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 1pxs_1_B DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TAYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.669 174.700 -0.052 0.000 1.109 5 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 5 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 6 G N 3.266 112.014 108.800 -0.087 0.000 2.204 6 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.244 6 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.244 6 G C -0.188 174.814 174.900 0.170 0.000 1.062 6 G CA 0.256 45.316 45.100 -0.066 0.000 0.798 6 G HN 0.602 nan 8.290 nan 0.000 0.496 7 R N -0.317 120.298 120.500 0.192 0.000 2.698 7 R HA 0.176 4.515 4.340 -0.002 0.000 0.266 7 R C -1.108 175.382 176.300 0.316 0.000 1.026 7 R CA -0.644 55.589 56.100 0.222 0.000 1.102 7 R CB 0.448 30.868 30.300 0.200 0.000 0.978 7 R HN 0.078 nan 8.270 nan 0.000 0.436 8 P HA -0.218 nan 4.420 nan 0.000 0.220 8 P C 0.710 178.014 177.300 0.008 0.000 1.144 8 P CA 1.256 64.407 63.100 0.086 0.000 0.800 8 P CB 0.146 31.896 31.700 0.083 0.000 0.772 9 E N -0.644 119.626 120.200 0.117 0.000 2.474 9 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 9 E C 1.758 178.379 176.600 0.035 0.000 1.041 9 E CA 0.120 56.606 56.400 0.143 0.000 0.874 9 E CB -1.325 28.535 29.700 0.267 0.000 0.914 9 E HN 0.506 nan 8.360 nan 0.000 0.498 10 W N 1.236 122.529 121.300 -0.011 0.000 2.331 10 W HA -0.199 4.460 4.660 -0.001 0.000 0.291 10 W C 1.350 177.801 176.519 -0.113 0.000 1.214 10 W CA 0.490 57.811 57.345 -0.041 0.000 1.228 10 W CB -0.804 28.633 29.460 -0.037 0.000 1.135 10 W HN 0.019 nan 8.180 nan 0.000 0.537 11 I N 0.402 120.334 120.570 -1.064 0.000 2.614 11 I HA -0.119 4.050 4.170 -0.002 0.000 0.258 11 I C 2.022 177.745 176.117 -0.657 0.000 1.189 11 I CA 1.210 61.806 61.300 -1.174 0.000 1.462 11 I CB -0.616 36.414 38.000 -1.615 0.000 1.092 11 I HN 0.000 nan 8.210 nan 0.000 0.442 12 W N -1.315 119.899 121.300 -0.142 0.000 2.523 12 W HA -0.062 4.598 4.660 -0.001 0.000 0.278 12 W C 2.045 178.602 176.519 0.063 0.000 1.236 12 W CA -0.407 56.917 57.345 -0.035 0.000 1.306 12 W CB -0.154 29.301 29.460 -0.010 0.000 1.101 12 W HN 0.046 nan 8.180 nan 0.000 0.577 13 L N 0.497 121.884 121.223 0.274 0.000 2.072 13 L HA -0.033 4.306 4.340 -0.002 0.000 0.205 13 L C 2.511 179.523 176.870 0.236 0.000 1.079 13 L CA 1.962 56.990 54.840 0.313 0.000 0.752 13 L CB -1.692 40.479 42.059 0.186 0.000 0.906 13 L HN -0.013 nan 8.230 nan 0.000 0.436 14 A N -1.238 121.692 122.820 0.182 0.000 1.969 14 A HA -0.151 4.168 4.320 -0.002 0.000 0.218 14 A C 2.348 179.984 177.584 0.086 0.000 1.169 14 A CA 1.334 53.463 52.037 0.153 0.000 0.635 14 A CB -0.583 18.560 19.000 0.237 0.000 0.810 14 A HN 0.375 nan 8.150 nan 0.000 0.445 15 L N -1.067 120.199 121.223 0.070 0.000 2.131 15 L HA -0.008 4.331 4.340 -0.002 0.000 0.206 15 L C 2.513 179.381 176.870 -0.002 0.000 1.087 15 L CA 1.138 56.016 54.840 0.063 0.000 0.767 15 L CB -0.483 41.665 42.059 0.147 0.000 0.917 15 L HN 0.467 nan 8.230 nan 0.000 0.441 16 G N -1.175 107.568 108.800 -0.097 0.000 2.403 16 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.216 16 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.216 16 G C 1.430 176.065 174.900 -0.442 0.000 1.154 16 G CA 1.040 45.828 45.100 -0.521 0.000 0.784 16 G HN 0.302 nan 8.290 nan 0.000 0.538 17 T N 1.985 116.436 114.554 -0.172 0.000 2.622 17 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 17 T C 2.838 177.636 174.700 0.165 0.000 1.047 17 T CA 1.827 63.912 62.100 -0.025 0.000 1.159 17 T CB -0.603 68.239 68.868 -0.044 0.000 0.863 17 T HN 0.366 nan 8.240 nan 0.000 0.422 18 A N 1.481 124.369 122.820 0.115 0.000 1.859 18 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 18 A C 2.384 180.018 177.584 0.083 0.000 1.198 18 A CA 1.671 53.783 52.037 0.125 0.000 0.629 18 A CB -1.110 17.935 19.000 0.075 0.000 0.830 18 A HN 0.495 nan 8.150 nan 0.000 0.446 19 L N -1.237 120.003 121.223 0.029 0.000 2.083 19 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 19 L C 2.785 179.659 176.870 0.007 0.000 1.083 19 L CA 1.122 55.964 54.840 0.003 0.000 0.752 19 L CB -0.541 41.510 42.059 -0.013 0.000 0.899 19 L HN 0.364 nan 8.230 nan 0.000 0.433 20 M N -0.455 119.169 119.600 0.041 0.000 2.229 20 M HA -0.057 4.422 4.480 -0.002 0.000 0.264 20 M C 2.327 178.671 176.300 0.073 0.000 1.063 20 M CA 1.600 56.956 55.300 0.094 0.000 1.114 20 M CB -1.592 31.111 32.600 0.171 0.000 1.387 20 M HN 0.284 nan 8.290 nan 0.000 0.420 21 G N 0.273 109.134 108.800 0.101 0.000 2.394 21 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.214 21 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.214 21 G C 1.663 176.449 174.900 -0.189 0.000 1.176 21 G CA 0.215 45.174 45.100 -0.234 0.000 0.786 21 G HN 0.390 nan 8.290 nan 0.000 0.533 22 L N 0.906 122.070 121.223 -0.098 0.000 2.079 22 L HA -0.010 4.329 4.340 -0.002 0.000 0.210 22 L C 3.114 179.893 176.870 -0.152 0.000 1.081 22 L CA 1.064 55.846 54.840 -0.098 0.000 0.752 22 L CB -0.653 41.365 42.059 -0.067 0.000 0.896 22 L HN 0.330 nan 8.230 nan 0.000 0.433 23 G N -0.907 107.762 108.800 -0.218 0.000 2.422 23 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 23 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 23 G C 1.579 176.052 174.900 -0.712 0.000 1.140 23 G CA 1.089 45.888 45.100 -0.501 0.000 0.775 23 G HN 0.280 nan 8.290 nan 0.000 0.545 24 T N 1.574 115.941 114.554 -0.312 0.000 2.701 24 T HA -0.019 4.330 4.350 -0.002 0.000 0.263 24 T C 2.426 177.067 174.700 -0.099 0.000 1.040 24 T CA 0.862 62.870 62.100 -0.153 0.000 1.147 24 T CB -0.230 68.565 68.868 -0.122 0.000 0.865 24 T HN 0.142 nan 8.240 nan 0.000 0.426 25 L N -0.289 120.867 121.223 -0.113 0.000 2.046 25 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 25 L C 2.478 179.374 176.870 0.044 0.000 1.077 25 L CA 1.592 56.409 54.840 -0.039 0.000 0.747 25 L CB -0.671 41.358 42.059 -0.049 0.000 0.896 25 L HN 0.259 nan 8.230 nan 0.000 0.432 26 Y N 0.302 120.539 120.300 -0.106 0.000 2.274 26 Y HA -0.231 4.318 4.550 -0.002 0.000 0.290 26 Y C 2.275 178.298 175.900 0.205 0.000 1.145 26 Y CA 1.107 59.205 58.100 -0.004 0.000 1.203 26 Y CB -0.211 38.214 38.460 -0.058 0.000 0.984 26 Y HN -0.021 nan 8.280 nan 0.000 0.533 27 F N -0.664 119.283 119.950 -0.006 0.000 2.234 27 F HA -0.124 4.402 4.527 -0.002 0.000 0.296 27 F C 2.443 178.243 175.800 0.001 0.000 1.089 27 F CA 0.555 58.559 58.000 0.006 0.000 1.343 27 F CB -1.335 37.744 39.000 0.132 0.000 1.040 27 F HN 0.105 nan 8.300 nan 0.000 0.498 28 L N -0.293 121.040 121.223 0.185 0.000 1.989 28 L HA -0.216 4.123 4.340 -0.002 0.000 0.211 28 L C 2.322 179.183 176.870 -0.015 0.000 1.071 28 L CA 1.307 56.191 54.840 0.074 0.000 0.749 28 L CB -0.399 41.685 42.059 0.042 0.000 0.890 28 L HN -0.067 nan 8.230 nan 0.000 0.431 29 V N 0.065 119.968 119.914 -0.019 0.000 2.407 29 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 29 V C 2.498 178.520 176.094 -0.121 0.000 1.055 29 V CA 2.175 64.448 62.300 -0.045 0.000 1.049 29 V CB -0.618 31.213 31.823 0.012 0.000 0.662 29 V HN 0.465 nan 8.190 nan 0.000 0.455 30 K N 0.061 120.343 120.400 -0.197 0.000 2.167 30 K HA -0.041 4.278 4.320 -0.002 0.000 0.203 30 K C 2.083 178.314 176.600 -0.615 0.000 1.052 30 K CA 1.134 57.243 56.287 -0.297 0.000 0.956 30 K CB -0.287 32.036 32.500 -0.295 0.000 0.735 30 K HN 0.494 nan 8.250 nan 0.000 0.451 31 G N 0.480 108.862 108.800 -0.697 0.000 2.464 31 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.217 31 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.217 31 G C 1.227 175.841 174.900 -0.477 0.000 1.138 31 G CA 0.152 44.633 45.100 -1.032 0.000 0.793 31 G HN 0.199 nan 8.290 nan 0.000 0.539 32 M N 1.044 120.485 119.600 -0.264 0.000 2.495 32 M HA 0.199 4.678 4.480 -0.002 0.000 0.237 32 M C 2.152 178.374 176.300 -0.129 0.000 1.131 32 M CA 0.350 55.559 55.300 -0.150 0.000 1.032 32 M CB 0.837 33.385 32.600 -0.087 0.000 1.513 32 M HN 0.237 nan 8.290 nan 0.000 0.488 33 G N -0.086 108.614 108.800 -0.167 0.000 3.044 33 G HA2 0.244 4.203 3.960 -0.002 0.000 0.223 33 G HA3 0.244 4.203 3.960 -0.002 0.000 0.223 33 G C 0.316 175.160 174.900 -0.093 0.000 1.123 33 G CA -0.058 44.980 45.100 -0.104 0.000 0.765 33 G HN 0.176 nan 8.290 nan 0.000 0.546 34 V N 1.906 121.727 119.914 -0.155 0.000 2.465 34 V HA 0.292 4.411 4.120 -0.002 0.000 0.279 34 V C 1.423 177.486 176.094 -0.052 0.000 1.045 34 V CA 0.459 62.703 62.300 -0.093 0.000 0.938 34 V CB 1.577 33.299 31.823 -0.169 0.000 0.986 34 V HN 0.345 nan 8.190 nan 0.000 0.467 35 S N 1.980 117.683 115.700 0.004 0.000 2.483 35 S HA 0.013 4.482 4.470 -0.002 0.000 0.221 35 S C 0.659 175.271 174.600 0.019 0.000 1.030 35 S CA 0.047 58.253 58.200 0.011 0.000 0.925 35 S CB -0.167 63.050 63.200 0.028 0.000 0.795 35 S HN 0.788 nan 8.310 nan 0.000 0.511 36 D N 3.557 123.981 120.400 0.039 0.000 2.533 36 D HA 0.179 4.818 4.640 -0.002 0.000 0.236 36 D C -1.570 174.728 176.300 -0.003 0.000 1.137 36 D CA -1.320 52.703 54.000 0.038 0.000 0.867 36 D CB 1.037 41.867 40.800 0.051 0.000 1.170 36 D HN 0.039 nan 8.370 nan 0.000 0.474 37 P HA -0.122 nan 4.420 nan 0.000 0.214 37 P C 0.788 178.073 177.300 -0.025 0.000 1.163 37 P CA 0.926 64.021 63.100 -0.009 0.000 0.883 37 P CB 0.191 31.889 31.700 -0.004 0.000 0.788 38 D N -0.693 119.696 120.400 -0.018 0.000 2.104 38 D HA -0.152 4.487 4.640 -0.002 0.000 0.194 38 D C 1.966 178.277 176.300 0.019 0.000 0.994 38 D CA 1.662 55.644 54.000 -0.030 0.000 0.830 38 D CB -0.484 40.348 40.800 0.052 0.000 0.959 38 D HN 0.038 nan 8.370 nan 0.000 0.452 39 A N 1.545 124.355 122.820 -0.017 0.000 1.908 39 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 39 A C 2.110 179.799 177.584 0.175 0.000 1.181 39 A CA 1.346 53.360 52.037 -0.038 0.000 0.627 39 A CB -0.283 18.472 19.000 -0.407 0.000 0.818 39 A HN 0.019 nan 8.150 nan 0.000 0.445 40 K N -0.093 120.354 120.400 0.078 0.000 2.097 40 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 40 K C 2.029 178.678 176.600 0.082 0.000 1.049 40 K CA 1.682 58.020 56.287 0.085 0.000 0.933 40 K CB -0.328 32.176 32.500 0.008 0.000 0.717 40 K HN 0.644 nan 8.250 nan 0.000 0.442 41 K N -0.001 120.389 120.400 -0.017 0.000 1.978 41 K HA -0.141 4.178 4.320 -0.002 0.000 0.214 41 K C 2.120 178.655 176.600 -0.109 0.000 1.049 41 K CA 1.598 57.809 56.287 -0.126 0.000 0.939 41 K CB -0.243 32.080 32.500 -0.295 0.000 0.721 41 K HN -0.082 nan 8.250 nan 0.000 0.441 42 F N -0.022 119.906 119.950 -0.036 0.000 2.161 42 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 42 F C 2.126 177.856 175.800 -0.116 0.000 1.089 42 F CA 1.206 59.151 58.000 -0.090 0.000 1.282 42 F CB -0.621 38.264 39.000 -0.191 0.000 1.010 42 F HN 0.136 nan 8.300 nan 0.000 0.485 43 Y N -0.303 120.052 120.300 0.093 0.000 2.200 43 Y HA -0.142 4.407 4.550 -0.002 0.000 0.290 43 Y C 2.491 178.411 175.900 0.034 0.000 1.137 43 Y CA 1.081 59.191 58.100 0.016 0.000 1.163 43 Y CB -1.016 37.430 38.460 -0.023 0.000 0.988 43 Y HN 0.003 nan 8.280 nan 0.000 0.518 44 A N -0.088 122.844 122.820 0.187 0.000 1.933 44 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 44 A C 2.230 179.881 177.584 0.112 0.000 1.175 44 A CA 1.754 53.864 52.037 0.121 0.000 0.628 44 A CB -0.979 18.060 19.000 0.066 0.000 0.814 44 A HN 0.477 nan 8.150 nan 0.000 0.444 45 I N -0.648 119.981 120.570 0.099 0.000 2.193 45 I HA -0.182 3.987 4.170 -0.002 0.000 0.240 45 I C 2.423 178.621 176.117 0.136 0.000 1.084 45 I CA 1.717 63.080 61.300 0.105 0.000 1.365 45 I CB -0.700 37.358 38.000 0.096 0.000 1.064 45 I HN 0.221 nan 8.210 nan 0.000 0.410 46 T N -0.194 114.439 114.554 0.131 0.000 2.962 46 T HA -0.116 4.233 4.350 -0.002 0.000 0.270 46 T C 1.778 176.624 174.700 0.242 0.000 1.088 46 T CA 1.658 63.832 62.100 0.123 0.000 1.127 46 T CB -0.266 68.560 68.868 -0.071 0.000 0.883 46 T HN 0.364 nan 8.240 nan 0.000 0.493 47 T N 1.805 116.522 114.554 0.272 0.000 3.035 47 T HA 0.140 4.489 4.350 -0.002 0.000 0.259 47 T C 1.764 176.612 174.700 0.247 0.000 1.078 47 T CA 0.137 62.461 62.100 0.373 0.000 1.132 47 T CB -0.197 68.857 68.868 0.310 0.000 0.900 47 T HN 0.126 nan 8.240 nan 0.000 0.480 48 L N 1.723 123.057 121.223 0.186 0.000 2.141 48 L HA 0.050 4.389 4.340 -0.002 0.000 0.209 48 L C 2.280 179.248 176.870 0.164 0.000 1.094 48 L CA 1.307 56.233 54.840 0.144 0.000 0.763 48 L CB -0.820 41.306 42.059 0.112 0.000 0.908 48 L HN 0.039 nan 8.230 nan 0.000 0.437 49 V N 1.611 121.637 119.914 0.188 0.000 2.233 49 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 49 V C -0.235 175.988 176.094 0.215 0.000 1.050 49 V CA 2.497 64.912 62.300 0.191 0.000 1.010 49 V CB -1.984 29.942 31.823 0.172 0.000 0.637 49 V HN 0.422 nan 8.190 nan 0.000 0.444 50 P HA -0.042 nan 4.420 nan 0.000 0.229 50 P C 1.380 178.806 177.300 0.210 0.000 1.160 50 P CA 1.714 64.945 63.100 0.218 0.000 0.777 50 P CB 0.088 31.901 31.700 0.189 0.000 0.814 51 A N 0.309 123.239 122.820 0.183 0.000 1.897 51 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 51 A C 2.244 179.958 177.584 0.217 0.000 1.181 51 A CA 1.058 53.195 52.037 0.167 0.000 0.620 51 A CB -1.415 17.651 19.000 0.110 0.000 0.821 51 A HN 0.106 nan 8.150 nan 0.000 0.443 52 I N -0.118 120.565 120.570 0.187 0.000 2.315 52 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 52 I C 2.872 179.107 176.117 0.197 0.000 1.117 52 I CA 1.014 62.418 61.300 0.173 0.000 1.404 52 I CB -0.213 37.897 38.000 0.184 0.000 1.071 52 I HN 0.320 nan 8.210 nan 0.000 0.419 53 A N 0.455 123.419 122.820 0.241 0.000 1.930 53 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 53 A C 2.234 180.030 177.584 0.352 0.000 1.175 53 A CA 1.266 53.479 52.037 0.293 0.000 0.627 53 A CB -0.904 18.289 19.000 0.322 0.000 0.815 53 A HN 0.473 nan 8.150 nan 0.000 0.443 54 F N 1.891 121.938 119.950 0.163 0.000 2.146 54 F HA -0.179 4.347 4.527 -0.002 0.000 0.298 54 F C 2.691 178.562 175.800 0.119 0.000 1.096 54 F CA 2.420 60.497 58.000 0.129 0.000 1.275 54 F CB -0.588 38.454 39.000 0.070 0.000 1.008 54 F HN 0.322 nan 8.300 nan 0.000 0.480 55 T N -1.254 113.379 114.554 0.131 0.000 2.821 55 T HA -0.077 4.272 4.350 -0.002 0.000 0.267 55 T C 2.105 176.749 174.700 -0.093 0.000 1.046 55 T CA 1.072 63.165 62.100 -0.011 0.000 1.139 55 T CB -1.030 67.891 68.868 0.088 0.000 0.871 55 T HN 0.282 nan 8.240 nan 0.000 0.454 56 A N -0.027 122.763 122.820 -0.049 0.000 1.929 56 A HA 0.128 4.447 4.320 -0.002 0.000 0.216 56 A C 2.147 179.589 177.584 -0.236 0.000 1.176 56 A CA 0.977 52.922 52.037 -0.153 0.000 0.628 56 A CB -1.095 17.802 19.000 -0.172 0.000 0.816 56 A HN 0.576 nan 8.150 nan 0.000 0.444 57 Y N -0.550 119.640 120.300 -0.183 0.000 2.314 57 Y HA -0.037 4.512 4.550 -0.002 0.000 0.293 57 Y C 2.159 177.928 175.900 -0.219 0.000 1.129 57 Y CA 1.362 59.352 58.100 -0.184 0.000 1.201 57 Y CB -0.110 38.273 38.460 -0.127 0.000 0.999 57 Y HN 0.252 nan 8.280 nan 0.000 0.541 58 L N -1.364 119.744 121.223 -0.191 0.000 2.056 58 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 58 L C 2.341 179.135 176.870 -0.126 0.000 1.078 58 L CA 1.244 55.938 54.840 -0.243 0.000 0.749 58 L CB -0.333 41.451 42.059 -0.458 0.000 0.901 58 L HN 0.124 nan 8.230 nan 0.000 0.433 59 S N -0.348 115.274 115.700 -0.131 0.000 2.356 59 S HA -0.205 4.264 4.470 -0.002 0.000 0.223 59 S C 1.886 176.495 174.600 0.015 0.000 1.032 59 S CA 1.569 59.731 58.200 -0.065 0.000 1.005 59 S CB -0.190 62.931 63.200 -0.132 0.000 0.867 59 S HN 0.352 nan 8.310 nan 0.000 0.449 60 M N 0.449 119.993 119.600 -0.093 0.000 2.132 60 M HA -0.075 4.404 4.480 -0.002 0.000 0.263 60 M C 2.214 178.515 176.300 0.002 0.000 1.065 60 M CA 1.031 56.287 55.300 -0.073 0.000 1.122 60 M CB -0.469 31.938 32.600 -0.322 0.000 1.365 60 M HN 0.270 nan 8.290 nan 0.000 0.411 61 L N 0.788 122.006 121.223 -0.009 0.000 2.042 61 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 61 L C 1.798 178.692 176.870 0.040 0.000 1.076 61 L CA 1.876 56.744 54.840 0.048 0.000 0.749 61 L CB -0.502 41.584 42.059 0.046 0.000 0.893 61 L HN 0.268 nan 8.230 nan 0.000 0.432 62 L N -0.565 120.689 121.223 0.052 0.000 2.627 62 L HA 0.217 4.556 4.340 -0.002 0.000 0.233 62 L C 1.407 178.322 176.870 0.074 0.000 1.144 62 L CA 0.576 55.465 54.840 0.083 0.000 0.892 62 L CB -0.576 41.566 42.059 0.138 0.000 1.039 62 L HN 0.609 nan 8.230 nan 0.000 0.442 63 G N -1.839 106.975 108.800 0.024 0.000 2.163 63 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.213 63 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.213 63 G C -0.075 174.630 174.900 -0.325 0.000 0.991 63 G CA -0.506 44.509 45.100 -0.142 0.000 0.653 63 G HN 0.213 nan 8.290 nan 0.000 0.518 64 Y N -0.486 119.778 120.300 -0.059 0.000 2.545 64 Y HA 0.518 5.067 4.550 -0.002 0.000 0.324 64 Y C 1.633 177.377 175.900 -0.259 0.000 1.220 64 Y CA 0.117 58.147 58.100 -0.117 0.000 1.290 64 Y CB 1.193 39.582 38.460 -0.119 0.000 1.355 64 Y HN 0.971 nan 8.280 nan 0.000 0.516 65 G N 0.562 109.134 108.800 -0.380 0.000 2.198 65 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 65 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 65 G C -0.923 173.520 174.900 -0.763 0.000 1.025 65 G CA 0.340 44.729 45.100 -1.184 0.000 0.769 65 G HN 0.503 nan 8.290 nan 0.000 0.507 66 L N 0.151 121.183 121.223 -0.319 0.000 2.385 66 L HA 0.925 5.264 4.340 -0.002 0.000 0.273 66 L C -0.275 176.610 176.870 0.025 0.000 0.990 66 L CA -0.063 54.629 54.840 -0.246 0.000 0.821 66 L CB 2.550 44.366 42.059 -0.405 0.000 1.279 66 L HN 0.281 nan 8.230 nan 0.000 0.412 67 T N 5.407 119.999 114.554 0.063 0.000 2.933 67 T HA 0.555 4.904 4.350 -0.002 0.000 0.305 67 T C -0.968 173.723 174.700 -0.015 0.000 1.092 67 T CA -0.686 61.462 62.100 0.081 0.000 1.008 67 T CB 0.832 69.801 68.868 0.169 0.000 1.102 67 T HN 0.531 nan 8.240 nan 0.000 0.469 68 M N 4.645 124.222 119.600 -0.039 0.000 2.108 68 M HA 0.367 4.846 4.480 -0.002 0.000 0.347 68 M C -0.538 175.733 176.300 -0.049 0.000 1.326 68 M CA -0.485 54.774 55.300 -0.068 0.000 1.126 68 M CB 0.400 32.954 32.600 -0.077 0.000 1.606 68 M HN 0.301 nan 8.290 nan 0.000 0.462 69 V N 7.304 127.193 119.914 -0.043 0.000 2.427 69 V HA 0.467 4.586 4.120 -0.002 0.000 0.286 69 V C -2.023 174.036 176.094 -0.057 0.000 1.034 69 V CA -1.398 60.910 62.300 0.014 0.000 0.893 69 V CB 1.847 33.747 31.823 0.129 0.000 0.982 69 V HN 0.600 nan 8.190 nan 0.000 0.452 70 P HA 0.551 nan 4.420 nan 0.000 0.297 70 P C -1.252 176.064 177.300 0.027 0.000 1.331 70 P CA -0.149 62.899 63.100 -0.086 0.000 0.803 70 P CB 0.873 32.548 31.700 -0.041 0.000 0.929 71 F N -1.283 118.579 119.950 -0.146 0.000 2.769 71 F HA 0.560 5.086 4.527 -0.002 0.000 0.313 71 F C 0.496 176.158 175.800 -0.231 0.000 1.146 71 F CA -0.332 57.550 58.000 -0.197 0.000 0.934 71 F CB 0.162 38.971 39.000 -0.318 0.000 1.283 71 F HN 0.517 nan 8.300 nan 0.000 0.443 72 G N 0.363 109.241 108.800 0.129 0.000 2.187 72 G HA2 0.218 4.177 3.960 -0.002 0.000 0.261 72 G HA3 0.218 4.177 3.960 -0.002 0.000 0.261 72 G C 1.485 176.410 174.900 0.042 0.000 1.000 72 G CA 1.278 46.496 45.100 0.196 0.000 0.718 72 G HN 2.909 nan 8.290 nan 0.000 0.519 73 G N -1.934 106.861 108.800 -0.009 0.000 2.179 73 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.260 73 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.260 73 G C 0.141 174.986 174.900 -0.091 0.000 0.977 73 G CA 1.230 46.313 45.100 -0.029 0.000 0.641 73 G HN 0.977 nan 8.290 nan 0.000 0.533 74 E N -0.821 119.265 120.200 -0.190 0.000 2.316 74 E HA 0.616 4.965 4.350 -0.002 0.000 0.258 74 E C -0.368 176.056 176.600 -0.294 0.000 0.952 74 E CA -0.951 55.312 56.400 -0.229 0.000 0.818 74 E CB 0.982 30.525 29.700 -0.263 0.000 1.260 74 E HN 0.106 nan 8.360 nan 0.000 0.416 75 Q N 1.178 120.835 119.800 -0.238 0.000 2.509 75 Q HA 0.267 4.606 4.340 -0.002 0.000 0.236 75 Q C -1.467 174.381 176.000 -0.252 0.000 1.073 75 Q CA -0.270 55.404 55.803 -0.215 0.000 0.867 75 Q CB -0.091 28.567 28.738 -0.134 0.000 1.181 75 Q HN 0.280 nan 8.270 nan 0.000 0.526 76 N N 3.995 122.470 118.700 -0.375 0.000 2.488 76 N HA 0.292 5.030 4.740 -0.002 0.000 0.274 76 N C -2.514 172.890 175.510 -0.175 0.000 1.111 76 N CA -1.360 51.489 53.050 -0.335 0.000 0.974 76 N CB 0.846 38.973 38.487 -0.600 0.000 1.089 76 N HN 0.305 nan 8.380 nan 0.000 0.465 77 P HA 0.183 nan 4.420 nan 0.000 0.286 77 P C -0.911 176.311 177.300 -0.131 0.000 1.321 77 P CA -0.042 62.965 63.100 -0.154 0.000 0.790 77 P CB 0.566 32.168 31.700 -0.163 0.000 0.897 78 I N 5.122 125.632 120.570 -0.101 0.000 2.355 78 I HA 0.202 4.371 4.170 -0.002 0.000 0.288 78 I C 0.114 176.229 176.117 -0.002 0.000 0.999 78 I CA -1.191 60.111 61.300 0.004 0.000 1.163 78 I CB 0.548 38.601 38.000 0.087 0.000 1.316 78 I HN 0.287 nan 8.210 nan 0.000 0.454 79 Y N 6.296 126.646 120.300 0.084 0.000 2.616 79 Y HA 0.033 4.581 4.550 -0.002 0.000 0.350 79 Y C 1.322 177.262 175.900 0.067 0.000 1.119 79 Y CA -0.187 57.900 58.100 -0.022 0.000 1.467 79 Y CB 0.297 38.692 38.460 -0.108 0.000 1.287 79 Y HN 0.632 nan 8.280 nan 0.000 0.504 80 W N 0.978 122.369 121.300 0.152 0.000 2.678 80 W HA 0.081 4.740 4.660 -0.002 0.000 0.256 80 W C 1.087 177.677 176.519 0.119 0.000 1.280 80 W CA 0.777 58.231 57.345 0.181 0.000 1.345 80 W CB -0.733 28.755 29.460 0.047 0.000 1.118 80 W HN 0.544 nan 8.180 nan 0.000 0.629 81 A N 2.090 124.670 122.820 -0.400 0.000 2.076 81 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 81 A C 2.189 179.536 177.584 -0.396 0.000 1.160 81 A CA 1.485 53.214 52.037 -0.514 0.000 0.653 81 A CB -0.724 17.914 19.000 -0.603 0.000 0.801 81 A HN 0.345 nan 8.150 nan 0.000 0.455 82 R N -1.605 118.570 120.500 -0.543 0.000 2.073 82 R HA -0.172 4.167 4.340 -0.002 0.000 0.234 82 R C 1.891 177.399 176.300 -1.320 0.000 1.134 82 R CA 1.933 57.317 56.100 -1.194 0.000 0.952 82 R CB -0.547 28.769 30.300 -1.641 0.000 0.850 82 R HN 0.718 nan 8.270 nan 0.000 0.433 83 Y N 0.240 120.209 120.300 -0.551 0.000 2.352 83 Y HA -0.086 4.462 4.550 -0.002 0.000 0.292 83 Y C 2.469 178.277 175.900 -0.153 0.000 1.136 83 Y CA 0.758 58.718 58.100 -0.232 0.000 1.227 83 Y CB -0.307 38.140 38.460 -0.022 0.000 0.991 83 Y HN 0.132 nan 8.280 nan 0.000 0.545 84 A N -0.195 122.650 122.820 0.042 0.000 1.969 84 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 84 A C 1.984 179.609 177.584 0.068 0.000 1.169 84 A CA 1.762 53.864 52.037 0.109 0.000 0.635 84 A CB -0.526 18.608 19.000 0.222 0.000 0.810 84 A HN 0.435 nan 8.150 nan 0.000 0.445 85 D N -0.892 119.438 120.400 -0.118 0.000 2.107 85 D HA -0.151 4.487 4.640 -0.002 0.000 0.204 85 D C 1.721 178.048 176.300 0.045 0.000 0.978 85 D CA 1.147 55.109 54.000 -0.063 0.000 0.852 85 D CB -0.363 40.259 40.800 -0.297 0.000 1.008 85 D HN 0.515 nan 8.370 nan 0.000 0.458 86 W N 0.932 122.147 121.300 -0.142 0.000 2.387 86 W HA -0.069 4.590 4.660 -0.001 0.000 0.272 86 W C 2.214 178.597 176.519 -0.227 0.000 1.224 86 W CA -0.077 57.135 57.345 -0.222 0.000 1.210 86 W CB -1.405 27.839 29.460 -0.360 0.000 1.125 86 W HN 0.131 nan 8.180 nan 0.000 0.572 87 L N -0.386 120.776 121.223 -0.102 0.000 2.127 87 L HA -0.182 4.157 4.340 -0.002 0.000 0.211 87 L C 1.769 178.336 176.870 -0.506 0.000 1.089 87 L CA 2.018 56.627 54.840 -0.385 0.000 0.757 87 L CB -0.770 40.879 42.059 -0.684 0.000 0.899 87 L HN -0.177 nan 8.230 nan 0.000 0.434 88 F N -2.176 117.829 119.950 0.093 0.000 2.653 88 F HA 0.132 4.658 4.527 -0.002 0.000 0.288 88 F C 2.405 178.257 175.800 0.085 0.000 1.121 88 F CA 0.748 58.798 58.000 0.083 0.000 1.384 88 F CB -1.242 37.803 39.000 0.075 0.000 1.115 88 F HN 0.066 nan 8.300 nan 0.000 0.599 89 T N -2.460 112.238 114.554 0.240 0.000 2.896 89 T HA -0.129 4.220 4.350 -0.002 0.000 0.263 89 T C 2.064 176.820 174.700 0.093 0.000 1.050 89 T CA 1.660 63.866 62.100 0.175 0.000 1.140 89 T CB -1.119 67.865 68.868 0.193 0.000 0.877 89 T HN 0.310 nan 8.240 nan 0.000 0.457 90 T N 0.850 115.419 114.554 0.025 0.000 2.737 90 T HA 0.019 4.368 4.350 -0.002 0.000 0.265 90 T C -0.127 174.671 174.700 0.163 0.000 1.038 90 T CA 1.024 63.116 62.100 -0.014 0.000 1.144 90 T CB -1.683 67.011 68.868 -0.290 0.000 0.866 90 T HN 0.368 nan 8.240 nan 0.000 0.434 91 P HA 0.109 nan 4.420 nan 0.000 0.223 91 P C 1.670 179.058 177.300 0.146 0.000 1.151 91 P CA 0.597 63.788 63.100 0.151 0.000 0.787 91 P CB -0.203 31.572 31.700 0.125 0.000 0.788 92 L N -0.994 120.312 121.223 0.138 0.000 2.109 92 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 92 L C 2.792 179.720 176.870 0.097 0.000 1.086 92 L CA 0.988 55.903 54.840 0.124 0.000 0.760 92 L CB -0.776 41.361 42.059 0.131 0.000 0.910 92 L HN -0.116 nan 8.230 nan 0.000 0.437 93 L N -1.077 120.175 121.223 0.048 0.000 2.046 93 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 93 L C 2.472 179.370 176.870 0.046 0.000 1.077 93 L CA 0.744 55.518 54.840 -0.109 0.000 0.747 93 L CB -0.418 41.530 42.059 -0.185 0.000 0.896 93 L HN 0.220 nan 8.230 nan 0.000 0.432 94 L N -0.650 120.642 121.223 0.115 0.000 2.042 94 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 94 L C 2.365 179.359 176.870 0.207 0.000 1.076 94 L CA 1.526 56.435 54.840 0.115 0.000 0.749 94 L CB -0.971 41.151 42.059 0.104 0.000 0.893 94 L HN 0.184 nan 8.230 nan 0.000 0.432 95 L N -0.609 120.725 121.223 0.184 0.000 2.046 95 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 95 L C 2.167 179.170 176.870 0.221 0.000 1.077 95 L CA 1.756 56.703 54.840 0.178 0.000 0.747 95 L CB -0.859 41.275 42.059 0.125 0.000 0.896 95 L HN 0.255 nan 8.230 nan 0.000 0.432 96 D N -0.506 120.061 120.400 0.278 0.000 2.104 96 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 96 D C 2.318 178.899 176.300 0.468 0.000 0.994 96 D CA 1.670 55.927 54.000 0.428 0.000 0.830 96 D CB -0.158 40.967 40.800 0.541 0.000 0.959 96 D HN 0.368 nan 8.370 nan 0.000 0.452 97 L N 0.355 121.858 121.223 0.467 0.000 2.093 97 L HA -0.128 4.210 4.340 -0.002 0.000 0.208 97 L C 2.490 179.609 176.870 0.414 0.000 1.085 97 L CA 1.048 56.195 54.840 0.511 0.000 0.755 97 L CB -0.289 42.115 42.059 0.574 0.000 0.904 97 L HN -0.026 nan 8.230 nan 0.000 0.435 98 A N -0.159 122.919 122.820 0.430 0.000 1.968 98 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 98 A C 2.187 179.729 177.584 -0.071 0.000 1.169 98 A CA 1.068 53.157 52.037 0.087 0.000 0.638 98 A CB -0.480 18.659 19.000 0.232 0.000 0.812 98 A HN 0.364 nan 8.150 nan 0.000 0.446 99 L N -1.144 120.122 121.223 0.072 0.000 2.217 99 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 99 L C 2.388 179.352 176.870 0.156 0.000 1.107 99 L CA 0.307 55.167 54.840 0.034 0.000 0.783 99 L CB -0.377 41.626 42.059 -0.093 0.000 0.919 99 L HN 0.330 nan 8.230 nan 0.000 0.442 100 L N 0.031 121.397 121.223 0.238 0.000 2.056 100 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 100 L C 2.198 179.030 176.870 -0.062 0.000 1.078 100 L CA 1.712 56.646 54.840 0.158 0.000 0.749 100 L CB -0.197 41.926 42.059 0.107 0.000 0.901 100 L HN 0.206 nan 8.230 nan 0.000 0.433 101 V N -4.106 115.650 119.914 -0.263 0.000 3.647 101 V HA 0.268 4.387 4.120 -0.002 0.000 0.279 101 V C 0.665 176.564 176.094 -0.325 0.000 1.314 101 V CA 0.560 62.626 62.300 -0.389 0.000 1.125 101 V CB -0.524 30.864 31.823 -0.724 0.000 0.907 101 V HN 0.552 nan 8.190 nan 0.000 0.434 102 D N 0.352 120.603 120.400 -0.247 0.000 2.809 102 D HA -0.136 4.503 4.640 -0.002 0.000 0.234 102 D C 0.440 176.584 176.300 -0.260 0.000 1.111 102 D CA 0.766 54.649 54.000 -0.195 0.000 0.726 102 D CB -1.225 39.493 40.800 -0.137 0.000 1.089 102 D HN 1.220 nan 8.370 nan 0.000 0.436 103 A N 0.685 123.265 122.820 -0.400 0.000 2.555 103 A HA 0.255 4.574 4.320 -0.002 0.000 0.233 103 A C 0.576 178.044 177.584 -0.193 0.000 1.060 103 A CA 0.640 52.413 52.037 -0.441 0.000 0.759 103 A CB 0.359 18.982 19.000 -0.627 0.000 0.995 103 A HN 0.367 nan 8.150 nan 0.000 0.506 104 D N 0.845 121.171 120.400 -0.124 0.000 2.313 104 D HA 0.093 4.732 4.640 -0.002 0.000 0.247 104 D C 1.129 177.423 176.300 -0.011 0.000 1.094 104 D CA -0.098 53.871 54.000 -0.053 0.000 0.925 104 D CB 0.978 41.761 40.800 -0.028 0.000 1.188 104 D HN 0.744 nan 8.370 nan 0.000 0.430 105 Q N 1.640 121.439 119.800 -0.002 0.000 2.096 105 Q HA -0.198 4.141 4.340 -0.002 0.000 0.208 105 Q C 1.936 177.961 176.000 0.042 0.000 0.993 105 Q CA 2.248 58.062 55.803 0.018 0.000 0.862 105 Q CB -0.389 28.356 28.738 0.013 0.000 0.915 105 Q HN 0.739 nan 8.270 nan 0.000 0.416 106 G N -0.941 107.884 108.800 0.042 0.000 2.442 106 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 106 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 106 G C 1.332 176.289 174.900 0.095 0.000 1.141 106 G CA 1.306 46.443 45.100 0.061 0.000 0.763 106 G HN 0.404 nan 8.290 nan 0.000 0.554 107 T N 1.286 115.902 114.554 0.102 0.000 2.708 107 T HA -0.039 4.310 4.350 -0.002 0.000 0.266 107 T C 2.385 177.203 174.700 0.196 0.000 1.037 107 T CA 1.003 63.203 62.100 0.166 0.000 1.146 107 T CB -0.146 68.826 68.868 0.174 0.000 0.865 107 T HN 0.265 nan 8.240 nan 0.000 0.435 108 I N 0.643 121.309 120.570 0.159 0.000 2.226 108 I HA -0.107 4.062 4.170 -0.002 0.000 0.245 108 I C 2.416 178.613 176.117 0.134 0.000 1.100 108 I CA 0.973 62.370 61.300 0.161 0.000 1.374 108 I CB -0.357 37.710 38.000 0.113 0.000 1.057 108 I HN 0.199 nan 8.210 nan 0.000 0.413 109 L N 0.765 122.054 121.223 0.109 0.000 1.994 109 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 109 L C 2.790 179.728 176.870 0.115 0.000 1.071 109 L CA 1.822 56.719 54.840 0.096 0.000 0.745 109 L CB -0.376 41.727 42.059 0.074 0.000 0.892 109 L HN 0.247 nan 8.230 nan 0.000 0.431 110 A N -0.373 122.531 122.820 0.139 0.000 1.972 110 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 110 A C 2.152 179.884 177.584 0.247 0.000 1.169 110 A CA 1.373 53.519 52.037 0.182 0.000 0.635 110 A CB -0.581 18.556 19.000 0.228 0.000 0.810 110 A HN 0.492 nan 8.150 nan 0.000 0.446 111 L N -0.823 120.524 121.223 0.207 0.000 2.109 111 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 111 L C 2.466 179.428 176.870 0.154 0.000 1.086 111 L CA 0.777 55.717 54.840 0.166 0.000 0.760 111 L CB -0.283 41.830 42.059 0.089 0.000 0.910 111 L HN 0.248 nan 8.230 nan 0.000 0.437 112 V N -0.234 119.763 119.914 0.138 0.000 2.453 112 V HA -0.153 3.966 4.120 -0.002 0.000 0.247 112 V C 2.554 178.709 176.094 0.103 0.000 1.048 112 V CA 1.847 64.218 62.300 0.119 0.000 1.049 112 V CB -1.064 30.823 31.823 0.108 0.000 0.672 112 V HN 0.550 nan 8.190 nan 0.000 0.457 113 G N -0.264 108.597 108.800 0.101 0.000 2.402 113 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.216 113 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.216 113 G C 1.784 176.730 174.900 0.078 0.000 1.162 113 G CA 0.986 46.131 45.100 0.075 0.000 0.777 113 G HN 0.582 nan 8.290 nan 0.000 0.539 114 A N 0.762 123.656 122.820 0.123 0.000 1.902 114 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 114 A C 2.112 179.772 177.584 0.126 0.000 1.181 114 A CA 2.082 54.206 52.037 0.145 0.000 0.623 114 A CB -0.572 18.632 19.000 0.340 0.000 0.818 114 A HN 0.355 nan 8.150 nan 0.000 0.443 115 D N -0.405 120.075 120.400 0.134 0.000 2.144 115 D HA -0.104 4.535 4.640 -0.002 0.000 0.199 115 D C 2.032 178.367 176.300 0.058 0.000 0.984 115 D CA 1.475 55.543 54.000 0.113 0.000 0.834 115 D CB -0.312 40.567 40.800 0.131 0.000 0.955 115 D HN 0.371 nan 8.370 nan 0.000 0.465 116 G N 1.123 109.954 108.800 0.051 0.000 2.433 116 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 116 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 116 G C 1.974 176.886 174.900 0.020 0.000 1.186 116 G CA 0.626 45.739 45.100 0.022 0.000 0.779 116 G HN 0.325 nan 8.290 nan 0.000 0.543 117 I N 0.459 121.047 120.570 0.030 0.000 2.127 117 I HA -0.253 3.916 4.170 -0.002 0.000 0.241 117 I C 2.813 178.950 176.117 0.034 0.000 1.075 117 I CA 1.649 62.968 61.300 0.030 0.000 1.334 117 I CB -0.286 37.729 38.000 0.025 0.000 1.040 117 I HN 0.240 nan 8.210 nan 0.000 0.405 118 M N 0.835 120.454 119.600 0.032 0.000 2.089 118 M HA -0.272 4.207 4.480 -0.002 0.000 0.257 118 M C 2.189 178.511 176.300 0.037 0.000 1.071 118 M CA 2.140 57.450 55.300 0.016 0.000 1.096 118 M CB -0.044 32.563 32.600 0.012 0.000 1.330 118 M HN 0.126 nan 8.290 nan 0.000 0.403 119 I N -0.104 120.499 120.570 0.055 0.000 2.500 119 I HA -0.063 4.106 4.170 -0.002 0.000 0.252 119 I C 2.620 178.804 176.117 0.113 0.000 1.142 119 I CA 1.307 62.692 61.300 0.141 0.000 1.451 119 I CB -2.230 35.832 38.000 0.103 0.000 1.093 119 I HN 0.432 nan 8.210 nan 0.000 0.430 120 G N 1.567 110.382 108.800 0.025 0.000 2.464 120 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.214 120 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.214 120 G C 1.733 176.575 174.900 -0.096 0.000 1.218 120 G CA 1.782 46.855 45.100 -0.045 0.000 0.794 120 G HN 0.434 nan 8.290 nan 0.000 0.542 121 T N -0.499 114.045 114.554 -0.018 0.000 2.759 121 T HA -0.001 4.348 4.350 -0.002 0.000 0.269 121 T C 2.436 177.139 174.700 0.004 0.000 1.042 121 T CA 1.745 63.870 62.100 0.041 0.000 1.140 121 T CB -0.874 68.179 68.868 0.309 0.000 0.864 121 T HN 0.318 nan 8.240 nan 0.000 0.455 122 G N 1.727 110.546 108.800 0.032 0.000 2.491 122 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.218 122 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.218 122 G C 1.459 176.339 174.900 -0.034 0.000 1.180 122 G CA 1.104 46.254 45.100 0.083 0.000 0.774 122 G HN 0.497 nan 8.290 nan 0.000 0.562 123 L N 0.718 121.741 121.223 -0.332 0.000 2.056 123 L HA 0.022 4.361 4.340 -0.002 0.000 0.207 123 L C 2.941 179.558 176.870 -0.421 0.000 1.078 123 L CA 1.394 55.785 54.840 -0.749 0.000 0.749 123 L CB -0.506 41.180 42.059 -0.622 0.000 0.901 123 L HN 0.082 nan 8.230 nan 0.000 0.433 124 V N 0.213 119.874 119.914 -0.422 0.000 2.392 124 V HA -0.241 3.878 4.120 -0.002 0.000 0.249 124 V C 2.576 178.361 176.094 -0.515 0.000 1.059 124 V CA 1.809 63.752 62.300 -0.595 0.000 1.051 124 V CB -1.638 29.558 31.823 -1.046 0.000 0.658 124 V HN 0.652 nan 8.190 nan 0.000 0.455 125 G N -0.544 108.106 108.800 -0.249 0.000 2.394 125 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.215 125 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.215 125 G C 1.672 176.721 174.900 0.248 0.000 1.165 125 G CA 0.787 45.978 45.100 0.151 0.000 0.784 125 G HN 0.613 nan 8.290 nan 0.000 0.535 126 A N -0.004 122.976 122.820 0.266 0.000 2.121 126 A HA 0.291 4.610 4.320 -0.002 0.000 0.218 126 A C 2.142 179.730 177.584 0.007 0.000 1.154 126 A CA 0.704 52.864 52.037 0.205 0.000 0.679 126 A CB -0.169 18.957 19.000 0.209 0.000 0.795 126 A HN 0.369 nan 8.150 nan 0.000 0.458 127 L N -0.963 120.219 121.223 -0.069 0.000 2.616 127 L HA 0.082 4.421 4.340 -0.002 0.000 0.229 127 L C 0.365 177.205 176.870 -0.052 0.000 1.110 127 L CA -0.161 54.633 54.840 -0.078 0.000 0.884 127 L CB -0.055 41.910 42.059 -0.156 0.000 1.115 127 L HN 0.085 nan 8.230 nan 0.000 0.481 128 T N 0.665 115.190 114.554 -0.048 0.000 2.940 128 T HA 0.016 4.365 4.350 -0.002 0.000 0.309 128 T C 1.189 175.903 174.700 0.023 0.000 1.056 128 T CA 0.256 62.369 62.100 0.021 0.000 1.137 128 T CB 1.175 70.129 68.868 0.143 0.000 0.976 128 T HN 0.195 nan 8.240 nan 0.000 0.547 129 K N 1.269 121.720 120.400 0.085 0.000 2.284 129 K HA 0.130 4.449 4.320 -0.002 0.000 0.198 129 K C 0.366 177.036 176.600 0.117 0.000 1.048 129 K CA 0.227 56.582 56.287 0.113 0.000 0.987 129 K CB 0.450 33.009 32.500 0.099 0.000 0.800 129 K HN 0.305 nan 8.250 nan 0.000 0.486 130 V N 2.895 122.882 119.914 0.121 0.000 2.427 130 V HA -0.063 4.056 4.120 -0.002 0.000 0.268 130 V C 0.943 177.081 176.094 0.074 0.000 1.046 130 V CA -0.086 62.248 62.300 0.056 0.000 0.970 130 V CB 0.265 32.038 31.823 -0.083 0.000 1.001 130 V HN 0.202 nan 8.190 nan 0.000 0.476 131 Y N 4.747 125.031 120.300 -0.026 0.000 2.114 131 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 131 Y C 2.695 178.614 175.900 0.031 0.000 1.165 131 Y CA 2.162 60.238 58.100 -0.039 0.000 1.148 131 Y CB -0.475 38.058 38.460 0.122 0.000 0.972 131 Y HN 0.767 nan 8.280 nan 0.000 0.504 132 S N -1.011 114.817 115.700 0.213 0.000 2.382 132 S HA -0.225 4.244 4.470 -0.002 0.000 0.228 132 S C 1.888 176.682 174.600 0.324 0.000 1.027 132 S CA 1.382 59.710 58.200 0.213 0.000 0.991 132 S CB -1.168 62.024 63.200 -0.015 0.000 0.823 132 S HN 0.417 nan 8.310 nan 0.000 0.469 133 Y N 2.399 122.824 120.300 0.209 0.000 2.421 133 Y HA 0.189 4.738 4.550 -0.002 0.000 0.292 133 Y C 2.569 178.612 175.900 0.239 0.000 1.136 133 Y CA -0.070 58.134 58.100 0.173 0.000 1.255 133 Y CB -0.722 37.848 38.460 0.184 0.000 0.991 133 Y HN 0.281 nan 8.280 nan 0.000 0.552 134 R N -0.961 119.722 120.500 0.304 0.000 2.105 134 R HA -0.179 4.160 4.340 -0.002 0.000 0.239 134 R C 1.763 178.178 176.300 0.191 0.000 1.135 134 R CA 1.756 57.960 56.100 0.172 0.000 0.967 134 R CB -0.640 29.515 30.300 -0.241 0.000 0.861 134 R HN 0.258 nan 8.270 nan 0.000 0.442 135 F N -0.353 119.825 119.950 0.380 0.000 2.456 135 F HA -0.051 4.475 4.527 -0.002 0.000 0.298 135 F C 2.198 178.190 175.800 0.320 0.000 1.104 135 F CA 0.432 58.644 58.000 0.353 0.000 1.435 135 F CB -0.251 38.870 39.000 0.203 0.000 1.078 135 F HN -0.226 nan 8.300 nan 0.000 0.546 136 V N -1.578 118.532 119.914 0.327 0.000 2.453 136 V HA -0.259 3.859 4.120 -0.002 0.000 0.247 136 V C 1.958 177.995 176.094 -0.096 0.000 1.048 136 V CA 1.462 63.795 62.300 0.055 0.000 1.049 136 V CB -0.666 31.081 31.823 -0.127 0.000 0.672 136 V HN 0.398 nan 8.190 nan 0.000 0.457 137 W N -1.176 120.201 121.300 0.128 0.000 2.409 137 W HA -0.139 4.520 4.660 -0.002 0.000 0.299 137 W C 2.427 178.936 176.519 -0.017 0.000 1.203 137 W CA 0.987 58.354 57.345 0.037 0.000 1.298 137 W CB -0.525 28.955 29.460 0.034 0.000 1.127 137 W HN 0.368 nan 8.180 nan 0.000 0.528 138 W N 1.363 122.661 121.300 -0.003 0.000 2.338 138 W HA -0.248 4.411 4.660 -0.002 0.000 0.304 138 W C 2.294 178.748 176.519 -0.109 0.000 1.212 138 W CA 2.952 60.121 57.345 -0.293 0.000 1.264 138 W CB -0.700 28.491 29.460 -0.448 0.000 1.142 138 W HN -0.128 nan 8.180 nan 0.000 0.512 139 A N 0.613 123.445 122.820 0.020 0.000 1.883 139 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 139 A C 2.050 179.475 177.584 -0.265 0.000 1.186 139 A CA 2.230 54.149 52.037 -0.197 0.000 0.624 139 A CB -1.057 17.987 19.000 0.073 0.000 0.822 139 A HN 0.418 nan 8.150 nan 0.000 0.444 140 I N -0.857 119.624 120.570 -0.150 0.000 2.252 140 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 140 I C 2.796 178.839 176.117 -0.124 0.000 1.102 140 I CA 1.427 62.657 61.300 -0.117 0.000 1.385 140 I CB -0.390 37.571 38.000 -0.065 0.000 1.064 140 I HN 0.412 nan 8.210 nan 0.000 0.414 141 S N 0.426 116.042 115.700 -0.141 0.000 2.370 141 S HA -0.195 4.274 4.470 -0.002 0.000 0.226 141 S C 2.054 176.513 174.600 -0.234 0.000 1.033 141 S CA 2.330 60.438 58.200 -0.153 0.000 1.011 141 S CB -0.345 62.751 63.200 -0.173 0.000 0.852 141 S HN 0.444 nan 8.310 nan 0.000 0.457 142 T N 1.767 116.059 114.554 -0.436 0.000 2.821 142 T HA 0.117 4.466 4.350 -0.002 0.000 0.267 142 T C 2.077 176.649 174.700 -0.213 0.000 1.046 142 T CA 1.124 62.977 62.100 -0.412 0.000 1.139 142 T CB -0.601 67.815 68.868 -0.754 0.000 0.871 142 T HN 0.514 nan 8.240 nan 0.000 0.454 143 A N 1.454 124.159 122.820 -0.192 0.000 1.933 143 A HA 0.197 4.516 4.320 -0.002 0.000 0.218 143 A C 2.616 180.189 177.584 -0.019 0.000 1.175 143 A CA 1.669 53.649 52.037 -0.095 0.000 0.628 143 A CB -0.971 17.970 19.000 -0.100 0.000 0.814 143 A HN 0.498 nan 8.150 nan 0.000 0.444 144 A N -0.570 122.238 122.820 -0.020 0.000 1.898 144 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 144 A C 2.257 179.918 177.584 0.128 0.000 1.181 144 A CA 1.775 53.846 52.037 0.056 0.000 0.620 144 A CB -0.520 18.498 19.000 0.030 0.000 0.819 144 A HN 0.616 nan 8.150 nan 0.000 0.442 145 M N -0.467 119.174 119.600 0.068 0.000 2.159 145 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 145 M C 1.741 178.106 176.300 0.109 0.000 1.063 145 M CA 1.588 56.956 55.300 0.114 0.000 1.110 145 M CB -0.271 32.377 32.600 0.080 0.000 1.374 145 M HN 0.401 nan 8.290 nan 0.000 0.411 146 L N -0.785 120.485 121.223 0.079 0.000 2.201 146 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 146 L C 2.504 179.453 176.870 0.132 0.000 1.105 146 L CA 1.002 55.894 54.840 0.087 0.000 0.775 146 L CB -0.942 41.150 42.059 0.055 0.000 0.913 146 L HN 0.382 nan 8.230 nan 0.000 0.440 147 Y N 0.955 121.276 120.300 0.034 0.000 2.163 147 Y HA -0.227 4.322 4.550 -0.002 0.000 0.288 147 Y C 2.315 178.267 175.900 0.086 0.000 1.136 147 Y CA 1.367 59.491 58.100 0.040 0.000 1.147 147 Y CB -0.235 38.225 38.460 0.000 0.000 0.987 147 Y HN -0.009 nan 8.280 nan 0.000 0.509 148 I N -0.130 120.378 120.570 -0.103 0.000 2.179 148 I HA -0.348 3.821 4.170 -0.002 0.000 0.242 148 I C 2.368 178.345 176.117 -0.234 0.000 1.088 148 I CA 1.497 62.671 61.300 -0.211 0.000 1.357 148 I CB -0.473 37.515 38.000 -0.019 0.000 1.051 148 I HN 0.243 nan 8.210 nan 0.000 0.409 149 L N -0.864 120.292 121.223 -0.111 0.000 2.093 149 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 149 L C 2.647 179.526 176.870 0.016 0.000 1.085 149 L CA 1.422 56.205 54.840 -0.095 0.000 0.755 149 L CB -0.770 41.267 42.059 -0.035 0.000 0.904 149 L HN 0.266 nan 8.230 nan 0.000 0.435 150 Y N 0.236 120.518 120.300 -0.029 0.000 2.181 150 Y HA -0.230 4.319 4.550 -0.002 0.000 0.288 150 Y C 2.437 178.416 175.900 0.132 0.000 1.146 150 Y CA 1.556 59.734 58.100 0.130 0.000 1.164 150 Y CB -0.071 38.419 38.460 0.051 0.000 0.982 150 Y HN -0.180 nan 8.280 nan 0.000 0.515 151 V N -0.281 119.659 119.914 0.044 0.000 2.307 151 V HA -0.295 3.824 4.120 -0.002 0.000 0.245 151 V C 2.265 178.276 176.094 -0.139 0.000 1.045 151 V CA 1.660 63.921 62.300 -0.064 0.000 1.024 151 V CB -0.742 30.892 31.823 -0.316 0.000 0.651 151 V HN 0.346 nan 8.190 nan 0.000 0.449 152 L N -1.200 119.841 121.223 -0.303 0.000 2.079 152 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 152 L C 2.058 178.952 176.870 0.041 0.000 1.081 152 L CA 2.017 56.672 54.840 -0.309 0.000 0.752 152 L CB -0.869 40.995 42.059 -0.325 0.000 0.896 152 L HN 0.374 nan 8.230 nan 0.000 0.433 153 F N -2.350 117.512 119.950 -0.147 0.000 2.317 153 F HA -0.094 4.432 4.527 -0.002 0.000 0.293 153 F C 1.939 177.509 175.800 -0.384 0.000 1.085 153 F CA 0.918 58.769 58.000 -0.247 0.000 1.390 153 F CB 0.077 38.876 39.000 -0.334 0.000 1.077 153 F HN -0.028 nan 8.300 nan 0.000 0.517 154 F N -0.811 119.032 119.950 -0.178 0.000 2.559 154 F HA 0.269 4.795 4.527 -0.002 0.000 0.286 154 F C 2.299 178.047 175.800 -0.086 0.000 1.108 154 F CA 0.846 58.704 58.000 -0.237 0.000 1.436 154 F CB -0.752 37.971 39.000 -0.462 0.000 1.130 154 F HN -0.062 nan 8.300 nan 0.000 0.584 155 G N -0.375 108.529 108.800 0.173 0.000 2.557 155 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.213 155 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.213 155 G C 1.447 176.475 174.900 0.213 0.000 1.221 155 G CA 0.274 45.502 45.100 0.212 0.000 0.832 155 G HN 0.071 nan 8.290 nan 0.000 0.556 156 F N 2.021 121.929 119.950 -0.069 0.000 2.063 156 F HA -0.131 4.395 4.527 -0.002 0.000 0.298 156 F C 3.177 178.823 175.800 -0.257 0.000 1.109 156 F CA 1.735 59.607 58.000 -0.214 0.000 1.212 156 F CB -1.203 37.689 39.000 -0.180 0.000 0.973 156 F HN 0.066 nan 8.300 nan 0.000 0.480 157 T N -1.401 113.290 114.554 0.228 0.000 2.778 157 T HA -0.234 4.115 4.350 -0.002 0.000 0.269 157 T C 2.298 176.986 174.700 -0.021 0.000 1.050 157 T CA 1.612 63.835 62.100 0.205 0.000 1.137 157 T CB -0.562 68.251 68.868 -0.092 0.000 0.860 157 T HN 0.268 nan 8.240 nan 0.000 0.468 158 S N 0.248 115.915 115.700 -0.055 0.000 2.387 158 S HA 0.002 4.471 4.470 -0.002 0.000 0.226 158 S C 2.008 176.560 174.600 -0.079 0.000 1.026 158 S CA 1.004 59.168 58.200 -0.060 0.000 0.972 158 S CB -0.129 63.057 63.200 -0.024 0.000 0.814 158 S HN 0.419 nan 8.310 nan 0.000 0.477 159 K N 0.257 120.582 120.400 -0.126 0.000 2.305 159 K HA 0.238 4.557 4.320 -0.002 0.000 0.199 159 K C 1.713 178.194 176.600 -0.198 0.000 1.047 159 K CA 0.666 56.850 56.287 -0.171 0.000 0.976 159 K CB -0.182 32.171 32.500 -0.245 0.000 0.765 159 K HN 0.376 nan 8.250 nan 0.000 0.474 160 A N 0.854 123.536 122.820 -0.230 0.000 2.239 160 A HA -0.047 4.272 4.320 -0.002 0.000 0.209 160 A C 1.140 178.674 177.584 -0.083 0.000 1.171 160 A CA 0.840 52.758 52.037 -0.198 0.000 0.768 160 A CB -0.059 18.820 19.000 -0.201 0.000 0.790 160 A HN 0.186 nan 8.150 nan 0.000 0.478 161 E N -0.019 120.136 120.200 -0.075 0.000 2.478 161 E HA -0.028 4.321 4.350 -0.002 0.000 0.194 161 E C 1.624 178.195 176.600 -0.049 0.000 1.045 161 E CA 0.940 57.311 56.400 -0.049 0.000 0.868 161 E CB -0.052 29.620 29.700 -0.046 0.000 0.885 161 E HN 0.721 nan 8.360 nan 0.000 0.505 162 S N -0.787 114.875 115.700 -0.062 0.000 2.556 162 S HA 0.172 4.641 4.470 -0.002 0.000 0.216 162 S C 1.075 175.646 174.600 -0.048 0.000 0.970 162 S CA -0.240 57.929 58.200 -0.053 0.000 0.912 162 S CB 0.207 63.370 63.200 -0.060 0.000 0.790 162 S HN -0.072 nan 8.310 nan 0.000 0.504 163 M N 1.700 121.268 119.600 -0.052 0.000 2.336 163 M HA 0.507 4.986 4.480 -0.002 0.000 0.256 163 M C 0.553 176.837 176.300 -0.027 0.000 1.176 163 M CA -0.426 54.849 55.300 -0.041 0.000 0.948 163 M CB 0.134 32.704 32.600 -0.050 0.000 1.393 163 M HN 0.048 nan 8.290 nan 0.000 0.528 164 R N 1.538 122.027 120.500 -0.019 0.000 2.531 164 R HA 0.250 4.589 4.340 -0.002 0.000 0.273 164 R C -1.533 174.758 176.300 -0.014 0.000 1.070 164 R CA -1.552 54.539 56.100 -0.015 0.000 1.112 164 R CB -0.065 30.228 30.300 -0.012 0.000 1.049 164 R HN 0.373 nan 8.270 nan 0.000 0.508 165 P HA -0.230 nan 4.420 nan 0.000 0.217 165 P C 0.870 178.161 177.300 -0.016 0.000 1.148 165 P CA 1.355 64.445 63.100 -0.015 0.000 0.834 165 P CB 0.455 32.144 31.700 -0.018 0.000 0.783 166 E N 0.559 120.749 120.200 -0.018 0.000 2.106 166 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 166 E C 1.868 178.455 176.600 -0.021 0.000 0.984 166 E CA 1.167 57.553 56.400 -0.022 0.000 0.806 166 E CB -1.219 28.466 29.700 -0.024 0.000 0.750 166 E HN 0.055 nan 8.360 nan 0.000 0.458 167 V N 0.793 120.699 119.914 -0.013 0.000 2.407 167 V HA -0.057 4.062 4.120 -0.002 0.000 0.245 167 V C 2.440 178.552 176.094 0.030 0.000 1.041 167 V CA 1.494 63.789 62.300 -0.008 0.000 1.040 167 V CB -0.934 30.882 31.823 -0.012 0.000 0.671 167 V HN 0.412 nan 8.190 nan 0.000 0.455 168 A N 1.168 124.004 122.820 0.028 0.000 1.902 168 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 168 A C 2.522 180.146 177.584 0.066 0.000 1.181 168 A CA 2.304 54.382 52.037 0.069 0.000 0.623 168 A CB -0.765 18.250 19.000 0.026 0.000 0.818 168 A HN 0.669 nan 8.150 nan 0.000 0.443 169 S N -1.313 114.393 115.700 0.009 0.000 2.428 169 S HA -0.098 4.371 4.470 -0.002 0.000 0.230 169 S C 1.735 176.306 174.600 -0.049 0.000 1.014 169 S CA 1.679 59.864 58.200 -0.026 0.000 0.957 169 S CB -0.832 62.348 63.200 -0.033 0.000 0.784 169 S HN 0.469 nan 8.310 nan 0.000 0.499 170 T N 1.744 116.276 114.554 -0.037 0.000 2.851 170 T HA 0.121 4.470 4.350 -0.002 0.000 0.262 170 T C 1.244 175.894 174.700 -0.084 0.000 1.043 170 T CA 1.049 63.101 62.100 -0.079 0.000 1.140 170 T CB -0.470 68.342 68.868 -0.094 0.000 0.872 170 T HN 0.477 nan 8.240 nan 0.000 0.446 171 F N 3.650 123.529 119.950 -0.118 0.000 2.102 171 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 171 F C 2.253 178.007 175.800 -0.077 0.000 1.105 171 F CA 1.386 59.332 58.000 -0.090 0.000 1.239 171 F CB -0.481 38.488 39.000 -0.050 0.000 0.991 171 F HN 0.092 nan 8.300 nan 0.000 0.474 172 K N 0.299 120.455 120.400 -0.407 0.000 2.059 172 K HA -0.196 4.123 4.320 -0.002 0.000 0.212 172 K C 1.840 178.212 176.600 -0.380 0.000 1.050 172 K CA 2.397 58.416 56.287 -0.447 0.000 0.927 172 K CB -1.462 30.921 32.500 -0.195 0.000 0.714 172 K HN 0.282 nan 8.250 nan 0.000 0.447 173 V N 2.126 121.885 119.914 -0.259 0.000 2.287 173 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 173 V C 2.549 178.509 176.094 -0.223 0.000 1.053 173 V CA 1.799 63.981 62.300 -0.197 0.000 1.027 173 V CB -0.501 31.229 31.823 -0.155 0.000 0.646 173 V HN 0.318 nan 8.190 nan 0.000 0.447 174 L N -0.457 120.587 121.223 -0.297 0.000 2.093 174 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 174 L C 2.741 179.492 176.870 -0.197 0.000 1.085 174 L CA 1.645 56.310 54.840 -0.291 0.000 0.755 174 L CB -0.651 41.152 42.059 -0.426 0.000 0.904 174 L HN 0.282 nan 8.230 nan 0.000 0.435 175 R N 0.813 121.051 120.500 -0.436 0.000 2.075 175 R HA -0.153 4.186 4.340 -0.002 0.000 0.232 175 R C 1.874 178.035 176.300 -0.232 0.000 1.126 175 R CA 1.836 57.674 56.100 -0.436 0.000 0.963 175 R CB -0.237 29.546 30.300 -0.862 0.000 0.858 175 R HN 0.506 nan 8.270 nan 0.000 0.435 176 N N -0.399 118.178 118.700 -0.205 0.000 2.106 176 N HA -0.127 4.612 4.740 -0.002 0.000 0.188 176 N C 1.791 177.269 175.510 -0.053 0.000 1.029 176 N CA 1.214 54.202 53.050 -0.104 0.000 0.848 176 N CB 0.065 38.498 38.487 -0.091 0.000 1.007 176 N HN 0.002 nan 8.380 nan 0.000 0.423 177 V N 1.109 121.004 119.914 -0.033 0.000 2.490 177 V HA -0.203 3.916 4.120 -0.002 0.000 0.250 177 V C 2.117 178.274 176.094 0.104 0.000 1.061 177 V CA 1.673 64.003 62.300 0.050 0.000 1.064 177 V CB -0.701 31.173 31.823 0.084 0.000 0.670 177 V HN 0.403 nan 8.190 nan 0.000 0.461 178 T N -0.322 114.262 114.554 0.049 0.000 2.812 178 T HA -0.123 4.226 4.350 -0.002 0.000 0.264 178 T C 1.976 176.598 174.700 -0.130 0.000 1.042 178 T CA 1.445 63.506 62.100 -0.066 0.000 1.140 178 T CB -0.146 68.541 68.868 -0.300 0.000 0.870 178 T HN 0.275 nan 8.240 nan 0.000 0.445 179 V N 1.427 121.270 119.914 -0.119 0.000 2.343 179 V HA -0.145 3.974 4.120 -0.002 0.000 0.247 179 V C 2.657 178.768 176.094 0.027 0.000 1.051 179 V CA 1.364 63.618 62.300 -0.077 0.000 1.036 179 V CB -0.606 31.158 31.823 -0.098 0.000 0.654 179 V HN 0.319 nan 8.190 nan 0.000 0.451 180 V N -0.495 119.445 119.914 0.042 0.000 2.358 180 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 180 V C 2.195 178.371 176.094 0.136 0.000 1.047 180 V CA 1.740 64.080 62.300 0.067 0.000 1.035 180 V CB -0.452 31.397 31.823 0.044 0.000 0.658 180 V HN 0.419 nan 8.190 nan 0.000 0.452 181 L N -1.959 119.395 121.223 0.218 0.000 2.049 181 L HA -0.093 4.246 4.340 -0.002 0.000 0.203 181 L C 2.489 179.650 176.870 0.485 0.000 1.074 181 L CA 1.567 56.595 54.840 0.314 0.000 0.749 181 L CB -0.560 41.732 42.059 0.388 0.000 0.907 181 L HN 0.359 nan 8.230 nan 0.000 0.439 182 W N 0.457 121.865 121.300 0.180 0.000 2.338 182 W HA -0.154 4.505 4.660 -0.001 0.000 0.304 182 W C 2.890 179.516 176.519 0.178 0.000 1.212 182 W CA 1.116 58.555 57.345 0.157 0.000 1.264 182 W CB -1.095 28.356 29.460 -0.015 0.000 1.142 182 W HN 0.025 nan 8.180 nan 0.000 0.512 183 S N -0.030 115.872 115.700 0.336 0.000 2.419 183 S HA -0.165 4.304 4.470 -0.002 0.000 0.235 183 S C 1.980 176.701 174.600 0.201 0.000 1.019 183 S CA 1.366 59.692 58.200 0.211 0.000 0.982 183 S CB -0.649 62.628 63.200 0.128 0.000 0.789 183 S HN 0.270 nan 8.310 nan 0.000 0.490 184 A N 0.107 123.044 122.820 0.195 0.000 1.970 184 A HA 0.033 4.352 4.320 -0.002 0.000 0.216 184 A C 1.741 179.391 177.584 0.110 0.000 1.170 184 A CA 0.801 52.895 52.037 0.095 0.000 0.645 184 A CB -0.726 18.262 19.000 -0.019 0.000 0.816 184 A HN 0.506 nan 8.150 nan 0.000 0.447 185 Y N 0.806 121.176 120.300 0.118 0.000 2.128 185 Y HA -0.148 4.401 4.550 -0.002 0.000 0.284 185 Y C -0.025 176.071 175.900 0.327 0.000 1.154 185 Y CA 2.202 60.420 58.100 0.196 0.000 1.149 185 Y CB -1.290 37.143 38.460 -0.046 0.000 0.976 185 Y HN 0.351 nan 8.280 nan 0.000 0.505 186 P HA -0.112 nan 4.420 nan 0.000 0.220 186 P C 1.614 179.328 177.300 0.691 0.000 1.148 186 P CA 1.467 64.908 63.100 0.569 0.000 0.803 186 P CB 0.039 31.925 31.700 0.311 0.000 0.782 187 V N 0.177 120.348 119.914 0.428 0.000 2.379 187 V HA -0.149 3.970 4.120 -0.002 0.000 0.245 187 V C 2.830 179.061 176.094 0.227 0.000 1.044 187 V CA 1.436 63.917 62.300 0.302 0.000 1.036 187 V CB -1.042 30.888 31.823 0.178 0.000 0.664 187 V HN -0.068 nan 8.190 nan 0.000 0.453 188 V N -1.170 118.837 119.914 0.154 0.000 2.343 188 V HA -0.293 3.826 4.120 -0.002 0.000 0.247 188 V C 2.005 178.202 176.094 0.173 0.000 1.051 188 V CA 2.292 64.578 62.300 -0.023 0.000 1.036 188 V CB -0.790 30.756 31.823 -0.461 0.000 0.654 188 V HN 0.756 nan 8.190 nan 0.000 0.451 189 W N 0.088 121.544 121.300 0.259 0.000 2.358 189 W HA -0.208 4.451 4.660 -0.002 0.000 0.303 189 W C 2.222 178.839 176.519 0.162 0.000 1.208 189 W CA 1.567 59.130 57.345 0.364 0.000 1.274 189 W CB -0.153 29.642 29.460 0.557 0.000 1.138 189 W HN 0.178 nan 8.180 nan 0.000 0.515 190 L N 1.251 122.781 121.223 0.511 0.000 2.083 190 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 190 L C 2.137 179.094 176.870 0.145 0.000 1.083 190 L CA 2.134 57.099 54.840 0.209 0.000 0.752 190 L CB -0.834 41.191 42.059 -0.057 0.000 0.899 190 L HN 0.302 nan 8.230 nan 0.000 0.433 191 I N -4.042 116.593 120.570 0.108 0.000 3.956 191 I HA 0.399 4.568 4.170 -0.002 0.000 0.333 191 I C 1.055 177.197 176.117 0.043 0.000 1.302 191 I CA 0.082 61.420 61.300 0.064 0.000 1.122 191 I CB -0.586 37.435 38.000 0.035 0.000 1.013 191 I HN 0.087 nan 8.210 nan 0.000 0.405 192 G N 0.789 109.607 108.800 0.030 0.000 2.782 192 G HA2 0.248 4.207 3.960 -0.002 0.000 0.201 192 G HA3 0.248 4.207 3.960 -0.002 0.000 0.201 192 G C 0.493 175.388 174.900 -0.008 0.000 1.374 192 G CA 0.120 45.221 45.100 0.002 0.000 1.039 192 G HN 0.126 nan 8.290 nan 0.000 0.576 193 S N -0.092 115.603 115.700 -0.008 0.000 2.399 193 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 193 S C 2.035 176.599 174.600 -0.060 0.000 1.022 193 S CA 1.697 59.894 58.200 -0.005 0.000 0.983 193 S CB -0.157 63.062 63.200 0.031 0.000 0.803 193 S HN 0.565 nan 8.310 nan 0.000 0.480 194 E N 0.563 120.568 120.200 -0.324 0.000 2.435 194 E HA 0.198 4.547 4.350 -0.002 0.000 0.195 194 E C 1.379 177.397 176.600 -0.969 0.000 1.029 194 E CA 0.501 56.462 56.400 -0.732 0.000 0.865 194 E CB -0.125 28.713 29.700 -1.436 0.000 0.833 194 E HN 0.469 nan 8.360 nan 0.000 0.510 195 G N -0.157 108.342 108.800 -0.503 0.000 3.306 195 G HA2 0.380 4.339 3.960 -0.002 0.000 0.202 195 G HA3 0.380 4.339 3.960 -0.002 0.000 0.202 195 G C 1.002 176.095 174.900 0.321 0.000 1.673 195 G CA 0.006 45.030 45.100 -0.127 0.000 0.776 195 G HN 0.157 nan 8.290 nan 0.000 0.740 196 A N -0.656 122.372 122.820 0.346 0.000 2.172 196 A HA 0.382 4.701 4.320 -0.002 0.000 0.216 196 A C 2.002 179.736 177.584 0.250 0.000 1.154 196 A CA 1.719 53.950 52.037 0.324 0.000 0.701 196 A CB -0.953 18.142 19.000 0.158 0.000 0.789 196 A HN 2.257 nan 8.150 nan 0.000 0.465 197 G N -0.885 108.019 108.800 0.173 0.000 2.249 197 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.273 197 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.273 197 G C 0.634 175.580 174.900 0.076 0.000 1.036 197 G CA 0.671 45.837 45.100 0.111 0.000 0.824 197 G HN 0.484 nan 8.290 nan 0.000 0.504 198 I N -0.909 119.700 120.570 0.064 0.000 2.385 198 I HA 0.030 4.199 4.170 -0.002 0.000 0.244 198 I C 1.424 177.555 176.117 0.023 0.000 1.089 198 I CA 0.586 61.910 61.300 0.040 0.000 1.410 198 I CB -0.110 37.910 38.000 0.032 0.000 1.117 198 I HN 0.075 nan 8.210 nan 0.000 0.429 199 V N 3.976 123.898 119.914 0.014 0.000 2.530 199 V HA 0.169 4.288 4.120 -0.002 0.000 0.282 199 V C -1.887 174.213 176.094 0.010 0.000 1.048 199 V CA -1.425 60.875 62.300 -0.001 0.000 0.997 199 V CB 0.463 32.269 31.823 -0.028 0.000 0.987 199 V HN 0.129 nan 8.190 nan 0.000 0.477 200 P HA 0.072 nan 4.420 nan 0.000 0.272 200 P C 0.738 178.067 177.300 0.048 0.000 1.240 200 P CA -0.425 62.694 63.100 0.032 0.000 0.791 200 P CB 1.122 32.844 31.700 0.036 0.000 0.978 201 L N 2.113 123.381 121.223 0.075 0.000 2.012 201 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 201 L C 2.336 179.298 176.870 0.153 0.000 1.073 201 L CA 2.165 57.080 54.840 0.126 0.000 0.748 201 L CB -1.707 40.442 42.059 0.150 0.000 0.891 201 L HN 0.502 nan 8.230 nan 0.000 0.431 202 N N 0.129 118.923 118.700 0.156 0.000 2.061 202 N HA -0.280 4.459 4.740 -0.002 0.000 0.193 202 N C 1.954 177.576 175.510 0.187 0.000 1.030 202 N CA 2.537 55.723 53.050 0.228 0.000 0.856 202 N CB -0.855 37.752 38.487 0.201 0.000 1.023 202 N HN 0.521 nan 8.380 nan 0.000 0.424 203 I N 1.335 121.946 120.570 0.068 0.000 2.252 203 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 203 I C 2.814 178.848 176.117 -0.138 0.000 1.102 203 I CA 1.255 62.517 61.300 -0.063 0.000 1.385 203 I CB -0.358 37.611 38.000 -0.051 0.000 1.064 203 I HN 0.295 nan 8.210 nan 0.000 0.414 204 E N 0.795 120.954 120.200 -0.068 0.000 2.118 204 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 204 E C 1.965 178.523 176.600 -0.071 0.000 0.992 204 E CA 1.985 58.316 56.400 -0.116 0.000 0.804 204 E CB 0.023 29.713 29.700 -0.016 0.000 0.741 204 E HN 0.383 nan 8.360 nan 0.000 0.458 205 T N 1.609 116.204 114.554 0.068 0.000 2.746 205 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 205 T C 1.794 176.511 174.700 0.027 0.000 1.039 205 T CA 1.270 63.468 62.100 0.162 0.000 1.142 205 T CB -0.333 68.680 68.868 0.240 0.000 0.866 205 T HN 0.261 nan 8.240 nan 0.000 0.444 206 L N 0.997 122.007 121.223 -0.356 0.000 2.083 206 L HA 0.043 4.382 4.340 -0.002 0.000 0.209 206 L C 2.062 178.686 176.870 -0.409 0.000 1.083 206 L CA 1.621 55.989 54.840 -0.787 0.000 0.752 206 L CB -0.851 40.295 42.059 -1.521 0.000 0.899 206 L HN 0.224 nan 8.230 nan 0.000 0.433 207 L N -1.620 119.403 121.223 -0.332 0.000 2.056 207 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 207 L C 2.479 179.225 176.870 -0.207 0.000 1.078 207 L CA 1.118 55.773 54.840 -0.308 0.000 0.749 207 L CB -0.654 41.169 42.059 -0.393 0.000 0.901 207 L HN 0.229 nan 8.230 nan 0.000 0.433 208 F N 0.488 120.408 119.950 -0.051 0.000 2.186 208 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 208 F C 2.571 178.459 175.800 0.146 0.000 1.090 208 F CA 1.524 59.556 58.000 0.054 0.000 1.307 208 F CB -0.711 38.405 39.000 0.193 0.000 1.019 208 F HN 0.145 nan 8.300 nan 0.000 0.489 209 M N -1.187 118.608 119.600 0.325 0.000 2.229 209 M HA -0.080 4.399 4.480 -0.002 0.000 0.264 209 M C 1.565 177.933 176.300 0.113 0.000 1.063 209 M CA 1.721 57.173 55.300 0.253 0.000 1.114 209 M CB -1.064 31.638 32.600 0.170 0.000 1.387 209 M HN -0.116 nan 8.290 nan 0.000 0.420 210 V N 0.921 120.854 119.914 0.031 0.000 2.453 210 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 210 V C 2.480 178.598 176.094 0.040 0.000 1.048 210 V CA 1.550 63.848 62.300 -0.003 0.000 1.049 210 V CB -0.685 31.089 31.823 -0.081 0.000 0.672 210 V HN 0.570 nan 8.190 nan 0.000 0.457 211 L N -0.540 120.703 121.223 0.034 0.000 2.068 211 L HA -0.091 4.248 4.340 -0.002 0.000 0.204 211 L C 2.379 179.395 176.870 0.243 0.000 1.076 211 L CA 1.339 56.203 54.840 0.040 0.000 0.753 211 L CB -0.679 41.178 42.059 -0.337 0.000 0.910 211 L HN 0.274 nan 8.230 nan 0.000 0.439 212 D N -0.079 120.523 120.400 0.337 0.000 2.092 212 D HA -0.162 4.477 4.640 -0.002 0.000 0.193 212 D C 2.342 178.795 176.300 0.255 0.000 0.994 212 D CA 1.252 55.483 54.000 0.384 0.000 0.828 212 D CB -0.287 40.819 40.800 0.510 0.000 0.963 212 D HN 0.048 nan 8.370 nan 0.000 0.450 213 V N 0.756 120.777 119.914 0.177 0.000 2.295 213 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 213 V C 2.541 178.730 176.094 0.159 0.000 1.049 213 V CA 1.737 64.113 62.300 0.126 0.000 1.024 213 V CB -0.517 31.342 31.823 0.061 0.000 0.648 213 V HN 0.134 nan 8.190 nan 0.000 0.447 214 S N 0.076 115.869 115.700 0.155 0.000 2.368 214 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 214 S C 2.112 176.852 174.600 0.232 0.000 1.029 214 S CA 1.380 59.680 58.200 0.167 0.000 0.988 214 S CB -0.417 62.862 63.200 0.132 0.000 0.838 214 S HN 0.650 nan 8.310 nan 0.000 0.462 215 A N 0.763 123.736 122.820 0.255 0.000 2.119 215 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 215 A C 1.950 179.687 177.584 0.255 0.000 1.153 215 A CA 1.021 53.234 52.037 0.294 0.000 0.692 215 A CB -0.073 19.105 19.000 0.298 0.000 0.799 215 A HN 0.413 nan 8.150 nan 0.000 0.458 216 K N -1.351 119.199 120.400 0.250 0.000 2.267 216 K HA 0.165 4.484 4.320 -0.002 0.000 0.213 216 K C 1.717 178.543 176.600 0.377 0.000 1.060 216 K CA 0.835 57.276 56.287 0.256 0.000 0.935 216 K CB -0.058 32.580 32.500 0.230 0.000 1.096 216 K HN 0.144 nan 8.250 nan 0.000 0.468 217 V N 1.257 121.370 119.914 0.332 0.000 2.453 217 V HA -0.100 4.018 4.120 -0.002 0.000 0.247 217 V C 2.250 178.579 176.094 0.392 0.000 1.048 217 V CA 2.152 64.686 62.300 0.391 0.000 1.049 217 V CB -0.742 31.199 31.823 0.197 0.000 0.672 217 V HN 0.524 nan 8.190 nan 0.000 0.457 218 G N -0.357 108.618 108.800 0.292 0.000 2.433 218 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.216 218 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.216 218 G C 1.565 176.623 174.900 0.264 0.000 1.186 218 G CA 1.096 46.340 45.100 0.240 0.000 0.779 218 G HN 0.457 nan 8.290 nan 0.000 0.543 219 F N 2.494 122.529 119.950 0.140 0.000 2.095 219 F HA -0.017 4.509 4.527 -0.002 0.000 0.298 219 F C 2.577 178.406 175.800 0.048 0.000 1.104 219 F CA 1.819 59.877 58.000 0.096 0.000 1.232 219 F CB -0.594 38.483 39.000 0.128 0.000 0.987 219 F HN 0.119 nan 8.300 nan 0.000 0.475 220 G N 0.817 109.885 108.800 0.446 0.000 2.446 220 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.217 220 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.217 220 G C 1.807 176.610 174.900 -0.162 0.000 1.168 220 G CA 1.144 46.284 45.100 0.066 0.000 0.771 220 G HN 0.449 nan 8.290 nan 0.000 0.551 221 L N 0.110 121.436 121.223 0.171 0.000 2.042 221 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 221 L C 2.892 179.773 176.870 0.020 0.000 1.076 221 L CA 0.834 55.790 54.840 0.193 0.000 0.749 221 L CB -0.399 41.835 42.059 0.293 0.000 0.893 221 L HN 0.231 nan 8.230 nan 0.000 0.432 222 I N -0.625 119.921 120.570 -0.040 0.000 2.202 222 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 222 I C 2.491 178.475 176.117 -0.221 0.000 1.091 222 I CA 1.108 62.334 61.300 -0.122 0.000 1.368 222 I CB -0.224 37.677 38.000 -0.165 0.000 1.058 222 I HN 0.224 nan 8.210 nan 0.000 0.410 223 L N 0.794 121.813 121.223 -0.340 0.000 2.056 223 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 223 L C 2.192 178.830 176.870 -0.387 0.000 1.078 223 L CA 1.788 56.383 54.840 -0.408 0.000 0.749 223 L CB -0.405 41.368 42.059 -0.477 0.000 0.901 223 L HN 0.122 nan 8.230 nan 0.000 0.433 224 L N -0.177 120.802 121.223 -0.406 0.000 2.376 224 L HA -0.078 4.261 4.340 -0.002 0.000 0.219 224 L C 2.474 179.232 176.870 -0.188 0.000 1.133 224 L CA 1.022 55.571 54.840 -0.485 0.000 0.816 224 L CB -0.515 41.151 42.059 -0.655 0.000 0.933 224 L HN 0.422 nan 8.230 nan 0.000 0.449 225 R N -0.241 120.207 120.500 -0.087 0.000 2.300 225 R HA 0.101 4.440 4.340 -0.002 0.000 0.199 225 R C 1.103 177.415 176.300 0.020 0.000 0.920 225 R CA 0.194 56.309 56.100 0.024 0.000 1.046 225 R CB -0.204 30.129 30.300 0.054 0.000 0.984 225 R HN 0.230 nan 8.270 nan 0.000 0.493 226 S N 1.466 117.139 115.700 -0.045 0.000 2.614 226 S HA 0.147 4.616 4.470 -0.002 0.000 0.265 226 S C 0.829 175.473 174.600 0.072 0.000 1.303 226 S CA -0.941 57.239 58.200 -0.034 0.000 1.000 226 S CB 1.197 64.326 63.200 -0.117 0.000 0.935 226 S HN 0.478 nan 8.310 nan 0.000 0.551 227 R N 0.307 120.847 120.500 0.066 0.000 2.393 227 R HA 0.325 4.664 4.340 -0.002 0.000 0.244 227 R C 1.256 177.679 176.300 0.205 0.000 0.920 227 R CA 0.470 56.660 56.100 0.151 0.000 1.076 227 R CB -0.640 29.611 30.300 -0.083 0.000 1.119 227 R HN 0.664 nan 8.270 nan 0.000 0.524 228 A N 2.084 124.935 122.820 0.053 0.000 2.208 228 A HA 0.071 4.390 4.320 -0.002 0.000 0.209 228 A C 1.984 179.513 177.584 -0.093 0.000 1.161 228 A CA 0.206 52.231 52.037 -0.020 0.000 0.782 228 A CB -0.426 18.514 19.000 -0.099 0.000 0.816 228 A HN 0.506 nan 8.150 nan 0.000 0.477 229 I N -5.159 115.335 120.570 -0.126 0.000 3.578 229 I HA 0.269 4.438 4.170 -0.002 0.000 0.295 229 I C -0.260 175.854 176.117 -0.005 0.000 1.280 229 I CA -0.284 60.836 61.300 -0.300 0.000 1.347 229 I CB -0.156 37.554 38.000 -0.483 0.000 1.051 229 I HN 0.016 nan 8.210 nan 0.000 0.460 230 F N 2.976 122.960 119.950 0.056 0.000 2.427 230 F HA 0.586 5.112 4.527 -0.002 0.000 0.352 230 F C 1.546 177.396 175.800 0.083 0.000 1.100 230 F CA -0.370 57.679 58.000 0.083 0.000 1.191 230 F CB 0.627 39.654 39.000 0.045 0.000 1.128 230 F HN -0.050 nan 8.300 nan 0.000 0.533 231 G N 0.000 108.924 108.800 0.207 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 231 G CA 0.000 45.182 45.100 0.137 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925