0.168 0.000 2.849 222 T HA 0.188 4.554 4.350 0.026 0.000 0.289 222 T C -0.030 174.629 174.700 -0.067 0.000 1.010 222 T CA 0.504 62.608 62.100 0.006 0.000 1.161 222 T CB 0.981 69.923 68.868 0.122 0.000 0.989 222 T HN -0.057 nan 8.240 nan 0.000 0.523 223 V N 5.309 125.115 119.914 -0.181 0.000 2.459 223 V HA 0.470 4.606 4.120 0.026 0.000 0.295 223 V C 0.270 176.283 176.094 -0.135 0.000 1.029 223 V CA -0.779 61.417 62.300 -0.172 0.000 0.874 223 V CB 1.619 33.244 31.823 -0.329 0.000 0.985 223 V HN 0.747 nan 8.190 nan 0.000 0.438 224 K N 1.494 121.847 120.400 -0.079 0.000 2.350 224 K HA 0.611 4.947 4.320 0.026 0.000 0.241 224 K C -0.166 176.398 176.600 -0.059 0.000 0.994 224 K CA -0.777 55.470 56.287 -0.067 0.000 0.839 224 K CB 2.214 34.691 32.500 -0.038 0.000 1.244 224 K HN 0.787 nan 8.250 nan 0.000 0.443 225 T N -0.911 113.608 114.554 -0.058 0.000 2.814 225 T HA 0.107 4.473 4.350 0.026 0.000 0.297 225 T C 1.050 175.731 174.700 -0.032 0.000 0.956 225 T CA -0.422 61.650 62.100 -0.048 0.000 1.123 225 T CB 1.145 69.981 68.868 -0.053 0.000 0.902 225 T HN 0.599 nan 8.240 nan 0.000 0.528 226 K N 1.885 122.270 120.400 -0.024 0.000 2.127 226 K HA -0.207 4.129 4.320 0.026 0.000 0.208 226 K C 1.395 177.986 176.600 -0.015 0.000 1.047 226 K CA 2.193 58.470 56.287 -0.016 0.000 0.927 226 K CB -0.146 32.346 32.500 -0.014 0.000 0.716 226 K HN 0.880 nan 8.250 nan 0.000 0.450 227 D N -1.009 119.381 120.400 -0.018 0.000 2.328 227 D HA -0.005 4.651 4.640 0.026 0.000 0.221 227 D C -0.320 175.970 176.300 -0.016 0.000 1.072 227 D CA -0.061 53.931 54.000 -0.014 0.000 0.850 227 D CB 0.066 40.859 40.800 -0.011 0.000 0.922 227 D HN 0.186 nan 8.370 nan 0.000 0.516 228 R N -0.505 119.982 120.500 -0.022 0.000 3.951 228 R HA -0.162 4.194 4.340 0.026 0.000 0.352 228 R C -0.008 176.274 176.300 -0.030 0.000 1.178 228 R CA 0.869 56.955 56.100 -0.024 0.000 0.949 228 R CB -2.943 27.347 30.300 -0.016 0.000 1.452 228 R HN 0.499 nan 8.270 nan 0.000 0.540 229 S N 0.335 116.014 115.700 -0.035 0.000 2.600 229 S HA 0.449 4.935 4.470 0.026 0.000 0.265 229 S C 0.817 175.376 174.600 -0.069 0.000 1.325 229 S CA -0.868 57.305 58.200 -0.045 0.000 1.002 229 S CB 1.165 64.340 63.200 -0.043 0.000 0.921 229 S HN 0.266 nan 8.310 nan 0.000 0.554 230 L N 1.600 122.771 121.223 -0.087 0.000 2.461 230 L HA 0.379 4.735 4.340 0.026 0.000 0.272 230 L C 0.680 177.461 176.870 -0.148 0.000 1.197 230 L CA -0.145 54.630 54.840 -0.108 0.000 0.836 230 L CB 1.081 43.071 42.059 -0.114 0.000 1.105 230 L HN 0.796 nan 8.230 nan 0.000 0.477 231 S N 1.229 116.845 115.700 -0.141 0.000 2.538 231 S HA 0.839 5.325 4.470 0.026 0.000 0.288 231 S C -0.922 173.584 174.600 -0.155 0.000 1.108 231 S CA -0.443 57.663 58.200 -0.157 0.000 0.971 231 S CB 1.691 64.809 63.200 -0.138 0.000 1.041 231 S HN 0.704 nan 8.310 nan 0.000 0.483 232 A N 3.075 125.797 122.820 -0.164 0.000 2.454 232 A HA 0.866 5.202 4.320 0.026 0.000 0.302 232 A C -0.973 176.531 177.584 -0.133 0.000 1.079 232 A CA -0.632 51.315 52.037 -0.151 0.000 0.731 232 A CB 1.881 20.808 19.000 -0.121 0.000 1.299 232 A HN 0.774 nan 8.150 nan 0.000 0.413 233 Q N 0.306 119.997 119.800 -0.182 0.000 2.377 233 Q HA 0.653 5.009 4.340 0.026 0.000 0.279 233 Q C -2.333 173.500 176.000 -0.279 0.000 1.049 233 Q CA -0.471 55.240 55.803 -0.153 0.000 0.825 233 Q CB 1.917 30.562 28.738 -0.156 0.000 1.401 233 Q HN 0.721 nan 8.270 nan 0.000 0.404 234 Y N 0.400 120.611 120.300 -0.149 0.000 2.524 234 Y HA 0.487 5.053 4.550 0.026 0.000 0.347 234 Y C -0.742 175.068 175.900 -0.151 0.000 1.005 234 Y CA -0.722 57.272 58.100 -0.176 0.000 1.025 234 Y CB 2.495 40.818 38.460 -0.229 0.000 1.275 234 Y HN 0.648 nan 8.280 nan 0.000 0.460 235 E N 1.751 121.939 120.200 -0.019 0.000 2.308 235 E HA 0.446 4.812 4.350 0.026 0.000 0.275 235 E C -1.871 174.685 176.600 -0.073 0.000 0.890 235 E CA -0.700 55.701 56.400 0.002 0.000 0.754 235 E CB 1.342 31.081 29.700 0.064 0.000 1.207 235 E HN 0.673 nan 8.360 nan 0.000 0.426 236 H N 1.217 120.352 119.070 0.109 0.000 2.821 236 H HA 0.374 4.944 4.556 0.025 0.000 0.373 236 H C -0.860 174.483 175.328 0.025 0.000 1.165 236 H CA -0.574 55.517 56.048 0.072 0.000 1.154 236 H CB 2.281 32.084 29.762 0.070 0.000 1.765 236 H HN 0.402 nan 8.280 nan 0.000 0.549 237 T N 3.876 118.516 114.554 0.144 0.000 2.806 237 T HA 0.522 4.887 4.350 0.026 0.000 0.290 237 T C 0.725 175.387 174.700 -0.064 0.000 0.966 237 T CA -0.503 61.609 62.100 0.021 0.000 1.060 237 T CB 0.088 68.980 68.868 0.040 0.000 0.927 237 T HN 0.482 nan 8.240 nan 0.000 0.485 238 I N -0.038 120.420 120.570 -0.186 0.000 3.145 238 I HA 0.908 5.094 4.170 0.026 0.000 0.313 238 I C -1.231 174.724 176.117 -0.271 0.000 1.122 238 I CA -1.345 59.808 61.300 -0.245 0.000 0.987 238 I CB 2.142 39.942 38.000 -0.333 0.000 1.236 238 I HN 0.378 nan 8.210 nan 0.000 0.453 239 V N 3.624 123.415 119.914 -0.205 0.000 2.656 239 V HA 0.502 4.637 4.120 0.026 0.000 0.307 239 V C -0.452 175.562 176.094 -0.133 0.000 1.051 239 V CA -0.602 61.609 62.300 -0.150 0.000 0.893 239 V CB 2.095 33.868 31.823 -0.083 0.000 0.999 239 V HN 0.615 nan 8.190 nan 0.000 0.426 240 V N 6.793 126.655 119.914 -0.087 0.000 2.508 240 V HA 0.337 4.473 4.120 0.026 0.000 0.281 240 V C 0.894 176.981 176.094 -0.011 0.000 1.041 240 V CA 0.595 62.880 62.300 -0.024 0.000 1.016 240 V CB 0.990 32.846 31.823 0.055 0.000 0.984 240 V HN 1.099 nan 8.190 nan 0.000 0.478 241 T N 0.522 115.070 114.554 -0.009 0.000 2.893 241 T HA 0.295 4.661 4.350 0.026 0.000 0.279 241 T C 0.745 175.450 174.700 0.008 0.000 0.991 241 T CA -0.677 61.420 62.100 -0.004 0.000 0.950 241 T CB 1.116 69.979 68.868 -0.008 0.000 1.223 241 T HN 0.479 nan 8.240 nan 0.000 0.585 242 D N 1.057 121.462 120.400 0.007 0.000 2.219 242 D HA -0.037 4.619 4.640 0.026 0.000 0.205 242 D C 0.769 177.081 176.300 0.019 0.000 0.970 242 D CA 1.347 55.353 54.000 0.011 0.000 0.851 242 D CB -0.215 40.590 40.800 0.007 0.000 0.943 242 D HN 0.770 nan 8.370 nan 0.000 0.488 243 N N -1.085 117.634 118.700 0.032 0.000 2.466 243 N HA 0.372 5.128 4.740 0.026 0.000 0.272 243 N C 0.388 175.973 175.510 0.126 0.000 1.455 243 N CA -0.142 52.944 53.050 0.061 0.000 0.875 243 N CB 1.118 39.640 38.487 0.059 0.000 1.372 243 N HN 0.078 nan 8.380 nan 0.000 0.492 244 G N -0.577 108.275 108.800 0.086 0.000 2.566 244 G HA2 0.369 4.345 3.960 0.026 0.000 0.138 244 G HA3 0.369 4.345 3.960 0.026 0.000 0.138 244 G C -1.729 173.201 174.900 0.051 0.000 1.133 244 G CA -0.097 45.095 45.100 0.153 0.000 1.037 244 G HN 0.886 nan 8.290 nan 0.000 0.491 245 C N -1.127 118.192 119.300 0.032 0.000 3.288 245 C HA 0.893 5.369 4.460 0.026 0.000 0.318 245 C C -0.942 174.015 174.990 -0.054 0.000 1.356 245 C CA -0.668 58.330 59.018 -0.033 0.000 1.359 245 C CB 1.347 29.049 27.740 -0.064 0.000 1.688 245 C HN 1.093 nan 8.230 nan 0.000 0.467 246 E N 1.010 121.159 120.200 -0.084 0.000 2.199 246 E HA 0.646 5.012 4.350 0.026 0.000 0.265 246 E C -1.188 175.337 176.600 -0.124 0.000 0.882 246 E CA -0.618 55.725 56.400 -0.094 0.000 0.759 246 E CB 1.358 31.011 29.700 -0.079 0.000 1.148 246 E HN 0.702 nan 8.360 nan 0.000 0.412 247 I N 6.014 126.496 120.570 -0.146 0.000 2.352 247 I HA 0.054 4.240 4.170 0.026 0.000 0.290 247 I C 1.003 177.025 176.117 -0.158 0.000 1.036 247 I CA -0.056 61.130 61.300 -0.190 0.000 1.336 247 I CB 0.836 38.656 38.000 -0.300 0.000 1.407 247 I HN 0.618 nan 8.210 nan 0.000 0.497 248 L N 4.661 125.814 121.223 -0.117 0.000 2.529 248 L HA 0.051 4.407 4.340 0.026 0.000 0.223 248 L C 1.227 178.072 176.870 -0.041 0.000 1.113 248 L CA 0.471 55.268 54.840 -0.070 0.000 0.861 248 L CB -0.390 41.642 42.059 -0.045 0.000 1.012 248 L HN 0.726 nan 8.230 nan 0.000 0.461 249 T N -2.419 112.107 114.554 -0.047 0.000 3.293 249 T HA 0.298 4.663 4.350 0.026 0.000 0.276 249 T C -0.017 174.696 174.700 0.021 0.000 1.003 249 T CA -0.347 61.782 62.100 0.049 0.000 0.916 249 T CB -0.017 68.962 68.868 0.185 0.000 1.134 249 T HN -0.092 nan 8.240 nan 0.000 0.530 250 L N 2.444 123.585 121.223 -0.137 0.000 2.456 250 L HA 0.399 4.755 4.340 0.026 0.000 0.272 250 L C 0.351 177.240 176.870 0.032 0.000 1.189 250 L CA 0.256 55.027 54.840 -0.116 0.000 0.846 250 L CB 0.424 42.387 42.059 -0.160 0.000 1.111 250 L HN 0.240 nan 8.230 nan 0.000 0.475 251 R N 3.267 123.824 120.500 0.095 0.000 2.828 251 R HA 0.345 4.700 4.340 0.026 0.000 0.264 251 R C 0.825 177.167 176.300 0.070 0.000 1.022 251 R CA -0.947 55.212 56.100 0.099 0.000 1.021 251 R CB 1.237 31.619 30.300 0.137 0.000 1.163 251 R HN 0.544 nan 8.270 nan 0.000 0.494 252 K N 1.120 121.556 120.400 0.060 0.000 2.152 252 K HA -0.170 4.166 4.320 0.026 0.000 0.206 252 K C 1.015 177.646 176.600 0.052 0.000 1.048 252 K CA 1.770 58.084 56.287 0.046 0.000 0.933 252 K CB 0.046 32.572 32.500 0.043 0.000 0.721 252 K HN 0.661 nan 8.250 nan 0.000 0.447 253 D N 0.440 120.882 120.400 0.070 0.000 2.355 253 D HA -0.063 4.593 4.640 0.026 0.000 0.218 253 D C 0.186 176.545 176.300 0.098 0.000 1.004 253 D CA 0.200 54.244 54.000 0.072 0.000 0.880 253 D CB -0.100 40.741 40.800 0.069 0.000 0.911 253 D HN -0.018 nan 8.370 nan 0.000 0.528 254 D N 1.232 121.708 120.400 0.126 0.000 2.382 254 D HA 0.029 4.685 4.640 0.026 0.000 0.240 254 D C 0.753 177.123 176.300 0.116 0.000 1.146 254 D CA 0.787 54.902 54.000 0.192 0.000 0.897 254 D CB 1.405 42.318 40.800 0.188 0.000 1.197 254 D HN 0.196 nan 8.370 nan 0.000 0.432 255 T N -0.702 113.943 114.554 0.152 0.000 3.415 255 T HA 0.415 4.781 4.350 0.026 0.000 0.282 255 T C 0.282 174.928 174.700 -0.089 0.000 1.007 255 T CA -0.506 61.634 62.100 0.066 0.000 0.958 255 T CB -0.267 68.679 68.868 0.129 0.000 1.171 255 T HN 0.293 nan 8.240 nan 0.000 0.500 256 I N 1.655 122.062 120.570 -0.271 0.000 2.608 256 I HA 0.562 4.748 4.170 0.026 0.000 0.295 256 I C -2.643 173.317 176.117 -0.263 0.000 1.049 256 I CA -2.895 58.146 61.300 -0.432 0.000 1.063 256 I CB 2.517 39.946 38.000 -0.951 0.000 1.248 256 I HN -0.032 nan 8.210 nan 0.000 0.424 257 P HA 0.179 nan 4.420 nan 0.000 0.269 257 P C -0.027 177.173 177.300 -0.167 0.000 1.209 257 P CA -0.194 62.814 63.100 -0.152 0.000 0.776 257 P CB 0.972 32.595 31.700 -0.128 0.000 0.876 258 A N 3.301 126.039 122.820 -0.137 0.000 2.014 258 A HA 0.008 4.344 4.320 0.026 0.000 0.218 258 A C 0.937 178.449 177.584 -0.121 0.000 1.163 258 A CA 1.141 53.093 52.037 -0.140 0.000 0.652 258 A CB -0.427 18.507 19.000 -0.109 0.000 0.808 258 A HN 0.490 nan 8.150 nan 0.000 0.449 259 I N 0.777 121.286 120.570 -0.102 0.000 2.418 259 I HA 0.379 4.565 4.170 0.026 0.000 0.287 259 I C -1.141 174.925 176.117 -0.086 0.000 1.008 259 I CA -0.284 60.966 61.300 -0.083 0.000 1.104 259 I CB 1.539 39.499 38.000 -0.066 0.000 1.264 259 I HN 0.065 nan 8.210 nan 0.000 0.438 260 I N 5.366 125.894 120.570 -0.070 0.000 2.362 260 I HA 0.302 4.488 4.170 0.026 0.000 0.289 260 I C -0.140 175.946 176.117 -0.053 0.000 0.994 260 I CA -0.180 61.072 61.300 -0.080 0.000 1.158 260 I CB 1.756 39.728 38.000 -0.047 0.000 1.315 260 I HN 0.478 nan 8.210 nan 0.000 0.451 261 S N 4.939 120.549 115.700 -0.150 0.000 2.502 261 S HA 0.526 5.012 4.470 0.026 0.000 0.304 261 S C -0.708 173.713 174.600 -0.298 0.000 1.097 261 S CA -0.823 57.311 58.200 -0.110 0.000 1.045 261 S CB 1.114 64.271 63.200 -0.072 0.000 1.019 261 S HN 0.446 nan 8.310 nan 0.000 0.481 262 H N 1.708 120.766 119.070 -0.021 0.000 2.472 262 H HA 0.704 5.277 4.556 0.028 0.000 0.338 262 H C -0.543 174.778 175.328 -0.012 0.000 1.133 262 H CA -0.128 55.910 56.048 -0.015 0.000 1.216 262 H CB 1.633 31.389 29.762 -0.010 0.000 1.497 262 H HN 0.714 nan 8.280 nan 0.000 0.500 263 D N 0.000 120.449 120.400 0.082 0.000 6.856 263 D HA 0.000 4.656 4.640 0.026 0.000 0.175 263 D CA 0.000 54.028 54.000 0.046 0.000 0.868 263 D CB 0.000 40.820 40.800 0.034 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683