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 2agj_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT LSLSPGERAT LScRASETVS NDKVAWYQQK PGQAPRLLIY DATA SEQUENCE GASSRATGIP DRFSGSGSGT DFTLSISGLE PEDFVVYYcQ QYASSPRTFG DATA SEQUENCE QGTKVEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGEC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.000 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 3.965 124.530 120.570 -0.009 0.000 2.291 2 I HA 0.306 4.478 4.170 0.004 0.000 0.292 2 I C 0.029 176.140 176.117 -0.009 0.000 1.064 2 I CA -1.066 60.226 61.300 -0.014 0.000 1.269 2 I CB 1.101 39.078 38.000 -0.038 0.000 1.418 2 I HN 0.216 nan 8.210 nan 0.000 0.485 3 V N 7.470 127.387 119.914 0.006 0.000 2.583 3 V HA 0.193 4.315 4.120 0.004 0.000 0.287 3 V C 0.067 176.170 176.094 0.015 0.000 1.051 3 V CA -0.449 61.861 62.300 0.017 0.000 1.010 3 V CB 1.403 33.241 31.823 0.025 0.000 0.988 3 V HN 0.351 nan 8.190 nan 0.000 0.478 4 L N 4.141 125.376 121.223 0.020 0.000 2.325 4 L HA 0.522 4.864 4.340 0.004 0.000 0.281 4 L C 0.234 177.133 176.870 0.047 0.000 1.004 4 L CA 0.302 55.151 54.840 0.016 0.000 0.823 4 L CB 1.697 43.741 42.059 -0.025 0.000 1.236 4 L HN 0.700 nan 8.230 nan 0.000 0.415 5 T N 3.832 118.421 114.554 0.058 0.000 2.772 5 T HA 0.488 4.840 4.350 0.004 0.000 0.288 5 T C -0.261 174.492 174.700 0.089 0.000 0.994 5 T CA -0.430 61.713 62.100 0.071 0.000 0.951 5 T CB 0.877 69.784 68.868 0.065 0.000 0.933 5 T HN 0.441 nan 8.240 nan 0.000 0.447 6 Q N 1.997 121.855 119.800 0.098 0.000 2.274 6 Q HA 0.712 5.054 4.340 0.004 0.000 0.260 6 Q C -0.557 175.509 176.000 0.111 0.000 0.974 6 Q CA -0.766 55.112 55.803 0.125 0.000 0.876 6 Q CB 1.785 30.603 28.738 0.134 0.000 1.297 6 Q HN 0.801 nan 8.270 nan 0.000 0.446 7 S N 1.036 116.806 115.700 0.117 0.000 2.547 7 S HA 0.648 5.120 4.470 0.004 0.000 0.270 7 S C -2.903 171.746 174.600 0.082 0.000 1.150 7 S CA -1.298 56.954 58.200 0.088 0.000 0.850 7 S CB 1.732 64.975 63.200 0.071 0.000 1.118 7 S HN 0.346 nan 8.310 nan 0.000 0.461 8 P HA 0.305 nan 4.420 nan 0.000 0.274 8 P C 1.078 178.419 177.300 0.069 0.000 1.256 8 P CA -0.202 62.933 63.100 0.059 0.000 0.795 8 P CB 0.269 31.998 31.700 0.048 0.000 1.038 9 G N -0.107 108.731 108.800 0.064 0.000 2.404 9 G HA2 -0.072 3.891 3.960 0.004 0.000 0.215 9 G HA3 -0.072 3.891 3.960 0.004 0.000 0.215 9 G C 0.510 175.454 174.900 0.073 0.000 1.174 9 G CA 1.136 46.276 45.100 0.067 0.000 0.780 9 G HN 0.726 nan 8.290 nan 0.000 0.537 10 T N -0.921 113.677 114.554 0.073 0.000 2.861 10 T HA 0.596 4.949 4.350 0.004 0.000 0.287 10 T C -1.490 173.264 174.700 0.090 0.000 1.003 10 T CA -0.741 61.414 62.100 0.092 0.000 0.977 10 T CB 1.747 70.670 68.868 0.093 0.000 0.996 10 T HN 0.092 nan 8.240 nan 0.000 0.448 11 L N 3.969 125.256 121.223 0.105 0.000 2.362 11 L HA 0.739 5.081 4.340 0.004 0.000 0.275 11 L C -0.577 176.377 176.870 0.140 0.000 0.998 11 L CA -0.101 54.794 54.840 0.091 0.000 0.820 11 L CB 2.388 44.475 42.059 0.047 0.000 1.270 11 L HN 0.723 nan 8.230 nan 0.000 0.415 12 S N 6.053 121.839 115.700 0.145 0.000 2.528 12 S HA 0.661 5.134 4.470 0.004 0.000 0.303 12 S C -0.628 174.077 174.600 0.176 0.000 1.123 12 S CA -0.578 57.745 58.200 0.204 0.000 1.138 12 S CB 0.487 63.825 63.200 0.231 0.000 0.984 12 S HN 0.319 nan 8.310 nan 0.000 0.474 13 L N 1.359 122.711 121.223 0.215 0.000 2.271 13 L HA 0.667 5.009 4.340 0.004 0.000 0.265 13 L C 0.719 177.739 176.870 0.251 0.000 1.013 13 L CA -0.584 54.361 54.840 0.176 0.000 0.820 13 L CB 1.442 43.556 42.059 0.092 0.000 1.352 13 L HN 0.421 nan 8.230 nan 0.000 0.443 14 S N 0.146 115.952 115.700 0.177 0.000 2.651 14 S HA 0.604 5.076 4.470 0.004 0.000 0.291 14 S C -2.422 172.327 174.600 0.248 0.000 1.141 14 S CA -1.023 57.270 58.200 0.155 0.000 1.027 14 S CB 1.733 64.972 63.200 0.065 0.000 1.043 14 S HN 0.353 nan 8.310 nan 0.000 0.530 15 P HA 0.216 nan 4.420 nan 0.000 0.266 15 P C 0.881 178.256 177.300 0.125 0.000 1.195 15 P CA 0.920 64.183 63.100 0.271 0.000 0.768 15 P CB 0.298 32.087 31.700 0.149 0.000 0.838 16 G N 1.123 109.973 108.800 0.083 0.000 2.284 16 G HA2 -0.244 3.718 3.960 0.004 0.000 0.247 16 G HA3 -0.244 3.718 3.960 0.004 0.000 0.247 16 G C 0.317 175.210 174.900 -0.012 0.000 1.012 16 G CA -0.126 44.986 45.100 0.020 0.000 0.618 16 G HN 0.557 nan 8.290 nan 0.000 0.521 17 E N 0.311 120.511 120.200 0.000 0.000 2.435 17 E HA 0.399 4.751 4.350 0.004 0.000 0.254 17 E C 0.612 177.164 176.600 -0.080 0.000 1.289 17 E CA -0.402 55.981 56.400 -0.027 0.000 0.983 17 E CB 0.545 30.242 29.700 -0.005 0.000 1.010 17 E HN 0.262 nan 8.360 nan 0.000 0.509 18 R N -0.143 120.305 120.500 -0.088 0.000 2.540 18 R HA 0.543 4.885 4.340 0.004 0.000 0.287 18 R C -1.351 174.863 176.300 -0.144 0.000 0.980 18 R CA -0.328 55.695 56.100 -0.129 0.000 0.966 18 R CB 1.505 31.741 30.300 -0.107 0.000 1.106 18 R HN 0.523 nan 8.270 nan 0.000 0.480 19 A N 1.659 124.357 122.820 -0.204 0.000 2.371 19 A HA 0.485 4.808 4.320 0.004 0.000 0.311 19 A C -0.833 176.615 177.584 -0.228 0.000 1.068 19 A CA -0.642 51.266 52.037 -0.216 0.000 0.744 19 A CB 1.571 20.392 19.000 -0.298 0.000 1.239 19 A HN 0.709 nan 8.150 nan 0.000 0.435 20 T N 1.072 115.520 114.554 -0.176 0.000 2.892 20 T HA 0.613 4.965 4.350 0.004 0.000 0.311 20 T C -0.572 174.045 174.700 -0.138 0.000 1.033 20 T CA -0.434 61.564 62.100 -0.169 0.000 0.991 20 T CB 0.059 68.860 68.868 -0.113 0.000 0.981 20 T HN 0.464 nan 8.240 nan 0.000 0.457 21 L N 3.232 124.341 121.223 -0.190 0.000 2.289 21 L HA 0.676 5.018 4.340 0.004 0.000 0.285 21 L C 0.745 177.647 176.870 0.054 0.000 1.049 21 L CA -0.931 53.866 54.840 -0.073 0.000 0.804 21 L CB 1.557 43.556 42.059 -0.101 0.000 1.195 21 L HN 0.854 nan 8.230 nan 0.000 0.428 22 S N 2.166 117.960 115.700 0.156 0.000 2.549 22 S HA 0.546 5.019 4.470 0.004 0.000 0.297 22 S C -0.693 174.114 174.600 0.345 0.000 1.115 22 S CA -0.675 57.663 58.200 0.231 0.000 1.059 22 S CB 1.849 65.126 63.200 0.128 0.000 1.046 22 S HN 0.755 nan 8.310 nan 0.000 0.506 23 c N 4.154 122.994 118.600 0.400 0.000 2.381 23 c HA 0.815 5.387 4.570 0.004 0.000 0.328 23 c C -0.560 173.696 174.090 0.277 0.000 1.190 23 c CA -0.506 55.995 56.329 0.287 0.000 1.369 23 c CB 0.288 42.895 42.510 0.162 0.000 2.029 23 c HN 1.149 nan 8.230 nan 0.000 0.448 24 R N 4.657 125.266 120.500 0.181 0.000 2.494 24 R HA 0.802 5.144 4.340 0.004 0.000 0.305 24 R C -0.486 175.890 176.300 0.127 0.000 0.959 24 R CA 0.042 56.244 56.100 0.169 0.000 0.864 24 R CB 1.388 31.755 30.300 0.111 0.000 1.159 24 R HN 0.922 nan 8.270 nan 0.000 0.446 25 A N 2.335 125.246 122.820 0.151 0.000 2.303 25 A HA 0.341 4.663 4.320 0.004 0.000 0.317 25 A C 0.511 178.135 177.584 0.067 0.000 1.149 25 A CA -0.262 51.828 52.037 0.089 0.000 0.822 25 A CB 0.971 20.034 19.000 0.105 0.000 1.131 25 A HN 1.001 nan 8.150 nan 0.000 0.493 26 S N 0.209 115.933 115.700 0.040 0.000 2.660 26 S HA 0.199 4.671 4.470 0.004 0.000 0.223 26 S C 0.238 174.856 174.600 0.029 0.000 0.963 26 S CA 0.533 58.753 58.200 0.033 0.000 0.932 26 S CB -0.833 62.381 63.200 0.024 0.000 0.775 26 S HN 0.943 nan 8.310 nan 0.000 0.531 27 E N -1.300 118.922 120.200 0.036 0.000 2.382 27 E HA 0.154 4.507 4.350 0.004 0.000 0.280 27 E C -1.025 175.602 176.600 0.046 0.000 1.161 27 E CA -0.964 55.455 56.400 0.032 0.000 0.905 27 E CB 0.050 29.761 29.700 0.018 0.000 1.268 27 E HN -0.031 nan 8.360 nan 0.000 0.426 28 T N -0.018 114.562 114.554 0.044 0.000 2.932 28 T HA 0.150 4.502 4.350 0.004 0.000 0.312 28 T C -0.353 174.376 174.700 0.048 0.000 1.071 28 T CA -0.185 61.953 62.100 0.063 0.000 1.128 28 T CB 0.744 69.639 68.868 0.044 0.000 0.984 28 T HN 0.452 nan 8.240 nan 0.000 0.549 29 V N 5.997 125.957 119.914 0.077 0.000 2.318 29 V HA 0.393 4.515 4.120 0.004 0.000 0.271 29 V C 0.160 176.251 176.094 -0.005 0.000 1.030 29 V CA -0.625 61.673 62.300 -0.002 0.000 0.844 29 V CB 0.822 32.590 31.823 -0.090 0.000 1.015 29 V HN 1.137 nan 8.190 nan 0.000 0.460 30 S N 7.761 123.442 115.700 -0.032 0.000 2.629 30 S HA 0.080 4.552 4.470 0.004 0.000 0.302 30 S C 0.916 175.488 174.600 -0.047 0.000 1.244 30 S CA 0.353 58.537 58.200 -0.027 0.000 1.098 30 S CB -0.258 62.924 63.200 -0.030 0.000 0.858 30 S HN 0.980 nan 8.310 nan 0.000 0.502 31 N N 1.184 119.876 118.700 -0.015 0.000 2.909 31 N HA -0.170 4.572 4.740 0.004 0.000 0.242 31 N C -0.877 174.619 175.510 -0.023 0.000 0.975 31 N CA 1.079 54.120 53.050 -0.014 0.000 0.921 31 N CB -1.285 37.187 38.487 -0.024 0.000 1.112 31 N HN 0.864 nan 8.380 nan 0.000 0.581 32 D N -0.764 119.627 120.400 -0.014 0.000 2.723 32 D HA -0.160 4.483 4.640 0.004 0.000 0.236 32 D C -0.241 175.934 176.300 -0.208 0.000 1.138 32 D CA 0.841 54.843 54.000 0.003 0.000 0.676 32 D CB -0.985 39.916 40.800 0.169 0.000 1.069 32 D HN 0.457 nan 8.370 nan 0.000 0.430 33 K N 0.658 120.808 120.400 -0.417 0.000 2.111 33 K HA 0.334 4.656 4.320 0.004 0.000 0.249 33 K C 0.011 175.957 176.600 -1.091 0.000 1.157 33 K CA -0.176 55.550 56.287 -0.935 0.000 1.048 33 K CB 1.264 33.141 32.500 -1.040 0.000 1.498 33 K HN 0.012 nan 8.250 nan 0.000 0.344 34 V N 1.330 120.873 119.914 -0.618 0.000 2.604 34 V HA 0.637 4.759 4.120 0.004 0.000 0.305 34 V C -0.518 175.547 176.094 -0.048 0.000 1.043 34 V CA -0.789 61.241 62.300 -0.450 0.000 0.888 34 V CB 1.897 33.277 31.823 -0.738 0.000 0.995 34 V HN 0.701 nan 8.190 nan 0.000 0.429 35 A N 4.110 126.901 122.820 -0.047 0.000 2.469 35 A HA 0.922 5.244 4.320 0.004 0.000 0.299 35 A C -2.010 175.396 177.584 -0.296 0.000 1.098 35 A CA -0.581 51.441 52.037 -0.025 0.000 0.737 35 A CB 1.365 20.348 19.000 -0.028 0.000 1.312 35 A HN 0.773 nan 8.150 nan 0.000 0.414 36 W N -0.097 121.090 121.300 -0.188 0.000 2.702 36 W HA 0.695 5.357 4.660 0.004 0.000 0.331 36 W C -1.189 175.201 176.519 -0.216 0.000 1.049 36 W CA 0.077 57.398 57.345 -0.041 0.000 1.230 36 W CB 1.563 31.081 29.460 0.097 0.000 1.408 36 W HN 0.613 nan 8.180 nan 0.000 0.492 37 Y N 0.976 121.553 120.300 0.463 0.000 2.536 37 Y HA 0.431 4.982 4.550 0.003 0.000 0.347 37 Y C -0.150 175.926 175.900 0.293 0.000 1.000 37 Y CA -1.369 56.925 58.100 0.324 0.000 1.051 37 Y CB 2.302 40.940 38.460 0.297 0.000 1.259 37 Y HN 0.295 nan 8.280 nan 0.000 0.468 38 Q N 2.478 122.437 119.800 0.265 0.000 2.353 38 Q HA 0.449 4.791 4.340 0.004 0.000 0.268 38 Q C -1.708 174.287 176.000 -0.008 0.000 1.045 38 Q CA -0.881 54.879 55.803 -0.071 0.000 0.811 38 Q CB 2.345 30.982 28.738 -0.169 0.000 1.305 38 Q HN 0.828 nan 8.270 nan 0.000 0.447 39 Q N 3.269 123.029 119.800 -0.067 0.000 2.305 39 Q HA 0.375 4.717 4.340 0.004 0.000 0.271 39 Q C -1.863 174.129 176.000 -0.014 0.000 1.046 39 Q CA -0.655 55.157 55.803 0.017 0.000 0.798 39 Q CB 2.043 30.859 28.738 0.130 0.000 1.286 39 Q HN 0.566 nan 8.270 nan 0.000 0.435 40 K N 4.124 124.528 120.400 0.006 0.000 2.110 40 K HA 0.534 4.856 4.320 0.004 0.000 0.263 40 K C -2.480 174.141 176.600 0.036 0.000 0.975 40 K CA -1.871 54.430 56.287 0.023 0.000 0.895 40 K CB 1.048 33.564 32.500 0.027 0.000 1.060 40 K HN 0.335 nan 8.250 nan 0.000 0.448 41 P HA 0.017 nan 4.420 nan 0.000 0.265 41 P C 0.192 177.511 177.300 0.031 0.000 1.193 41 P CA 0.928 64.057 63.100 0.047 0.000 0.765 41 P CB 0.851 32.584 31.700 0.056 0.000 0.823 42 G N 1.792 110.605 108.800 0.023 0.000 2.659 42 G HA2 -0.218 3.745 3.960 0.004 0.000 0.212 42 G HA3 -0.218 3.745 3.960 0.004 0.000 0.212 42 G C 0.285 175.187 174.900 0.003 0.000 1.226 42 G CA -0.261 44.846 45.100 0.011 0.000 0.739 42 G HN 0.530 nan 8.290 nan 0.000 0.528 43 Q N 1.050 120.853 119.800 0.006 0.000 2.370 43 Q HA 0.777 5.119 4.340 0.004 0.000 0.186 43 Q C 0.700 176.694 176.000 -0.010 0.000 1.093 43 Q CA 0.567 56.369 55.803 -0.001 0.000 1.142 43 Q CB 0.474 29.214 28.738 0.004 0.000 1.175 43 Q HN 1.176 nan 8.270 nan 0.000 0.625 44 A N 0.292 123.103 122.820 -0.015 0.000 2.282 44 A HA 0.688 5.010 4.320 0.004 0.000 0.319 44 A C -2.259 175.318 177.584 -0.012 0.000 1.121 44 A CA -1.509 50.509 52.037 -0.031 0.000 0.836 44 A CB -0.190 18.788 19.000 -0.037 0.000 1.146 44 A HN 0.503 nan 8.150 nan 0.000 0.494 45 P HA 0.355 nan 4.420 nan 0.000 0.270 45 P C -0.828 176.529 177.300 0.094 0.000 1.223 45 P CA -0.041 63.079 63.100 0.035 0.000 0.785 45 P CB 0.399 32.051 31.700 -0.081 0.000 0.923 46 R N 1.386 121.993 120.500 0.179 0.000 2.574 46 R HA 0.605 4.947 4.340 0.004 0.000 0.288 46 R C -1.251 175.195 176.300 0.243 0.000 1.004 46 R CA -1.154 55.041 56.100 0.158 0.000 0.895 46 R CB 0.674 31.007 30.300 0.055 0.000 1.191 46 R HN 0.209 nan 8.270 nan 0.000 0.444 47 L N 3.656 125.004 121.223 0.207 0.000 2.455 47 L HA 0.154 4.496 4.340 0.004 0.000 0.272 47 L C -0.110 176.762 176.870 0.003 0.000 1.174 47 L CA 0.290 55.155 54.840 0.042 0.000 0.869 47 L CB 0.684 42.742 42.059 -0.003 0.000 1.130 47 L HN 0.933 nan 8.230 nan 0.000 0.474 48 L N 4.985 126.202 121.223 -0.010 0.000 2.526 48 L HA 0.382 4.725 4.340 0.004 0.000 0.210 48 L C 0.090 177.009 176.870 0.081 0.000 1.048 48 L CA 0.127 54.970 54.840 0.005 0.000 0.852 48 L CB 0.358 42.445 42.059 0.048 0.000 1.128 48 L HN 0.479 nan 8.230 nan 0.000 0.482 49 I N -0.982 119.671 120.570 0.138 0.000 2.752 49 I HA 0.244 4.416 4.170 0.004 0.000 0.295 49 I C -1.514 174.746 176.117 0.240 0.000 1.219 49 I CA -0.829 60.576 61.300 0.175 0.000 1.030 49 I CB 2.543 40.647 38.000 0.173 0.000 1.259 49 I HN -0.075 nan 8.210 nan 0.000 0.423 50 Y N 1.410 121.763 120.300 0.090 0.000 2.634 50 Y HA 0.764 5.316 4.550 0.003 0.000 0.340 50 Y C 0.716 176.721 175.900 0.174 0.000 1.058 50 Y CA -1.629 56.550 58.100 0.131 0.000 1.081 50 Y CB 0.814 39.311 38.460 0.062 0.000 1.295 50 Y HN 0.742 nan 8.280 nan 0.000 0.487 51 G N 0.553 109.549 108.800 0.326 0.000 2.356 51 G HA2 0.065 4.027 3.960 0.004 0.000 0.296 51 G HA3 0.065 4.027 3.960 0.004 0.000 0.296 51 G C 1.029 175.967 174.900 0.064 0.000 1.022 51 G CA 1.434 46.614 45.100 0.135 0.000 0.961 51 G HN 2.287 nan 8.290 nan 0.000 0.510 52 A N -2.232 120.660 122.820 0.119 0.000 4.021 52 A HA -0.202 4.120 4.320 0.004 0.000 0.245 52 A C 2.337 180.029 177.584 0.179 0.000 0.552 52 A CA 3.431 55.602 52.037 0.224 0.000 1.122 52 A CB -1.734 17.445 19.000 0.299 0.000 1.249 52 A HN 2.457 nan 8.150 nan 0.000 0.655 53 S N -2.702 113.026 115.700 0.047 0.000 2.744 53 S HA 0.455 4.927 4.470 0.004 0.000 0.265 53 S C 0.262 174.799 174.600 -0.105 0.000 1.065 53 S CA 0.872 59.068 58.200 -0.007 0.000 1.191 53 S CB 0.040 63.240 63.200 0.000 0.000 1.150 53 S HN 1.002 nan 8.310 nan 0.000 0.646 54 S N 2.915 118.459 115.700 -0.260 0.000 2.448 54 S HA 0.387 4.859 4.470 0.004 0.000 0.279 54 S C 0.245 174.589 174.600 -0.427 0.000 1.195 54 S CA -0.552 57.381 58.200 -0.445 0.000 1.051 54 S CB 0.711 63.403 63.200 -0.846 0.000 0.948 54 S HN 0.377 nan 8.310 nan 0.000 0.493 55 R N 1.278 121.684 120.500 -0.157 0.000 2.863 55 R HA 0.438 4.780 4.340 0.004 0.000 0.273 55 R C 0.462 176.833 176.300 0.119 0.000 1.057 55 R CA 0.014 56.108 56.100 -0.011 0.000 1.191 55 R CB 0.270 30.586 30.300 0.026 0.000 1.104 55 R HN 0.733 nan 8.270 nan 0.000 0.519 56 A N 0.123 123.047 122.820 0.173 0.000 2.312 56 A HA 0.372 4.694 4.320 0.004 0.000 0.310 56 A C -0.685 176.968 177.584 0.115 0.000 1.139 56 A CA -0.671 51.508 52.037 0.236 0.000 0.886 56 A CB 0.953 20.057 19.000 0.172 0.000 1.350 56 A HN 0.660 nan 8.150 nan 0.000 0.479 57 T N 1.210 115.813 114.554 0.082 0.000 2.754 57 T HA 0.430 4.782 4.350 0.004 0.000 0.282 57 T C 1.022 175.737 174.700 0.025 0.000 0.923 57 T CA 1.108 63.234 62.100 0.044 0.000 1.164 57 T CB -0.337 68.544 68.868 0.021 0.000 0.873 57 T HN 2.112 nan 8.240 nan 0.000 0.537 58 G N 2.805 111.620 108.800 0.024 0.000 2.212 58 G HA2 -0.188 3.774 3.960 0.004 0.000 0.255 58 G HA3 -0.188 3.774 3.960 0.004 0.000 0.255 58 G C -0.236 174.661 174.900 -0.005 0.000 1.062 58 G CA -0.639 44.468 45.100 0.012 0.000 0.815 58 G HN 0.658 nan 8.290 nan 0.000 0.497 59 I N 0.767 121.334 120.570 -0.005 0.000 2.439 59 I HA 0.445 4.617 4.170 0.004 0.000 0.285 59 I C -1.588 174.537 176.117 0.013 0.000 1.021 59 I CA -2.757 58.508 61.300 -0.059 0.000 1.091 59 I CB 1.710 39.653 38.000 -0.095 0.000 1.242 59 I HN -0.089 nan 8.210 nan 0.000 0.439 60 P HA -0.092 nan 4.420 nan 0.000 0.275 60 P C 0.169 177.601 177.300 0.221 0.000 1.227 60 P CA 0.449 63.657 63.100 0.180 0.000 0.808 60 P CB 0.478 32.362 31.700 0.306 0.000 0.858 61 D N 0.404 120.898 120.400 0.157 0.000 2.349 61 D HA -0.052 4.590 4.640 0.004 0.000 0.214 61 D C 1.099 177.436 176.300 0.062 0.000 1.063 61 D CA 0.113 54.175 54.000 0.104 0.000 0.847 61 D CB -0.151 40.680 40.800 0.052 0.000 0.933 61 D HN 0.262 nan 8.370 nan 0.000 0.513 62 R N 0.439 120.967 120.500 0.047 0.000 2.240 62 R HA 0.050 4.392 4.340 0.004 0.000 0.203 62 R C -0.094 176.051 176.300 -0.258 0.000 1.011 62 R CA -0.146 55.868 56.100 -0.144 0.000 1.007 62 R CB -1.209 28.941 30.300 -0.250 0.000 0.911 62 R HN 0.056 nan 8.270 nan 0.000 0.468 63 F N 2.854 122.768 119.950 -0.060 0.000 2.421 63 F HA 0.235 4.763 4.527 0.001 0.000 0.358 63 F C 0.442 176.185 175.800 -0.096 0.000 1.115 63 F CA -0.109 57.840 58.000 -0.084 0.000 1.160 63 F CB 1.144 40.126 39.000 -0.031 0.000 1.123 63 F HN 0.001 nan 8.300 nan 0.000 0.508 64 S N 1.395 117.079 115.700 -0.028 0.000 2.540 64 S HA 0.867 5.339 4.470 0.004 0.000 0.275 64 S C -0.475 174.051 174.600 -0.123 0.000 1.123 64 S CA -1.008 57.157 58.200 -0.058 0.000 0.907 64 S CB 1.682 64.837 63.200 -0.074 0.000 1.081 64 S HN 0.819 nan 8.310 nan 0.000 0.476 65 G N 0.711 109.466 108.800 -0.075 0.000 2.448 65 G HA2 0.742 4.705 3.960 0.004 0.000 0.324 65 G HA3 0.742 4.705 3.960 0.004 0.000 0.324 65 G C -0.573 174.334 174.900 0.012 0.000 1.203 65 G CA -0.613 44.454 45.100 -0.055 0.000 0.954 65 G HN 1.412 nan 8.290 nan 0.000 0.480 66 S N -0.398 115.334 115.700 0.054 0.000 2.656 66 S HA 0.936 5.408 4.470 0.004 0.000 0.273 66 S C 0.034 174.661 174.600 0.045 0.000 1.168 66 S CA 0.091 58.314 58.200 0.039 0.000 0.817 66 S CB 1.489 64.674 63.200 -0.024 0.000 1.146 66 S HN 2.647 nan 8.310 nan 0.000 0.475 67 G N -0.000 108.765 108.800 -0.058 0.000 2.661 67 G HA2 0.425 4.387 3.960 0.004 0.000 0.685 67 G HA3 0.425 4.387 3.960 0.004 0.000 0.685 67 G C -0.332 174.353 174.900 -0.358 0.000 1.298 67 G CA 0.251 45.202 45.100 -0.249 0.000 0.855 67 G HN 2.516 nan 8.290 nan 0.000 0.560 68 S N -1.493 113.826 115.700 -0.635 0.000 2.655 68 S HA 0.966 5.439 4.470 0.004 0.000 0.266 68 S C 1.269 175.613 174.600 -0.427 0.000 1.149 68 S CA 0.776 58.715 58.200 -0.434 0.000 0.818 68 S CB 1.061 64.212 63.200 -0.081 0.000 1.130 68 S HN 3.295 nan 8.310 nan 0.000 0.476 69 G N 1.167 109.944 108.800 -0.040 0.000 2.609 69 G HA2 -0.250 3.713 3.960 0.004 0.000 0.288 69 G HA3 -0.250 3.713 3.960 0.004 0.000 0.288 69 G C 0.727 175.705 174.900 0.130 0.000 1.211 69 G CA 1.310 46.415 45.100 0.009 0.000 0.963 69 G HN 2.325 nan 8.290 nan 0.000 0.541 70 T N -2.312 112.261 114.554 0.032 0.000 3.145 70 T HA 0.484 4.836 4.350 0.004 0.000 0.281 70 T C -0.165 174.613 174.700 0.130 0.000 1.003 70 T CA 0.866 63.081 62.100 0.193 0.000 0.901 70 T CB 0.665 69.598 68.868 0.107 0.000 1.112 70 T HN 0.480 nan 8.240 nan 0.000 0.535 71 D N 0.916 121.152 120.400 -0.274 0.000 2.593 71 D HA 0.519 5.161 4.640 0.004 0.000 0.251 71 D C -1.453 174.414 176.300 -0.721 0.000 1.140 71 D CA -0.246 53.600 54.000 -0.257 0.000 0.855 71 D CB 1.631 42.327 40.800 -0.173 0.000 1.267 71 D HN 0.190 nan 8.370 nan 0.000 0.532 72 F N 0.263 120.287 119.950 0.124 0.000 2.576 72 F HA 0.404 4.933 4.527 0.003 0.000 0.313 72 F C 0.456 176.426 175.800 0.283 0.000 1.078 72 F CA -0.599 57.524 58.000 0.206 0.000 0.921 72 F CB 2.336 41.493 39.000 0.263 0.000 1.232 72 F HN -0.100 nan 8.300 nan 0.000 0.459 73 T N 3.236 117.981 114.554 0.319 0.000 2.848 73 T HA 0.549 4.901 4.350 0.004 0.000 0.285 73 T C -1.609 172.959 174.700 -0.219 0.000 0.995 73 T CA -0.439 61.711 62.100 0.083 0.000 0.970 73 T CB 1.614 70.468 68.868 -0.023 0.000 0.976 73 T HN 0.473 nan 8.240 nan 0.000 0.441 74 L N 3.214 124.027 121.223 -0.683 0.000 2.295 74 L HA 0.755 5.098 4.340 0.004 0.000 0.281 74 L C -0.321 176.186 176.870 -0.605 0.000 1.018 74 L CA -0.044 54.162 54.840 -1.057 0.000 0.841 74 L CB 1.271 42.045 42.059 -2.142 0.000 1.218 74 L HN 0.571 nan 8.230 nan 0.000 0.424 75 S N 5.544 121.000 115.700 -0.407 0.000 2.501 75 S HA 0.715 5.187 4.470 0.004 0.000 0.301 75 S C -0.687 173.697 174.600 -0.361 0.000 1.096 75 S CA -0.691 57.310 58.200 -0.332 0.000 1.063 75 S CB 0.938 64.001 63.200 -0.228 0.000 1.042 75 S HN 0.694 nan 8.310 nan 0.000 0.494 76 I N 4.279 124.600 120.570 -0.415 0.000 2.493 76 I HA 0.448 4.620 4.170 0.004 0.000 0.279 76 I C -0.463 175.418 176.117 -0.393 0.000 1.045 76 I CA -0.359 60.623 61.300 -0.530 0.000 1.106 76 I CB 1.325 38.815 38.000 -0.850 0.000 1.216 76 I HN 0.644 nan 8.210 nan 0.000 0.459 77 S N 4.464 119.985 115.700 -0.299 0.000 2.537 77 S HA 0.702 5.175 4.470 0.004 0.000 0.275 77 S C 0.703 175.187 174.600 -0.194 0.000 1.272 77 S CA 0.155 58.231 58.200 -0.206 0.000 1.050 77 S CB 1.351 64.462 63.200 -0.149 0.000 0.961 77 S HN 1.585 nan 8.310 nan 0.000 0.496 78 G N 1.553 110.267 108.800 -0.144 0.000 2.470 78 G HA2 -0.166 3.796 3.960 0.004 0.000 0.286 78 G HA3 -0.166 3.796 3.960 0.004 0.000 0.286 78 G C -0.339 174.486 174.900 -0.125 0.000 1.115 78 G CA -0.635 44.402 45.100 -0.104 0.000 1.122 78 G HN 0.768 nan 8.290 nan 0.000 0.522 79 L N 0.668 121.807 121.223 -0.141 0.000 2.601 79 L HA 0.273 4.615 4.340 0.004 0.000 0.277 79 L C 0.688 177.554 176.870 -0.007 0.000 1.219 79 L CA 0.490 55.223 54.840 -0.178 0.000 0.915 79 L CB 0.392 42.303 42.059 -0.246 0.000 1.160 79 L HN 0.427 nan 8.230 nan 0.000 0.494 80 E N 6.136 126.349 120.200 0.021 0.000 2.212 80 E HA 0.344 4.696 4.350 0.004 0.000 0.270 80 E C -1.668 175.099 176.600 0.279 0.000 0.956 80 E CA -2.127 54.354 56.400 0.135 0.000 0.825 80 E CB 0.989 30.750 29.700 0.102 0.000 1.167 80 E HN 0.272 nan 8.360 nan 0.000 0.400 81 P HA -0.264 nan 4.420 nan 0.000 0.221 81 P C 0.397 177.908 177.300 0.353 0.000 1.160 81 P CA 1.856 65.122 63.100 0.277 0.000 0.933 81 P CB 0.270 32.043 31.700 0.121 0.000 0.793 82 E N -1.052 119.291 120.200 0.238 0.000 2.401 82 E HA -0.136 4.216 4.350 0.004 0.000 0.199 82 E C 1.153 177.907 176.600 0.256 0.000 1.023 82 E CA 0.963 57.491 56.400 0.212 0.000 0.859 82 E CB -1.052 28.740 29.700 0.154 0.000 0.780 82 E HN 0.399 nan 8.360 nan 0.000 0.523 83 D N -0.233 120.332 120.400 0.276 0.000 2.349 83 D HA -0.040 4.602 4.640 0.004 0.000 0.224 83 D C -0.389 176.002 176.300 0.150 0.000 1.029 83 D CA 0.305 54.443 54.000 0.229 0.000 0.879 83 D CB -0.158 40.657 40.800 0.025 0.000 0.906 83 D HN 0.224 nan 8.370 nan 0.000 0.528 84 F N 1.287 121.348 119.950 0.186 0.000 2.573 84 F HA 0.150 4.678 4.527 0.002 0.000 0.349 84 F C 0.897 176.791 175.800 0.157 0.000 1.213 84 F CA -0.610 57.493 58.000 0.173 0.000 1.300 84 F CB -0.072 38.989 39.000 0.102 0.000 1.661 84 F HN -0.261 nan 8.300 nan 0.000 0.616 85 V N -1.819 118.268 119.914 0.287 0.000 3.426 85 V HA 0.634 4.756 4.120 0.004 0.000 0.305 85 V C -0.249 175.907 176.094 0.103 0.000 1.350 85 V CA -1.018 61.360 62.300 0.130 0.000 1.013 85 V CB 1.289 33.106 31.823 -0.011 0.000 1.191 85 V HN -0.158 nan 8.190 nan 0.000 0.479 86 V N -0.015 119.868 119.914 -0.052 0.000 2.713 86 V HA 0.587 4.709 4.120 0.004 0.000 0.307 86 V C -1.160 174.798 176.094 -0.228 0.000 1.052 86 V CA -0.263 62.009 62.300 -0.046 0.000 0.967 86 V CB 1.321 33.105 31.823 -0.064 0.000 1.019 86 V HN 0.764 nan 8.190 nan 0.000 0.459 87 Y N 1.802 122.031 120.300 -0.118 0.000 2.421 87 Y HA 0.633 5.185 4.550 0.003 0.000 0.339 87 Y C -0.920 174.944 175.900 -0.060 0.000 0.996 87 Y CA -0.630 57.511 58.100 0.069 0.000 1.046 87 Y CB 1.934 40.535 38.460 0.234 0.000 1.226 87 Y HN 0.507 nan 8.280 nan 0.000 0.445 88 Y N 1.785 122.375 120.300 0.483 0.000 2.446 88 Y HA 0.593 5.144 4.550 0.003 0.000 0.345 88 Y C 0.101 176.112 175.900 0.187 0.000 0.984 88 Y CA -1.347 56.962 58.100 0.348 0.000 1.058 88 Y CB 1.473 40.156 38.460 0.371 0.000 1.220 88 Y HN 0.735 nan 8.280 nan 0.000 0.455 89 c N 1.838 120.381 118.600 -0.094 0.000 2.397 89 c HA 0.839 5.411 4.570 0.004 0.000 0.343 89 c C -0.622 173.287 174.090 -0.301 0.000 1.188 89 c CA -0.612 55.293 56.329 -0.707 0.000 1.992 89 c CB 1.370 43.033 42.510 -1.411 0.000 2.358 89 c HN 0.884 nan 8.230 nan 0.000 0.518 90 Q N 1.244 120.817 119.800 -0.379 0.000 2.418 90 Q HA 0.529 4.872 4.340 0.004 0.000 0.282 90 Q C -1.801 174.005 176.000 -0.325 0.000 1.044 90 Q CA -0.107 55.431 55.803 -0.443 0.000 0.813 90 Q CB 2.509 30.856 28.738 -0.652 0.000 1.428 90 Q HN 0.976 nan 8.270 nan 0.000 0.402 91 Q N 1.383 120.999 119.800 -0.307 0.000 2.337 91 Q HA 0.432 4.774 4.340 0.004 0.000 0.266 91 Q C -1.307 174.612 176.000 -0.134 0.000 1.023 91 Q CA -0.509 55.121 55.803 -0.287 0.000 0.829 91 Q CB 0.944 29.494 28.738 -0.314 0.000 1.306 91 Q HN 0.631 nan 8.270 nan 0.000 0.449 92 Y N -0.092 120.110 120.300 -0.163 0.000 2.672 92 Y HA 0.778 5.330 4.550 0.004 0.000 0.272 92 Y C 0.679 176.537 175.900 -0.071 0.000 1.055 92 Y CA -0.602 57.436 58.100 -0.105 0.000 1.151 92 Y CB -0.027 38.388 38.460 -0.074 0.000 1.190 92 Y HN 0.705 nan 8.280 nan 0.000 0.574 93 A N -0.489 122.202 122.820 -0.215 0.000 2.021 93 A HA 0.061 4.383 4.320 0.004 0.000 0.216 93 A C 2.012 179.558 177.584 -0.064 0.000 1.163 93 A CA 1.559 53.494 52.037 -0.171 0.000 0.676 93 A CB -0.221 18.669 19.000 -0.183 0.000 0.818 93 A HN 0.494 nan 8.150 nan 0.000 0.453 94 S N -2.071 113.605 115.700 -0.041 0.000 3.200 94 S HA 0.398 4.870 4.470 0.004 0.000 0.209 94 S C 0.264 174.868 174.600 0.007 0.000 0.869 94 S CA 1.124 59.315 58.200 -0.015 0.000 0.820 94 S CB 0.336 63.523 63.200 -0.021 0.000 0.834 94 S HN 1.265 nan 8.310 nan 0.000 0.622 95 S N 2.031 117.734 115.700 0.006 0.000 2.818 95 S HA -0.022 4.450 4.470 0.004 0.000 0.848 95 S C -2.958 171.648 174.600 0.011 0.000 0.793 95 S CA -0.185 58.025 58.200 0.017 0.000 1.537 95 S CB -0.922 62.296 63.200 0.029 0.000 1.099 95 S HN 0.589 nan 8.310 nan 0.000 0.425 96 P HA -0.082 nan 4.420 nan 0.000 0.252 96 P C -0.042 177.263 177.300 0.007 0.000 1.126 96 P CA 0.732 63.840 63.100 0.013 0.000 0.777 96 P CB 0.021 31.728 31.700 0.012 0.000 0.711 97 R N 2.081 122.591 120.500 0.017 0.000 2.490 97 R HA 0.544 4.886 4.340 0.004 0.000 0.278 97 R C 0.792 177.084 176.300 -0.013 0.000 1.069 97 R CA -0.246 55.847 56.100 -0.012 0.000 1.080 97 R CB 0.844 31.147 30.300 0.005 0.000 1.030 97 R HN 0.558 nan 8.270 nan 0.000 0.491 98 T N -1.094 113.398 114.554 -0.104 0.000 2.903 98 T HA 0.593 4.945 4.350 0.004 0.000 0.299 98 T C -0.764 173.829 174.700 -0.177 0.000 1.093 98 T CA -0.789 61.294 62.100 -0.028 0.000 1.002 98 T CB 1.088 69.951 68.868 -0.009 0.000 1.127 98 T HN 0.239 nan 8.240 nan 0.000 0.488 99 F N 0.128 120.064 119.950 -0.024 0.000 2.556 99 F HA 0.761 5.290 4.527 0.003 0.000 0.327 99 F C 1.107 176.925 175.800 0.029 0.000 1.059 99 F CA -0.507 57.488 58.000 -0.009 0.000 0.953 99 F CB 1.894 40.858 39.000 -0.060 0.000 1.227 99 F HN 1.026 nan 8.300 nan 0.000 0.478 100 G N 0.129 109.097 108.800 0.279 0.000 2.502 100 G HA2 0.268 4.230 3.960 0.004 0.000 0.305 100 G HA3 0.268 4.230 3.960 0.004 0.000 0.305 100 G C 0.099 175.202 174.900 0.338 0.000 1.190 100 G CA -0.395 44.833 45.100 0.214 0.000 0.933 100 G HN 0.516 nan 8.290 nan 0.000 0.503 101 Q N -0.315 119.628 119.800 0.239 0.000 2.435 101 Q HA 0.146 4.488 4.340 0.004 0.000 0.207 101 Q C 1.291 177.440 176.000 0.248 0.000 0.956 101 Q CA 0.912 56.868 55.803 0.255 0.000 0.917 101 Q CB 0.090 28.919 28.738 0.153 0.000 0.997 101 Q HN 1.164 nan 8.270 nan 0.000 0.497 102 G N 1.181 110.044 108.800 0.105 0.000 2.785 102 G HA2 -0.176 3.786 3.960 0.004 0.000 0.686 102 G HA3 -0.176 3.786 3.960 0.004 0.000 0.686 102 G C -0.377 174.483 174.900 -0.066 0.000 1.155 102 G CA -0.068 44.870 45.100 -0.269 0.000 0.760 102 G HN 0.209 nan 8.290 nan 0.000 0.624 103 T N -0.414 114.140 114.554 0.000 0.000 2.807 103 T HA 0.694 5.047 4.350 0.004 0.000 0.279 103 T C -0.054 174.712 174.700 0.110 0.000 0.993 103 T CA -0.332 61.813 62.100 0.076 0.000 0.970 103 T CB 1.767 70.703 68.868 0.113 0.000 0.950 103 T HN 0.846 nan 8.240 nan 0.000 0.441 104 K N 3.510 123.978 120.400 0.114 0.000 2.156 104 K HA 0.561 4.883 4.320 0.004 0.000 0.271 104 K C -0.401 176.313 176.600 0.189 0.000 0.995 104 K CA -0.860 55.526 56.287 0.164 0.000 0.890 104 K CB 1.180 33.770 32.500 0.150 0.000 1.073 104 K HN 0.668 nan 8.250 nan 0.000 0.454 105 V N 1.608 121.664 119.914 0.237 0.000 2.370 105 V HA 0.470 4.592 4.120 0.004 0.000 0.283 105 V C -0.529 175.794 176.094 0.383 0.000 1.023 105 V CA -0.706 61.714 62.300 0.199 0.000 0.857 105 V CB 0.889 32.724 31.823 0.021 0.000 0.985 105 V HN 0.945 nan 8.190 nan 0.000 0.443 106 E N 5.016 125.465 120.200 0.414 0.000 2.281 106 E HA 0.698 5.051 4.350 0.004 0.000 0.262 106 E C -0.964 175.902 176.600 0.444 0.000 0.933 106 E CA -1.233 55.438 56.400 0.451 0.000 0.809 106 E CB 2.350 32.269 29.700 0.366 0.000 1.242 106 E HN 0.660 nan 8.360 nan 0.000 0.418 107 I N 2.015 122.627 120.570 0.071 0.000 2.396 107 I HA 0.123 4.295 4.170 0.004 0.000 0.289 107 I C 0.563 176.632 176.117 -0.080 0.000 1.056 107 I CA -0.251 60.918 61.300 -0.217 0.000 1.365 107 I CB 0.541 38.216 38.000 -0.540 0.000 1.407 107 I HN 0.424 nan 8.210 nan 0.000 0.509 108 K N 7.553 127.954 120.400 0.001 0.000 2.298 108 K HA 0.378 4.701 4.320 0.004 0.000 0.280 108 K C -0.205 176.256 176.600 -0.231 0.000 1.032 108 K CA -0.313 55.973 56.287 -0.001 0.000 0.958 108 K CB 0.976 33.537 32.500 0.102 0.000 0.978 108 K HN 0.645 nan 8.250 nan 0.000 0.472 109 R N 0.883 121.091 120.500 -0.486 0.000 2.906 109 R HA 0.328 4.670 4.340 0.004 0.000 0.258 109 R C -0.847 175.316 176.300 -0.227 0.000 1.156 109 R CA -0.665 55.162 56.100 -0.455 0.000 0.996 109 R CB 1.145 31.016 30.300 -0.714 0.000 1.259 109 R HN 0.694 nan 8.270 nan 0.000 0.462 110 T N -1.036 113.461 114.554 -0.094 0.000 2.881 110 T HA 0.375 4.727 4.350 0.004 0.000 0.278 110 T C 0.151 174.968 174.700 0.195 0.000 0.982 110 T CA -0.757 61.380 62.100 0.063 0.000 0.989 110 T CB 1.193 70.085 68.868 0.039 0.000 1.058 110 T HN 0.255 nan 8.240 nan 0.000 0.529 111 V N 1.541 121.595 119.914 0.234 0.000 2.540 111 V HA 0.453 4.575 4.120 0.004 0.000 0.297 111 V C 0.719 176.962 176.094 0.250 0.000 1.024 111 V CA -0.072 62.407 62.300 0.298 0.000 1.105 111 V CB -0.321 31.626 31.823 0.205 0.000 0.938 111 V HN 1.175 nan 8.190 nan 0.000 0.482 112 A N 5.041 128.053 122.820 0.320 0.000 2.319 112 A HA 0.841 5.163 4.320 0.004 0.000 0.310 112 A C 0.149 177.860 177.584 0.211 0.000 1.152 112 A CA -0.241 51.927 52.037 0.219 0.000 0.783 112 A CB 1.124 20.239 19.000 0.191 0.000 1.184 112 A HN 1.208 nan 8.150 nan 0.000 0.474 113 A N 4.200 127.101 122.820 0.135 0.000 2.332 113 A HA 0.762 5.084 4.320 0.004 0.000 0.258 113 A C -2.318 175.260 177.584 -0.010 0.000 1.087 113 A CA -1.274 50.795 52.037 0.053 0.000 0.802 113 A CB -0.110 18.929 19.000 0.064 0.000 1.042 113 A HN 0.618 nan 8.150 nan 0.000 0.489 114 P HA 0.313 nan 4.420 nan 0.000 0.285 114 P C -0.660 176.609 177.300 -0.052 0.000 1.269 114 P CA -0.343 62.744 63.100 -0.021 0.000 0.844 114 P CB 1.510 33.123 31.700 -0.144 0.000 1.094 115 S N 0.431 116.116 115.700 -0.024 0.000 2.462 115 S HA 0.537 5.009 4.470 0.004 0.000 0.294 115 S C -0.087 174.361 174.600 -0.255 0.000 1.144 115 S CA -0.708 57.396 58.200 -0.160 0.000 1.088 115 S CB 1.023 64.157 63.200 -0.110 0.000 1.009 115 S HN 0.465 nan 8.310 nan 0.000 0.484 116 V N 3.135 122.793 119.914 -0.427 0.000 2.769 116 V HA 0.893 5.016 4.120 0.004 0.000 0.312 116 V C -1.821 173.937 176.094 -0.560 0.000 1.061 116 V CA -1.003 61.096 62.300 -0.334 0.000 0.931 116 V CB 1.232 32.953 31.823 -0.169 0.000 1.010 116 V HN 0.869 nan 8.190 nan 0.000 0.433 117 F N 5.161 125.104 119.950 -0.011 0.000 2.576 117 F HA 0.673 5.202 4.527 0.003 0.000 0.313 117 F C -0.266 175.443 175.800 -0.151 0.000 1.078 117 F CA -0.634 57.287 58.000 -0.131 0.000 0.921 117 F CB 2.148 41.044 39.000 -0.173 0.000 1.232 117 F HN 0.607 nan 8.300 nan 0.000 0.459 118 I N 2.607 123.133 120.570 -0.073 0.000 2.465 118 I HA 0.558 4.730 4.170 0.004 0.000 0.291 118 I C -1.761 174.192 176.117 -0.274 0.000 1.014 118 I CA -0.608 60.710 61.300 0.029 0.000 1.093 118 I CB 1.133 39.268 38.000 0.225 0.000 1.267 118 I HN 0.429 nan 8.210 nan 0.000 0.431 119 F N 8.415 128.443 119.950 0.131 0.000 2.444 119 F HA 0.581 5.110 4.527 0.004 0.000 0.342 119 F C -2.147 173.553 175.800 -0.167 0.000 1.121 119 F CA -2.170 55.809 58.000 -0.035 0.000 0.997 119 F CB 1.364 40.359 39.000 -0.007 0.000 1.130 119 F HN 0.268 nan 8.300 nan 0.000 0.454 120 P HA 0.233 nan 4.420 nan 0.000 0.279 120 P C -2.708 174.459 177.300 -0.222 0.000 1.252 120 P CA -1.819 60.937 63.100 -0.573 0.000 0.811 120 P CB 0.644 31.717 31.700 -1.045 0.000 1.035 121 P HA 0.023 nan 4.420 nan 0.000 0.268 121 P C 0.042 177.228 177.300 -0.190 0.000 1.205 121 P CA 0.192 63.149 63.100 -0.239 0.000 0.771 121 P CB 0.280 31.716 31.700 -0.441 0.000 0.858 122 S N 1.334 116.953 115.700 -0.135 0.000 2.580 122 S HA 0.100 4.572 4.470 0.004 0.000 0.274 122 S C 0.923 175.468 174.600 -0.091 0.000 1.329 122 S CA -0.519 57.623 58.200 -0.095 0.000 1.036 122 S CB 0.606 63.762 63.200 -0.072 0.000 0.919 122 S HN 0.358 nan 8.310 nan 0.000 0.515 123 D N 1.788 122.152 120.400 -0.060 0.000 2.106 123 D HA -0.162 4.480 4.640 0.004 0.000 0.191 123 D C 1.879 178.152 176.300 -0.045 0.000 0.997 123 D CA 1.910 55.885 54.000 -0.042 0.000 0.834 123 D CB -0.357 40.431 40.800 -0.020 0.000 0.956 123 D HN 0.821 nan 8.370 nan 0.000 0.448 124 E N 0.576 120.751 120.200 -0.041 0.000 2.045 124 E HA -0.313 4.039 4.350 0.004 0.000 0.212 124 E C 2.117 178.688 176.600 -0.048 0.000 1.039 124 E CA 1.419 57.796 56.400 -0.039 0.000 0.860 124 E CB -0.469 29.208 29.700 -0.038 0.000 0.776 124 E HN 0.387 nan 8.360 nan 0.000 0.467 125 Q N 0.887 120.649 119.800 -0.063 0.000 2.197 125 Q HA -0.216 4.126 4.340 0.004 0.000 0.207 125 Q C 2.316 178.269 176.000 -0.077 0.000 0.984 125 Q CA 1.200 56.961 55.803 -0.071 0.000 0.869 125 Q CB -0.165 28.519 28.738 -0.090 0.000 0.906 125 Q HN 0.321 nan 8.270 nan 0.000 0.426 126 L N 0.278 121.448 121.223 -0.088 0.000 2.046 126 L HA -0.204 4.138 4.340 0.004 0.000 0.208 126 L C 2.445 179.293 176.870 -0.038 0.000 1.077 126 L CA 1.526 56.317 54.840 -0.082 0.000 0.747 126 L CB -0.254 41.760 42.059 -0.076 0.000 0.896 126 L HN 0.132 nan 8.230 nan 0.000 0.432 127 K N -0.502 119.881 120.400 -0.028 0.000 2.280 127 K HA -0.099 4.224 4.320 0.004 0.000 0.202 127 K C 1.927 178.518 176.600 -0.016 0.000 1.047 127 K CA 1.176 57.454 56.287 -0.015 0.000 0.942 127 K CB -0.045 32.447 32.500 -0.014 0.000 0.739 127 K HN 0.160 nan 8.250 nan 0.000 0.457 128 S N -0.526 115.159 115.700 -0.025 0.000 2.607 128 S HA 0.044 4.516 4.470 0.004 0.000 0.224 128 S C 1.288 175.876 174.600 -0.019 0.000 0.969 128 S CA 0.710 58.896 58.200 -0.023 0.000 0.927 128 S CB 0.281 63.463 63.200 -0.031 0.000 0.772 128 S HN 0.617 nan 8.310 nan 0.000 0.533 129 G N 1.609 110.399 108.800 -0.016 0.000 2.199 129 G HA2 -0.262 3.700 3.960 0.004 0.000 0.254 129 G HA3 -0.262 3.700 3.960 0.004 0.000 0.254 129 G C 0.284 175.179 174.900 -0.008 0.000 0.982 129 G CA 0.396 45.494 45.100 -0.005 0.000 0.632 129 G HN 0.814 nan 8.290 nan 0.000 0.529 130 T N -1.892 112.643 114.554 -0.031 0.000 2.848 130 T HA 0.868 5.220 4.350 0.004 0.000 0.285 130 T C -0.361 174.282 174.700 -0.096 0.000 0.995 130 T CA 0.416 62.490 62.100 -0.044 0.000 0.970 130 T CB 2.319 71.164 68.868 -0.038 0.000 0.976 130 T HN 1.755 nan 8.240 nan 0.000 0.441 131 A N 2.195 124.933 122.820 -0.136 0.000 2.342 131 A HA 0.780 5.103 4.320 0.004 0.000 0.323 131 A C -0.080 177.374 177.584 -0.218 0.000 1.125 131 A CA -0.864 51.006 52.037 -0.279 0.000 0.785 131 A CB 1.410 20.039 19.000 -0.619 0.000 1.221 131 A HN 0.792 nan 8.150 nan 0.000 0.463 132 S N 1.125 116.702 115.700 -0.205 0.000 2.640 132 S HA 0.469 4.942 4.470 0.004 0.000 0.320 132 S C -0.416 174.118 174.600 -0.110 0.000 1.097 132 S CA -0.435 57.682 58.200 -0.139 0.000 1.092 132 S CB 1.115 64.261 63.200 -0.090 0.000 0.988 132 S HN 0.612 nan 8.310 nan 0.000 0.470 133 V N 4.399 124.250 119.914 -0.105 0.000 2.432 133 V HA 0.549 4.672 4.120 0.004 0.000 0.275 133 V C 0.387 176.575 176.094 0.158 0.000 1.043 133 V CA -0.658 61.665 62.300 0.039 0.000 0.925 133 V CB 0.986 32.844 31.823 0.058 0.000 0.985 133 V HN 0.659 nan 8.190 nan 0.000 0.466 134 V N 3.020 123.154 119.914 0.366 0.000 2.919 134 V HA 0.822 4.944 4.120 0.004 0.000 0.316 134 V C -0.538 175.956 176.094 0.667 0.000 1.077 134 V CA -0.688 61.909 62.300 0.495 0.000 0.977 134 V CB 1.778 33.783 31.823 0.303 0.000 1.039 134 V HN 1.062 nan 8.190 nan 0.000 0.441 135 c N 6.121 125.067 118.600 0.577 0.000 2.432 135 c HA 0.679 5.252 4.570 0.004 0.000 0.334 135 c C -0.752 173.518 174.090 0.300 0.000 1.155 135 c CA -0.580 55.957 56.329 0.346 0.000 1.335 135 c CB -0.335 42.160 42.510 -0.026 0.000 1.964 135 c HN 1.031 nan 8.230 nan 0.000 0.444 136 L N 5.877 127.326 121.223 0.376 0.000 2.295 136 L HA 0.586 4.929 4.340 0.004 0.000 0.285 136 L C -0.783 176.261 176.870 0.290 0.000 1.035 136 L CA -0.608 54.443 54.840 0.352 0.000 0.806 136 L CB 1.463 43.795 42.059 0.454 0.000 1.214 136 L HN 0.469 nan 8.230 nan 0.000 0.426 137 L N 4.156 125.527 121.223 0.246 0.000 2.305 137 L HA 0.419 4.761 4.340 0.004 0.000 0.284 137 L C -0.129 176.967 176.870 0.377 0.000 1.013 137 L CA -0.102 54.871 54.840 0.221 0.000 0.819 137 L CB 1.162 43.267 42.059 0.077 0.000 1.227 137 L HN 0.470 nan 8.230 nan 0.000 0.417 138 N N 3.050 121.945 118.700 0.324 0.000 2.400 138 N HA 0.294 5.036 4.740 0.004 0.000 0.288 138 N C -0.625 175.027 175.510 0.237 0.000 1.024 138 N CA -0.635 52.586 53.050 0.285 0.000 0.894 138 N CB 1.153 39.814 38.487 0.290 0.000 1.173 138 N HN 0.519 nan 8.380 nan 0.000 0.487 139 N N 0.631 119.395 118.700 0.108 0.000 2.586 139 N HA -0.232 4.510 4.740 0.004 0.000 0.282 139 N C -1.263 174.303 175.510 0.093 0.000 1.171 139 N CA 0.619 53.680 53.050 0.019 0.000 0.733 139 N CB -1.339 37.173 38.487 0.043 0.000 0.910 139 N HN 0.462 nan 8.380 nan 0.000 0.548 140 F N -0.859 119.140 119.950 0.082 0.000 2.629 140 F HA 0.874 5.404 4.527 0.006 0.000 0.316 140 F C -0.759 175.199 175.800 0.263 0.000 1.081 140 F CA -1.527 56.493 58.000 0.032 0.000 0.954 140 F CB 1.420 40.270 39.000 -0.250 0.000 1.337 140 F HN 0.096 nan 8.300 nan 0.000 0.474 141 Y N 1.760 122.314 120.300 0.425 0.000 2.521 141 Y HA 0.488 5.041 4.550 0.005 0.000 0.326 141 Y C -3.007 173.199 175.900 0.509 0.000 1.176 141 Y CA -1.956 56.416 58.100 0.452 0.000 1.079 141 Y CB 2.279 40.880 38.460 0.235 0.000 1.341 141 Y HN 0.593 nan 8.280 nan 0.000 0.456 142 P HA 0.084 nan 4.420 nan 0.000 0.275 142 P C 0.329 177.574 177.300 -0.093 0.000 1.270 142 P CA -0.036 62.479 63.100 -0.975 0.000 0.791 142 P CB 0.985 32.273 31.700 -0.686 0.000 1.089 143 R N -0.142 120.219 120.500 -0.233 0.000 2.120 143 R HA -0.071 4.272 4.340 0.004 0.000 0.234 143 R C 0.306 176.632 176.300 0.044 0.000 1.123 143 R CA 1.152 57.128 56.100 -0.207 0.000 0.975 143 R CB -0.517 29.430 30.300 -0.588 0.000 0.866 143 R HN 0.514 nan 8.270 nan 0.000 0.446 144 E N 0.745 120.924 120.200 -0.034 0.000 2.366 144 E HA 0.229 4.581 4.350 0.004 0.000 0.266 144 E C -0.648 175.935 176.600 -0.028 0.000 1.015 144 E CA 0.190 56.560 56.400 -0.050 0.000 0.906 144 E CB 0.840 30.480 29.700 -0.101 0.000 0.979 144 E HN 0.244 nan 8.360 nan 0.000 0.443 145 A N 3.402 126.183 122.820 -0.065 0.000 2.547 145 A HA 0.460 4.782 4.320 0.004 0.000 0.297 145 A C -0.752 176.766 177.584 -0.109 0.000 1.056 145 A CA -0.866 51.103 52.037 -0.112 0.000 0.688 145 A CB 1.594 20.389 19.000 -0.343 0.000 1.282 145 A HN 0.224 nan 8.150 nan 0.000 0.400 146 K N 1.436 121.774 120.400 -0.105 0.000 2.213 146 K HA 0.597 4.920 4.320 0.004 0.000 0.270 146 K C -1.237 175.292 176.600 -0.119 0.000 1.002 146 K CA -0.320 55.914 56.287 -0.089 0.000 0.868 146 K CB 1.400 33.855 32.500 -0.075 0.000 1.093 146 K HN 0.499 nan 8.250 nan 0.000 0.454 147 V N 4.945 124.789 119.914 -0.116 0.000 2.380 147 V HA 0.318 4.440 4.120 0.004 0.000 0.286 147 V C -0.289 175.697 176.094 -0.180 0.000 1.015 147 V CA -0.848 61.342 62.300 -0.183 0.000 0.834 147 V CB 1.453 33.163 31.823 -0.188 0.000 1.009 147 V HN 0.606 nan 8.190 nan 0.000 0.428 148 Q N 2.991 122.669 119.800 -0.203 0.000 2.312 148 Q HA 0.478 4.821 4.340 0.004 0.000 0.263 148 Q C -1.413 174.486 176.000 -0.169 0.000 0.995 148 Q CA -0.517 55.215 55.803 -0.118 0.000 0.853 148 Q CB 2.754 31.460 28.738 -0.054 0.000 1.300 148 Q HN 0.705 nan 8.270 nan 0.000 0.448 149 W N 1.742 123.045 121.300 0.005 0.000 2.496 149 W HA 0.452 5.114 4.660 0.003 0.000 0.327 149 W C -0.065 176.435 176.519 -0.031 0.000 1.086 149 W CA -0.431 56.919 57.345 0.008 0.000 1.222 149 W CB 1.289 30.770 29.460 0.036 0.000 1.304 149 W HN 0.242 nan 8.180 nan 0.000 0.547 150 K N 1.919 122.451 120.400 0.220 0.000 2.507 150 K HA 0.543 4.866 4.320 0.004 0.000 0.251 150 K C -1.735 174.828 176.600 -0.062 0.000 0.943 150 K CA -0.917 55.395 56.287 0.041 0.000 0.794 150 K CB 2.687 35.180 32.500 -0.011 0.000 1.188 150 K HN 0.247 nan 8.250 nan 0.000 0.428 151 V N 3.791 123.588 119.914 -0.195 0.000 2.444 151 V HA 0.224 4.346 4.120 0.004 0.000 0.294 151 V C -0.867 174.981 176.094 -0.411 0.000 1.022 151 V CA -0.219 61.806 62.300 -0.458 0.000 0.850 151 V CB 1.367 32.838 31.823 -0.587 0.000 0.992 151 V HN 0.886 nan 8.190 nan 0.000 0.426 152 D N 5.459 125.630 120.400 -0.382 0.000 2.686 152 D HA -0.194 4.448 4.640 0.004 0.000 0.235 152 D C 0.896 177.106 176.300 -0.151 0.000 1.160 152 D CA 1.433 55.303 54.000 -0.217 0.000 0.645 152 D CB -0.745 39.972 40.800 -0.138 0.000 1.039 152 D HN 0.875 nan 8.370 nan 0.000 0.423 153 N N -3.181 115.435 118.700 -0.140 0.000 2.936 153 N HA -0.232 4.511 4.740 0.004 0.000 0.236 153 N C 0.153 175.615 175.510 -0.081 0.000 0.930 153 N CA 1.378 54.374 53.050 -0.091 0.000 0.966 153 N CB -1.275 37.172 38.487 -0.066 0.000 1.090 153 N HN 0.566 nan 8.380 nan 0.000 0.592 154 A N 1.119 123.872 122.820 -0.111 0.000 2.302 154 A HA 0.488 4.810 4.320 0.004 0.000 0.295 154 A C 0.649 178.198 177.584 -0.058 0.000 1.235 154 A CA -0.337 51.647 52.037 -0.088 0.000 0.876 154 A CB 0.360 19.287 19.000 -0.121 0.000 1.133 154 A HN 0.311 nan 8.150 nan 0.000 0.533 155 L N 2.846 124.054 121.223 -0.026 0.000 2.499 155 L HA 0.072 4.414 4.340 0.004 0.000 0.273 155 L C 0.122 177.002 176.870 0.017 0.000 1.195 155 L CA -0.222 54.622 54.840 0.007 0.000 0.882 155 L CB 0.562 42.625 42.059 0.008 0.000 1.133 155 L HN 0.714 nan 8.230 nan 0.000 0.483 156 Q N 2.819 122.655 119.800 0.060 0.000 2.249 156 Q HA 0.558 4.900 4.340 0.004 0.000 0.226 156 Q C -0.668 175.373 176.000 0.068 0.000 0.983 156 Q CA -0.375 55.462 55.803 0.057 0.000 0.930 156 Q CB 1.894 30.681 28.738 0.082 0.000 1.193 156 Q HN 0.741 nan 8.270 nan 0.000 0.508 157 S N -2.961 112.767 115.700 0.047 0.000 2.578 157 S HA 0.520 4.992 4.470 0.004 0.000 0.285 157 S C 0.248 174.868 174.600 0.033 0.000 1.126 157 S CA -0.399 57.830 58.200 0.048 0.000 0.878 157 S CB 1.102 64.324 63.200 0.036 0.000 1.091 157 S HN 1.012 nan 8.310 nan 0.000 0.450 158 G N 2.076 110.899 108.800 0.039 0.000 2.187 158 G HA2 -0.326 3.637 3.960 0.004 0.000 0.261 158 G HA3 -0.326 3.637 3.960 0.004 0.000 0.261 158 G C 0.080 174.990 174.900 0.018 0.000 1.000 158 G CA 0.738 45.855 45.100 0.028 0.000 0.718 158 G HN 1.577 nan 8.290 nan 0.000 0.519 159 N N -1.514 117.193 118.700 0.011 0.000 2.307 159 N HA 0.392 5.134 4.740 0.004 0.000 0.248 159 N C -0.016 175.462 175.510 -0.052 0.000 1.322 159 N CA 0.085 53.124 53.050 -0.020 0.000 0.861 159 N CB 0.945 39.412 38.487 -0.034 0.000 1.303 159 N HN 0.557 nan 8.380 nan 0.000 0.498 160 S N -0.463 115.239 115.700 0.003 0.000 2.548 160 S HA 0.329 4.801 4.470 0.004 0.000 0.276 160 S C 0.055 174.708 174.600 0.089 0.000 1.129 160 S CA -0.758 57.463 58.200 0.036 0.000 0.931 160 S CB 2.273 65.564 63.200 0.152 0.000 1.068 160 S HN 0.173 nan 8.310 nan 0.000 0.480 161 Q N 1.915 121.773 119.800 0.097 0.000 1.738 161 Q HA 0.647 4.990 4.340 0.004 0.000 0.471 161 Q C -0.431 175.639 176.000 0.117 0.000 0.931 161 Q CA 0.339 56.196 55.803 0.090 0.000 0.869 161 Q CB -0.474 28.306 28.738 0.070 0.000 1.561 161 Q HN 0.943 nan 8.270 nan 0.000 0.400 162 E N -1.698 118.576 120.200 0.123 0.000 7.211 162 E HA 0.097 4.449 4.350 0.004 0.000 0.259 162 E C -1.851 174.811 176.600 0.104 0.000 0.891 162 E CA 0.233 56.709 56.400 0.127 0.000 1.712 162 E CB -0.626 29.143 29.700 0.115 0.000 0.899 162 E HN 0.461 nan 8.360 nan 0.000 0.335 163 S N 2.915 118.683 115.700 0.113 0.000 2.538 163 S HA 0.813 5.285 4.470 0.004 0.000 0.288 163 S C -1.477 173.196 174.600 0.121 0.000 1.108 163 S CA -0.133 58.127 58.200 0.101 0.000 0.971 163 S CB 1.885 65.137 63.200 0.086 0.000 1.041 163 S HN 0.812 nan 8.310 nan 0.000 0.483 164 V N 4.695 124.680 119.914 0.118 0.000 2.709 164 V HA 0.809 4.931 4.120 0.004 0.000 0.308 164 V C 0.259 176.437 176.094 0.141 0.000 1.062 164 V CA -0.016 62.371 62.300 0.146 0.000 0.901 164 V CB 1.635 33.546 31.823 0.147 0.000 1.003 164 V HN 1.120 nan 8.190 nan 0.000 0.425 165 T N 3.216 117.858 114.554 0.147 0.000 2.701 165 T HA 0.377 4.729 4.350 0.004 0.000 0.303 165 T C 0.192 175.003 174.700 0.184 0.000 1.030 165 T CA -0.257 61.916 62.100 0.122 0.000 1.010 165 T CB 0.647 69.557 68.868 0.070 0.000 1.007 165 T HN 0.809 nan 8.240 nan 0.000 0.532 166 E N 0.455 120.722 120.200 0.112 0.000 2.345 166 E HA 0.136 4.488 4.350 0.004 0.000 0.259 166 E C 0.148 176.718 176.600 -0.050 0.000 1.117 166 E CA -0.438 56.031 56.400 0.115 0.000 0.913 166 E CB 0.635 30.374 29.700 0.065 0.000 1.057 166 E HN 0.760 nan 8.360 nan 0.000 0.432 167 Q N 1.658 121.336 119.800 -0.203 0.000 2.269 167 Q HA -0.110 4.232 4.340 0.004 0.000 0.300 167 Q C -0.125 175.681 176.000 -0.323 0.000 1.070 167 Q CA 0.237 55.686 55.803 -0.590 0.000 0.957 167 Q CB 0.452 28.925 28.738 -0.441 0.000 1.131 167 Q HN 0.294 nan 8.270 nan 0.000 0.377 168 D N 1.855 122.053 120.400 -0.337 0.000 2.488 168 D HA -0.070 4.572 4.640 0.004 0.000 0.238 168 D C 0.638 176.835 176.300 -0.171 0.000 1.138 168 D CA 0.562 54.442 54.000 -0.201 0.000 0.873 168 D CB 0.998 41.689 40.800 -0.181 0.000 1.183 168 D HN 0.730 nan 8.370 nan 0.000 0.458 169 S N 3.945 119.575 115.700 -0.117 0.000 2.423 169 S HA -0.109 4.363 4.470 0.004 0.000 0.231 169 S C 1.376 175.915 174.600 -0.101 0.000 1.014 169 S CA 0.656 58.797 58.200 -0.098 0.000 0.965 169 S CB 0.264 63.427 63.200 -0.062 0.000 0.785 169 S HN 0.441 nan 8.310 nan 0.000 0.495 170 K N -0.008 120.335 120.400 -0.096 0.000 2.367 170 K HA 0.267 4.589 4.320 0.004 0.000 0.195 170 K C 0.742 177.281 176.600 -0.102 0.000 1.060 170 K CA 0.427 56.662 56.287 -0.086 0.000 1.022 170 K CB 0.228 32.691 32.500 -0.061 0.000 0.894 170 K HN 0.274 nan 8.250 nan 0.000 0.540 171 D N -0.125 120.201 120.400 -0.124 0.000 2.431 171 D HA 0.069 4.711 4.640 0.004 0.000 0.227 171 D C 0.111 176.298 176.300 -0.189 0.000 1.030 171 D CA 0.386 54.306 54.000 -0.133 0.000 0.897 171 D CB 0.648 41.380 40.800 -0.113 0.000 1.058 171 D HN -0.136 nan 8.370 nan 0.000 0.500 172 S N -0.863 114.694 115.700 -0.238 0.000 2.929 172 S HA -0.162 4.310 4.470 0.004 0.000 0.271 172 S C 0.655 175.045 174.600 -0.350 0.000 1.295 172 S CA 1.151 59.161 58.200 -0.317 0.000 1.277 172 S CB -1.965 61.031 63.200 -0.339 0.000 1.557 172 S HN 0.564 nan 8.310 nan 0.000 0.666 173 T N -0.884 113.498 114.554 -0.287 0.000 2.862 173 T HA 0.740 5.093 4.350 0.004 0.000 0.276 173 T C -0.325 174.099 174.700 -0.460 0.000 0.974 173 T CA -0.485 61.473 62.100 -0.237 0.000 0.966 173 T CB 0.992 69.783 68.868 -0.129 0.000 1.072 173 T HN 0.190 nan 8.240 nan 0.000 0.538 174 Y N -0.952 119.072 120.300 -0.461 0.000 2.570 174 Y HA 0.652 5.205 4.550 0.006 0.000 0.345 174 Y C 0.348 175.703 175.900 -0.908 0.000 1.014 174 Y CA -0.866 56.846 58.100 -0.647 0.000 1.063 174 Y CB 2.731 40.714 38.460 -0.794 0.000 1.272 174 Y HN 0.782 nan 8.280 nan 0.000 0.477 175 S N 1.929 117.491 115.700 -0.230 0.000 2.595 175 S HA 0.802 5.275 4.470 0.004 0.000 0.281 175 S C -1.925 172.813 174.600 0.229 0.000 1.117 175 S CA -0.656 57.564 58.200 0.033 0.000 0.873 175 S CB 2.074 65.319 63.200 0.075 0.000 1.108 175 S HN 0.517 nan 8.310 nan 0.000 0.477 176 L N 0.459 121.912 121.223 0.383 0.000 2.506 176 L HA 0.920 5.262 4.340 0.004 0.000 0.257 176 L C -0.901 176.109 176.870 0.234 0.000 0.964 176 L CA -0.687 54.333 54.840 0.300 0.000 0.836 176 L CB 1.425 43.699 42.059 0.359 0.000 1.384 176 L HN 0.675 nan 8.230 nan 0.000 0.410 177 S N 1.152 116.964 115.700 0.186 0.000 2.482 177 S HA 0.847 5.319 4.470 0.004 0.000 0.303 177 S C -0.462 174.255 174.600 0.195 0.000 1.091 177 S CA -0.293 58.018 58.200 0.185 0.000 1.057 177 S CB 1.437 64.726 63.200 0.148 0.000 1.031 177 S HN 1.187 nan 8.310 nan 0.000 0.485 178 S N 1.951 117.802 115.700 0.251 0.000 2.519 178 S HA 0.667 5.139 4.470 0.004 0.000 0.309 178 S C -0.814 174.082 174.600 0.495 0.000 1.100 178 S CA -0.390 58.013 58.200 0.339 0.000 1.059 178 S CB 1.112 64.493 63.200 0.301 0.000 1.008 178 S HN 0.795 nan 8.310 nan 0.000 0.478 179 T N 5.058 119.828 114.554 0.359 0.000 2.792 179 T HA 0.480 4.833 4.350 0.004 0.000 0.280 179 T C -0.980 173.704 174.700 -0.026 0.000 0.990 179 T CA -0.377 61.842 62.100 0.199 0.000 0.960 179 T CB 1.034 69.957 68.868 0.092 0.000 0.939 179 T HN 0.581 nan 8.240 nan 0.000 0.439 180 L N 4.313 125.302 121.223 -0.391 0.000 2.280 180 L HA 0.658 5.000 4.340 0.004 0.000 0.287 180 L C 0.121 176.798 176.870 -0.323 0.000 1.023 180 L CA -0.026 54.400 54.840 -0.689 0.000 0.819 180 L CB 1.328 42.483 42.059 -1.507 0.000 1.212 180 L HN 0.663 nan 8.230 nan 0.000 0.420 181 T N 6.760 121.199 114.554 -0.191 0.000 2.791 181 T HA 0.704 5.057 4.350 0.004 0.000 0.288 181 T C -0.777 173.887 174.700 -0.060 0.000 0.999 181 T CA -0.571 61.466 62.100 -0.105 0.000 0.952 181 T CB 0.328 69.156 68.868 -0.066 0.000 0.938 181 T HN 0.697 nan 8.240 nan 0.000 0.444 182 L N 1.695 122.903 121.223 -0.026 0.000 2.409 182 L HA 0.806 5.149 4.340 0.004 0.000 0.255 182 L C -0.078 176.824 176.870 0.053 0.000 1.027 182 L CA -1.281 53.578 54.840 0.032 0.000 0.834 182 L CB 1.543 43.654 42.059 0.087 0.000 1.426 182 L HN 0.559 nan 8.230 nan 0.000 0.411 183 S N 0.684 116.427 115.700 0.071 0.000 2.525 183 S HA 0.017 4.489 4.470 0.004 0.000 0.285 183 S C 1.109 175.777 174.600 0.115 0.000 1.283 183 S CA 0.144 58.386 58.200 0.071 0.000 1.072 183 S CB 0.462 63.701 63.200 0.065 0.000 0.867 183 S HN 0.885 nan 8.310 nan 0.000 0.492 184 K N 4.306 124.757 120.400 0.084 0.000 2.127 184 K HA -0.221 4.102 4.320 0.004 0.000 0.208 184 K C 1.959 178.655 176.600 0.160 0.000 1.047 184 K CA 1.708 58.067 56.287 0.120 0.000 0.927 184 K CB -0.628 31.907 32.500 0.059 0.000 0.716 184 K HN 0.773 nan 8.250 nan 0.000 0.450 185 A N 1.848 124.731 122.820 0.104 0.000 1.845 185 A HA -0.212 4.110 4.320 0.004 0.000 0.215 185 A C 1.696 179.333 177.584 0.088 0.000 1.195 185 A CA 2.075 54.158 52.037 0.077 0.000 0.616 185 A CB -0.777 18.252 19.000 0.049 0.000 0.832 185 A HN 0.470 nan 8.150 nan 0.000 0.443 186 D N -1.481 118.991 120.400 0.120 0.000 2.104 186 D HA -0.205 4.437 4.640 0.004 0.000 0.194 186 D C 1.710 178.162 176.300 0.254 0.000 0.994 186 D CA 1.780 55.880 54.000 0.166 0.000 0.830 186 D CB -0.716 40.201 40.800 0.194 0.000 0.959 186 D HN 0.637 nan 8.370 nan 0.000 0.452 187 Y N 1.623 122.032 120.300 0.181 0.000 2.151 187 Y HA -0.214 4.338 4.550 0.004 0.000 0.284 187 Y C 1.871 177.896 175.900 0.208 0.000 1.166 187 Y CA 1.776 60.012 58.100 0.226 0.000 1.163 187 Y CB 0.013 38.521 38.460 0.080 0.000 0.974 187 Y HN -0.004 nan 8.280 nan 0.000 0.511 188 E N -0.283 119.951 120.200 0.056 0.000 2.482 188 E HA -0.101 4.252 4.350 0.004 0.000 0.196 188 E C 1.432 177.972 176.600 -0.100 0.000 1.047 188 E CA 0.411 56.789 56.400 -0.037 0.000 0.869 188 E CB 0.030 29.773 29.700 0.070 0.000 0.836 188 E HN 0.528 nan 8.360 nan 0.000 0.520 189 K N -0.135 120.167 120.400 -0.163 0.000 2.444 189 K HA 0.074 4.396 4.320 0.004 0.000 0.193 189 K C -0.112 176.139 176.600 -0.582 0.000 1.024 189 K CA 0.335 56.406 56.287 -0.360 0.000 1.077 189 K CB 0.287 32.513 32.500 -0.457 0.000 0.833 189 K HN 0.144 nan 8.250 nan 0.000 0.517 190 H N -1.506 117.520 119.070 -0.073 0.000 2.747 190 H HA 0.195 4.753 4.556 0.004 0.000 0.371 190 H C 0.450 175.735 175.328 -0.072 0.000 1.161 190 H CA -0.833 55.149 56.048 -0.110 0.000 1.167 190 H CB 2.138 31.776 29.762 -0.206 0.000 1.732 190 H HN -0.259 nan 8.280 nan 0.000 0.544 191 K N 0.924 121.340 120.400 0.027 0.000 2.172 191 K HA 0.142 4.464 4.320 0.004 0.000 0.203 191 K C -0.143 176.451 176.600 -0.010 0.000 1.040 191 K CA 0.458 56.756 56.287 0.018 0.000 0.974 191 K CB 0.658 33.155 32.500 -0.006 0.000 0.857 191 K HN 0.296 nan 8.250 nan 0.000 0.464 192 V N 1.507 121.323 119.914 -0.164 0.000 2.435 192 V HA 0.474 4.596 4.120 0.004 0.000 0.290 192 V C -1.685 174.121 176.094 -0.481 0.000 1.030 192 V CA -0.774 61.398 62.300 -0.214 0.000 0.881 192 V CB 0.851 32.590 31.823 -0.140 0.000 0.983 192 V HN 0.228 nan 8.190 nan 0.000 0.445 193 Y N 4.781 124.836 120.300 -0.408 0.000 2.335 193 Y HA 0.823 5.375 4.550 0.004 0.000 0.338 193 Y C 0.425 176.224 175.900 -0.168 0.000 0.977 193 Y CA -0.059 57.844 58.100 -0.327 0.000 1.114 193 Y CB 2.147 40.249 38.460 -0.597 0.000 1.182 193 Y HN 1.001 nan 8.280 nan 0.000 0.463 194 A N 2.234 125.119 122.820 0.108 0.000 2.427 194 A HA 0.668 4.990 4.320 0.004 0.000 0.298 194 A C -1.077 176.550 177.584 0.072 0.000 1.036 194 A CA -0.798 51.292 52.037 0.087 0.000 0.701 194 A CB 0.239 19.234 19.000 -0.009 0.000 1.250 194 A HN 0.925 nan 8.150 nan 0.000 0.412 195 c N 1.167 119.697 118.600 -0.117 0.000 2.298 195 c HA 0.809 5.381 4.570 0.004 0.000 0.323 195 c C -0.134 173.780 174.090 -0.293 0.000 1.284 195 c CA -0.695 55.351 56.329 -0.471 0.000 1.577 195 c CB 0.220 42.100 42.510 -1.050 0.000 2.249 195 c HN 0.928 nan 8.230 nan 0.000 0.497 196 E N 1.824 121.873 120.200 -0.253 0.000 2.197 196 E HA 0.558 4.910 4.350 0.004 0.000 0.281 196 E C -1.060 175.423 176.600 -0.196 0.000 0.995 196 E CA -0.388 55.908 56.400 -0.173 0.000 0.808 196 E CB 1.822 31.452 29.700 -0.117 0.000 1.093 196 E HN 0.799 nan 8.360 nan 0.000 0.394 197 V N 3.775 123.589 119.914 -0.167 0.000 2.540 197 V HA 0.511 4.634 4.120 0.004 0.000 0.302 197 V C -0.992 175.031 176.094 -0.119 0.000 1.035 197 V CA -0.165 62.035 62.300 -0.168 0.000 0.873 197 V CB 2.072 33.779 31.823 -0.194 0.000 0.992 197 V HN 0.702 nan 8.190 nan 0.000 0.428 198 T N 5.932 120.423 114.554 -0.105 0.000 2.786 198 T HA 0.590 4.943 4.350 0.004 0.000 0.283 198 T C -1.363 173.317 174.700 -0.035 0.000 0.992 198 T CA -0.051 62.008 62.100 -0.069 0.000 0.954 198 T CB 0.500 69.325 68.868 -0.072 0.000 0.934 198 T HN 0.969 nan 8.240 nan 0.000 0.440 199 H N 1.104 120.096 119.070 -0.131 0.000 2.974 199 H HA 0.283 4.841 4.556 0.004 0.000 0.366 199 H C 0.856 176.139 175.328 -0.076 0.000 1.155 199 H CA -0.576 55.393 56.048 -0.132 0.000 1.186 199 H CB 1.723 31.377 29.762 -0.179 0.000 1.799 199 H HN 0.549 nan 8.280 nan 0.000 0.541 200 Q N 2.603 122.065 119.800 -0.563 0.000 2.325 200 Q HA -0.115 4.227 4.340 0.004 0.000 0.211 200 Q C 0.829 176.781 176.000 -0.079 0.000 0.988 200 Q CA 1.967 57.583 55.803 -0.311 0.000 0.887 200 Q CB -0.203 28.309 28.738 -0.376 0.000 0.915 200 Q HN 0.853 nan 8.270 nan 0.000 0.440 201 G N -0.274 108.615 108.800 0.149 0.000 3.189 201 G HA2 0.248 4.210 3.960 0.004 0.000 0.225 201 G HA3 0.248 4.210 3.960 0.004 0.000 0.225 201 G C -0.350 174.626 174.900 0.128 0.000 1.159 201 G CA -0.339 44.882 45.100 0.201 0.000 0.763 201 G HN 0.092 nan 8.290 nan 0.000 0.549 202 L N 1.367 122.645 121.223 0.092 0.000 2.307 202 L HA 0.343 4.685 4.340 0.004 0.000 0.284 202 L C 1.687 178.564 176.870 0.013 0.000 1.023 202 L CA -0.386 54.476 54.840 0.038 0.000 0.810 202 L CB 1.712 43.783 42.059 0.020 0.000 1.231 202 L HN 0.129 nan 8.230 nan 0.000 0.423 203 S N 0.870 116.573 115.700 0.005 0.000 2.368 203 S HA -0.034 4.438 4.470 0.004 0.000 0.225 203 S C 0.679 175.272 174.600 -0.012 0.000 1.030 203 S CA 0.807 59.005 58.200 -0.003 0.000 0.999 203 S CB -0.275 62.923 63.200 -0.003 0.000 0.844 203 S HN 0.682 nan 8.310 nan 0.000 0.459 204 S N 0.726 116.417 115.700 -0.016 0.000 2.569 204 S HA 0.692 5.164 4.470 0.004 0.000 0.280 204 S C -3.423 171.159 174.600 -0.030 0.000 1.111 204 S CA -1.860 56.326 58.200 -0.023 0.000 0.887 204 S CB 1.066 64.252 63.200 -0.023 0.000 1.095 204 S HN 0.019 nan 8.310 nan 0.000 0.476 205 P HA 0.156 nan 4.420 nan 0.000 0.261 205 P C -0.947 176.320 177.300 -0.055 0.000 1.183 205 P CA -0.090 62.980 63.100 -0.050 0.000 0.761 205 P CB 0.250 31.919 31.700 -0.053 0.000 0.785 206 V N 3.591 123.464 119.914 -0.069 0.000 2.481 206 V HA 0.453 4.576 4.120 0.004 0.000 0.286 206 V C 0.675 176.716 176.094 -0.088 0.000 1.042 206 V CA -0.162 62.092 62.300 -0.076 0.000 0.928 206 V CB 1.418 33.188 31.823 -0.088 0.000 0.986 206 V HN 0.665 nan 8.190 nan 0.000 0.462 207 T N 3.050 117.558 114.554 -0.076 0.000 2.841 207 T HA 0.615 4.967 4.350 0.004 0.000 0.283 207 T C -0.763 173.900 174.700 -0.062 0.000 1.000 207 T CA -0.888 61.166 62.100 -0.077 0.000 0.977 207 T CB 1.698 70.529 68.868 -0.061 0.000 0.979 207 T HN 0.477 nan 8.240 nan 0.000 0.446 208 K N 2.228 122.593 120.400 -0.058 0.000 2.318 208 K HA 0.767 5.089 4.320 0.004 0.000 0.249 208 K C -0.775 175.851 176.600 0.043 0.000 0.942 208 K CA -0.704 55.574 56.287 -0.014 0.000 0.808 208 K CB 2.179 34.662 32.500 -0.028 0.000 1.189 208 K HN 1.026 nan 8.250 nan 0.000 0.428 209 S N 0.636 116.393 115.700 0.095 0.000 2.595 209 S HA 0.742 5.214 4.470 0.004 0.000 0.270 209 S C -1.128 173.593 174.600 0.202 0.000 1.145 209 S CA -1.072 57.199 58.200 0.117 0.000 0.825 209 S CB 0.997 64.203 63.200 0.010 0.000 1.107 209 S HN 0.523 nan 8.310 nan 0.000 0.461 210 F N -0.882 119.161 119.950 0.155 0.000 2.662 210 F HA 0.760 5.289 4.527 0.004 0.000 0.312 210 F C -1.425 174.484 175.800 0.182 0.000 1.113 210 F CA -1.052 57.029 58.000 0.136 0.000 0.951 210 F CB 1.097 40.170 39.000 0.122 0.000 1.344 210 F HN 0.534 nan 8.300 nan 0.000 0.462 211 N N 1.922 120.751 118.700 0.216 0.000 2.408 211 N HA 0.250 4.993 4.740 0.004 0.000 0.280 211 N C -0.767 174.928 175.510 0.307 0.000 1.002 211 N CA -0.688 52.448 53.050 0.142 0.000 0.907 211 N CB 2.079 40.633 38.487 0.111 0.000 1.161 211 N HN 0.704 nan 8.380 nan 0.000 0.488 212 R N 0.904 121.563 120.500 0.264 0.000 2.474 212 R HA -0.107 4.235 4.340 0.004 0.000 0.290 212 R C 1.159 177.591 176.300 0.220 0.000 0.918 212 R CA 1.689 57.958 56.100 0.282 0.000 1.130 212 R CB -0.245 30.102 30.300 0.078 0.000 0.881 212 R HN 0.913 nan 8.270 nan 0.000 0.416 213 G N 3.599 112.538 108.800 0.232 0.000 2.458 213 G HA2 -0.356 3.606 3.960 0.004 0.000 0.237 213 G HA3 -0.356 3.606 3.960 0.004 0.000 0.237 213 G C 0.318 175.295 174.900 0.128 0.000 1.113 213 G CA 0.434 45.624 45.100 0.149 0.000 0.655 213 G HN 0.737 nan 8.290 nan 0.000 0.513 214 E N 0.466 120.756 120.200 0.150 0.000 2.322 214 E HA 0.415 4.767 4.350 0.004 0.000 0.195 214 E C 0.447 177.119 176.600 0.120 0.000 1.198 214 E CA 0.069 56.541 56.400 0.120 0.000 1.132 214 E CB 0.040 29.808 29.700 0.114 0.000 1.213 214 E HN 0.441 nan 8.360 nan 0.000 0.450 215 C N 0.000 119.363 119.300 0.105 0.000 2.653 215 C HA 0.000 4.462 4.460 0.004 0.000 0.325 215 C CA 0.000 59.051 59.018 0.055 0.000 1.963 215 C CB 0.000 27.749 27.740 0.014 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568