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 3ng6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS SDAIGNDALS RMIVVYPQTK IYFSHWPDVT DATA SEQUENCE PGSPNIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPSNFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 L N 2.951 124.195 121.223 0.036 0.000 2.361 2 L HA 0.446 4.787 4.340 0.000 0.000 0.278 2 L C 1.162 178.048 176.870 0.028 0.000 1.113 2 L CA -0.374 54.493 54.840 0.046 0.000 0.849 2 L CB 0.729 42.834 42.059 0.076 0.000 1.155 2 L HN 0.933 nan 8.230 nan 0.000 0.452 3 S N 0.926 116.639 115.700 0.021 0.000 2.608 3 S HA 0.089 4.559 4.470 0.000 0.000 0.261 3 S C 0.736 175.341 174.600 0.009 0.000 1.314 3 S CA -0.755 57.452 58.200 0.012 0.000 0.992 3 S CB 1.187 64.392 63.200 0.009 0.000 0.935 3 S HN 0.589 nan 8.310 nan 0.000 0.564 4 D N 0.750 121.153 120.400 0.004 0.000 2.123 4 D HA -0.136 4.504 4.640 0.000 0.000 0.196 4 D C 1.782 178.081 176.300 -0.002 0.000 0.992 4 D CA 1.557 55.557 54.000 0.001 0.000 0.833 4 D CB -0.301 40.499 40.800 -0.001 0.000 0.954 4 D HN 0.751 nan 8.370 nan 0.000 0.455 5 K N 0.616 121.016 120.400 -0.001 0.000 2.063 5 K HA -0.162 4.158 4.320 0.000 0.000 0.208 5 K C 1.478 178.076 176.600 -0.003 0.000 1.048 5 K CA 1.516 57.801 56.287 -0.003 0.000 0.928 5 K CB 0.159 32.658 32.500 -0.002 0.000 0.713 5 K HN -0.048 nan 8.250 nan 0.000 0.442 6 D N 0.607 121.009 120.400 0.003 0.000 2.097 6 D HA -0.132 4.508 4.640 0.000 0.000 0.195 6 D C 1.765 178.057 176.300 -0.012 0.000 0.989 6 D CA 1.281 55.286 54.000 0.008 0.000 0.827 6 D CB -0.004 40.815 40.800 0.031 0.000 0.966 6 D HN 0.274 nan 8.370 nan 0.000 0.456 7 K N 0.790 121.184 120.400 -0.011 0.000 2.057 7 K HA -0.044 4.276 4.320 0.000 0.000 0.207 7 K C 2.177 178.747 176.600 -0.049 0.000 1.049 7 K CA 1.096 57.363 56.287 -0.034 0.000 0.931 7 K CB -0.079 32.413 32.500 -0.013 0.000 0.714 7 K HN 0.010 nan 8.250 nan 0.000 0.440 8 A N 1.612 124.415 122.820 -0.028 0.000 1.865 8 A HA -0.180 4.140 4.320 0.000 0.000 0.217 8 A C 2.408 179.974 177.584 -0.030 0.000 1.191 8 A CA 2.064 54.086 52.037 -0.025 0.000 0.623 8 A CB -0.917 18.075 19.000 -0.015 0.000 0.826 8 A HN 0.342 nan 8.150 nan 0.000 0.444 9 A N -0.703 122.101 122.820 -0.026 0.000 1.902 9 A HA -0.013 4.307 4.320 0.000 0.000 0.217 9 A C 2.235 179.798 177.584 -0.036 0.000 1.181 9 A CA 1.907 53.932 52.037 -0.020 0.000 0.623 9 A CB -0.941 18.054 19.000 -0.008 0.000 0.818 9 A HN 0.440 nan 8.150 nan 0.000 0.443 10 V N -0.305 119.555 119.914 -0.090 0.000 2.358 10 V HA -0.237 3.883 4.120 0.000 0.000 0.246 10 V C 2.604 178.619 176.094 -0.133 0.000 1.047 10 V CA 2.166 64.353 62.300 -0.187 0.000 1.035 10 V CB -0.817 30.724 31.823 -0.470 0.000 0.658 10 V HN 0.510 nan 8.190 nan 0.000 0.452 11 R N 0.103 120.543 120.500 -0.100 0.000 2.073 11 R HA -0.114 4.226 4.340 0.000 0.000 0.234 11 R C 2.471 178.781 176.300 0.015 0.000 1.134 11 R CA 1.540 57.622 56.100 -0.030 0.000 0.952 11 R CB -0.613 29.668 30.300 -0.031 0.000 0.850 11 R HN 0.533 nan 8.270 nan 0.000 0.433 12 A N 1.044 123.860 122.820 -0.007 0.000 1.877 12 A HA -0.176 4.144 4.320 0.000 0.000 0.216 12 A C 2.085 179.661 177.584 -0.014 0.000 1.186 12 A CA 1.215 53.246 52.037 -0.010 0.000 0.620 12 A CB -0.555 18.438 19.000 -0.012 0.000 0.822 12 A HN 0.274 nan 8.150 nan 0.000 0.443 13 L N -1.286 119.940 121.223 0.005 0.000 2.046 13 L HA -0.131 4.210 4.340 0.000 0.000 0.208 13 L C 2.300 179.161 176.870 -0.015 0.000 1.077 13 L CA 1.965 56.807 54.840 0.002 0.000 0.747 13 L CB -0.484 41.613 42.059 0.063 0.000 0.896 13 L HN 0.689 nan 8.230 nan 0.000 0.432 14 W N -0.282 120.921 121.300 -0.160 0.000 2.467 14 W HA -0.174 4.487 4.660 0.000 0.000 0.275 14 W C 2.546 178.978 176.519 -0.144 0.000 1.239 14 W CA 1.236 58.481 57.345 -0.166 0.000 1.266 14 W CB -0.041 29.320 29.460 -0.165 0.000 1.112 14 W HN 0.538 nan 8.180 nan 0.000 0.576 15 S N 0.417 116.068 115.700 -0.083 0.000 2.406 15 S HA -0.150 4.321 4.470 0.000 0.000 0.228 15 S C 1.668 176.124 174.600 -0.241 0.000 1.020 15 S CA 1.090 59.195 58.200 -0.159 0.000 0.965 15 S CB -0.326 62.835 63.200 -0.064 0.000 0.798 15 S HN 0.243 nan 8.310 nan 0.000 0.488 16 K N 0.914 121.176 120.400 -0.230 0.000 2.103 16 K HA 0.180 4.500 4.320 0.000 0.000 0.204 16 K C 2.102 178.437 176.600 -0.441 0.000 1.052 16 K CA 1.537 57.673 56.287 -0.252 0.000 0.945 16 K CB -0.242 32.150 32.500 -0.181 0.000 0.722 16 K HN 0.722 nan 8.250 nan 0.000 0.443 17 I N -3.431 116.743 120.570 -0.661 0.000 4.070 17 I HA 0.213 4.383 4.170 0.000 0.000 0.328 17 I C 1.764 177.325 176.117 -0.928 0.000 1.298 17 I CA 0.321 60.999 61.300 -1.036 0.000 1.173 17 I CB -0.048 37.134 38.000 -1.364 0.000 1.051 17 I HN -0.050 nan 8.210 nan 0.000 0.409 18 G N 3.271 111.353 108.800 -1.197 0.000 2.517 18 G HA2 -0.345 3.615 3.960 0.000 0.000 0.222 18 G HA3 -0.345 3.615 3.960 0.000 0.000 0.222 18 G C 1.579 176.078 174.900 -0.670 0.000 1.109 18 G CA 1.472 45.679 45.100 -1.488 0.000 0.746 18 G HN 0.699 nan 8.290 nan 0.000 0.576 19 K N 0.336 120.484 120.400 -0.421 0.000 2.152 19 K HA -0.009 4.311 4.320 0.000 0.000 0.206 19 K C 1.770 178.298 176.600 -0.121 0.000 1.048 19 K CA 1.639 57.805 56.287 -0.202 0.000 0.933 19 K CB -0.250 32.176 32.500 -0.122 0.000 0.721 19 K HN 0.187 nan 8.250 nan 0.000 0.447 20 S N 0.970 116.611 115.700 -0.098 0.000 2.622 20 S HA 0.032 4.503 4.470 0.000 0.000 0.236 20 S C 1.433 176.042 174.600 0.015 0.000 0.956 20 S CA 0.092 58.307 58.200 0.025 0.000 0.971 20 S CB 0.425 63.758 63.200 0.221 0.000 0.782 20 S HN 0.474 nan 8.310 nan 0.000 0.468 21 S N 2.688 118.359 115.700 -0.048 0.000 2.392 21 S HA -0.261 4.209 4.470 0.000 0.000 0.232 21 S C 1.374 176.034 174.600 0.099 0.000 1.041 21 S CA 1.711 59.960 58.200 0.082 0.000 1.026 21 S CB -0.355 62.943 63.200 0.164 0.000 0.845 21 S HN 0.385 nan 8.310 nan 0.000 0.465 22 D N 1.608 122.042 120.400 0.057 0.000 2.097 22 D HA 0.074 4.714 4.640 0.000 0.000 0.195 22 D C 2.383 178.709 176.300 0.044 0.000 0.989 22 D CA 1.552 55.580 54.000 0.047 0.000 0.827 22 D CB -0.810 40.007 40.800 0.028 0.000 0.966 22 D HN 0.569 nan 8.370 nan 0.000 0.456 23 A N 0.448 123.293 122.820 0.041 0.000 1.898 23 A HA -0.112 4.209 4.320 0.000 0.000 0.216 23 A C 2.352 179.965 177.584 0.048 0.000 1.181 23 A CA 0.861 52.919 52.037 0.034 0.000 0.620 23 A CB -0.731 18.281 19.000 0.019 0.000 0.819 23 A HN 0.207 nan 8.150 nan 0.000 0.442 24 I N -0.041 120.577 120.570 0.080 0.000 2.208 24 I HA -0.244 3.926 4.170 0.000 0.000 0.245 24 I C 2.655 178.816 176.117 0.073 0.000 1.097 24 I CA 1.258 62.613 61.300 0.093 0.000 1.363 24 I CB -0.581 37.509 38.000 0.150 0.000 1.051 24 I HN 0.384 nan 8.210 nan 0.000 0.413 25 G N 0.654 109.499 108.800 0.074 0.000 2.404 25 G HA2 -0.294 3.666 3.960 0.000 0.000 0.215 25 G HA3 -0.294 3.666 3.960 0.000 0.000 0.215 25 G C 1.474 176.401 174.900 0.045 0.000 1.174 25 G CA 0.901 46.032 45.100 0.053 0.000 0.780 25 G HN 0.458 nan 8.290 nan 0.000 0.537 26 N N 0.808 119.532 118.700 0.041 0.000 2.084 26 N HA -0.169 4.571 4.740 0.000 0.000 0.190 26 N C 1.808 177.341 175.510 0.040 0.000 1.030 26 N CA 1.775 54.848 53.050 0.038 0.000 0.849 26 N CB -0.303 38.201 38.487 0.028 0.000 1.012 26 N HN 0.172 nan 8.380 nan 0.000 0.423 27 D N 0.362 120.782 120.400 0.034 0.000 2.117 27 D HA -0.020 4.620 4.640 0.000 0.000 0.197 27 D C 1.910 178.234 176.300 0.040 0.000 0.987 27 D CA 1.293 55.310 54.000 0.028 0.000 0.829 27 D CB -0.274 40.534 40.800 0.013 0.000 0.961 27 D HN 0.421 nan 8.370 nan 0.000 0.460 28 A N 0.212 123.058 122.820 0.045 0.000 1.877 28 A HA -0.092 4.228 4.320 0.000 0.000 0.216 28 A C 2.502 180.137 177.584 0.084 0.000 1.186 28 A CA 1.075 53.145 52.037 0.054 0.000 0.620 28 A CB -0.827 18.202 19.000 0.048 0.000 0.822 28 A HN 0.349 nan 8.150 nan 0.000 0.443 29 L N -0.465 120.812 121.223 0.089 0.000 2.156 29 L HA -0.118 4.222 4.340 0.000 0.000 0.208 29 L C 2.824 179.752 176.870 0.097 0.000 1.095 29 L CA 1.129 56.039 54.840 0.115 0.000 0.770 29 L CB -0.346 41.788 42.059 0.125 0.000 0.914 29 L HN 0.338 nan 8.230 nan 0.000 0.439 30 S N -0.170 115.575 115.700 0.075 0.000 2.348 30 S HA -0.202 4.268 4.470 0.000 0.000 0.221 30 S C 2.028 176.680 174.600 0.087 0.000 1.033 30 S CA 1.242 59.482 58.200 0.067 0.000 1.010 30 S CB -0.248 62.982 63.200 0.049 0.000 0.891 30 S HN 0.335 nan 8.310 nan 0.000 0.442 31 R N 0.494 121.050 120.500 0.093 0.000 2.103 31 R HA -0.099 4.241 4.340 0.000 0.000 0.242 31 R C 2.483 178.903 176.300 0.199 0.000 1.142 31 R CA 1.676 57.847 56.100 0.119 0.000 0.960 31 R CB -0.343 30.022 30.300 0.108 0.000 0.858 31 R HN 0.423 nan 8.270 nan 0.000 0.439 32 M N 0.727 120.455 119.600 0.212 0.000 2.086 32 M HA -0.143 4.337 4.480 0.000 0.000 0.261 32 M C 2.196 178.672 176.300 0.292 0.000 1.067 32 M CA 1.758 57.233 55.300 0.292 0.000 1.116 32 M CB -0.089 32.639 32.600 0.212 0.000 1.348 32 M HN 0.222 nan 8.290 nan 0.000 0.407 33 I N -2.486 118.203 120.570 0.200 0.000 2.546 33 I HA -0.110 4.060 4.170 0.000 0.000 0.255 33 I C 1.709 177.902 176.117 0.126 0.000 1.163 33 I CA 0.703 62.103 61.300 0.167 0.000 1.457 33 I CB -0.557 37.503 38.000 0.100 0.000 1.092 33 I HN 0.070 nan 8.210 nan 0.000 0.434 34 V N 1.251 121.231 119.914 0.109 0.000 2.331 34 V HA -0.118 4.003 4.120 0.000 0.000 0.242 34 V C 2.577 178.693 176.094 0.036 0.000 1.034 34 V CA 1.558 63.895 62.300 0.063 0.000 1.027 34 V CB 0.048 31.900 31.823 0.048 0.000 0.667 34 V HN 0.340 nan 8.190 nan 0.000 0.457 35 V N -1.360 118.578 119.914 0.042 0.000 2.719 35 V HA -0.078 4.042 4.120 0.000 0.000 0.252 35 V C 0.638 176.534 176.094 -0.331 0.000 1.065 35 V CA 1.165 63.369 62.300 -0.159 0.000 1.086 35 V CB -0.654 31.052 31.823 -0.194 0.000 0.700 35 V HN 0.630 nan 8.190 nan 0.000 0.467 36 Y N -0.982 119.361 120.300 0.071 0.000 2.662 36 Y HA 0.424 4.975 4.550 0.000 0.000 0.358 36 Y C -2.049 173.894 175.900 0.071 0.000 1.041 36 Y CA -3.032 55.108 58.100 0.068 0.000 1.184 36 Y CB 0.388 38.895 38.460 0.079 0.000 1.114 36 Y HN 0.132 nan 8.280 nan 0.000 0.650 37 P HA -0.240 nan 4.420 nan 0.000 0.219 37 P C 1.688 179.044 177.300 0.093 0.000 1.146 37 P CA 1.497 64.658 63.100 0.101 0.000 0.808 37 P CB 0.342 32.071 31.700 0.048 0.000 0.779 38 Q N 0.256 120.113 119.800 0.095 0.000 2.234 38 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 38 Q C 1.412 177.450 176.000 0.062 0.000 0.980 38 Q CA 2.515 58.351 55.803 0.055 0.000 0.869 38 Q CB -2.013 26.761 28.738 0.059 0.000 0.912 38 Q HN 0.324 nan 8.270 nan 0.000 0.436 39 T N -1.663 112.980 114.554 0.147 0.000 3.051 39 T HA 0.006 4.356 4.350 0.000 0.000 0.269 39 T C 1.549 176.350 174.700 0.168 0.000 1.127 39 T CA 0.840 63.061 62.100 0.203 0.000 1.107 39 T CB -0.037 68.989 68.868 0.263 0.000 0.898 39 T HN 0.347 nan 8.240 nan 0.000 0.517 40 K N 0.926 121.404 120.400 0.129 0.000 2.209 40 K HA -0.008 4.312 4.320 0.000 0.000 0.204 40 K C 2.181 178.735 176.600 -0.076 0.000 1.048 40 K CA 1.445 57.796 56.287 0.107 0.000 0.940 40 K CB -0.629 31.894 32.500 0.037 0.000 0.729 40 K HN 0.635 nan 8.250 nan 0.000 0.451 41 I N -1.714 118.753 120.570 -0.171 0.000 2.194 41 I HA -0.307 3.863 4.170 0.000 0.000 0.246 41 I C 1.720 177.609 176.117 -0.380 0.000 1.093 41 I CA 1.602 62.727 61.300 -0.292 0.000 1.355 41 I CB -0.871 36.891 38.000 -0.397 0.000 1.046 41 I HN -0.017 nan 8.210 nan 0.000 0.413 42 Y N 0.297 120.351 120.300 -0.411 0.000 2.483 42 Y HA -0.028 4.523 4.550 0.000 0.000 0.291 42 Y C 1.295 176.890 175.900 -0.508 0.000 1.143 42 Y CA 1.169 58.943 58.100 -0.543 0.000 1.289 42 Y CB -0.551 37.434 38.460 -0.791 0.000 0.983 42 Y HN 0.203 nan 8.280 nan 0.000 0.556 43 F N -2.190 117.701 119.950 -0.099 0.000 2.654 43 F HA 0.174 4.701 4.527 0.000 0.000 0.303 43 F C 1.752 176.973 175.800 -0.965 0.000 1.099 43 F CA -0.302 57.277 58.000 -0.701 0.000 1.270 43 F CB -0.624 37.563 39.000 -1.355 0.000 1.024 43 F HN -0.127 nan 8.300 nan 0.000 0.548 44 S N -0.571 115.009 115.700 -0.200 0.000 2.595 44 S HA -0.179 4.291 4.470 0.000 0.000 0.235 44 S C 1.378 175.976 174.600 -0.004 0.000 0.974 44 S CA 0.830 58.945 58.200 -0.142 0.000 0.942 44 S CB -1.156 61.998 63.200 -0.077 0.000 0.766 44 S HN 0.576 nan 8.310 nan 0.000 0.536 45 H N -0.037 119.015 119.070 -0.029 0.000 2.536 45 H HA 0.230 4.786 4.556 0.000 0.000 0.276 45 H C -0.529 175.039 175.328 0.401 0.000 1.019 45 H CA -0.673 55.484 56.048 0.182 0.000 1.159 45 H CB -0.765 29.140 29.762 0.238 0.000 1.373 45 H HN 0.650 nan 8.280 nan 0.000 0.584 46 W N 0.582 121.798 121.300 -0.139 0.000 3.097 46 W HA 0.386 5.046 4.660 0.000 0.000 0.335 46 W C -2.676 173.819 176.519 -0.041 0.000 1.114 46 W CA -3.062 54.218 57.345 -0.110 0.000 1.231 46 W CB 0.762 30.121 29.460 -0.167 0.000 1.388 46 W HN -0.192 nan 8.180 nan 0.000 0.485 47 P HA 0.057 nan 4.420 nan 0.000 0.249 47 P C -0.229 177.141 177.300 0.117 0.000 1.593 47 P CA 0.518 63.678 63.100 0.101 0.000 0.896 47 P CB -0.052 31.697 31.700 0.082 0.000 1.581 48 D N 0.142 120.658 120.400 0.194 0.000 2.735 48 D HA 0.088 4.728 4.640 0.000 0.000 0.291 48 D C 0.139 176.581 176.300 0.237 0.000 1.205 48 D CA -0.494 53.640 54.000 0.223 0.000 0.777 48 D CB 0.947 41.907 40.800 0.266 0.000 1.234 48 D HN -0.045 nan 8.370 nan 0.000 0.520 49 V N -0.495 119.451 119.914 0.054 0.000 2.112 49 V HA 0.439 4.559 4.120 0.000 0.000 0.271 49 V C -0.048 176.060 176.094 0.023 0.000 1.465 49 V CA -0.159 62.120 62.300 -0.034 0.000 1.419 49 V CB -0.486 31.283 31.823 -0.090 0.000 1.409 49 V HN 0.352 nan 8.190 nan 0.000 0.495 50 T N 1.295 115.889 114.554 0.066 0.000 2.912 50 T HA 0.617 4.967 4.350 0.000 0.000 0.299 50 T C -3.120 171.614 174.700 0.057 0.000 1.052 50 T CA -2.060 60.072 62.100 0.053 0.000 0.996 50 T CB 2.125 71.023 68.868 0.050 0.000 1.070 50 T HN 0.219 nan 8.240 nan 0.000 0.465 51 P HA 0.214 nan 4.420 nan 0.000 0.267 51 P C 1.255 178.577 177.300 0.037 0.000 1.201 51 P CA 0.980 64.105 63.100 0.041 0.000 0.775 51 P CB -0.006 31.715 31.700 0.035 0.000 0.854 52 G N 0.769 109.588 108.800 0.033 0.000 2.309 52 G HA2 -0.288 3.673 3.960 0.000 0.000 0.286 52 G HA3 -0.288 3.673 3.960 0.000 0.000 0.286 52 G C 0.451 175.366 174.900 0.024 0.000 1.002 52 G CA 0.656 45.771 45.100 0.025 0.000 0.786 52 G HN 0.833 nan 8.290 nan 0.000 0.511 53 S N 0.267 115.988 115.700 0.036 0.000 2.603 53 S HA 0.579 5.049 4.470 0.000 0.000 0.268 53 S C 0.059 174.661 174.600 0.003 0.000 1.317 53 S CA -0.520 57.700 58.200 0.033 0.000 1.012 53 S CB 1.892 65.137 63.200 0.075 0.000 0.926 53 S HN 0.020 nan 8.310 nan 0.000 0.539 54 P HA -0.148 nan 4.420 nan 0.000 0.216 54 P C 0.886 178.122 177.300 -0.106 0.000 1.153 54 P CA 1.557 64.625 63.100 -0.053 0.000 0.858 54 P CB -0.242 31.422 31.700 -0.060 0.000 0.789 55 N N -0.847 117.745 118.700 -0.180 0.000 2.331 55 N HA -0.068 4.672 4.740 0.000 0.000 0.180 55 N C 1.599 176.983 175.510 -0.209 0.000 1.019 55 N CA 0.500 53.306 53.050 -0.408 0.000 0.881 55 N CB -0.146 37.756 38.487 -0.974 0.000 0.972 55 N HN 0.069 nan 8.380 nan 0.000 0.435 56 I N 1.869 122.431 120.570 -0.014 0.000 2.406 56 I HA -0.103 4.067 4.170 0.000 0.000 0.249 56 I C 2.238 178.382 176.117 0.044 0.000 1.122 56 I CA 0.996 62.334 61.300 0.063 0.000 1.431 56 I CB -0.600 37.446 38.000 0.077 0.000 1.087 56 I HN -0.011 nan 8.210 nan 0.000 0.424 57 K N 0.415 120.824 120.400 0.016 0.000 2.097 57 K HA -0.130 4.190 4.320 0.000 0.000 0.206 57 K C 2.092 178.702 176.600 0.016 0.000 1.049 57 K CA 1.386 57.682 56.287 0.015 0.000 0.933 57 K CB 0.063 32.565 32.500 0.002 0.000 0.717 57 K HN 0.268 nan 8.250 nan 0.000 0.442 58 A N 0.870 123.690 122.820 0.000 0.000 1.835 58 A HA -0.227 4.093 4.320 0.000 0.000 0.215 58 A C 2.049 179.669 177.584 0.060 0.000 1.199 58 A CA 1.567 53.607 52.037 0.005 0.000 0.615 58 A CB -1.072 17.902 19.000 -0.044 0.000 0.838 58 A HN 0.437 nan 8.150 nan 0.000 0.444 59 H N -0.368 118.696 119.070 -0.011 0.000 2.319 59 H HA -0.159 4.397 4.556 0.000 0.000 0.297 59 H C 2.266 177.637 175.328 0.072 0.000 1.097 59 H CA 1.718 57.800 56.048 0.057 0.000 1.285 59 H CB -0.377 29.444 29.762 0.099 0.000 1.368 59 H HN 0.443 nan 8.280 nan 0.000 0.495 60 G N 0.682 109.488 108.800 0.010 0.000 2.440 60 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 60 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 60 G C 1.872 176.754 174.900 -0.029 0.000 1.154 60 G CA 0.784 45.866 45.100 -0.030 0.000 0.767 60 G HN 0.357 nan 8.290 nan 0.000 0.552 61 K N 0.250 120.650 120.400 -0.001 0.000 2.063 61 K HA -0.065 4.255 4.320 0.000 0.000 0.208 61 K C 2.579 179.180 176.600 0.001 0.000 1.048 61 K CA 1.301 57.596 56.287 0.013 0.000 0.928 61 K CB -0.099 32.412 32.500 0.018 0.000 0.713 61 K HN 0.219 nan 8.250 nan 0.000 0.442 62 K N 0.261 120.646 120.400 -0.024 0.000 2.217 62 K HA -0.056 4.264 4.320 0.000 0.000 0.202 62 K C 2.011 178.564 176.600 -0.078 0.000 1.051 62 K CA 0.782 57.054 56.287 -0.026 0.000 0.952 62 K CB 0.089 32.599 32.500 0.017 0.000 0.736 62 K HN -0.029 nan 8.250 nan 0.000 0.453 63 V N 1.517 121.327 119.914 -0.174 0.000 2.307 63 V HA -0.224 3.896 4.120 0.000 0.000 0.245 63 V C 2.251 178.302 176.094 -0.072 0.000 1.045 63 V CA 1.450 63.650 62.300 -0.166 0.000 1.024 63 V CB -0.275 31.420 31.823 -0.212 0.000 0.651 63 V HN 0.308 nan 8.190 nan 0.000 0.449 64 M N 0.436 120.028 119.600 -0.014 0.000 2.296 64 M HA -0.000 4.480 4.480 0.000 0.000 0.265 64 M C 2.240 178.575 176.300 0.058 0.000 1.064 64 M CA 1.588 56.921 55.300 0.056 0.000 1.109 64 M CB -1.841 30.857 32.600 0.162 0.000 1.396 64 M HN 0.421 nan 8.290 nan 0.000 0.430 65 G N -0.076 108.748 108.800 0.039 0.000 2.422 65 G HA2 -0.086 3.875 3.960 0.000 0.000 0.218 65 G HA3 -0.086 3.875 3.960 0.000 0.000 0.218 65 G C 1.591 176.486 174.900 -0.009 0.000 1.140 65 G CA 0.920 46.043 45.100 0.039 0.000 0.775 65 G HN 0.545 nan 8.290 nan 0.000 0.545 66 G N 0.834 109.610 108.800 -0.040 0.000 2.421 66 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 66 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 66 G C 1.594 176.422 174.900 -0.120 0.000 1.143 66 G CA 0.608 45.665 45.100 -0.072 0.000 0.784 66 G HN 0.303 nan 8.290 nan 0.000 0.541 67 I N 1.794 122.273 120.570 -0.151 0.000 2.353 67 I HA -0.020 4.150 4.170 0.000 0.000 0.248 67 I C 3.133 179.020 176.117 -0.383 0.000 1.119 67 I CA 0.979 62.138 61.300 -0.235 0.000 1.417 67 I CB -1.229 36.605 38.000 -0.275 0.000 1.078 67 I HN 0.240 nan 8.210 nan 0.000 0.421 68 A N 0.706 123.316 122.820 -0.351 0.000 1.969 68 A HA -0.170 4.150 4.320 0.000 0.000 0.218 68 A C 2.289 179.782 177.584 -0.151 0.000 1.169 68 A CA 1.081 52.919 52.037 -0.333 0.000 0.635 68 A CB -0.768 18.326 19.000 0.157 0.000 0.810 68 A HN 0.362 nan 8.150 nan 0.000 0.445 69 L N 0.018 121.191 121.223 -0.084 0.000 2.012 69 L HA -0.098 4.242 4.340 0.000 0.000 0.210 69 L C 2.610 179.451 176.870 -0.049 0.000 1.073 69 L CA 2.343 57.154 54.840 -0.048 0.000 0.748 69 L CB -0.856 41.179 42.059 -0.039 0.000 0.891 69 L HN 0.323 nan 8.230 nan 0.000 0.431 70 A N -1.233 121.553 122.820 -0.057 0.000 1.972 70 A HA -0.129 4.191 4.320 0.000 0.000 0.219 70 A C 2.233 179.897 177.584 0.133 0.000 1.169 70 A CA 1.873 53.915 52.037 0.009 0.000 0.635 70 A CB -1.038 17.922 19.000 -0.068 0.000 0.810 70 A HN 0.351 nan 8.150 nan 0.000 0.446 71 V N 0.562 120.480 119.914 0.005 0.000 2.307 71 V HA -0.222 3.898 4.120 0.000 0.000 0.245 71 V C 2.954 179.010 176.094 -0.065 0.000 1.045 71 V CA 2.283 64.495 62.300 -0.148 0.000 1.024 71 V CB -0.955 30.606 31.823 -0.435 0.000 0.651 71 V HN 0.807 nan 8.190 nan 0.000 0.449 72 S N -0.295 115.378 115.700 -0.045 0.000 2.442 72 S HA -0.160 4.310 4.470 0.000 0.000 0.236 72 S C 1.611 176.210 174.600 -0.002 0.000 1.007 72 S CA 1.052 59.245 58.200 -0.011 0.000 0.965 72 S CB -0.187 63.014 63.200 0.001 0.000 0.773 72 S HN 0.445 nan 8.310 nan 0.000 0.504 73 K N 0.829 121.231 120.400 0.004 0.000 2.399 73 K HA 0.427 4.747 4.320 0.000 0.000 0.204 73 K C 1.202 177.819 176.600 0.029 0.000 1.023 73 K CA -0.253 56.039 56.287 0.008 0.000 1.127 73 K CB -0.615 31.881 32.500 -0.007 0.000 0.856 73 K HN 0.447 nan 8.250 nan 0.000 0.514 74 I N 1.166 121.768 120.570 0.053 0.000 2.502 74 I HA -0.290 3.880 4.170 0.000 0.000 0.258 74 I C 0.647 176.799 176.117 0.058 0.000 1.172 74 I CA 1.431 62.791 61.300 0.101 0.000 1.430 74 I CB 0.301 38.337 38.000 0.061 0.000 1.086 74 I HN 0.137 nan 8.210 nan 0.000 0.440 75 D N 0.233 120.649 120.400 0.027 0.000 2.355 75 D HA -0.057 4.584 4.640 0.000 0.000 0.218 75 D C 0.073 176.380 176.300 0.011 0.000 1.004 75 D CA 0.847 54.858 54.000 0.017 0.000 0.880 75 D CB 0.122 40.927 40.800 0.009 0.000 0.911 75 D HN 0.304 nan 8.370 nan 0.000 0.528 76 D N -0.205 120.199 120.400 0.007 0.000 2.881 76 D HA 0.050 4.690 4.640 0.000 0.000 0.238 76 D C 1.121 177.411 176.300 -0.016 0.000 1.368 76 D CA -0.197 53.800 54.000 -0.005 0.000 0.871 76 D CB -0.033 40.763 40.800 -0.006 0.000 1.516 76 D HN -0.124 nan 8.370 nan 0.000 0.544 77 L N 1.610 122.818 121.223 -0.025 0.000 2.046 77 L HA -0.106 4.234 4.340 0.000 0.000 0.208 77 L C 2.597 179.429 176.870 -0.064 0.000 1.077 77 L CA 1.111 55.917 54.840 -0.057 0.000 0.747 77 L CB -0.328 41.673 42.059 -0.097 0.000 0.896 77 L HN 0.296 nan 8.230 nan 0.000 0.432 78 K N 0.146 120.514 120.400 -0.053 0.000 2.044 78 K HA -0.217 4.103 4.320 0.000 0.000 0.210 78 K C 1.964 178.540 176.600 -0.039 0.000 1.049 78 K CA 2.278 58.538 56.287 -0.046 0.000 0.927 78 K CB -0.234 32.247 32.500 -0.032 0.000 0.713 78 K HN 0.243 nan 8.250 nan 0.000 0.443 79 T N -0.098 114.438 114.554 -0.030 0.000 2.812 79 T HA -0.031 4.319 4.350 0.000 0.000 0.264 79 T C 1.869 176.551 174.700 -0.030 0.000 1.042 79 T CA 1.175 63.260 62.100 -0.026 0.000 1.140 79 T CB -0.511 68.347 68.868 -0.018 0.000 0.870 79 T HN 0.547 nan 8.240 nan 0.000 0.445 80 G N 1.254 110.035 108.800 -0.032 0.000 2.462 80 G HA2 -0.085 3.875 3.960 0.000 0.000 0.220 80 G HA3 -0.085 3.875 3.960 0.000 0.000 0.220 80 G C 0.963 175.836 174.900 -0.045 0.000 1.121 80 G CA 0.528 45.608 45.100 -0.033 0.000 0.758 80 G HN 0.504 nan 8.290 nan 0.000 0.559 81 L N 0.194 121.382 121.223 -0.059 0.000 3.218 81 L HA 0.313 4.653 4.340 0.000 0.000 0.279 81 L C 1.752 178.588 176.870 -0.057 0.000 1.287 81 L CA -0.363 54.435 54.840 -0.069 0.000 1.024 81 L CB 0.424 42.416 42.059 -0.112 0.000 1.409 81 L HN 0.122 nan 8.230 nan 0.000 0.580 82 M N -0.877 118.695 119.600 -0.046 0.000 2.080 82 M HA -0.186 4.294 4.480 0.000 0.000 0.260 82 M C 1.823 178.093 176.300 -0.051 0.000 1.068 82 M CA 1.955 57.226 55.300 -0.048 0.000 1.109 82 M CB -0.572 32.001 32.600 -0.044 0.000 1.342 82 M HN 0.106 nan 8.290 nan 0.000 0.405 83 E N 0.723 120.900 120.200 -0.038 0.000 2.038 83 E HA -0.172 4.178 4.350 0.000 0.000 0.195 83 E C 2.000 178.594 176.600 -0.011 0.000 1.000 83 E CA 1.215 57.597 56.400 -0.031 0.000 0.803 83 E CB -0.434 29.256 29.700 -0.018 0.000 0.750 83 E HN 0.221 nan 8.360 nan 0.000 0.448 84 L N 0.585 121.809 121.223 0.002 0.000 2.043 84 L HA -0.221 4.119 4.340 0.000 0.000 0.212 84 L C 2.357 179.282 176.870 0.092 0.000 1.075 84 L CA 1.727 56.599 54.840 0.054 0.000 0.752 84 L CB -1.053 41.002 42.059 -0.006 0.000 0.891 84 L HN 0.098 nan 8.230 nan 0.000 0.432 85 S N -1.082 114.625 115.700 0.013 0.000 2.356 85 S HA -0.248 4.222 4.470 0.000 0.000 0.223 85 S C 2.001 176.593 174.600 -0.014 0.000 1.032 85 S CA 1.493 59.715 58.200 0.037 0.000 1.005 85 S CB -0.184 63.020 63.200 0.007 0.000 0.867 85 S HN 0.518 nan 8.310 nan 0.000 0.449 86 E N 0.974 121.112 120.200 -0.104 0.000 2.097 86 E HA -0.174 4.176 4.350 0.000 0.000 0.196 86 E C 2.283 178.799 176.600 -0.140 0.000 1.000 86 E CA 1.566 57.828 56.400 -0.229 0.000 0.804 86 E CB -0.339 29.231 29.700 -0.217 0.000 0.740 86 E HN 0.452 nan 8.360 nan 0.000 0.454 87 Q N -0.508 119.271 119.800 -0.034 0.000 2.002 87 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 87 Q C 2.045 178.012 176.000 -0.055 0.000 0.988 87 Q CA 2.016 57.797 55.803 -0.038 0.000 0.843 87 Q CB -0.352 28.367 28.738 -0.031 0.000 0.908 87 Q HN 0.555 nan 8.270 nan 0.000 0.420 88 H N -0.289 118.798 119.070 0.029 0.000 2.521 88 H HA 0.015 4.572 4.556 0.000 0.000 0.286 88 H C 1.432 176.703 175.328 -0.095 0.000 1.034 88 H CA 0.820 56.923 56.048 0.091 0.000 1.278 88 H CB 0.056 30.003 29.762 0.308 0.000 1.386 88 H HN 0.321 nan 8.280 nan 0.000 0.567 89 A N 0.063 122.762 122.820 -0.202 0.000 2.618 89 A HA -0.048 4.272 4.320 0.000 0.000 0.199 89 A C 1.618 179.139 177.584 -0.105 0.000 1.666 89 A CA 0.526 52.242 52.037 -0.535 0.000 0.621 89 A CB -1.117 17.568 19.000 -0.525 0.000 1.172 89 A HN 0.455 nan 8.150 nan 0.000 0.489 90 Y N 0.099 120.278 120.300 -0.201 0.000 2.298 90 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 90 Y C 2.578 178.427 175.900 -0.086 0.000 1.164 90 Y CA 1.580 59.610 58.100 -0.118 0.000 1.229 90 Y CB -0.026 38.386 38.460 -0.082 0.000 0.977 90 Y HN 0.443 nan 8.280 nan 0.000 0.538 91 K N 0.704 121.149 120.400 0.075 0.000 2.065 91 K HA -0.041 4.279 4.320 0.000 0.000 0.211 91 K C 1.831 178.428 176.600 -0.005 0.000 1.025 91 K CA 0.612 56.910 56.287 0.018 0.000 0.948 91 K CB -0.241 32.252 32.500 -0.011 0.000 0.798 91 K HN 0.142 nan 8.250 nan 0.000 0.450 92 L N 0.161 121.370 121.223 -0.023 0.000 2.072 92 L HA 0.077 4.417 4.340 0.000 0.000 0.205 92 L C 0.634 177.542 176.870 0.062 0.000 1.079 92 L CA 0.480 55.318 54.840 -0.004 0.000 0.752 92 L CB -0.348 41.680 42.059 -0.052 0.000 0.906 92 L HN 0.341 nan 8.230 nan 0.000 0.436 93 R N -0.061 120.469 120.500 0.050 0.000 3.201 93 R HA -0.110 4.230 4.340 0.000 0.000 0.254 93 R C -0.983 175.455 176.300 0.229 0.000 0.978 93 R CA -0.044 56.118 56.100 0.104 0.000 0.661 93 R CB -1.682 28.670 30.300 0.087 0.000 1.170 93 R HN 0.063 nan 8.270 nan 0.000 0.430 94 V N 1.415 121.441 119.914 0.187 0.000 2.488 94 V HA 0.048 4.169 4.120 0.000 0.000 0.277 94 V C 0.950 176.972 176.094 -0.120 0.000 1.046 94 V CA -0.301 61.871 62.300 -0.213 0.000 0.986 94 V CB 1.349 32.978 31.823 -0.322 0.000 0.989 94 V HN 0.280 nan 8.190 nan 0.000 0.475 95 D N 7.356 127.685 120.400 -0.118 0.000 2.487 95 D HA 0.048 4.689 4.640 0.000 0.000 0.243 95 D C -1.540 174.421 176.300 -0.564 0.000 1.154 95 D CA -1.410 52.491 54.000 -0.165 0.000 0.876 95 D CB 1.874 42.667 40.800 -0.011 0.000 1.161 95 D HN 0.259 nan 8.370 nan 0.000 0.478 96 P HA -0.129 nan 4.420 nan 0.000 0.223 96 P C 1.263 178.190 177.300 -0.621 0.000 1.144 96 P CA 0.903 63.466 63.100 -0.896 0.000 0.783 96 P CB 0.050 31.438 31.700 -0.519 0.000 0.771 97 S N -1.184 114.284 115.700 -0.387 0.000 2.423 97 S HA -0.125 4.345 4.470 0.000 0.000 0.231 97 S C 1.798 176.255 174.600 -0.238 0.000 1.014 97 S CA 0.896 58.960 58.200 -0.227 0.000 0.965 97 S CB -1.178 61.939 63.200 -0.138 0.000 0.785 97 S HN 0.153 nan 8.310 nan 0.000 0.495 98 N N 0.936 119.422 118.700 -0.356 0.000 2.331 98 N HA 0.047 4.787 4.740 0.000 0.000 0.180 98 N C 1.017 176.429 175.510 -0.163 0.000 1.019 98 N CA 0.891 53.787 53.050 -0.258 0.000 0.881 98 N CB -0.407 37.917 38.487 -0.271 0.000 0.972 98 N HN 0.395 nan 8.380 nan 0.000 0.435 99 F N 2.134 122.004 119.950 -0.134 0.000 2.161 99 F HA -0.089 4.439 4.527 0.000 0.000 0.300 99 F C 2.257 177.993 175.800 -0.107 0.000 1.089 99 F CA 0.754 58.675 58.000 -0.131 0.000 1.282 99 F CB -0.617 38.284 39.000 -0.166 0.000 1.010 99 F HN -0.027 nan 8.300 nan 0.000 0.485 100 K N 0.228 120.661 120.400 0.056 0.000 2.057 100 K HA -0.113 4.207 4.320 0.000 0.000 0.206 100 K C 2.169 178.758 176.600 -0.018 0.000 1.050 100 K CA 1.424 57.721 56.287 0.017 0.000 0.935 100 K CB -0.415 32.077 32.500 -0.014 0.000 0.715 100 K HN 0.249 nan 8.250 nan 0.000 0.439 101 I N 1.031 121.532 120.570 -0.115 0.000 2.226 101 I HA -0.269 3.902 4.170 0.000 0.000 0.245 101 I C 2.352 178.372 176.117 -0.162 0.000 1.100 101 I CA 0.764 61.888 61.300 -0.293 0.000 1.374 101 I CB -0.180 37.510 38.000 -0.516 0.000 1.057 101 I HN 0.129 nan 8.210 nan 0.000 0.413 102 L N 1.172 122.367 121.223 -0.047 0.000 2.093 102 L HA -0.168 4.173 4.340 0.000 0.000 0.208 102 L C 2.054 178.948 176.870 0.040 0.000 1.085 102 L CA 1.850 56.708 54.840 0.029 0.000 0.755 102 L CB -1.010 41.105 42.059 0.093 0.000 0.904 102 L HN 0.178 nan 8.230 nan 0.000 0.435 103 N N -0.797 117.931 118.700 0.047 0.000 2.104 103 N HA -0.250 4.490 4.740 0.000 0.000 0.190 103 N C 1.921 177.483 175.510 0.087 0.000 1.024 103 N CA 1.663 54.746 53.050 0.055 0.000 0.853 103 N CB -0.503 38.018 38.487 0.056 0.000 1.008 103 N HN 0.582 nan 8.380 nan 0.000 0.424 104 H N 0.147 119.231 119.070 0.024 0.000 2.321 104 H HA 0.031 4.588 4.556 0.000 0.000 0.300 104 H C 1.892 177.258 175.328 0.063 0.000 1.087 104 H CA 1.706 57.790 56.048 0.060 0.000 1.319 104 H CB -0.444 29.360 29.762 0.069 0.000 1.379 104 H HN 0.169 nan 8.280 nan 0.000 0.501 105 C N -0.003 119.311 119.300 0.024 0.000 2.411 105 C HA -0.080 4.380 4.460 0.000 0.000 0.279 105 C C 2.912 177.864 174.990 -0.063 0.000 1.288 105 C CA 0.933 59.946 59.018 -0.008 0.000 1.764 105 C CB -1.080 26.713 27.740 0.088 0.000 1.974 105 C HN 0.589 nan 8.230 nan 0.000 0.498 106 I N 0.684 121.230 120.570 -0.040 0.000 2.252 106 I HA -0.182 3.988 4.170 0.000 0.000 0.245 106 I C 2.311 178.351 176.117 -0.127 0.000 1.102 106 I CA 1.461 62.736 61.300 -0.042 0.000 1.385 106 I CB -0.310 37.690 38.000 0.000 0.000 1.064 106 I HN 0.331 nan 8.210 nan 0.000 0.414 107 L N -0.438 120.686 121.223 -0.165 0.000 2.083 107 L HA -0.173 4.167 4.340 0.000 0.000 0.209 107 L C 2.560 179.192 176.870 -0.396 0.000 1.083 107 L CA 0.838 55.495 54.840 -0.304 0.000 0.752 107 L CB -0.800 41.190 42.059 -0.116 0.000 0.899 107 L HN 0.082 nan 8.230 nan 0.000 0.433 108 V N -0.392 119.336 119.914 -0.310 0.000 2.307 108 V HA -0.226 3.895 4.120 0.000 0.000 0.245 108 V C 2.502 178.491 176.094 -0.174 0.000 1.045 108 V CA 1.485 63.648 62.300 -0.230 0.000 1.024 108 V CB -0.079 31.618 31.823 -0.209 0.000 0.651 108 V HN 0.167 nan 8.190 nan 0.000 0.449 109 V N -0.056 119.774 119.914 -0.140 0.000 2.255 109 V HA -0.301 3.819 4.120 0.000 0.000 0.247 109 V C 2.192 178.221 176.094 -0.107 0.000 1.051 109 V CA 2.441 64.687 62.300 -0.090 0.000 1.018 109 V CB -0.543 31.257 31.823 -0.038 0.000 0.641 109 V HN 0.447 nan 8.190 nan 0.000 0.445 110 I N -0.203 120.263 120.570 -0.172 0.000 2.264 110 I HA -0.252 3.918 4.170 0.000 0.000 0.248 110 I C 2.703 178.669 176.117 -0.251 0.000 1.111 110 I CA 1.720 62.923 61.300 -0.163 0.000 1.382 110 I CB -0.378 37.403 38.000 -0.364 0.000 1.060 110 I HN 0.301 nan 8.210 nan 0.000 0.418 111 S N 0.180 115.632 115.700 -0.413 0.000 2.368 111 S HA -0.213 4.257 4.470 0.000 0.000 0.225 111 S C 2.229 176.802 174.600 -0.046 0.000 1.030 111 S CA 2.244 60.345 58.200 -0.164 0.000 0.999 111 S CB -0.431 62.735 63.200 -0.055 0.000 0.844 111 S HN 0.658 nan 8.310 nan 0.000 0.459 112 T N -0.308 114.198 114.554 -0.081 0.000 2.821 112 T HA 0.005 4.355 4.350 0.000 0.000 0.267 112 T C 1.789 176.410 174.700 -0.131 0.000 1.046 112 T CA 1.290 63.345 62.100 -0.075 0.000 1.139 112 T CB -0.322 68.502 68.868 -0.072 0.000 0.871 112 T HN 0.407 nan 8.240 nan 0.000 0.454 113 M N -0.512 118.974 119.600 -0.191 0.000 2.466 113 M HA 0.315 4.795 4.480 0.000 0.000 0.265 113 M C 0.002 175.866 176.300 -0.726 0.000 1.122 113 M CA 0.774 55.788 55.300 -0.478 0.000 1.157 113 M CB 0.386 32.660 32.600 -0.543 0.000 1.352 113 M HN 0.189 nan 8.290 nan 0.000 0.464 114 F N 0.244 120.169 119.950 -0.042 0.000 2.564 114 F HA 0.318 4.846 4.527 0.001 0.000 0.329 114 F C -1.810 174.024 175.800 0.056 0.000 1.458 114 F CA -1.855 56.143 58.000 -0.003 0.000 1.117 114 F CB 0.074 39.067 39.000 -0.011 0.000 1.383 114 F HN -0.105 nan 8.300 nan 0.000 0.571 115 P HA -0.189 nan 4.420 nan 0.000 0.219 115 P C 0.988 178.379 177.300 0.152 0.000 1.146 115 P CA 1.488 64.675 63.100 0.144 0.000 0.808 115 P CB 0.342 32.084 31.700 0.070 0.000 0.779 116 K N -0.011 120.473 120.400 0.140 0.000 2.137 116 K HA -0.031 4.289 4.320 0.000 0.000 0.202 116 K C 1.940 178.615 176.600 0.124 0.000 1.052 116 K CA 1.009 57.362 56.287 0.110 0.000 0.961 116 K CB -0.185 32.366 32.500 0.085 0.000 0.741 116 K HN 0.126 nan 8.250 nan 0.000 0.452 117 E N 0.625 120.929 120.200 0.173 0.000 2.107 117 E HA -0.074 4.276 4.350 0.000 0.000 0.191 117 E C 0.431 177.161 176.600 0.218 0.000 0.982 117 E CA 0.496 56.992 56.400 0.159 0.000 0.809 117 E CB -0.105 29.680 29.700 0.142 0.000 0.756 117 E HN 0.064 nan 8.360 nan 0.000 0.459 118 F N 2.793 122.789 119.950 0.077 0.000 2.666 118 F HA 0.103 4.631 4.527 0.000 0.000 0.362 118 F C 0.332 176.171 175.800 0.066 0.000 1.190 118 F CA -0.669 57.367 58.000 0.060 0.000 1.328 118 F CB -1.051 37.977 39.000 0.047 0.000 1.682 118 F HN -0.184 nan 8.300 nan 0.000 0.623 119 T N 0.472 114.984 114.554 -0.070 0.000 2.748 119 T HA 0.168 4.518 4.350 0.000 0.000 0.304 119 T C -1.557 173.007 174.700 -0.228 0.000 1.041 119 T CA -1.310 60.728 62.100 -0.103 0.000 1.033 119 T CB 0.976 69.820 68.868 -0.039 0.000 0.995 119 T HN 0.117 nan 8.240 nan 0.000 0.536 120 P HA -0.013 nan 4.420 nan 0.000 0.217 120 P C 1.305 178.534 177.300 -0.119 0.000 1.150 120 P CA 0.936 63.963 63.100 -0.122 0.000 0.832 120 P CB 0.033 31.688 31.700 -0.075 0.000 0.787 121 E N -0.025 120.124 120.200 -0.085 0.000 2.058 121 E HA -0.150 4.200 4.350 0.000 0.000 0.194 121 E C 2.166 178.739 176.600 -0.045 0.000 0.997 121 E CA 1.649 58.015 56.400 -0.055 0.000 0.801 121 E CB -1.041 28.638 29.700 -0.035 0.000 0.746 121 E HN 0.131 nan 8.360 nan 0.000 0.450 122 A N 0.082 122.865 122.820 -0.062 0.000 2.067 122 A HA -0.220 4.101 4.320 0.000 0.000 0.219 122 A C 1.937 179.520 177.584 -0.002 0.000 1.158 122 A CA 1.714 53.743 52.037 -0.013 0.000 0.661 122 A CB -0.722 18.299 19.000 0.034 0.000 0.801 122 A HN 0.440 nan 8.150 nan 0.000 0.452 123 H N -1.371 117.479 119.070 -0.367 0.000 2.276 123 H HA -0.073 4.483 4.556 0.000 0.000 0.301 123 H C 2.133 177.428 175.328 -0.055 0.000 1.073 123 H CA 1.458 57.276 56.048 -0.383 0.000 1.311 123 H CB -0.008 29.362 29.762 -0.654 0.000 1.379 123 H HN 0.188 nan 8.280 nan 0.000 0.494 124 V N 0.145 120.059 119.914 -0.000 0.000 2.332 124 V HA -0.254 3.866 4.120 0.000 0.000 0.248 124 V C 2.224 178.355 176.094 0.061 0.000 1.055 124 V CA 2.398 64.685 62.300 -0.023 0.000 1.038 124 V CB -0.415 31.368 31.823 -0.067 0.000 0.651 124 V HN 0.467 nan 8.190 nan 0.000 0.450 125 S N -0.401 115.338 115.700 0.066 0.000 2.371 125 S HA -0.089 4.381 4.470 0.000 0.000 0.224 125 S C 1.676 176.366 174.600 0.149 0.000 1.029 125 S CA 1.535 59.783 58.200 0.081 0.000 0.978 125 S CB -0.290 62.934 63.200 0.041 0.000 0.833 125 S HN 0.517 nan 8.310 nan 0.000 0.466 126 L N 2.259 123.598 121.223 0.192 0.000 2.046 126 L HA -0.088 4.252 4.340 0.000 0.000 0.208 126 L C 1.903 178.967 176.870 0.324 0.000 1.077 126 L CA 1.881 56.888 54.840 0.279 0.000 0.747 126 L CB -0.719 41.546 42.059 0.344 0.000 0.896 126 L HN 0.171 nan 8.230 nan 0.000 0.432 127 D N -0.665 119.915 120.400 0.300 0.000 2.117 127 D HA -0.221 4.419 4.640 0.000 0.000 0.197 127 D C 2.110 178.507 176.300 0.160 0.000 0.987 127 D CA 1.484 55.633 54.000 0.248 0.000 0.829 127 D CB 0.043 41.002 40.800 0.265 0.000 0.961 127 D HN 0.303 nan 8.370 nan 0.000 0.460 128 K N -0.852 119.634 120.400 0.144 0.000 2.063 128 K HA -0.147 4.173 4.320 0.000 0.000 0.208 128 K C 2.105 178.773 176.600 0.113 0.000 1.048 128 K CA 1.060 57.409 56.287 0.102 0.000 0.928 128 K CB -0.388 32.165 32.500 0.088 0.000 0.713 128 K HN 0.221 nan 8.250 nan 0.000 0.442 129 F N 1.818 121.774 119.950 0.009 0.000 2.102 129 F HA -0.145 4.382 4.527 0.000 0.000 0.298 129 F C 1.691 177.468 175.800 -0.038 0.000 1.105 129 F CA 1.338 59.326 58.000 -0.020 0.000 1.239 129 F CB -0.217 38.770 39.000 -0.023 0.000 0.991 129 F HN -0.121 nan 8.300 nan 0.000 0.474 130 L N -0.722 120.416 121.223 -0.140 0.000 2.217 130 L HA -0.145 4.195 4.340 0.000 0.000 0.211 130 L C 2.458 179.204 176.870 -0.207 0.000 1.107 130 L CA 1.025 55.701 54.840 -0.274 0.000 0.783 130 L CB -0.815 41.214 42.059 -0.050 0.000 0.919 130 L HN 0.085 nan 8.230 nan 0.000 0.442 131 S N 0.114 115.754 115.700 -0.100 0.000 2.387 131 S HA -0.082 4.388 4.470 0.000 0.000 0.226 131 S C 2.095 176.618 174.600 -0.127 0.000 1.026 131 S CA 1.097 59.251 58.200 -0.078 0.000 0.972 131 S CB -0.416 62.771 63.200 -0.022 0.000 0.814 131 S HN 0.590 nan 8.310 nan 0.000 0.477 132 G N 1.588 110.296 108.800 -0.153 0.000 2.446 132 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 132 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 132 G C 1.465 176.212 174.900 -0.255 0.000 1.168 132 G CA 1.184 46.182 45.100 -0.169 0.000 0.771 132 G HN 0.415 nan 8.290 nan 0.000 0.551 133 V N 1.631 121.294 119.914 -0.418 0.000 2.287 133 V HA -0.164 3.957 4.120 0.000 0.000 0.248 133 V C 3.346 179.206 176.094 -0.390 0.000 1.053 133 V CA 2.111 64.135 62.300 -0.460 0.000 1.027 133 V CB -0.989 30.457 31.823 -0.628 0.000 0.646 133 V HN 0.509 nan 8.190 nan 0.000 0.447 134 A N -0.074 122.552 122.820 -0.323 0.000 1.865 134 A HA -0.235 4.086 4.320 0.000 0.000 0.217 134 A C 2.167 179.641 177.584 -0.182 0.000 1.191 134 A CA 2.247 54.124 52.037 -0.267 0.000 0.623 134 A CB -0.702 18.259 19.000 -0.065 0.000 0.826 134 A HN 0.465 nan 8.150 nan 0.000 0.444 135 L N -0.541 120.605 121.223 -0.127 0.000 2.265 135 L HA -0.028 4.312 4.340 0.000 0.000 0.215 135 L C 2.495 179.308 176.870 -0.095 0.000 1.117 135 L CA 1.836 56.627 54.840 -0.083 0.000 0.782 135 L CB -0.541 41.479 42.059 -0.065 0.000 0.914 135 L HN 0.357 nan 8.230 nan 0.000 0.441 136 A N -0.914 121.813 122.820 -0.155 0.000 1.930 136 A HA -0.035 4.285 4.320 0.000 0.000 0.215 136 A C 2.161 179.664 177.584 -0.135 0.000 1.176 136 A CA 1.307 53.260 52.037 -0.139 0.000 0.632 136 A CB -0.626 18.270 19.000 -0.174 0.000 0.819 136 A HN 0.434 nan 8.150 nan 0.000 0.445 137 L N -0.773 120.300 121.223 -0.250 0.000 2.275 137 L HA -0.101 4.239 4.340 0.000 0.000 0.215 137 L C 2.719 179.632 176.870 0.072 0.000 1.119 137 L CA 0.782 55.461 54.840 -0.268 0.000 0.790 137 L CB -0.259 41.267 42.059 -0.889 0.000 0.919 137 L HN 0.438 nan 8.230 nan 0.000 0.443 138 A N -1.196 121.658 122.820 0.056 0.000 2.178 138 A HA -0.065 4.255 4.320 0.000 0.000 0.211 138 A C 2.077 179.805 177.584 0.240 0.000 1.157 138 A CA 0.308 52.422 52.037 0.129 0.000 0.780 138 A CB -0.138 18.835 19.000 -0.044 0.000 0.828 138 A HN 0.203 nan 8.150 nan 0.000 0.476 139 E N 0.590 120.867 120.200 0.128 0.000 2.147 139 E HA -0.190 4.160 4.350 0.000 0.000 0.199 139 E C 1.267 177.933 176.600 0.110 0.000 1.005 139 E CA 0.964 57.414 56.400 0.084 0.000 0.810 139 E CB -0.089 29.625 29.700 0.024 0.000 0.736 139 E HN 0.392 nan 8.360 nan 0.000 0.460 140 R N -0.603 119.970 120.500 0.122 0.000 2.359 140 R HA 0.050 4.390 4.340 0.000 0.000 0.231 140 R C 1.453 177.812 176.300 0.099 0.000 0.913 140 R CA -0.078 56.037 56.100 0.025 0.000 1.075 140 R CB -0.117 30.073 30.300 -0.182 0.000 1.087 140 R HN 0.279 nan 8.270 nan 0.000 0.515 141 Y N 1.161 121.513 120.300 0.086 0.000 2.286 141 Y HA -0.060 4.491 4.550 0.000 0.000 0.293 141 Y C 1.366 177.341 175.900 0.126 0.000 1.124 141 Y CA 0.972 59.149 58.100 0.128 0.000 1.178 141 Y CB 0.330 38.852 38.460 0.103 0.000 1.010 141 Y HN 0.040 nan 8.280 nan 0.000 0.536 142 R N 0.000 120.647 120.500 0.245 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.196 56.100 0.160 0.000 0.921 142 R CB 0.000 30.385 30.300 0.142 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535