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 3ohj_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.881 122.241 120.400 -0.067 0.000 2.082 2 K HA 0.983 5.303 4.320 0.000 0.000 0.242 2 K C -0.742 175.638 176.600 -0.366 0.000 1.070 2 K CA -0.582 55.588 56.287 -0.195 0.000 0.892 2 K CB 1.213 33.578 32.500 -0.224 0.000 1.417 2 K HN 0.711 nan 8.250 nan 0.000 0.541 3 T N -1.661 112.388 114.554 -0.841 0.000 2.663 3 T HA 0.342 4.692 4.350 0.000 0.000 0.297 3 T C -1.279 172.382 174.700 -1.731 0.000 1.505 3 T CA -0.626 60.710 62.100 -1.273 0.000 1.024 3 T CB 0.252 68.953 68.868 -0.278 0.000 1.865 3 T HN 0.610 nan 8.240 nan 0.000 0.453 4 Y N -1.736 118.561 120.300 -0.006 0.000 2.978 4 Y HA 0.492 5.042 4.550 0.000 0.000 0.304 4 Y C -0.196 175.695 175.900 -0.014 0.000 0.957 4 Y CA -0.558 57.539 58.100 -0.005 0.000 1.204 4 Y CB 0.088 38.548 38.460 -0.001 0.000 1.428 4 Y HN 0.260 nan 8.280 nan 0.000 0.584 5 V N 3.999 123.972 119.914 0.098 0.000 2.439 5 V HA 0.502 4.622 4.120 0.000 0.000 0.282 5 V C -1.979 174.126 176.094 0.018 0.000 1.039 5 V CA -1.743 60.592 62.300 0.058 0.000 0.913 5 V CB 1.481 33.333 31.823 0.048 0.000 0.983 5 V HN 0.007 nan 8.190 nan 0.000 0.460 6 P HA 0.379 nan 4.420 nan 0.000 0.280 6 P C -0.765 176.530 177.300 -0.008 0.000 1.244 6 P CA -0.506 62.592 63.100 -0.004 0.000 0.784 6 P CB 0.521 32.212 31.700 -0.015 0.000 0.913 7 K N 1.163 121.561 120.400 -0.002 0.000 2.098 7 K HA 0.251 4.571 4.320 0.000 0.000 0.244 7 K C 0.004 176.605 176.600 0.002 0.000 1.014 7 K CA -0.835 55.452 56.287 -0.001 0.000 0.917 7 K CB 0.372 32.874 32.500 0.002 0.000 1.072 7 K HN 0.388 nan 8.250 nan 0.000 0.477 8 Q N 0.876 120.680 119.800 0.006 0.000 2.478 8 Q HA -0.052 4.288 4.340 0.000 0.000 0.323 8 Q C -0.492 175.521 176.000 0.022 0.000 1.087 8 Q CA -0.011 55.800 55.803 0.013 0.000 1.056 8 Q CB -0.120 28.628 28.738 0.018 0.000 1.018 8 Q HN 0.215 nan 8.270 nan 0.000 0.387 9 V N 2.867 122.797 119.914 0.027 0.000 2.498 9 V HA 0.050 4.170 4.120 0.000 0.000 0.279 9 V C 0.278 176.409 176.094 0.062 0.000 1.048 9 V CA -0.411 61.912 62.300 0.039 0.000 0.967 9 V CB 1.413 33.259 31.823 0.038 0.000 0.988 9 V HN 0.668 nan 8.190 nan 0.000 0.473 10 E N 7.457 127.696 120.200 0.064 0.000 2.129 10 E HA 0.277 4.627 4.350 0.000 0.000 0.283 10 E C -2.139 174.531 176.600 0.117 0.000 1.080 10 E CA -1.521 54.928 56.400 0.083 0.000 0.867 10 E CB 0.595 30.334 29.700 0.065 0.000 1.056 10 E HN 0.501 nan 8.360 nan 0.000 0.404 11 P HA 0.125 nan 4.420 nan 0.000 0.272 11 P C -0.812 176.636 177.300 0.247 0.000 1.223 11 P CA -0.260 62.974 63.100 0.224 0.000 0.784 11 P CB 0.811 32.727 31.700 0.359 0.000 0.923 12 R N 1.395 122.038 120.500 0.237 0.000 2.589 12 R HA 0.451 4.791 4.340 0.000 0.000 0.293 12 R C -0.855 175.613 176.300 0.279 0.000 0.963 12 R CA -0.504 55.752 56.100 0.261 0.000 0.905 12 R CB 0.658 31.072 30.300 0.190 0.000 1.144 12 R HN 0.399 nan 8.270 nan 0.000 0.459 13 W N 2.526 123.871 121.300 0.076 0.000 2.390 13 W HA 0.625 5.285 4.660 0.000 0.000 0.362 13 W C -0.628 175.920 176.519 0.049 0.000 1.206 13 W CA -0.220 57.169 57.345 0.074 0.000 1.355 13 W CB 1.393 30.844 29.460 -0.015 0.000 1.278 13 W HN 0.163 nan 8.180 nan 0.000 0.653 14 V N 3.011 123.075 119.914 0.250 0.000 3.023 14 V HA 0.398 4.518 4.120 0.000 0.000 0.294 14 V C -1.691 174.452 176.094 0.083 0.000 1.324 14 V CA -1.116 61.255 62.300 0.119 0.000 0.979 14 V CB 2.140 33.992 31.823 0.049 0.000 1.093 14 V HN 0.366 nan 8.190 nan 0.000 0.434 15 L N 6.923 128.177 121.223 0.051 0.000 2.385 15 L HA 0.783 5.123 4.340 0.000 0.000 0.273 15 L C -1.264 175.626 176.870 0.034 0.000 0.990 15 L CA -0.444 54.412 54.840 0.027 0.000 0.821 15 L CB 1.590 43.653 42.059 0.006 0.000 1.279 15 L HN 0.820 nan 8.230 nan 0.000 0.412 16 I N 3.397 123.990 120.570 0.039 0.000 2.775 16 I HA 0.399 4.569 4.170 0.000 0.000 0.295 16 I C -2.145 174.001 176.117 0.048 0.000 1.287 16 I CA -0.384 60.936 61.300 0.033 0.000 1.029 16 I CB 2.655 40.661 38.000 0.010 0.000 1.282 16 I HN 0.692 nan 8.210 nan 0.000 0.426 17 D N 5.732 126.160 120.400 0.046 0.000 2.468 17 D HA 0.457 5.097 4.640 0.000 0.000 0.272 17 D C 0.003 176.326 176.300 0.039 0.000 1.221 17 D CA -0.152 53.880 54.000 0.054 0.000 0.860 17 D CB 1.390 42.228 40.800 0.063 0.000 1.190 17 D HN 0.640 nan 8.370 nan 0.000 0.509 18 A N 2.880 125.719 122.820 0.031 0.000 2.416 18 A HA 0.165 4.485 4.320 0.000 0.000 0.252 18 A C 1.714 179.315 177.584 0.028 0.000 1.353 18 A CA 0.404 52.456 52.037 0.025 0.000 0.996 18 A CB -0.653 18.357 19.000 0.017 0.000 0.961 18 A HN 0.636 nan 8.150 nan 0.000 0.523 19 E N -0.073 120.147 120.200 0.035 0.000 2.132 19 E HA -0.260 4.090 4.350 0.000 0.000 0.218 19 E C 1.577 178.194 176.600 0.029 0.000 1.058 19 E CA 2.255 58.676 56.400 0.035 0.000 0.882 19 E CB -1.047 28.675 29.700 0.037 0.000 0.774 19 E HN 0.350 nan 8.360 nan 0.000 0.467 20 G N 0.237 109.052 108.800 0.025 0.000 2.679 20 G HA2 -0.099 3.861 3.960 0.000 0.000 0.212 20 G HA3 -0.099 3.861 3.960 0.000 0.000 0.212 20 G C 0.536 175.449 174.900 0.020 0.000 1.137 20 G CA 0.044 45.157 45.100 0.021 0.000 0.787 20 G HN 0.008 nan 8.290 nan 0.000 0.534 21 K N 0.449 120.862 120.400 0.021 0.000 2.109 21 K HA 0.341 4.661 4.320 0.000 0.000 0.243 21 K C -0.196 176.417 176.600 0.022 0.000 1.006 21 K CA -0.185 56.113 56.287 0.019 0.000 0.917 21 K CB 0.892 33.402 32.500 0.016 0.000 1.081 21 K HN -0.088 nan 8.250 nan 0.000 0.468 22 T N 2.672 117.237 114.554 0.020 0.000 2.727 22 T HA 0.227 4.577 4.350 0.000 0.000 0.298 22 T C 0.480 175.196 174.700 0.027 0.000 0.942 22 T CA -0.632 61.481 62.100 0.023 0.000 0.997 22 T CB -0.238 68.640 68.868 0.017 0.000 0.917 22 T HN 0.416 nan 8.240 nan 0.000 0.487 23 L N 1.601 122.846 121.223 0.037 0.000 2.514 23 L HA 0.507 4.847 4.340 0.000 0.000 0.280 23 L C 1.013 177.908 176.870 0.041 0.000 1.223 23 L CA 0.330 55.197 54.840 0.045 0.000 0.864 23 L CB -0.224 41.875 42.059 0.066 0.000 1.118 23 L HN 0.804 nan 8.230 nan 0.000 0.494 24 G N 2.880 111.702 108.800 0.037 0.000 3.349 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.202 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.202 24 G C 1.158 176.067 174.900 0.015 0.000 1.588 24 G CA 0.159 45.277 45.100 0.029 0.000 1.198 24 G HN 0.637 nan 8.290 nan 0.000 0.588 25 R N 0.242 120.750 120.500 0.012 0.000 2.115 25 R HA 0.119 4.459 4.340 0.000 0.000 0.230 25 R C 2.602 178.903 176.300 0.002 0.000 1.111 25 R CA 1.639 57.742 56.100 0.005 0.000 0.976 25 R CB -0.343 29.960 30.300 0.005 0.000 0.870 25 R HN 0.522 nan 8.270 nan 0.000 0.445 26 L N 0.428 121.655 121.223 0.007 0.000 2.102 26 L HA 0.107 4.447 4.340 0.000 0.000 0.202 26 L C 2.244 179.113 176.870 -0.001 0.000 1.076 26 L CA 1.678 56.519 54.840 0.002 0.000 0.761 26 L CB -0.738 41.326 42.059 0.009 0.000 0.921 26 L HN 0.047 nan 8.230 nan 0.000 0.444 27 A N -0.306 122.520 122.820 0.011 0.000 1.881 27 A HA -0.365 3.955 4.320 0.000 0.000 0.219 27 A C 2.454 180.038 177.584 0.001 0.000 1.215 27 A CA 3.377 55.423 52.037 0.015 0.000 0.648 27 A CB -1.760 17.261 19.000 0.034 0.000 0.832 27 A HN 0.665 nan 8.150 nan 0.000 0.455 28 T N -1.427 113.125 114.554 -0.003 0.000 2.737 28 T HA -0.238 4.112 4.350 0.000 0.000 0.269 28 T C 1.765 176.445 174.700 -0.032 0.000 1.040 28 T CA 1.947 64.038 62.100 -0.016 0.000 1.142 28 T CB -0.480 68.377 68.868 -0.018 0.000 0.861 28 T HN 0.626 nan 8.240 nan 0.000 0.456 29 K N 0.750 121.129 120.400 -0.035 0.000 2.001 29 K HA 0.084 4.404 4.320 0.000 0.000 0.208 29 K C 2.411 178.968 176.600 -0.071 0.000 1.048 29 K CA 1.636 57.890 56.287 -0.054 0.000 0.932 29 K CB -0.465 32.008 32.500 -0.046 0.000 0.715 29 K HN 0.384 nan 8.250 nan 0.000 0.437 30 I N 1.641 122.177 120.570 -0.056 0.000 2.151 30 I HA -0.335 3.835 4.170 0.000 0.000 0.243 30 I C 2.675 178.753 176.117 -0.066 0.000 1.080 30 I CA 1.331 62.591 61.300 -0.067 0.000 1.339 30 I CB -0.578 37.392 38.000 -0.050 0.000 1.039 30 I HN 0.192 nan 8.210 nan 0.000 0.409 31 A N 0.490 123.286 122.820 -0.039 0.000 1.865 31 A HA -0.253 4.067 4.320 0.000 0.000 0.217 31 A C 2.387 179.946 177.584 -0.041 0.000 1.191 31 A CA 2.710 54.732 52.037 -0.025 0.000 0.623 31 A CB -1.296 17.698 19.000 -0.009 0.000 0.826 31 A HN 0.409 nan 8.150 nan 0.000 0.444 32 T N 0.268 114.786 114.554 -0.060 0.000 2.737 32 T HA -0.149 4.201 4.350 0.000 0.000 0.269 32 T C 1.672 176.338 174.700 -0.055 0.000 1.040 32 T CA 1.572 63.627 62.100 -0.075 0.000 1.142 32 T CB -0.285 68.531 68.868 -0.086 0.000 0.861 32 T HN 0.192 nan 8.240 nan 0.000 0.456 33 L N 0.288 121.440 121.223 -0.120 0.000 2.156 33 L HA 0.084 4.424 4.340 0.000 0.000 0.208 33 L C 2.206 179.069 176.870 -0.011 0.000 1.095 33 L CA 1.069 55.793 54.840 -0.192 0.000 0.770 33 L CB -1.311 40.589 42.059 -0.265 0.000 0.914 33 L HN 0.232 nan 8.230 nan 0.000 0.439 34 L N -0.421 120.781 121.223 -0.036 0.000 2.027 34 L HA -0.095 4.245 4.340 0.000 0.000 0.206 34 L C 1.459 178.357 176.870 0.047 0.000 1.074 34 L CA 1.151 55.966 54.840 -0.043 0.000 0.745 34 L CB -0.760 41.263 42.059 -0.061 0.000 0.898 34 L HN 0.255 nan 8.230 nan 0.000 0.433 35 R N -0.685 119.878 120.500 0.106 0.000 2.641 35 R HA 0.242 4.582 4.340 0.000 0.000 0.269 35 R C 0.878 177.371 176.300 0.323 0.000 1.074 35 R CA 0.398 56.666 56.100 0.280 0.000 1.133 35 R CB -0.111 30.281 30.300 0.154 0.000 1.029 35 R HN 0.196 nan 8.270 nan 0.000 0.488 36 G N 1.306 110.460 108.800 0.589 0.000 3.414 36 G HA2 -0.062 3.898 3.960 0.000 0.000 0.258 36 G HA3 -0.062 3.898 3.960 0.000 0.000 0.258 36 G C 0.811 175.862 174.900 0.252 0.000 1.348 36 G CA -0.230 45.111 45.100 0.400 0.000 1.319 36 G HN 0.568 nan 8.290 nan 0.000 0.555 37 K N 0.591 121.008 120.400 0.029 0.000 2.211 37 K HA -0.104 4.216 4.320 0.000 0.000 0.203 37 K C 2.088 178.648 176.600 -0.067 0.000 1.050 37 K CA 0.946 57.039 56.287 -0.323 0.000 0.945 37 K CB 0.009 32.212 32.500 -0.494 0.000 0.732 37 K HN 0.644 nan 8.250 nan 0.000 0.451 38 H N -0.715 118.313 119.070 -0.070 0.000 2.563 38 H HA 0.025 4.581 4.556 0.000 0.000 0.272 38 H C 0.101 175.439 175.328 0.016 0.000 1.005 38 H CA 0.320 56.350 56.048 -0.030 0.000 1.171 38 H CB -0.277 29.476 29.762 -0.015 0.000 1.351 38 H HN -0.033 nan 8.280 nan 0.000 0.602 39 R N 2.197 122.552 120.500 -0.242 0.000 2.387 39 R HA 0.210 4.550 4.340 0.000 0.000 0.314 39 R C -2.082 174.216 176.300 -0.003 0.000 0.958 39 R CA -2.016 53.966 56.100 -0.197 0.000 0.846 39 R CB 1.279 31.426 30.300 -0.255 0.000 1.147 39 R HN 0.004 nan 8.270 nan 0.000 0.447 40 P HA 0.023 nan 4.420 nan 0.000 0.247 40 P C -0.340 177.009 177.300 0.082 0.000 1.225 40 P CA 0.457 63.591 63.100 0.056 0.000 0.768 40 P CB 0.378 32.101 31.700 0.038 0.000 1.020 41 D N -1.546 118.898 120.400 0.074 0.000 2.347 41 D HA -0.045 4.595 4.640 0.000 0.000 0.213 41 D C 0.587 176.948 176.300 0.101 0.000 0.985 41 D CA -0.079 53.961 54.000 0.066 0.000 0.879 41 D CB -0.315 40.503 40.800 0.030 0.000 0.919 41 D HN 0.218 nan 8.370 nan 0.000 0.526 42 W N 2.138 123.419 121.300 -0.033 0.000 2.480 42 W HA -0.033 4.627 4.660 0.000 0.000 0.337 42 W C -0.996 175.514 176.519 -0.014 0.000 1.201 42 W CA 0.919 58.247 57.345 -0.029 0.000 1.309 42 W CB 0.347 29.790 29.460 -0.029 0.000 1.168 42 W HN -0.151 nan 8.180 nan 0.000 0.566 43 T N 7.736 121.699 114.554 -0.985 0.000 3.237 43 T HA 0.147 4.497 4.350 0.000 0.000 0.319 43 T C -1.827 172.139 174.700 -1.224 0.000 1.037 43 T CA -0.809 60.804 62.100 -0.811 0.000 1.048 43 T CB 2.252 70.891 68.868 -0.381 0.000 1.081 43 T HN 0.273 nan 8.240 nan 0.000 0.455 44 P HA 0.051 nan 4.420 nan 0.000 0.240 44 P C 0.495 177.585 177.300 -0.349 0.000 1.190 44 P CA 0.350 63.053 63.100 -0.661 0.000 0.781 44 P CB -0.061 31.551 31.700 -0.145 0.000 0.931 45 N N -1.035 117.491 118.700 -0.291 0.000 2.251 45 N HA 0.131 4.871 4.740 0.000 0.000 0.217 45 N C 0.864 176.280 175.510 -0.158 0.000 1.124 45 N CA -0.365 52.584 53.050 -0.167 0.000 0.843 45 N CB 0.480 38.895 38.487 -0.120 0.000 1.024 45 N HN -0.149 nan 8.380 nan 0.000 0.501 46 V N -0.418 119.366 119.914 -0.217 0.000 3.368 46 V HA 0.441 4.561 4.120 0.000 0.000 0.255 46 V C 0.082 176.098 176.094 -0.130 0.000 1.466 46 V CA 0.578 62.781 62.300 -0.163 0.000 1.095 46 V CB 0.268 31.984 31.823 -0.179 0.000 0.899 46 V HN 0.354 nan 8.190 nan 0.000 0.440 47 A N 1.639 124.366 122.820 -0.156 0.000 2.514 47 A HA -0.162 4.158 4.320 0.000 0.000 0.290 47 A C 0.005 177.555 177.584 -0.056 0.000 1.435 47 A CA 1.205 53.193 52.037 -0.083 0.000 0.728 47 A CB -2.001 16.965 19.000 -0.056 0.000 1.128 47 A HN 1.229 nan 8.150 nan 0.000 0.394 48 M N -0.306 119.266 119.600 -0.046 0.000 3.074 48 M HA 0.610 5.090 4.480 0.000 0.000 0.252 48 M C 0.503 176.835 176.300 0.054 0.000 1.181 48 M CA -0.068 55.233 55.300 0.003 0.000 0.771 48 M CB 0.176 32.770 32.600 -0.010 0.000 1.375 48 M HN 1.043 nan 8.290 nan 0.000 0.512 49 G N -0.477 108.348 108.800 0.042 0.000 2.532 49 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 49 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 49 G C -0.937 173.991 174.900 0.047 0.000 1.349 49 G CA -0.599 44.554 45.100 0.088 0.000 1.038 49 G HN 0.403 nan 8.290 nan 0.000 0.518 50 D N -1.037 119.407 120.400 0.073 0.000 2.329 50 D HA 0.381 5.021 4.640 0.000 0.000 0.246 50 D C -0.586 175.592 176.300 -0.204 0.000 1.111 50 D CA 0.145 54.158 54.000 0.020 0.000 0.941 50 D CB 0.848 41.674 40.800 0.043 0.000 1.169 50 D HN 0.015 nan 8.370 nan 0.000 0.441 51 F N 0.497 120.169 119.950 -0.464 0.000 2.411 51 F HA 0.300 4.827 4.527 0.000 0.000 0.355 51 F C 0.200 175.669 175.800 -0.552 0.000 1.117 51 F CA -0.547 57.005 58.000 -0.746 0.000 1.139 51 F CB 0.992 38.934 39.000 -1.763 0.000 1.120 51 F HN -0.121 nan 8.300 nan 0.000 0.493 52 V N 5.451 125.213 119.914 -0.253 0.000 2.378 52 V HA 0.355 4.475 4.120 0.000 0.000 0.288 52 V C -0.427 175.633 176.094 -0.056 0.000 1.016 52 V CA -0.829 61.395 62.300 -0.128 0.000 0.840 52 V CB 1.569 33.315 31.823 -0.128 0.000 0.994 52 V HN 0.423 nan 8.190 nan 0.000 0.431 53 V N 6.185 126.127 119.914 0.046 0.000 2.407 53 V HA 0.443 4.563 4.120 0.000 0.000 0.278 53 V C -0.004 176.147 176.094 0.095 0.000 1.037 53 V CA -0.417 61.966 62.300 0.138 0.000 0.900 53 V CB 1.769 33.700 31.823 0.180 0.000 0.983 53 V HN 0.588 nan 8.190 nan 0.000 0.459 54 V N 5.983 125.962 119.914 0.108 0.000 2.495 54 V HA 0.536 4.656 4.120 0.000 0.000 0.298 54 V C -0.028 176.184 176.094 0.197 0.000 1.031 54 V CA -0.465 61.894 62.300 0.100 0.000 0.871 54 V CB 1.944 33.784 31.823 0.029 0.000 0.988 54 V HN 0.697 nan 8.190 nan 0.000 0.432 55 V N 2.336 122.359 119.914 0.182 0.000 3.093 55 V HA 0.520 4.640 4.120 0.000 0.000 0.320 55 V C 0.467 176.640 176.094 0.132 0.000 1.093 55 V CA -1.314 61.109 62.300 0.206 0.000 1.016 55 V CB 0.964 32.909 31.823 0.203 0.000 1.096 55 V HN 0.944 nan 8.190 nan 0.000 0.452 56 N N 0.257 119.028 118.700 0.118 0.000 2.669 56 N HA -0.166 4.574 4.740 0.000 0.000 0.266 56 N C 0.464 176.015 175.510 0.068 0.000 1.024 56 N CA 0.421 53.519 53.050 0.081 0.000 0.766 56 N CB -0.489 38.036 38.487 0.064 0.000 0.898 56 N HN 1.084 nan 8.380 nan 0.000 0.548 57 A N 1.498 124.359 122.820 0.068 0.000 2.668 57 A HA 0.221 4.541 4.320 0.000 0.000 0.223 57 A C 0.882 178.492 177.584 0.044 0.000 1.896 57 A CA 0.844 52.908 52.037 0.046 0.000 0.922 57 A CB -0.089 18.930 19.000 0.032 0.000 1.713 57 A HN 0.688 nan 8.150 nan 0.000 0.750 58 D N -2.077 118.345 120.400 0.037 0.000 3.811 58 D HA -0.315 4.325 4.640 0.000 0.000 0.267 58 D C 0.284 176.605 176.300 0.036 0.000 2.116 58 D CA 1.285 55.306 54.000 0.035 0.000 1.069 58 D CB -0.556 40.264 40.800 0.032 0.000 0.935 58 D HN 0.746 nan 8.370 nan 0.000 1.100 59 K N -1.808 118.611 120.400 0.032 0.000 4.104 59 K HA -0.254 4.066 4.320 0.000 0.000 0.367 59 K C 1.006 177.625 176.600 0.032 0.000 0.615 59 K CA 2.024 58.330 56.287 0.031 0.000 1.598 59 K CB -2.075 30.445 32.500 0.033 0.000 1.261 59 K HN 0.751 nan 8.250 nan 0.000 0.503 60 I N 2.222 122.813 120.570 0.035 0.000 2.906 60 I HA -0.057 4.113 4.170 0.000 0.000 0.302 60 I C 0.713 176.852 176.117 0.036 0.000 1.220 60 I CA 0.575 61.897 61.300 0.036 0.000 1.441 60 I CB -0.166 37.860 38.000 0.043 0.000 1.336 60 I HN 0.016 nan 8.210 nan 0.000 0.565 61 R N 4.730 125.249 120.500 0.032 0.000 2.459 61 R HA 0.648 4.988 4.340 0.000 0.000 0.281 61 R C -0.468 175.851 176.300 0.031 0.000 1.050 61 R CA -0.782 55.335 56.100 0.028 0.000 1.055 61 R CB 2.069 32.382 30.300 0.022 0.000 1.045 61 R HN 0.679 nan 8.270 nan 0.000 0.495 62 V N 1.608 121.540 119.914 0.030 0.000 2.789 62 V HA 0.485 4.605 4.120 0.000 0.000 0.311 62 V C 0.068 176.174 176.094 0.019 0.000 1.073 62 V CA -0.489 61.828 62.300 0.028 0.000 0.921 62 V CB 2.223 34.069 31.823 0.037 0.000 1.009 62 V HN 0.969 nan 8.190 nan 0.000 0.426 63 T N 3.169 117.732 114.554 0.014 0.000 2.729 63 T HA 0.695 5.045 4.350 0.000 0.000 0.298 63 T C 1.027 175.731 174.700 0.006 0.000 1.013 63 T CA 0.311 62.416 62.100 0.009 0.000 0.957 63 T CB 0.548 69.420 68.868 0.006 0.000 1.130 63 T HN 2.385 nan 8.240 nan 0.000 0.526 64 G N 0.470 109.272 108.800 0.003 0.000 2.606 64 G HA2 -0.185 3.775 3.960 0.000 0.000 0.285 64 G HA3 -0.185 3.775 3.960 0.000 0.000 0.285 64 G C -0.453 174.447 174.900 0.001 0.000 1.311 64 G CA -0.046 45.054 45.100 0.000 0.000 0.922 64 G HN 0.825 nan 8.290 nan 0.000 0.559 65 K N 1.175 121.574 120.400 -0.002 0.000 2.281 65 K HA 0.438 4.758 4.320 0.000 0.000 0.272 65 K C 0.116 176.714 176.600 -0.004 0.000 1.048 65 K CA -0.231 56.055 56.287 -0.001 0.000 0.898 65 K CB 0.896 33.395 32.500 -0.002 0.000 1.128 65 K HN 0.538 nan 8.250 nan 0.000 0.460 66 K N 4.545 124.945 120.400 0.000 0.000 3.278 66 K HA 0.255 4.575 4.320 0.000 0.000 0.200 66 K C -0.459 176.148 176.600 0.010 0.000 1.107 66 K CA -0.322 55.964 56.287 -0.002 0.000 0.923 66 K CB 0.324 32.822 32.500 -0.003 0.000 0.787 66 K HN 0.227 nan 8.250 nan 0.000 0.481 67 L N 0.373 121.601 121.223 0.008 0.000 2.272 67 L HA 0.339 4.679 4.340 0.000 0.000 0.289 67 L C 0.537 177.411 176.870 0.007 0.000 1.032 67 L CA -0.462 54.386 54.840 0.013 0.000 0.810 67 L CB 0.710 42.775 42.059 0.010 0.000 1.205 67 L HN 0.299 nan 8.230 nan 0.000 0.422 68 E N 0.405 120.612 120.200 0.011 0.000 3.049 68 E HA -0.332 4.018 4.350 0.000 0.000 0.272 68 E C 0.969 177.565 176.600 -0.008 0.000 1.051 68 E CA 1.004 57.406 56.400 0.005 0.000 0.813 68 E CB -0.410 29.292 29.700 0.005 0.000 1.409 68 E HN 0.791 nan 8.360 nan 0.000 0.454 69 Q N 0.171 119.962 119.800 -0.014 0.000 2.178 69 Q HA 0.012 4.352 4.340 0.000 0.000 0.195 69 Q C 1.037 177.007 176.000 -0.050 0.000 0.960 69 Q CA 0.612 56.400 55.803 -0.026 0.000 0.843 69 Q CB 0.101 28.827 28.738 -0.020 0.000 0.927 69 Q HN 0.030 nan 8.270 nan 0.000 0.487 70 K N 2.086 122.446 120.400 -0.066 0.000 2.278 70 K HA 0.072 4.392 4.320 0.000 0.000 0.289 70 K C -0.731 175.763 176.600 -0.178 0.000 1.080 70 K CA 0.137 56.338 56.287 -0.144 0.000 0.934 70 K CB 0.031 32.435 32.500 -0.160 0.000 1.093 70 K HN -0.055 nan 8.250 nan 0.000 0.459 71 I N 6.423 126.891 120.570 -0.170 0.000 2.297 71 I HA 0.073 4.243 4.170 0.000 0.000 0.291 71 I C -0.399 175.625 176.117 -0.155 0.000 1.033 71 I CA -0.649 60.587 61.300 -0.107 0.000 1.253 71 I CB 0.325 38.300 38.000 -0.041 0.000 1.396 71 I HN 0.573 nan 8.210 nan 0.000 0.476 72 Y N 5.530 125.868 120.300 0.063 0.000 2.640 72 Y HA 0.034 4.584 4.550 0.000 0.000 0.355 72 Y C 1.853 177.816 175.900 0.105 0.000 1.088 72 Y CA 0.176 58.330 58.100 0.090 0.000 1.443 72 Y CB 0.441 39.004 38.460 0.171 0.000 1.224 72 Y HN 0.552 nan 8.280 nan 0.000 0.516 73 T N 2.328 116.980 114.554 0.164 0.000 2.809 73 T HA -0.121 4.229 4.350 0.000 0.000 0.260 73 T C 1.866 176.701 174.700 0.226 0.000 1.039 73 T CA 0.730 62.915 62.100 0.142 0.000 1.141 73 T CB 0.034 68.942 68.868 0.066 0.000 0.869 73 T HN 0.620 nan 8.240 nan 0.000 0.437 74 R N -0.062 120.537 120.500 0.166 0.000 2.839 74 R HA -0.224 4.116 4.340 0.000 0.000 0.092 74 R C -0.125 176.184 176.300 0.014 0.000 0.475 74 R CA 1.883 58.019 56.100 0.060 0.000 0.301 74 R CB -1.779 28.537 30.300 0.028 0.000 0.587 74 R HN 0.470 nan 8.270 nan 0.000 0.252 75 Y N 0.768 121.079 120.300 0.019 0.000 2.518 75 Y HA 0.389 4.939 4.550 0.000 0.000 0.344 75 Y C 0.469 176.378 175.900 0.015 0.000 0.982 75 Y CA -0.895 57.215 58.100 0.015 0.000 1.234 75 Y CB 1.390 39.864 38.460 0.023 0.000 1.114 75 Y HN -0.065 nan 8.280 nan 0.000 0.515 76 S N 2.473 118.239 115.700 0.110 0.000 2.422 76 S HA 0.465 4.935 4.470 0.000 0.000 0.298 76 S C 1.171 175.830 174.600 0.098 0.000 1.118 76 S CA -0.150 58.105 58.200 0.092 0.000 1.083 76 S CB 0.358 63.593 63.200 0.058 0.000 0.971 76 S HN 0.963 nan 8.310 nan 0.000 0.478 77 G N 3.494 112.355 108.800 0.102 0.000 2.705 77 G HA2 -0.043 3.917 3.960 0.000 0.000 0.214 77 G HA3 -0.043 3.917 3.960 0.000 0.000 0.214 77 G C 0.610 175.624 174.900 0.190 0.000 1.321 77 G CA 1.755 46.897 45.100 0.071 0.000 0.826 77 G HN 1.088 nan 8.290 nan 0.000 0.595 78 Y N -1.235 119.081 120.300 0.028 0.000 2.719 78 Y HA 0.169 4.719 4.550 0.000 0.000 0.324 78 Y C -1.580 174.328 175.900 0.014 0.000 0.893 78 Y CA 0.374 58.484 58.100 0.018 0.000 0.901 78 Y CB -0.929 37.541 38.460 0.017 0.000 1.413 78 Y HN 0.385 nan 8.280 nan 0.000 0.558 79 P HA 0.661 nan 4.420 nan 0.000 0.302 79 P C 0.951 178.318 177.300 0.113 0.000 1.237 79 P CA 1.168 64.381 63.100 0.188 0.000 0.956 79 P CB 2.095 34.029 31.700 0.390 0.000 1.466 80 G N -0.698 108.174 108.800 0.120 0.000 4.362 80 G HA2 0.208 4.168 3.960 0.000 0.000 0.220 80 G HA3 0.208 4.168 3.960 0.000 0.000 0.220 80 G C 0.142 175.085 174.900 0.070 0.000 0.795 80 G CA 0.001 45.147 45.100 0.077 0.000 0.920 80 G HN 0.542 nan 8.290 nan 0.000 0.715 81 G N 1.286 110.138 108.800 0.086 0.000 2.588 81 G HA2 0.618 4.578 3.960 0.000 0.000 0.312 81 G HA3 0.618 4.578 3.960 0.000 0.000 0.312 81 G C 0.106 175.047 174.900 0.067 0.000 1.257 81 G CA -0.610 44.528 45.100 0.063 0.000 0.994 81 G HN 0.818 nan 8.290 nan 0.000 0.498 82 L N 1.019 122.276 121.223 0.057 0.000 3.029 82 L HA 0.444 4.785 4.340 0.000 0.000 0.231 82 L C 0.813 177.722 176.870 0.065 0.000 1.327 82 L CA -1.690 53.189 54.840 0.065 0.000 1.166 82 L CB -0.486 41.603 42.059 0.051 0.000 1.532 82 L HN 0.500 nan 8.230 nan 0.000 0.473 83 K N 2.853 123.289 120.400 0.059 0.000 2.386 83 K HA -0.154 4.166 4.320 0.000 0.000 0.255 83 K C -0.509 176.122 176.600 0.051 0.000 1.134 83 K CA 1.005 57.312 56.287 0.033 0.000 1.203 83 K CB 0.218 32.717 32.500 -0.002 0.000 0.768 83 K HN 0.720 nan 8.250 nan 0.000 0.501 84 K N 5.795 126.214 120.400 0.031 0.000 2.292 84 K HA 0.473 4.793 4.320 0.000 0.000 0.257 84 K C -0.363 176.256 176.600 0.032 0.000 0.940 84 K CA -0.830 55.487 56.287 0.050 0.000 0.811 84 K CB 1.114 33.639 32.500 0.043 0.000 1.120 84 K HN 0.400 nan 8.250 nan 0.000 0.428 85 I N 0.888 121.499 120.570 0.068 0.000 2.468 85 I HA 0.325 4.495 4.170 0.000 0.000 0.285 85 I C -2.564 173.636 176.117 0.140 0.000 1.039 85 I CA -2.691 58.649 61.300 0.066 0.000 1.074 85 I CB 1.809 39.821 38.000 0.020 0.000 1.228 85 I HN 0.395 nan 8.210 nan 0.000 0.436 86 P HA 0.117 nan 4.420 nan 0.000 0.275 86 P C 1.023 178.411 177.300 0.147 0.000 1.228 86 P CA -0.363 62.790 63.100 0.089 0.000 0.786 86 P CB 1.950 33.675 31.700 0.041 0.000 0.927 87 L N 1.982 123.304 121.223 0.165 0.000 2.011 87 L HA -0.322 4.018 4.340 0.000 0.000 0.225 87 L C 2.427 179.377 176.870 0.134 0.000 1.084 87 L CA 2.043 57.015 54.840 0.221 0.000 0.791 87 L CB -0.550 41.597 42.059 0.148 0.000 0.898 87 L HN 0.497 nan 8.230 nan 0.000 0.440 88 E N -0.604 119.643 120.200 0.078 0.000 2.170 88 E HA -0.358 3.992 4.350 0.000 0.000 0.229 88 E C 2.204 178.827 176.600 0.038 0.000 1.074 88 E CA 2.087 58.516 56.400 0.047 0.000 0.930 88 E CB -0.206 29.511 29.700 0.029 0.000 0.806 88 E HN 0.363 nan 8.360 nan 0.000 0.478 89 K N 0.053 120.474 120.400 0.036 0.000 2.032 89 K HA -0.130 4.190 4.320 0.000 0.000 0.209 89 K C 2.139 178.734 176.600 -0.008 0.000 1.048 89 K CA 1.075 57.366 56.287 0.006 0.000 0.927 89 K CB -0.329 32.174 32.500 0.005 0.000 0.712 89 K HN 0.214 nan 8.250 nan 0.000 0.441 90 M N 0.647 120.272 119.600 0.040 0.000 2.195 90 M HA -0.193 4.287 4.480 0.000 0.000 0.260 90 M C 2.194 178.497 176.300 0.005 0.000 1.066 90 M CA 1.446 56.762 55.300 0.027 0.000 1.089 90 M CB -0.653 31.979 32.600 0.053 0.000 1.377 90 M HN 0.085 nan 8.290 nan 0.000 0.411 91 L N -1.176 120.059 121.223 0.020 0.000 2.127 91 L HA -0.024 4.316 4.340 0.000 0.000 0.203 91 L C 2.739 179.602 176.870 -0.012 0.000 1.080 91 L CA 0.804 55.653 54.840 0.014 0.000 0.768 91 L CB -0.975 41.103 42.059 0.031 0.000 0.924 91 L HN 0.195 nan 8.230 nan 0.000 0.444 92 A N -1.021 121.786 122.820 -0.022 0.000 1.892 92 A HA -0.171 4.149 4.320 0.000 0.000 0.218 92 A C 1.577 179.109 177.584 -0.087 0.000 1.188 92 A CA 2.122 54.134 52.037 -0.042 0.000 0.631 92 A CB -0.617 18.360 19.000 -0.039 0.000 0.822 92 A HN 0.348 nan 8.150 nan 0.000 0.447 93 T N -0.051 114.411 114.554 -0.154 0.000 2.797 93 T HA 0.435 4.785 4.350 0.000 0.000 0.279 93 T C -0.136 174.307 174.700 -0.428 0.000 0.991 93 T CA -0.190 61.711 62.100 -0.333 0.000 0.979 93 T CB 0.024 68.628 68.868 -0.440 0.000 0.943 93 T HN 0.654 nan 8.240 nan 0.000 0.444 94 H N 3.236 122.294 119.070 -0.020 0.000 1.768 94 H HA -0.123 4.433 4.556 0.000 0.000 0.305 94 H C -2.478 172.822 175.328 -0.046 0.000 0.768 94 H CA -0.517 55.514 56.048 -0.028 0.000 1.023 94 H CB -1.068 28.675 29.762 -0.032 0.000 1.484 94 H HN 0.474 nan 8.280 nan 0.000 0.250 95 P HA -0.157 nan 4.420 nan 0.000 0.323 95 P C 1.134 178.434 177.300 0.000 0.000 1.435 95 P CA 1.046 64.159 63.100 0.022 0.000 0.853 95 P CB 0.266 31.979 31.700 0.022 0.000 2.066 96 E N -1.439 118.753 120.200 -0.014 0.000 3.603 96 E HA -0.337 4.013 4.350 0.000 0.000 0.295 96 E C 1.246 177.782 176.600 -0.107 0.000 0.720 96 E CA 1.501 57.873 56.400 -0.048 0.000 0.983 96 E CB -1.810 27.863 29.700 -0.044 0.000 1.514 96 E HN 0.365 nan 8.360 nan 0.000 0.455 97 R N 0.849 121.261 120.500 -0.147 0.000 2.066 97 R HA 0.025 4.365 4.340 0.000 0.000 0.224 97 R C 2.828 178.930 176.300 -0.329 0.000 1.122 97 R CA 1.534 57.440 56.100 -0.324 0.000 0.974 97 R CB -0.756 29.306 30.300 -0.396 0.000 0.871 97 R HN 0.338 nan 8.270 nan 0.000 0.435 98 V N 0.661 120.457 119.914 -0.197 0.000 2.236 98 V HA -0.335 3.786 4.120 0.000 0.000 0.255 98 V C 2.408 178.519 176.094 0.028 0.000 1.068 98 V CA 2.003 64.272 62.300 -0.052 0.000 1.044 98 V CB -1.100 30.750 31.823 0.044 0.000 0.653 98 V HN 0.223 nan 8.190 nan 0.000 0.448 99 L N -0.127 121.099 121.223 0.004 0.000 2.027 99 L HA -0.134 4.206 4.340 0.000 0.000 0.206 99 L C 2.931 179.825 176.870 0.040 0.000 1.074 99 L CA 2.469 57.324 54.840 0.025 0.000 0.745 99 L CB -0.749 41.309 42.059 -0.002 0.000 0.898 99 L HN 0.545 nan 8.230 nan 0.000 0.433 100 E N -0.999 119.200 120.200 -0.002 0.000 2.033 100 E HA -0.287 4.063 4.350 0.000 0.000 0.199 100 E C 2.055 178.792 176.600 0.228 0.000 1.011 100 E CA 1.554 58.016 56.400 0.103 0.000 0.815 100 E CB -0.179 29.549 29.700 0.047 0.000 0.755 100 E HN 0.506 nan 8.360 nan 0.000 0.451 101 H N 0.166 119.276 119.070 0.065 0.000 2.265 101 H HA -0.147 4.409 4.556 0.000 0.000 0.295 101 H C 2.116 177.493 175.328 0.081 0.000 1.084 101 H CA 1.576 57.645 56.048 0.034 0.000 1.261 101 H CB -0.845 28.906 29.762 -0.018 0.000 1.360 101 H HN 0.258 nan 8.280 nan 0.000 0.487 102 A N 0.479 123.444 122.820 0.242 0.000 1.873 102 A HA -0.170 4.150 4.320 0.000 0.000 0.218 102 A C 2.912 180.571 177.584 0.126 0.000 1.193 102 A CA 2.329 54.466 52.037 0.166 0.000 0.629 102 A CB -1.008 18.075 19.000 0.138 0.000 0.826 102 A HN 0.246 nan 8.150 nan 0.000 0.447 103 V N 0.449 120.445 119.914 0.137 0.000 2.295 103 V HA -0.278 3.842 4.120 0.000 0.000 0.246 103 V C 2.546 178.742 176.094 0.171 0.000 1.049 103 V CA 2.343 64.721 62.300 0.131 0.000 1.024 103 V CB -0.753 31.137 31.823 0.112 0.000 0.648 103 V HN 0.671 nan 8.190 nan 0.000 0.447 104 K N 0.655 121.196 120.400 0.233 0.000 2.032 104 K HA -0.196 4.124 4.320 0.000 0.000 0.209 104 K C 2.109 178.710 176.600 0.001 0.000 1.048 104 K CA 1.886 58.213 56.287 0.066 0.000 0.927 104 K CB -0.709 31.632 32.500 -0.265 0.000 0.712 104 K HN 0.516 nan 8.250 nan 0.000 0.441 105 G N 0.688 109.499 108.800 0.019 0.000 2.501 105 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 105 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 105 G C 1.161 176.068 174.900 0.011 0.000 1.114 105 G CA 0.654 45.755 45.100 0.002 0.000 0.757 105 G HN 0.332 nan 8.290 nan 0.000 0.559 106 M N -0.022 119.597 119.600 0.031 0.000 2.356 106 M HA 0.395 4.875 4.480 0.000 0.000 0.262 106 M C -0.182 176.131 176.300 0.023 0.000 1.097 106 M CA 0.001 55.314 55.300 0.021 0.000 0.991 106 M CB 0.640 33.253 32.600 0.022 0.000 1.450 106 M HN -0.069 nan 8.290 nan 0.000 0.495 107 L N 1.840 123.083 121.223 0.033 0.000 2.360 107 L HA 0.502 4.842 4.340 0.000 0.000 0.271 107 L C -1.824 175.059 176.870 0.023 0.000 1.057 107 L CA -2.066 52.797 54.840 0.039 0.000 0.803 107 L CB 0.459 42.560 42.059 0.071 0.000 1.207 107 L HN -0.053 nan 8.230 nan 0.000 0.445 108 P HA 0.049 nan 4.420 nan 0.000 0.270 108 P C -0.491 176.815 177.300 0.010 0.000 1.223 108 P CA -0.353 62.763 63.100 0.027 0.000 0.785 108 P CB 0.464 32.196 31.700 0.053 0.000 0.923 109 K N 0.157 120.556 120.400 -0.000 0.000 2.444 109 K HA 0.176 4.496 4.320 0.000 0.000 0.193 109 K C 1.114 177.703 176.600 -0.018 0.000 1.024 109 K CA -0.064 56.213 56.287 -0.018 0.000 1.077 109 K CB -0.245 32.243 32.500 -0.020 0.000 0.833 109 K HN 0.455 nan 8.250 nan 0.000 0.517 110 G N 2.358 111.154 108.800 -0.007 0.000 2.509 110 G HA2 0.190 4.150 3.960 0.000 0.000 0.269 110 G HA3 0.190 4.150 3.960 0.000 0.000 0.269 110 G C -1.791 173.104 174.900 -0.009 0.000 1.416 110 G CA -1.047 44.048 45.100 -0.008 0.000 1.052 110 G HN -0.129 nan 8.290 nan 0.000 0.542 111 P HA -0.076 nan 4.420 nan 0.000 0.214 111 P C 2.154 179.454 177.300 0.000 0.000 1.162 111 P CA 0.378 63.475 63.100 -0.005 0.000 0.879 111 P CB 0.044 31.741 31.700 -0.006 0.000 0.786 112 L N 0.115 121.337 121.223 -0.002 0.000 2.012 112 L HA -0.071 4.269 4.340 0.000 0.000 0.210 112 L C 2.254 179.132 176.870 0.013 0.000 1.073 112 L CA 2.443 57.282 54.840 -0.001 0.000 0.748 112 L CB -1.909 40.145 42.059 -0.009 0.000 0.891 112 L HN -0.003 nan 8.230 nan 0.000 0.431 113 G N -0.487 108.324 108.800 0.019 0.000 2.513 113 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 113 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 113 G C 1.776 176.700 174.900 0.040 0.000 1.160 113 G CA 1.049 46.167 45.100 0.029 0.000 0.767 113 G HN 0.453 nan 8.290 nan 0.000 0.571 114 R N -0.400 120.114 120.500 0.022 0.000 2.115 114 R HA 0.042 4.382 4.340 0.000 0.000 0.230 114 R C 2.663 179.008 176.300 0.075 0.000 1.111 114 R CA 1.030 57.154 56.100 0.040 0.000 0.976 114 R CB -0.245 30.060 30.300 0.008 0.000 0.870 114 R HN 0.297 nan 8.270 nan 0.000 0.445 115 R N 0.974 121.495 120.500 0.035 0.000 2.081 115 R HA -0.077 4.263 4.340 0.000 0.000 0.235 115 R C 2.135 178.422 176.300 -0.021 0.000 1.131 115 R CA 1.213 57.319 56.100 0.011 0.000 0.960 115 R CB -0.149 30.148 30.300 -0.006 0.000 0.856 115 R HN 0.169 nan 8.270 nan 0.000 0.436 116 L N -0.562 120.653 121.223 -0.014 0.000 2.056 116 L HA -0.151 4.189 4.340 0.000 0.000 0.207 116 L C 2.249 179.081 176.870 -0.063 0.000 1.078 116 L CA 1.017 55.816 54.840 -0.068 0.000 0.749 116 L CB -0.556 41.495 42.059 -0.014 0.000 0.901 116 L HN 0.209 nan 8.230 nan 0.000 0.433 117 F N 1.283 121.175 119.950 -0.097 0.000 2.449 117 F HA -0.200 4.327 4.527 0.000 0.000 0.299 117 F C 2.148 177.885 175.800 -0.105 0.000 1.092 117 F CA 1.386 59.331 58.000 -0.091 0.000 1.446 117 F CB -0.171 38.793 39.000 -0.060 0.000 1.084 117 F HN -0.059 nan 8.300 nan 0.000 0.567 118 K N -0.287 120.047 120.400 -0.111 0.000 2.314 118 K HA 0.069 4.389 4.320 0.000 0.000 0.198 118 K C 1.480 177.932 176.600 -0.247 0.000 1.045 118 K CA 0.203 56.397 56.287 -0.154 0.000 0.988 118 K CB 0.064 32.553 32.500 -0.019 0.000 0.783 118 K HN 0.134 nan 8.250 nan 0.000 0.484 119 R N 1.102 121.363 120.500 -0.398 0.000 2.328 119 R HA 0.100 4.440 4.340 0.000 0.000 0.200 119 R C 0.365 176.377 176.300 -0.481 0.000 0.983 119 R CA 0.222 55.896 56.100 -0.710 0.000 1.062 119 R CB -0.325 29.226 30.300 -1.248 0.000 0.956 119 R HN 0.156 nan 8.270 nan 0.000 0.479 120 L N 1.758 122.734 121.223 -0.412 0.000 2.280 120 L HA 0.361 4.701 4.340 0.000 0.000 0.287 120 L C -0.798 175.856 176.870 -0.360 0.000 1.023 120 L CA -0.395 54.216 54.840 -0.381 0.000 0.819 120 L CB 1.300 43.072 42.059 -0.478 0.000 1.212 120 L HN -0.228 nan 8.230 nan 0.000 0.420 121 K N 4.701 124.962 120.400 -0.232 0.000 2.425 121 K HA 0.426 4.746 4.320 0.000 0.000 0.259 121 K C -1.356 175.025 176.600 -0.364 0.000 0.978 121 K CA -0.443 55.669 56.287 -0.293 0.000 0.883 121 K CB 1.657 34.095 32.500 -0.104 0.000 1.110 121 K HN 0.402 nan 8.250 nan 0.000 0.436 122 V N 5.773 125.353 119.914 -0.556 0.000 2.417 122 V HA 0.469 4.589 4.120 0.000 0.000 0.291 122 V C -0.999 174.761 176.094 -0.556 0.000 1.024 122 V CA -0.777 61.290 62.300 -0.387 0.000 0.861 122 V CB 1.026 32.702 31.823 -0.245 0.000 0.985 122 V HN 0.542 nan 8.190 nan 0.000 0.436 123 Y N 1.754 122.066 120.300 0.020 0.000 2.425 123 Y HA 0.624 5.174 4.550 0.000 0.000 0.344 123 Y C 0.515 176.437 175.900 0.037 0.000 0.969 123 Y CA -0.934 57.187 58.100 0.034 0.000 1.052 123 Y CB 1.998 40.505 38.460 0.078 0.000 1.215 123 Y HN 0.632 nan 8.280 nan 0.000 0.451 124 A N 2.827 125.750 122.820 0.171 0.000 3.030 124 A HA 0.406 4.726 4.320 0.000 0.000 0.273 124 A C 0.965 178.619 177.584 0.117 0.000 1.841 124 A CA 0.422 52.526 52.037 0.112 0.000 1.479 124 A CB -1.309 17.738 19.000 0.077 0.000 1.048 124 A HN 0.946 nan 8.150 nan 0.000 0.612 125 G N 1.949 110.828 108.800 0.133 0.000 2.466 125 G HA2 0.360 4.320 3.960 0.000 0.000 0.279 125 G HA3 0.360 4.320 3.960 0.000 0.000 0.279 125 G C -1.474 173.464 174.900 0.062 0.000 1.410 125 G CA -0.536 44.627 45.100 0.106 0.000 1.065 125 G HN 0.488 nan 8.290 nan 0.000 0.547 126 P HA 0.140 nan 4.420 nan 0.000 0.323 126 P C -0.840 176.469 177.300 0.014 0.000 1.319 126 P CA -0.178 62.951 63.100 0.047 0.000 0.741 126 P CB 0.249 31.964 31.700 0.025 0.000 1.545 127 D N -0.828 119.547 120.400 -0.041 0.000 6.013 127 D HA -0.128 4.512 4.640 0.000 0.000 0.242 127 D C 0.017 176.196 176.300 -0.202 0.000 1.609 127 D CA 0.624 54.518 54.000 -0.176 0.000 1.473 127 D CB -1.192 39.526 40.800 -0.137 0.000 0.711 127 D HN 0.674 nan 8.370 nan 0.000 0.388 128 H N -0.368 118.592 119.070 -0.184 0.000 2.375 128 H HA 0.300 4.856 4.556 0.000 0.000 0.230 128 H C -2.574 172.549 175.328 -0.341 0.000 1.511 128 H CA -1.819 53.955 56.048 -0.456 0.000 1.215 128 H CB 0.029 29.703 29.762 -0.146 0.000 1.580 128 H HN 0.028 nan 8.280 nan 0.000 0.537 129 P HA -0.119 nan 4.420 nan 0.000 0.237 129 P C 0.339 177.646 177.300 0.011 0.000 1.149 129 P CA 1.293 64.295 63.100 -0.164 0.000 1.254 129 P CB -0.687 30.938 31.700 -0.125 0.000 1.382 130 H N 1.146 120.184 119.070 -0.054 0.000 5.308 130 H HA 0.075 4.631 4.556 0.000 0.000 0.592 130 H C -1.448 173.930 175.328 0.082 0.000 1.518 130 H CA -0.201 55.865 56.048 0.031 0.000 1.325 130 H CB -0.518 29.282 29.762 0.064 0.000 4.205 130 H HN 0.347 nan 8.280 nan 0.000 0.650 131 Q N 0.489 120.204 119.800 -0.142 0.000 2.347 131 Q HA 0.705 5.045 4.340 0.000 0.000 0.271 131 Q C -0.087 175.762 176.000 -0.252 0.000 1.064 131 Q CA 0.206 55.832 55.803 -0.295 0.000 0.800 131 Q CB 2.410 31.104 28.738 -0.074 0.000 1.304 131 Q HN 0.370 nan 8.270 nan 0.000 0.438 132 A N 2.790 125.378 122.820 -0.387 0.000 1.920 132 A HA 0.080 4.400 4.320 0.000 0.000 0.209 132 A C 0.486 177.919 177.584 -0.253 0.000 1.229 132 A CA 0.696 52.562 52.037 -0.286 0.000 0.671 132 A CB 0.358 19.175 19.000 -0.305 0.000 0.886 132 A HN 0.640 nan 8.150 nan 0.000 0.461 133 Q N -0.698 118.888 119.800 -0.357 0.000 2.351 133 Q HA 0.601 4.941 4.340 0.000 0.000 0.273 133 Q C -0.763 175.155 176.000 -0.135 0.000 1.077 133 Q CA -0.801 54.878 55.803 -0.206 0.000 0.843 133 Q CB 1.157 29.786 28.738 -0.182 0.000 1.367 133 Q HN 0.474 nan 8.270 nan 0.000 0.449 134 R N 0.323 120.816 120.500 -0.012 0.000 2.452 134 R HA 0.266 4.606 4.340 0.000 0.000 0.361 134 R C -2.682 173.656 176.300 0.062 0.000 0.918 134 R CA -0.923 55.198 56.100 0.034 0.000 1.080 134 R CB -0.121 30.186 30.300 0.013 0.000 1.471 134 R HN 0.356 nan 8.270 nan 0.000 0.633 135 P HA -0.106 nan 4.420 nan 0.000 0.255 135 P C -0.504 176.831 177.300 0.059 0.000 1.173 135 P CA 0.583 63.722 63.100 0.065 0.000 0.780 135 P CB 0.713 32.457 31.700 0.074 0.000 0.758 136 E N 3.491 123.721 120.200 0.050 0.000 2.366 136 E HA 0.029 4.379 4.350 0.000 0.000 0.266 136 E C -0.241 176.381 176.600 0.035 0.000 1.015 136 E CA -0.149 56.278 56.400 0.044 0.000 0.906 136 E CB 0.378 30.105 29.700 0.046 0.000 0.979 136 E HN 0.249 nan 8.360 nan 0.000 0.443 137 K N 3.832 124.248 120.400 0.027 0.000 2.208 137 K HA 0.467 4.787 4.320 0.000 0.000 0.247 137 K C -1.274 175.333 176.600 0.011 0.000 0.953 137 K CA -0.756 55.540 56.287 0.015 0.000 0.837 137 K CB 0.890 33.390 32.500 0.000 0.000 1.131 137 K HN 0.441 nan 8.250 nan 0.000 0.431 138 L N 2.434 123.661 121.223 0.007 0.000 2.333 138 L HA 0.647 4.987 4.340 0.000 0.000 0.280 138 L C -0.173 176.696 176.870 -0.001 0.000 1.004 138 L CA 0.182 55.026 54.840 0.007 0.000 0.820 138 L CB 1.668 43.733 42.059 0.011 0.000 1.247 138 L HN 0.957 nan 8.230 nan 0.000 0.416 139 E N 0.000 120.199 120.200 -0.002 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440