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 2x54_1_O DATA FIRST_RESID 2 DATA SEQUENCE TIKNFTFFSP NSTEFPVGSN NDGKLYMMLT GMDYRTIRRK DWSSPLNTAL DATA SEQUENCE NVQYTNTSII AGGRYFELLN ETVALKGDSV NYIHANIDLT QTANPVSLSA DATA SEQUENCE ETANNSNGVD INNGSGVLKV CFDIVTTSGT GVTSTKPIVQ TSTLDSISVN DATA SEQUENCE DMTVSGSIDV PVQTLTVEAG NGLQLQLTKK NNDLVIVRFF GSVSNIQKGW DATA SEQUENCE NMSGTWVDRP FRPAAVQSLV GHFAGRDTSF HIDINPNGSI TWWGANIDKT DATA SEQUENCE PIATRGNGSY FIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.603 123.164 120.570 -0.015 0.000 2.339 3 I HA 0.414 4.581 4.170 -0.004 0.000 0.290 3 I C 0.335 176.418 176.117 -0.058 0.000 0.994 3 I CA -0.766 60.517 61.300 -0.030 0.000 1.191 3 I CB 1.588 39.556 38.000 -0.055 0.000 1.343 3 I HN 0.449 nan 8.210 nan 0.000 0.458 4 K N 5.962 126.326 120.400 -0.060 0.000 2.268 4 K HA 0.335 4.653 4.320 -0.004 0.000 0.276 4 K C -0.753 175.596 176.600 -0.418 0.000 1.080 4 K CA -0.434 55.732 56.287 -0.201 0.000 0.910 4 K CB 0.649 33.099 32.500 -0.085 0.000 1.163 4 K HN 0.554 nan 8.250 nan 0.000 0.465 5 N N 2.109 120.512 118.700 -0.495 0.000 2.499 5 N HA 0.243 4.980 4.740 -0.004 0.000 0.281 5 N C -0.158 174.985 175.510 -0.613 0.000 1.098 5 N CA -0.228 52.511 53.050 -0.518 0.000 0.979 5 N CB 0.687 38.553 38.487 -1.036 0.000 1.121 5 N HN 0.389 nan 8.380 nan 0.000 0.466 6 F N -0.852 119.190 119.950 0.154 0.000 2.495 6 F HA 0.145 4.669 4.527 -0.004 0.000 0.272 6 F C 1.221 176.979 175.800 -0.070 0.000 0.919 6 F CA -0.196 57.845 58.000 0.069 0.000 1.178 6 F CB 0.230 39.233 39.000 0.005 0.000 1.030 6 F HN 0.267 nan 8.300 nan 0.000 0.777 7 T N 2.720 117.170 114.554 -0.173 0.000 4.099 7 T HA 0.313 4.661 4.350 -0.004 0.000 0.223 7 T C -0.889 173.164 174.700 -1.078 0.000 0.968 7 T CA 0.506 62.282 62.100 -0.540 0.000 0.966 7 T CB -1.412 67.139 68.868 -0.529 0.000 1.328 7 T HN -0.099 nan 8.240 nan 0.000 0.783 8 F N -0.428 119.329 119.950 -0.322 0.000 2.685 8 F HA 0.598 5.123 4.527 -0.004 0.000 0.315 8 F C -0.534 175.123 175.800 -0.238 0.000 1.126 8 F CA -1.999 55.742 58.000 -0.431 0.000 0.950 8 F CB 1.198 39.866 39.000 -0.554 0.000 1.360 8 F HN 0.024 nan 8.300 nan 0.000 0.469 9 F N 0.456 120.617 119.950 0.351 0.000 2.384 9 F HA 0.482 5.007 4.527 -0.004 0.000 0.338 9 F C 0.334 176.351 175.800 0.362 0.000 1.103 9 F CA -0.729 57.447 58.000 0.294 0.000 1.157 9 F CB 1.293 40.402 39.000 0.182 0.000 1.167 9 F HN 0.146 nan 8.300 nan 0.000 0.529 10 S N 4.238 120.188 115.700 0.418 0.000 2.505 10 S HA 0.264 4.732 4.470 -0.004 0.000 0.280 10 S C -1.988 172.686 174.600 0.122 0.000 1.197 10 S CA -0.997 57.306 58.200 0.171 0.000 1.138 10 S CB 1.096 64.346 63.200 0.084 0.000 1.010 10 S HN 0.373 nan 8.310 nan 0.000 0.480 11 P HA -0.024 nan 4.420 nan 0.000 0.217 11 P C 0.727 178.035 177.300 0.012 0.000 1.150 11 P CA 0.892 64.017 63.100 0.040 0.000 0.832 11 P CB 0.139 31.858 31.700 0.031 0.000 0.787 12 N N -1.205 117.492 118.700 -0.005 0.000 2.314 12 N HA 0.046 4.784 4.740 -0.004 0.000 0.200 12 N C -0.054 175.449 175.510 -0.013 0.000 1.135 12 N CA 0.294 53.334 53.050 -0.016 0.000 0.835 12 N CB -0.178 38.289 38.487 -0.034 0.000 0.989 12 N HN -0.088 nan 8.380 nan 0.000 0.478 13 S N -0.840 114.863 115.700 0.005 0.000 3.521 13 S HA -0.153 4.314 4.470 -0.004 0.000 0.328 13 S C 1.203 175.804 174.600 0.002 0.000 1.165 13 S CA 1.430 59.642 58.200 0.020 0.000 0.941 13 S CB -1.734 61.480 63.200 0.024 0.000 0.951 13 S HN 0.729 nan 8.310 nan 0.000 0.539 14 T N -3.913 110.619 114.554 -0.037 0.000 3.051 14 T HA 0.257 4.605 4.350 -0.004 0.000 0.254 14 T C 1.103 175.721 174.700 -0.136 0.000 0.916 14 T CA 0.331 62.396 62.100 -0.059 0.000 0.894 14 T CB 0.064 68.897 68.868 -0.057 0.000 1.251 14 T HN 0.179 nan 8.240 nan 0.000 0.517 15 E N 1.834 121.883 120.200 -0.253 0.000 2.035 15 E HA -0.010 4.337 4.350 -0.004 0.000 0.204 15 E C -0.384 175.745 176.600 -0.786 0.000 1.025 15 E CA 1.573 57.598 56.400 -0.626 0.000 0.835 15 E CB -0.265 28.922 29.700 -0.855 0.000 0.764 15 E HN 0.633 nan 8.360 nan 0.000 0.457 16 F N 0.605 120.566 119.950 0.018 0.000 2.449 16 F HA 0.344 4.868 4.527 -0.004 0.000 0.344 16 F C -2.275 173.565 175.800 0.067 0.000 1.180 16 F CA -2.742 55.256 58.000 -0.004 0.000 1.209 16 F CB 0.746 39.748 39.000 0.003 0.000 1.440 16 F HN -0.159 nan 8.300 nan 0.000 0.526 17 P HA 0.245 nan 4.420 nan 0.000 0.286 17 P C -0.691 176.821 177.300 0.354 0.000 1.269 17 P CA -0.419 62.808 63.100 0.212 0.000 0.787 17 P CB 2.276 34.058 31.700 0.137 0.000 0.920 18 V N 3.546 123.640 119.914 0.299 0.000 2.357 18 V HA 0.706 4.823 4.120 -0.004 0.000 0.284 18 V C 0.325 176.465 176.094 0.076 0.000 1.018 18 V CA -0.196 62.257 62.300 0.254 0.000 0.841 18 V CB 0.841 32.778 31.823 0.190 0.000 0.991 18 V HN 0.733 nan 8.190 nan 0.000 0.437 19 G N 3.905 112.709 108.800 0.008 0.000 2.535 19 G HA2 0.385 4.343 3.960 -0.004 0.000 0.303 19 G HA3 0.385 4.343 3.960 -0.004 0.000 0.303 19 G C 1.078 175.949 174.900 -0.049 0.000 1.237 19 G CA 0.188 45.285 45.100 -0.004 0.000 0.986 19 G HN 1.182 nan 8.290 nan 0.000 0.494 20 S N 0.201 115.899 115.700 -0.004 0.000 2.370 20 S HA -0.220 4.248 4.470 -0.004 0.000 0.226 20 S C 1.984 176.581 174.600 -0.005 0.000 1.033 20 S CA 1.783 59.994 58.200 0.019 0.000 1.011 20 S CB -0.507 62.722 63.200 0.048 0.000 0.852 20 S HN 0.755 nan 8.310 nan 0.000 0.457 21 N N 2.803 121.489 118.700 -0.024 0.000 2.216 21 N HA -0.124 4.613 4.740 -0.004 0.000 0.183 21 N C 1.197 176.635 175.510 -0.121 0.000 1.017 21 N CA 1.574 54.607 53.050 -0.029 0.000 0.861 21 N CB -1.127 37.356 38.487 -0.006 0.000 0.986 21 N HN 0.660 nan 8.380 nan 0.000 0.428 22 N N 0.608 119.161 118.700 -0.244 0.000 2.188 22 N HA -0.090 4.648 4.740 -0.004 0.000 0.184 22 N C 0.851 176.094 175.510 -0.446 0.000 1.018 22 N CA 1.213 53.964 53.050 -0.499 0.000 0.858 22 N CB -0.038 37.871 38.487 -0.963 0.000 0.989 22 N HN 0.179 nan 8.380 nan 0.000 0.426 23 D N -0.171 120.017 120.400 -0.353 0.000 2.194 23 D HA 0.020 4.658 4.640 -0.004 0.000 0.204 23 D C 2.109 178.119 176.300 -0.483 0.000 0.964 23 D CA 0.603 54.312 54.000 -0.484 0.000 0.846 23 D CB -0.512 40.079 40.800 -0.348 0.000 0.962 23 D HN 0.279 nan 8.370 nan 0.000 0.490 24 G N 0.833 109.546 108.800 -0.145 0.000 2.440 24 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.218 24 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.218 24 G C 1.633 176.514 174.900 -0.033 0.000 1.154 24 G CA 0.688 45.804 45.100 0.027 0.000 0.767 24 G HN 0.254 nan 8.290 nan 0.000 0.552 25 K N -0.412 119.932 120.400 -0.094 0.000 2.097 25 K HA 0.031 4.348 4.320 -0.004 0.000 0.205 25 K C 2.407 178.934 176.600 -0.121 0.000 1.050 25 K CA 0.945 57.181 56.287 -0.085 0.000 0.938 25 K CB -0.257 32.201 32.500 -0.070 0.000 0.718 25 K HN 0.309 nan 8.250 nan 0.000 0.442 26 L N 0.320 121.410 121.223 -0.222 0.000 2.017 26 L HA -0.209 4.129 4.340 -0.004 0.000 0.208 26 L C 1.978 178.744 176.870 -0.174 0.000 1.073 26 L CA 1.779 56.466 54.840 -0.254 0.000 0.745 26 L CB -0.602 41.211 42.059 -0.409 0.000 0.894 26 L HN 0.089 nan 8.230 nan 0.000 0.432 27 Y N -0.544 119.715 120.300 -0.069 0.000 2.224 27 Y HA -0.186 4.361 4.550 -0.004 0.000 0.289 27 Y C 2.571 178.429 175.900 -0.070 0.000 1.146 27 Y CA 1.585 59.647 58.100 -0.064 0.000 1.182 27 Y CB -0.862 37.566 38.460 -0.053 0.000 0.983 27 Y HN 0.207 nan 8.280 nan 0.000 0.524 28 M N -1.175 118.455 119.600 0.049 0.000 2.159 28 M HA -0.261 4.216 4.480 -0.004 0.000 0.263 28 M C 2.056 178.334 176.300 -0.036 0.000 1.063 28 M CA 1.784 57.061 55.300 -0.037 0.000 1.110 28 M CB -0.362 32.160 32.600 -0.130 0.000 1.374 28 M HN 0.285 nan 8.290 nan 0.000 0.411 29 M N -0.418 119.163 119.600 -0.032 0.000 2.254 29 M HA -0.127 4.351 4.480 -0.004 0.000 0.265 29 M C 1.952 178.244 176.300 -0.014 0.000 1.066 29 M CA 1.252 56.536 55.300 -0.027 0.000 1.123 29 M CB -0.245 32.335 32.600 -0.033 0.000 1.388 29 M HN 0.233 nan 8.290 nan 0.000 0.425 30 L N -1.075 120.149 121.223 0.002 0.000 2.027 30 L HA -0.173 4.164 4.340 -0.004 0.000 0.206 30 L C 2.612 179.486 176.870 0.006 0.000 1.074 30 L CA 1.429 56.276 54.840 0.012 0.000 0.745 30 L CB -0.805 41.281 42.059 0.046 0.000 0.898 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 T N -1.196 113.362 114.554 0.006 0.000 3.054 31 T HA 0.130 4.477 4.350 -0.004 0.000 0.259 31 T C 1.060 175.751 174.700 -0.016 0.000 1.092 31 T CA 0.751 62.846 62.100 -0.008 0.000 1.121 31 T CB -0.144 68.716 68.868 -0.013 0.000 0.912 31 T HN 0.589 nan 8.240 nan 0.000 0.489 32 G N 2.504 111.293 108.800 -0.019 0.000 2.341 32 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.278 32 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.278 32 G C -0.159 174.723 174.900 -0.030 0.000 1.111 32 G CA 0.363 45.450 45.100 -0.023 0.000 0.982 32 G HN 0.795 nan 8.290 nan 0.000 0.502 33 M N -1.031 118.541 119.600 -0.047 0.000 2.662 33 M HA 0.877 5.355 4.480 -0.004 0.000 0.310 33 M C -0.185 176.054 176.300 -0.103 0.000 1.204 33 M CA -0.914 54.349 55.300 -0.061 0.000 0.891 33 M CB 1.852 34.414 32.600 -0.063 0.000 1.732 33 M HN 0.132 nan 8.290 nan 0.000 0.467 34 D N 0.220 120.566 120.400 -0.089 0.000 2.627 34 D HA 0.264 4.901 4.640 -0.004 0.000 0.259 34 D C -0.102 176.104 176.300 -0.157 0.000 1.164 34 D CA -0.378 53.554 54.000 -0.112 0.000 1.087 34 D CB 0.155 40.962 40.800 0.012 0.000 1.217 34 D HN 0.693 nan 8.370 nan 0.000 0.630 35 Y N -1.048 119.274 120.300 0.037 0.000 2.529 35 Y HA 0.217 4.765 4.550 -0.004 0.000 0.290 35 Y C 1.955 177.887 175.900 0.053 0.000 1.177 35 Y CA 0.155 58.282 58.100 0.045 0.000 1.305 35 Y CB 0.123 38.607 38.460 0.040 0.000 1.047 35 Y HN 0.083 nan 8.280 nan 0.000 0.522 36 R N -1.358 119.234 120.500 0.154 0.000 2.265 36 R HA 0.114 4.451 4.340 -0.004 0.000 0.194 36 R C 0.758 177.111 176.300 0.089 0.000 0.931 36 R CA 0.456 56.627 56.100 0.117 0.000 1.032 36 R CB 0.382 30.738 30.300 0.094 0.000 0.980 36 R HN 0.012 nan 8.270 nan 0.000 0.497 37 T N 0.725 115.315 114.554 0.060 0.000 2.940 37 T HA 0.568 4.916 4.350 -0.004 0.000 0.288 37 T C -0.811 173.905 174.700 0.027 0.000 1.045 37 T CA -0.798 61.326 62.100 0.040 0.000 1.018 37 T CB 1.159 70.038 68.868 0.019 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.149 120.430 120.570 0.014 0.000 3.264 38 I HA 0.721 4.888 4.170 -0.004 0.000 0.315 38 I C -1.355 174.731 176.117 -0.053 0.000 1.154 38 I CA -1.403 59.884 61.300 -0.021 0.000 0.962 38 I CB 1.935 39.922 38.000 -0.021 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.745 123.187 120.500 -0.097 0.000 2.388 39 R HA 0.514 4.851 4.340 -0.004 0.000 0.314 39 R C -0.745 175.453 176.300 -0.170 0.000 0.959 39 R CA -0.543 55.492 56.100 -0.107 0.000 0.851 39 R CB 1.560 31.808 30.300 -0.086 0.000 1.168 39 R HN 0.672 nan 8.270 nan 0.000 0.472 40 R N 2.459 122.859 120.500 -0.166 0.000 2.628 40 R HA 0.441 4.779 4.340 -0.004 0.000 0.288 40 R C -1.290 174.864 176.300 -0.244 0.000 0.980 40 R CA -0.735 55.231 56.100 -0.224 0.000 0.891 40 R CB 1.831 32.027 30.300 -0.173 0.000 1.188 40 R HN 0.378 nan 8.270 nan 0.000 0.450 41 K N 2.387 122.573 120.400 -0.358 0.000 2.535 41 K HA 0.281 4.599 4.320 -0.004 0.000 0.250 41 K C -1.648 174.530 176.600 -0.704 0.000 0.948 41 K CA -0.427 55.518 56.287 -0.569 0.000 0.796 41 K CB 1.467 33.470 32.500 -0.829 0.000 1.216 41 K HN 0.476 nan 8.250 nan 0.000 0.432 42 D N 4.783 124.886 120.400 -0.495 0.000 2.396 42 D HA 0.084 4.722 4.640 -0.004 0.000 0.225 42 D C 0.168 176.274 176.300 -0.323 0.000 1.121 42 D CA -0.103 53.712 54.000 -0.307 0.000 0.853 42 D CB 0.499 41.244 40.800 -0.092 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.841 123.153 121.300 0.019 0.000 2.518 43 W HA -0.091 4.566 4.660 -0.004 0.000 0.273 43 W C 1.098 177.628 176.519 0.018 0.000 1.247 43 W CA -0.052 57.302 57.345 0.014 0.000 1.288 43 W CB 0.224 29.692 29.460 0.012 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.046 114.774 115.700 0.199 0.000 2.619 44 S HA 0.490 4.957 4.470 -0.004 0.000 0.280 44 S C -0.448 174.200 174.600 0.080 0.000 1.150 44 S CA -0.974 57.300 58.200 0.123 0.000 0.978 44 S CB 1.516 64.791 63.200 0.125 0.000 1.041 44 S HN -0.097 nan 8.310 nan 0.000 0.485 45 S N 4.111 119.838 115.700 0.044 0.000 2.563 45 S HA 0.229 4.696 4.470 -0.004 0.000 0.294 45 S C -2.250 172.354 174.600 0.007 0.000 1.279 45 S CA -0.186 58.026 58.200 0.020 0.000 1.069 45 S CB -0.413 62.789 63.200 0.003 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.244 nan 4.420 nan 0.000 0.276 46 P C -0.646 176.581 177.300 -0.122 0.000 1.230 46 P CA -0.354 62.681 63.100 -0.108 0.000 0.776 46 P CB 0.350 31.867 31.700 -0.305 0.000 0.888 47 L N 3.621 124.782 121.223 -0.103 0.000 2.397 47 L HA 0.277 4.614 4.340 -0.004 0.000 0.271 47 L C 0.755 177.561 176.870 -0.107 0.000 1.148 47 L CA -0.081 54.711 54.840 -0.080 0.000 0.825 47 L CB 0.246 42.278 42.059 -0.045 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.375 120.026 118.700 -0.082 0.000 2.479 48 N HA 0.291 5.028 4.740 -0.004 0.000 0.261 48 N C -1.046 174.432 175.510 -0.052 0.000 0.979 48 N CA -0.363 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.941 40.381 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.236 115.763 114.554 -0.046 0.000 2.963 49 T HA 0.567 4.914 4.350 -0.004 0.000 0.343 49 T C 0.854 175.539 174.700 -0.026 0.000 1.146 49 T CA -0.130 61.952 62.100 -0.030 0.000 1.016 49 T CB 1.010 69.865 68.868 -0.022 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.448 126.253 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.105 4.320 -0.004 0.000 0.321 50 A C 0.686 178.256 177.584 -0.024 0.000 1.849 50 A CA 0.931 52.956 52.037 -0.021 0.000 0.713 50 A CB -1.486 17.505 19.000 -0.014 0.000 1.360 50 A HN 0.721 nan 8.150 nan 0.000 0.384 51 L N 1.446 122.658 121.223 -0.018 0.000 2.998 51 L HA 0.305 4.643 4.340 -0.004 0.000 0.234 51 L C -0.034 176.827 176.870 -0.015 0.000 1.350 51 L CA -0.091 54.738 54.840 -0.017 0.000 1.202 51 L CB -0.737 41.316 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.146 118.540 118.700 -0.024 0.000 2.331 52 N HA 0.352 5.090 4.740 -0.004 0.000 0.280 52 N C -1.548 173.930 175.510 -0.053 0.000 1.155 52 N CA -0.330 52.706 53.050 -0.023 0.000 0.822 52 N CB 3.526 42.006 38.487 -0.012 0.000 1.619 52 N HN -0.204 nan 8.380 nan 0.000 0.476 53 V N 1.833 121.707 119.914 -0.067 0.000 2.409 53 V HA 0.284 4.402 4.120 -0.004 0.000 0.290 53 V C -0.716 175.264 176.094 -0.189 0.000 1.017 53 V CA -0.433 61.766 62.300 -0.169 0.000 0.841 53 V CB 1.389 33.067 31.823 -0.242 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.555 125.250 119.800 -0.174 0.000 2.331 54 Q HA 0.361 4.699 4.340 -0.004 0.000 0.257 54 Q C -1.599 174.320 176.000 -0.134 0.000 0.957 54 Q CA -0.634 55.121 55.803 -0.080 0.000 0.923 54 Q CB 1.015 29.741 28.738 -0.020 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.235 123.573 120.300 0.064 0.000 2.613 55 Y HA 0.002 4.549 4.550 -0.004 0.000 0.354 55 Y C 1.824 177.761 175.900 0.063 0.000 1.063 55 Y CA 0.066 58.208 58.100 0.071 0.000 1.384 55 Y CB 0.663 39.182 38.460 0.099 0.000 1.199 55 Y HN 0.744 nan 8.280 nan 0.000 0.517 56 T N -1.056 113.586 114.554 0.147 0.000 2.607 56 T HA -0.231 4.117 4.350 -0.004 0.000 0.267 56 T C 0.659 175.446 174.700 0.144 0.000 1.049 56 T CA 1.686 63.855 62.100 0.116 0.000 1.162 56 T CB -0.135 68.780 68.868 0.080 0.000 0.863 56 T HN 0.432 nan 8.240 nan 0.000 0.424 57 N N 0.854 119.664 118.700 0.184 0.000 2.793 57 N HA 0.278 5.015 4.740 -0.004 0.000 0.251 57 N C -2.107 173.572 175.510 0.281 0.000 1.308 57 N CA -0.318 52.871 53.050 0.233 0.000 0.781 57 N CB 1.405 40.038 38.487 0.243 0.000 1.439 57 N HN 0.278 nan 8.380 nan 0.000 0.562 58 T N 1.132 115.799 114.554 0.188 0.000 2.881 58 T HA 0.442 4.789 4.350 -0.004 0.000 0.291 58 T C -0.591 174.072 174.700 -0.060 0.000 0.990 58 T CA -0.440 61.680 62.100 0.034 0.000 0.976 58 T CB 1.035 69.916 68.868 0.022 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.210 118.873 115.700 -0.060 0.000 2.480 59 S HA 0.661 5.128 4.470 -0.004 0.000 0.286 59 S C -0.174 174.163 174.600 -0.439 0.000 1.180 59 S CA -0.671 57.420 58.200 -0.181 0.000 1.075 59 S CB 0.338 63.708 63.200 0.283 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.986 123.049 120.570 -0.846 0.000 2.582 60 I HA 0.454 4.621 4.170 -0.004 0.000 0.292 60 I C -0.987 174.537 176.117 -0.989 0.000 1.066 60 I CA -0.602 60.127 61.300 -0.952 0.000 1.053 60 I CB 1.874 39.169 38.000 -1.175 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.496 125.782 120.570 -0.474 0.000 2.388 61 I HA 0.517 4.684 4.170 -0.004 0.000 0.281 61 I C 0.041 176.078 176.117 -0.133 0.000 1.046 61 I CA -0.303 60.861 61.300 -0.227 0.000 1.187 61 I CB 1.244 39.201 38.000 -0.072 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.293 127.101 122.820 -0.019 0.000 2.273 62 A HA 0.673 4.990 4.320 -0.004 0.000 0.315 62 A C 0.956 178.626 177.584 0.143 0.000 1.256 62 A CA -0.066 52.035 52.037 0.107 0.000 0.851 62 A CB 0.744 19.895 19.000 0.251 0.000 1.172 62 A HN 1.064 nan 8.150 nan 0.000 0.508 63 G N 1.418 110.258 108.800 0.068 0.000 2.249 63 G HA2 0.140 4.097 3.960 -0.004 0.000 0.273 63 G HA3 0.140 4.097 3.960 -0.004 0.000 0.273 63 G C 1.529 176.432 174.900 0.006 0.000 1.036 63 G CA 1.126 46.234 45.100 0.013 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.766 107.041 108.800 0.012 0.000 2.162 64 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.260 64 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.260 64 G C 0.423 175.434 174.900 0.184 0.000 0.976 64 G CA 0.807 45.964 45.100 0.095 0.000 0.655 64 G HN 1.075 nan 8.290 nan 0.000 0.533 65 R N -0.258 120.344 120.500 0.171 0.000 2.229 65 R HA 0.461 4.799 4.340 -0.004 0.000 0.332 65 R C -0.536 175.898 176.300 0.224 0.000 0.989 65 R CA -0.970 55.263 56.100 0.220 0.000 0.842 65 R CB 0.871 31.305 30.300 0.224 0.000 1.119 65 R HN 0.305 nan 8.270 nan 0.000 0.456 66 Y N 4.597 124.925 120.300 0.046 0.000 2.304 66 Y HA 0.414 4.962 4.550 -0.004 0.000 0.328 66 Y C -0.683 175.267 175.900 0.084 0.000 1.123 66 Y CA -0.571 57.484 58.100 -0.075 0.000 1.218 66 Y CB 0.589 38.962 38.460 -0.144 0.000 1.207 66 Y HN 0.544 nan 8.280 nan 0.000 0.495 67 F N 1.871 121.388 119.950 -0.722 0.000 2.665 67 F HA 0.563 5.088 4.527 -0.004 0.000 0.308 67 F C -1.663 173.756 175.800 -0.636 0.000 1.112 67 F CA -1.256 56.423 58.000 -0.535 0.000 0.972 67 F CB 1.163 40.008 39.000 -0.259 0.000 1.295 67 F HN 0.385 nan 8.300 nan 0.000 0.440 68 E N 3.033 123.105 120.200 -0.214 0.000 2.179 68 E HA 0.570 4.918 4.350 -0.004 0.000 0.275 68 E C -1.293 175.317 176.600 0.017 0.000 0.945 68 E CA -0.975 55.344 56.400 -0.135 0.000 0.792 68 E CB 2.595 32.267 29.700 -0.047 0.000 1.125 68 E HN 0.632 nan 8.360 nan 0.000 0.397 69 L N 4.521 125.756 121.223 0.021 0.000 2.264 69 L HA 0.359 4.696 4.340 -0.004 0.000 0.287 69 L C -0.710 176.222 176.870 0.103 0.000 1.039 69 L CA -0.412 54.469 54.840 0.068 0.000 0.829 69 L CB 0.268 42.348 42.059 0.035 0.000 1.211 69 L HN 0.364 nan 8.230 nan 0.000 0.427 70 L N 4.524 125.801 121.223 0.091 0.000 2.313 70 L HA 0.354 4.692 4.340 -0.004 0.000 0.273 70 L C -0.007 176.915 176.870 0.087 0.000 1.028 70 L CA -0.467 54.426 54.840 0.088 0.000 0.871 70 L CB 0.587 42.683 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.064 119.827 118.700 0.104 0.000 2.740 71 N HA -0.224 4.513 4.740 -0.004 0.000 0.248 71 N C -0.308 175.261 175.510 0.097 0.000 1.062 71 N CA 0.558 53.662 53.050 0.090 0.000 0.704 71 N CB -0.807 37.716 38.487 0.061 0.000 0.968 71 N HN 0.571 nan 8.380 nan 0.000 0.547 72 E N 0.562 120.848 120.200 0.143 0.000 2.089 72 E HA 0.288 4.636 4.350 -0.004 0.000 0.284 72 E C -0.680 176.034 176.600 0.190 0.000 1.023 72 E CA -0.343 56.148 56.400 0.152 0.000 0.819 72 E CB 0.611 30.404 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.406 118.034 114.554 0.122 0.000 2.817 73 T HA 0.410 4.757 4.350 -0.004 0.000 0.293 73 T C -0.373 174.396 174.700 0.115 0.000 0.964 73 T CA -0.665 61.492 62.100 0.095 0.000 1.085 73 T CB 1.042 69.940 68.868 0.049 0.000 0.921 73 T HN 0.220 nan 8.240 nan 0.000 0.502 74 V N 2.580 122.566 119.914 0.120 0.000 2.384 74 V HA 0.618 4.735 4.120 -0.004 0.000 0.287 74 V C 0.493 176.625 176.094 0.065 0.000 1.020 74 V CA -1.235 61.139 62.300 0.124 0.000 0.850 74 V CB 1.234 33.184 31.823 0.212 0.000 0.987 74 V HN 1.132 nan 8.190 nan 0.000 0.436 75 A N 6.368 129.221 122.820 0.054 0.000 2.440 75 A HA 0.682 4.999 4.320 -0.004 0.000 0.251 75 A C -0.433 177.168 177.584 0.030 0.000 1.089 75 A CA 0.036 52.093 52.037 0.033 0.000 0.779 75 A CB 0.051 19.070 19.000 0.031 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.686 122.918 121.223 0.014 0.000 2.333 76 L HA 0.495 4.833 4.340 -0.004 0.000 0.269 76 L C 0.457 177.331 176.870 0.008 0.000 1.010 76 L CA -0.728 54.117 54.840 0.007 0.000 0.818 76 L CB 1.790 43.843 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.636 121.042 120.400 0.009 0.000 2.205 77 K HA 0.387 4.704 4.320 -0.004 0.000 0.279 77 K C 0.054 176.655 176.600 0.002 0.000 1.027 77 K CA -0.446 55.847 56.287 0.011 0.000 0.932 77 K CB 1.249 33.761 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.899 111.700 108.800 0.002 0.000 2.343 78 G HA2 0.036 3.993 3.960 -0.004 0.000 0.254 78 G HA3 0.036 3.993 3.960 -0.004 0.000 0.254 78 G C -0.261 174.637 174.900 -0.002 0.000 1.277 78 G CA 0.078 45.176 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.591 119.805 120.400 -0.007 0.000 2.697 79 D HA -0.173 4.465 4.640 -0.004 0.000 0.238 79 D C 0.160 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.550 55.546 54.000 -0.007 0.000 0.666 79 D CB -0.917 39.881 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.817 114.879 115.700 -0.007 0.000 2.596 80 S HA 0.610 5.078 4.470 -0.004 0.000 0.270 80 S C -0.987 173.600 174.600 -0.020 0.000 1.155 80 S CA -0.693 57.507 58.200 0.000 0.000 0.827 80 S CB 1.779 64.988 63.200 0.016 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.789 124.692 119.914 -0.018 0.000 2.284 81 V HA 0.362 4.479 4.120 -0.004 0.000 0.260 81 V C 0.227 176.253 176.094 -0.114 0.000 1.084 81 V CA -0.768 61.476 62.300 -0.093 0.000 0.894 81 V CB -0.093 31.674 31.823 -0.093 0.000 1.119 81 V HN 0.700 nan 8.190 nan 0.000 0.484 82 N N 3.286 121.906 118.700 -0.133 0.000 2.525 82 N HA 0.304 5.041 4.740 -0.004 0.000 0.271 82 N C -1.028 174.342 175.510 -0.234 0.000 1.194 82 N CA -0.021 52.987 53.050 -0.070 0.000 0.964 82 N CB 1.321 39.785 38.487 -0.040 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.559 121.842 120.300 -0.029 0.000 2.338 83 Y HA 0.328 4.875 4.550 -0.004 0.000 0.328 83 Y C 0.172 175.957 175.900 -0.191 0.000 0.965 83 Y CA -0.913 57.115 58.100 -0.121 0.000 1.208 83 Y CB 0.969 39.417 38.460 -0.021 0.000 1.132 83 Y HN 0.239 nan 8.280 nan 0.000 0.469 84 I N 4.356 124.763 120.570 -0.272 0.000 2.379 84 I HA 0.144 4.311 4.170 -0.004 0.000 0.290 84 I C -0.098 175.692 176.117 -0.546 0.000 1.063 84 I CA -0.350 60.733 61.300 -0.361 0.000 1.351 84 I CB -0.437 37.273 38.000 -0.482 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.660 122.715 119.070 -0.025 0.000 2.529 85 H HA 0.678 5.231 4.556 -0.004 0.000 0.348 85 H C -0.020 175.487 175.328 0.298 0.000 1.152 85 H CA -0.607 55.525 56.048 0.139 0.000 1.202 85 H CB 1.812 31.631 29.762 0.095 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.951 126.059 122.820 0.480 0.000 2.249 86 A HA 0.322 4.640 4.320 -0.004 0.000 0.314 86 A C -0.600 177.081 177.584 0.163 0.000 1.290 86 A CA -0.895 51.321 52.037 0.298 0.000 0.893 86 A CB -0.045 19.138 19.000 0.305 0.000 1.165 86 A HN 0.728 nan 8.150 nan 0.000 0.530 87 N N 2.823 121.557 118.700 0.056 0.000 2.469 87 N HA 0.394 5.131 4.740 -0.004 0.000 0.253 87 N C -1.069 174.410 175.510 -0.052 0.000 0.970 87 N CA -0.023 53.038 53.050 0.018 0.000 0.940 87 N CB 1.552 40.048 38.487 0.015 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.163 121.717 120.570 -0.026 0.000 2.330 88 I HA 0.148 4.316 4.170 -0.004 0.000 0.286 88 I C -0.222 175.882 176.117 -0.021 0.000 1.025 88 I CA -0.561 60.713 61.300 -0.044 0.000 1.197 88 I CB 0.963 38.959 38.000 -0.008 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.482 126.862 120.400 -0.033 0.000 2.461 89 D HA 0.323 4.960 4.640 -0.004 0.000 0.240 89 D C 0.771 177.060 176.300 -0.019 0.000 1.094 89 D CA -0.394 53.593 54.000 -0.022 0.000 0.868 89 D CB 1.282 42.068 40.800 -0.023 0.000 1.062 89 D HN 0.398 nan 8.370 nan 0.000 0.530 90 L N 2.203 123.421 121.223 -0.008 0.000 2.265 90 L HA -0.103 4.235 4.340 -0.004 0.000 0.215 90 L C 2.427 179.296 176.870 -0.002 0.000 1.117 90 L CA 1.453 56.293 54.840 -0.001 0.000 0.782 90 L CB -0.649 41.416 42.059 0.009 0.000 0.914 90 L HN 0.512 nan 8.230 nan 0.000 0.441 91 T N -3.372 111.179 114.554 -0.005 0.000 2.867 91 T HA -0.155 4.192 4.350 -0.004 0.000 0.268 91 T C 1.146 175.842 174.700 -0.005 0.000 1.057 91 T CA 0.514 62.611 62.100 -0.004 0.000 1.136 91 T CB -0.218 68.646 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.032 122.826 119.800 -0.010 0.000 2.664 92 Q HA 0.182 4.519 4.340 -0.004 0.000 0.223 92 Q C 1.475 177.469 176.000 -0.010 0.000 1.298 92 Q CA 0.377 56.173 55.803 -0.012 0.000 0.965 92 Q CB 0.229 28.955 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -1.998 112.554 114.554 -0.004 0.000 2.833 93 T HA -0.162 4.185 4.350 -0.004 0.000 0.269 93 T C 1.663 176.363 174.700 -0.000 0.000 1.054 93 T CA 1.186 63.287 62.100 0.001 0.000 1.135 93 T CB 0.134 69.006 68.868 0.006 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.255 125.074 122.820 -0.003 0.000 1.874 94 A HA 0.166 4.484 4.320 -0.004 0.000 0.214 94 A C 1.408 178.986 177.584 -0.011 0.000 1.189 94 A CA 0.512 52.547 52.037 -0.004 0.000 0.615 94 A CB -0.030 18.969 19.000 -0.002 0.000 0.830 94 A HN 0.564 nan 8.150 nan 0.000 0.443 95 N N -0.111 118.577 118.700 -0.020 0.000 2.762 95 N HA 0.197 4.934 4.740 -0.004 0.000 0.252 95 N C -2.442 173.036 175.510 -0.053 0.000 1.269 95 N CA -0.964 52.064 53.050 -0.037 0.000 0.799 95 N CB 1.682 40.150 38.487 -0.032 0.000 1.173 95 N HN 0.226 nan 8.380 nan 0.000 0.516 96 P HA -0.034 nan 4.420 nan 0.000 0.217 96 P C 0.559 177.782 177.300 -0.128 0.000 1.151 96 P CA 0.716 63.773 63.100 -0.073 0.000 0.828 96 P CB 0.624 32.293 31.700 -0.052 0.000 0.788 97 V N 1.606 121.392 119.914 -0.213 0.000 2.432 97 V HA 0.346 4.464 4.120 -0.004 0.000 0.275 97 V C 0.529 176.479 176.094 -0.240 0.000 1.043 97 V CA -0.216 61.869 62.300 -0.357 0.000 0.925 97 V CB 0.946 32.283 31.823 -0.810 0.000 0.985 97 V HN 0.245 nan 8.190 nan 0.000 0.466 98 S N 5.356 120.952 115.700 -0.174 0.000 2.549 98 S HA 0.834 5.301 4.470 -0.004 0.000 0.280 98 S C -1.097 173.488 174.600 -0.026 0.000 1.109 98 S CA -0.899 57.254 58.200 -0.079 0.000 0.905 98 S CB 1.725 64.900 63.200 -0.041 0.000 1.081 98 S HN 0.425 nan 8.310 nan 0.000 0.477 99 L N 2.173 123.414 121.223 0.031 0.000 2.334 99 L HA 0.837 5.175 4.340 -0.004 0.000 0.272 99 L C -0.174 176.763 176.870 0.110 0.000 1.020 99 L CA -0.575 54.332 54.840 0.111 0.000 0.812 99 L CB 2.138 44.291 42.059 0.157 0.000 1.264 99 L HN 1.029 nan 8.230 nan 0.000 0.439 100 S N 0.695 116.482 115.700 0.146 0.000 2.543 100 S HA 0.764 5.231 4.470 -0.004 0.000 0.271 100 S C -0.911 173.784 174.600 0.158 0.000 1.148 100 S CA -0.818 57.458 58.200 0.125 0.000 0.914 100 S CB 1.861 65.117 63.200 0.093 0.000 1.096 100 S HN 0.720 nan 8.310 nan 0.000 0.471 101 A N 2.441 125.334 122.820 0.122 0.000 2.260 101 A HA 0.688 5.006 4.320 -0.004 0.000 0.312 101 A C -0.012 177.656 177.584 0.140 0.000 1.321 101 A CA -0.525 51.584 52.037 0.120 0.000 0.928 101 A CB 0.053 19.096 19.000 0.071 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.888 121.224 120.200 0.227 0.000 2.235 102 E HA 0.379 4.726 4.350 -0.004 0.000 0.265 102 E C 1.112 177.851 176.600 0.231 0.000 0.940 102 E CA -0.069 56.442 56.400 0.185 0.000 0.819 102 E CB 1.376 31.146 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.081 113.559 114.554 0.143 0.000 2.708 103 T HA -0.037 4.310 4.350 -0.004 0.000 0.266 103 T C 0.811 175.623 174.700 0.186 0.000 1.037 103 T CA 0.793 62.982 62.100 0.148 0.000 1.146 103 T CB 0.035 68.944 68.868 0.068 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.790 123.604 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.944 4.320 -0.004 0.000 0.296 104 A C -0.457 176.792 177.584 -0.558 0.000 1.147 104 A CA -0.893 50.929 52.037 -0.359 0.000 0.775 104 A CB 0.899 19.779 19.000 -0.201 0.000 1.340 104 A HN 0.233 nan 8.150 nan 0.000 0.427 105 N N 1.732 119.909 118.700 -0.872 0.000 2.400 105 N HA 0.018 4.755 4.740 -0.004 0.000 0.267 105 N C -0.838 174.627 175.510 -0.075 0.000 1.208 105 N CA 0.121 52.946 53.050 -0.375 0.000 0.951 105 N CB -0.058 38.223 38.487 -0.344 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.870 120.579 118.700 0.014 0.000 2.671 106 N HA 0.040 4.777 4.740 -0.004 0.000 0.303 106 N C -0.724 174.746 175.510 -0.067 0.000 1.351 106 N CA -0.108 52.854 53.050 -0.148 0.000 0.991 106 N CB 0.358 38.658 38.487 -0.311 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.573 117.331 115.700 0.096 0.000 2.430 107 S HA 0.021 4.488 4.470 -0.004 0.000 0.282 107 S C 1.469 176.103 174.600 0.057 0.000 1.186 107 S CA -0.595 57.679 58.200 0.124 0.000 1.060 107 S CB 0.391 63.677 63.200 0.142 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.995 121.721 118.700 0.043 0.000 2.336 108 N HA 0.085 4.822 4.740 -0.004 0.000 0.177 108 N C 1.122 176.650 175.510 0.029 0.000 1.018 108 N CA 0.741 53.802 53.050 0.017 0.000 0.878 108 N CB -0.647 37.835 38.487 -0.009 0.000 0.997 108 N HN 0.729 nan 8.380 nan 0.000 0.433 109 G N -0.256 108.584 108.800 0.066 0.000 2.246 109 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.273 109 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.273 109 G C -0.380 174.505 174.900 -0.024 0.000 1.055 109 G CA 0.282 45.441 45.100 0.098 0.000 0.851 109 G HN 0.358 nan 8.290 nan 0.000 0.500 110 V N 0.908 120.767 119.914 -0.092 0.000 2.521 110 V HA 0.158 4.276 4.120 -0.004 0.000 0.286 110 V C 0.878 176.647 176.094 -0.542 0.000 1.034 110 V CA -0.178 61.995 62.300 -0.211 0.000 1.045 110 V CB 1.481 33.233 31.823 -0.117 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.846 124.852 120.400 -0.656 0.000 2.367 111 D HA 0.092 4.729 4.640 -0.004 0.000 0.255 111 D C 1.052 177.080 176.300 -0.454 0.000 1.300 111 D CA -0.073 53.341 54.000 -0.977 0.000 0.959 111 D CB 0.710 41.217 40.800 -0.489 0.000 1.064 111 D HN 0.590 nan 8.370 nan 0.000 0.509 112 I N 0.972 121.338 120.570 -0.340 0.000 2.703 112 I HA -0.010 4.158 4.170 -0.004 0.000 0.259 112 I C 1.451 177.582 176.117 0.022 0.000 1.151 112 I CA 0.025 61.285 61.300 -0.066 0.000 1.470 112 I CB -0.087 37.923 38.000 0.018 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.878 120.645 118.700 0.111 0.000 2.331 113 N HA -0.080 4.658 4.740 -0.004 0.000 0.180 113 N C 1.201 176.747 175.510 0.059 0.000 1.019 113 N CA 1.122 54.239 53.050 0.112 0.000 0.881 113 N CB -0.250 38.342 38.487 0.174 0.000 0.972 113 N HN 0.595 nan 8.380 nan 0.000 0.435 114 N N -0.191 118.533 118.700 0.039 0.000 2.591 114 N HA 0.053 4.791 4.740 -0.004 0.000 0.200 114 N C 1.096 176.605 175.510 -0.001 0.000 1.040 114 N CA 0.429 53.492 53.050 0.022 0.000 0.911 114 N CB 0.440 38.945 38.487 0.029 0.000 1.259 114 N HN 0.059 nan 8.380 nan 0.000 0.438 115 G N 0.477 109.257 108.800 -0.033 0.000 2.820 115 G HA2 0.455 4.412 3.960 -0.004 0.000 0.291 115 G HA3 0.455 4.412 3.960 -0.004 0.000 0.291 115 G C -0.277 174.598 174.900 -0.042 0.000 1.323 115 G CA -0.261 44.816 45.100 -0.037 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.811 113.867 115.700 -0.036 0.000 2.669 116 S HA 0.844 5.311 4.470 -0.004 0.000 0.270 116 S C 0.438 175.011 174.600 -0.046 0.000 1.225 116 S CA 0.318 58.499 58.200 -0.032 0.000 0.991 116 S CB 1.232 64.420 63.200 -0.021 0.000 0.987 116 S HN 2.467 nan 8.310 nan 0.000 0.552 117 G N -1.063 107.715 108.800 -0.037 0.000 2.371 117 G HA2 0.225 4.182 3.960 -0.004 0.000 0.663 117 G HA3 0.225 4.182 3.960 -0.004 0.000 0.663 117 G C -1.460 173.420 174.900 -0.033 0.000 1.311 117 G CA -0.491 44.585 45.100 -0.040 0.000 0.985 117 G HN 1.419 nan 8.290 nan 0.000 0.566 118 V N 0.515 120.411 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.740 4.120 -0.004 0.000 0.283 118 V C 0.253 176.340 176.094 -0.012 0.000 1.023 118 V CA -0.695 61.594 62.300 -0.019 0.000 0.857 118 V CB 1.331 33.143 31.823 -0.019 0.000 0.985 118 V HN 0.980 nan 8.190 nan 0.000 0.443 119 L N 6.290 127.520 121.223 0.011 0.000 2.260 119 L HA 0.478 4.816 4.340 -0.004 0.000 0.289 119 L C -0.043 176.870 176.870 0.072 0.000 1.057 119 L CA 0.285 55.153 54.840 0.046 0.000 0.811 119 L CB 0.409 42.527 42.059 0.099 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.593 125.039 120.400 0.076 0.000 2.274 120 K HA 0.712 5.029 4.320 -0.004 0.000 0.262 120 K C -1.591 175.127 176.600 0.196 0.000 0.961 120 K CA -0.734 55.618 56.287 0.108 0.000 0.833 120 K CB 2.494 34.996 32.500 0.003 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.586 123.685 119.914 0.308 0.000 2.697 121 V HA 0.173 4.290 4.120 -0.004 0.000 0.300 121 V C -1.102 175.180 176.094 0.313 0.000 1.115 121 V CA -0.830 61.653 62.300 0.304 0.000 0.912 121 V CB 1.453 33.409 31.823 0.222 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.950 126.331 119.300 0.135 0.000 2.593 122 C HA 0.571 5.028 4.460 -0.004 0.000 0.409 122 C C 1.176 176.189 174.990 0.038 0.000 1.304 122 C CA 0.380 59.269 59.018 -0.215 0.000 2.007 122 C CB -0.374 27.161 27.740 -0.343 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.247 121.142 119.950 -0.092 0.000 2.784 123 F HA 0.499 5.023 4.527 -0.004 0.000 0.316 123 F C -0.039 175.736 175.800 -0.041 0.000 1.026 123 F CA -0.352 57.615 58.000 -0.056 0.000 1.188 123 F CB -0.019 38.941 39.000 -0.066 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.912 120.995 120.400 -0.528 0.000 2.964 124 D HA 0.516 5.153 4.640 -0.004 0.000 0.234 124 D C -1.224 174.886 176.300 -0.317 0.000 1.223 124 D CA -0.231 53.582 54.000 -0.312 0.000 0.889 124 D CB 2.454 43.121 40.800 -0.222 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.491 122.918 120.570 -0.239 0.000 2.330 125 I HA 0.401 4.569 4.170 -0.004 0.000 0.289 125 I C -0.492 175.466 176.117 -0.265 0.000 1.001 125 I CA -0.967 60.123 61.300 -0.350 0.000 1.193 125 I CB 1.712 39.475 38.000 -0.395 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.039 124.796 119.914 -0.263 0.000 2.334 126 V HA 0.302 4.419 4.120 -0.004 0.000 0.281 126 V C 0.186 176.180 176.094 -0.167 0.000 1.016 126 V CA -0.449 61.747 62.300 -0.173 0.000 0.832 126 V CB 1.395 33.143 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.218 118.691 114.554 -0.136 0.000 2.743 127 T HA 0.516 4.863 4.350 -0.004 0.000 0.293 127 T C 0.375 175.031 174.700 -0.074 0.000 0.945 127 T CA -0.306 61.731 62.100 -0.106 0.000 1.030 127 T CB 0.843 69.656 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.022 114.498 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.141 4.350 -0.004 0.000 0.290 128 T C 0.257 174.939 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.742 70.588 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.031 115.716 115.700 -0.025 0.000 2.753 129 S HA 0.689 5.156 4.470 -0.004 0.000 0.302 129 S C 1.644 176.236 174.600 -0.014 0.000 1.104 129 S CA -0.324 57.865 58.200 -0.018 0.000 0.968 129 S CB 0.564 63.753 63.200 -0.018 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.238 109.032 108.800 -0.011 0.000 2.422 130 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.218 130 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.218 130 G C 1.341 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.395 46.490 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.107 112.441 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.821 4.350 -0.004 0.000 0.246 131 T C 1.253 175.944 174.700 -0.015 0.000 1.036 131 T CA 1.063 63.156 62.100 -0.012 0.000 1.160 131 T CB 0.087 68.948 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.447 109.235 108.800 -0.019 0.000 2.911 132 G HA2 0.535 4.493 3.960 -0.004 0.000 0.299 132 G HA3 0.535 4.493 3.960 -0.004 0.000 0.299 132 G C -1.362 173.519 174.900 -0.031 0.000 1.283 132 G CA -0.583 44.502 45.100 -0.024 0.000 0.805 132 G HN 0.347 nan 8.290 nan 0.000 0.548 133 V N 1.366 121.257 119.914 -0.038 0.000 2.521 133 V HA 0.254 4.372 4.120 -0.004 0.000 0.286 133 V C 1.690 177.758 176.094 -0.043 0.000 1.034 133 V CA 0.912 63.184 62.300 -0.048 0.000 1.045 133 V CB 0.627 32.414 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.617 115.145 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.502 4.350 -0.004 0.000 0.243 134 T C 0.652 175.327 174.700 -0.043 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.250 69.097 68.868 -0.035 0.000 0.876 134 T HN 0.818 nan 8.240 nan 0.000 0.449 135 S N -0.424 115.244 115.700 -0.053 0.000 2.550 135 S HA 0.609 5.077 4.470 -0.004 0.000 0.270 135 S C -1.097 173.460 174.600 -0.071 0.000 1.145 135 S CA -0.750 57.417 58.200 -0.055 0.000 0.852 135 S CB 1.944 65.114 63.200 -0.049 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.915 115.429 114.554 -0.067 0.000 2.881 136 T HA 0.624 4.971 4.350 -0.004 0.000 0.290 136 T C -1.533 173.129 174.700 -0.064 0.000 1.000 136 T CA -0.539 61.515 62.100 -0.075 0.000 0.978 136 T CB 1.150 69.975 68.868 -0.072 0.000 0.997 136 T HN 0.796 nan 8.240 nan 0.000 0.443 137 K N 5.529 125.883 120.400 -0.077 0.000 2.507 137 K HA 0.583 4.900 4.320 -0.004 0.000 0.252 137 K C -2.823 173.745 176.600 -0.054 0.000 0.943 137 K CA -2.233 54.018 56.287 -0.060 0.000 0.808 137 K CB 1.828 34.289 32.500 -0.065 0.000 1.142 137 K HN 0.333 nan 8.250 nan 0.000 0.426 138 P HA 0.194 nan 4.420 nan 0.000 0.286 138 P C -0.197 177.105 177.300 0.003 0.000 1.261 138 P CA -0.625 62.475 63.100 -0.001 0.000 0.821 138 P CB 0.708 32.422 31.700 0.023 0.000 1.013 139 I N 2.640 123.220 120.570 0.018 0.000 2.618 139 I HA -0.014 4.153 4.170 -0.004 0.000 0.284 139 I C 1.001 177.136 176.117 0.030 0.000 1.146 139 I CA -0.184 61.134 61.300 0.031 0.000 1.425 139 I CB 0.612 38.640 38.000 0.047 0.000 1.383 139 I HN 0.197 nan 8.210 nan 0.000 0.562 140 V N 5.114 125.041 119.914 0.022 0.000 2.599 140 V HA 0.036 4.154 4.120 -0.004 0.000 0.300 140 V C 0.339 176.441 176.094 0.013 0.000 1.034 140 V CA -0.614 61.694 62.300 0.013 0.000 1.115 140 V CB -0.149 31.680 31.823 0.010 0.000 0.934 140 V HN 0.741 nan 8.190 nan 0.000 0.485 141 Q N 3.284 123.084 119.800 -0.000 0.000 2.423 141 Q HA 0.308 4.645 4.340 -0.004 0.000 0.235 141 Q C 0.063 176.058 176.000 -0.008 0.000 1.100 141 Q CA -0.158 55.641 55.803 -0.008 0.000 0.908 141 Q CB 0.675 29.398 28.738 -0.025 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.474 116.027 114.554 -0.002 0.000 2.814 142 T HA 0.164 4.511 4.350 -0.004 0.000 0.297 142 T C 0.248 174.943 174.700 -0.009 0.000 0.956 142 T CA -0.209 61.890 62.100 -0.002 0.000 1.123 142 T CB 0.610 69.482 68.868 0.006 0.000 0.902 142 T HN 0.292 nan 8.240 nan 0.000 0.528 143 S N 3.000 118.694 115.700 -0.010 0.000 2.406 143 S HA 0.250 4.718 4.470 -0.004 0.000 0.224 143 S C 0.290 174.884 174.600 -0.010 0.000 1.426 143 S CA -0.815 57.377 58.200 -0.013 0.000 1.179 143 S CB 0.426 63.617 63.200 -0.015 0.000 1.042 143 S HN 0.718 nan 8.310 nan 0.000 0.479 144 T N 4.286 118.835 114.554 -0.009 0.000 2.769 144 T HA 0.384 4.732 4.350 -0.004 0.000 0.293 144 T C -0.036 174.660 174.700 -0.008 0.000 0.931 144 T CA 0.117 62.214 62.100 -0.006 0.000 1.139 144 T CB -0.152 68.715 68.868 -0.003 0.000 0.881 144 T HN 0.349 nan 8.240 nan 0.000 0.532 145 L N 2.319 123.538 121.223 -0.006 0.000 2.350 145 L HA 0.465 4.802 4.340 -0.004 0.000 0.260 145 L C 1.105 177.972 176.870 -0.005 0.000 1.015 145 L CA -0.924 53.912 54.840 -0.007 0.000 0.821 145 L CB 2.022 44.076 42.059 -0.009 0.000 1.370 145 L HN 0.410 nan 8.230 nan 0.000 0.416 146 D N -0.296 120.101 120.400 -0.005 0.000 2.214 146 D HA 0.021 4.658 4.640 -0.004 0.000 0.217 146 D C 0.117 176.414 176.300 -0.006 0.000 0.973 146 D CA 0.956 54.954 54.000 -0.004 0.000 0.880 146 D CB 0.793 41.591 40.800 -0.003 0.000 1.031 146 D HN 0.315 nan 8.370 nan 0.000 0.468 147 S N -0.773 114.923 115.700 -0.007 0.000 2.546 147 S HA 0.572 5.039 4.470 -0.004 0.000 0.272 147 S C -1.249 173.345 174.600 -0.010 0.000 1.140 147 S CA -0.710 57.484 58.200 -0.009 0.000 0.920 147 S CB 0.735 63.929 63.200 -0.009 0.000 1.083 147 S HN 0.077 nan 8.310 nan 0.000 0.476 148 I N 3.060 123.623 120.570 -0.011 0.000 2.406 148 I HA 0.418 4.585 4.170 -0.004 0.000 0.290 148 I C -0.044 176.065 176.117 -0.013 0.000 0.999 148 I CA -0.541 60.752 61.300 -0.012 0.000 1.124 148 I CB 2.080 40.073 38.000 -0.012 0.000 1.289 148 I HN 0.539 nan 8.210 nan 0.000 0.441 149 S N 6.191 121.883 115.700 -0.013 0.000 2.474 149 S HA 0.552 5.019 4.470 -0.004 0.000 0.320 149 S C -0.845 173.747 174.600 -0.013 0.000 1.067 149 S CA -0.458 57.734 58.200 -0.013 0.000 1.127 149 S CB 0.678 63.870 63.200 -0.012 0.000 0.971 149 S HN 0.427 nan 8.310 nan 0.000 0.472 150 V N 5.531 125.436 119.914 -0.014 0.000 2.864 150 V HA 0.547 4.664 4.120 -0.004 0.000 0.314 150 V C 0.237 176.322 176.094 -0.014 0.000 1.073 150 V CA -0.685 61.607 62.300 -0.014 0.000 0.956 150 V CB 2.154 33.969 31.823 -0.014 0.000 1.023 150 V HN 0.934 nan 8.190 nan 0.000 0.435 151 N N 2.086 120.778 118.700 -0.013 0.000 2.240 151 N HA 0.124 4.861 4.740 -0.004 0.000 0.187 151 N C -0.263 175.239 175.510 -0.014 0.000 1.042 151 N CA 0.836 53.878 53.050 -0.013 0.000 0.861 151 N CB 0.273 38.753 38.487 -0.011 0.000 1.026 151 N HN 0.712 nan 8.380 nan 0.000 0.441 152 D N -0.025 120.368 120.400 -0.012 0.000 2.601 152 D HA 0.377 5.015 4.640 -0.004 0.000 0.230 152 D C -0.679 175.614 176.300 -0.012 0.000 1.106 152 D CA -0.255 53.738 54.000 -0.012 0.000 0.873 152 D CB 3.018 43.811 40.800 -0.010 0.000 1.515 152 D HN -0.057 nan 8.370 nan 0.000 0.468 153 M N 0.533 120.126 119.600 -0.012 0.000 2.484 153 M HA 0.309 4.787 4.480 -0.004 0.000 0.289 153 M C -1.645 174.649 176.300 -0.010 0.000 1.206 153 M CA -0.336 54.957 55.300 -0.011 0.000 0.892 153 M CB 2.625 35.218 32.600 -0.012 0.000 1.712 153 M HN 0.179 nan 8.290 nan 0.000 0.462 154 T N 2.666 117.215 114.554 -0.009 0.000 2.890 154 T HA 0.547 4.895 4.350 -0.004 0.000 0.295 154 T C -1.106 173.588 174.700 -0.009 0.000 0.993 154 T CA -0.526 61.569 62.100 -0.008 0.000 0.979 154 T CB 1.446 70.309 68.868 -0.008 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.421 123.331 119.914 -0.008 0.000 2.384 155 V HA 0.349 4.466 4.120 -0.004 0.000 0.287 155 V C 1.236 177.326 176.094 -0.006 0.000 1.020 155 V CA -0.473 61.823 62.300 -0.007 0.000 0.850 155 V CB 1.549 33.368 31.823 -0.007 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.891 118.587 115.700 -0.007 0.000 2.470 156 S HA 0.128 4.595 4.470 -0.004 0.000 0.222 156 S C 1.344 175.941 174.600 -0.005 0.000 1.024 156 S CA 0.512 58.709 58.200 -0.006 0.000 0.931 156 S CB 0.376 63.571 63.200 -0.008 0.000 0.791 156 S HN 0.804 nan 8.310 nan 0.000 0.513 157 G N 0.812 109.609 108.800 -0.005 0.000 2.543 157 G HA2 0.619 4.576 3.960 -0.004 0.000 0.221 157 G HA3 0.619 4.576 3.960 -0.004 0.000 0.221 157 G C -0.173 174.726 174.900 -0.002 0.000 1.902 157 G CA 0.111 45.209 45.100 -0.003 0.000 0.838 157 G HN 0.498 nan 8.290 nan 0.000 0.650 158 S N -1.518 114.181 115.700 -0.002 0.000 2.587 158 S HA 0.502 4.969 4.470 -0.004 0.000 0.269 158 S C -1.559 173.040 174.600 -0.001 0.000 1.154 158 S CA -0.514 57.685 58.200 -0.001 0.000 0.824 158 S CB 1.510 64.711 63.200 0.001 0.000 1.118 158 S HN 0.350 nan 8.310 nan 0.000 0.462 159 I N 1.679 122.248 120.570 -0.002 0.000 2.404 159 I HA 0.359 4.527 4.170 -0.004 0.000 0.293 159 I C -0.865 175.251 176.117 -0.002 0.000 0.992 159 I CA -0.430 60.869 61.300 -0.003 0.000 1.149 159 I CB 1.685 39.681 38.000 -0.005 0.000 1.315 159 I HN 0.564 nan 8.210 nan 0.000 0.446 160 D N 6.458 126.857 120.400 -0.001 0.000 2.467 160 D HA 0.362 5.000 4.640 -0.004 0.000 0.220 160 D C -0.523 175.775 176.300 -0.003 0.000 1.103 160 D CA -0.388 53.612 54.000 -0.000 0.000 0.886 160 D CB 0.847 41.649 40.800 0.002 0.000 1.025 160 D HN 0.297 nan 8.370 nan 0.000 0.514 161 V N 2.110 122.021 119.914 -0.005 0.000 2.617 161 V HA 0.692 4.809 4.120 -0.004 0.000 0.298 161 V C -2.269 173.820 176.094 -0.009 0.000 1.048 161 V CA -2.075 60.219 62.300 -0.010 0.000 0.964 161 V CB 0.996 32.810 31.823 -0.014 0.000 1.004 161 V HN 0.367 nan 8.190 nan 0.000 0.466 162 P HA 0.295 nan 4.420 nan 0.000 0.267 162 P C -0.615 176.677 177.300 -0.014 0.000 1.209 162 P CA 0.059 63.152 63.100 -0.010 0.000 0.763 162 P CB 0.718 32.409 31.700 -0.015 0.000 0.816 163 V N 4.476 124.391 119.914 0.003 0.000 2.483 163 V HA 0.362 4.480 4.120 -0.004 0.000 0.295 163 V C 0.171 176.288 176.094 0.038 0.000 1.035 163 V CA -0.415 61.893 62.300 0.015 0.000 0.896 163 V CB 1.404 33.242 31.823 0.026 0.000 0.986 163 V HN 0.472 nan 8.190 nan 0.000 0.447 164 Q N 2.134 121.973 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.850 4.340 -0.004 0.000 0.270 164 Q C -0.741 175.474 176.000 0.360 0.000 1.035 164 Q CA -0.515 55.393 55.803 0.174 0.000 0.781 164 Q CB 2.715 31.509 28.738 0.094 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.035 114.691 114.554 0.287 0.000 2.895 165 T HA 0.795 5.142 4.350 -0.004 0.000 0.283 165 T C -0.638 174.073 174.700 0.019 0.000 1.014 165 T CA -0.770 61.438 62.100 0.181 0.000 1.037 165 T CB 1.474 70.394 68.868 0.087 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.537 122.641 121.223 -0.199 0.000 2.482 166 L HA 0.632 4.969 4.340 -0.004 0.000 0.263 166 L C -0.899 175.834 176.870 -0.227 0.000 0.957 166 L CA -0.238 54.358 54.840 -0.407 0.000 0.836 166 L CB 2.731 44.091 42.059 -1.165 0.000 1.324 166 L HN 0.942 nan 8.230 nan 0.000 0.406 167 T N 3.531 117.998 114.554 -0.146 0.000 3.064 167 T HA 0.439 4.786 4.350 -0.004 0.000 0.367 167 T C -0.765 173.906 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.822 69.666 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.485 123.375 119.914 -0.040 0.000 2.406 168 V HA 0.252 4.370 4.120 -0.004 0.000 0.272 168 V C 0.420 176.540 176.094 0.042 0.000 1.043 168 V CA -0.723 61.577 62.300 0.001 0.000 0.915 168 V CB 1.174 32.999 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.093 124.324 120.200 0.052 0.000 1.893 169 E HA 0.241 4.589 4.350 -0.004 0.000 0.269 169 E C 1.140 177.792 176.600 0.086 0.000 1.129 169 E CA 0.005 56.445 56.400 0.065 0.000 0.904 169 E CB 1.237 30.966 29.700 0.049 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.013 125.892 122.820 0.098 0.000 2.032 170 A HA 0.034 4.351 4.320 -0.004 0.000 0.221 170 A C 1.189 178.836 177.584 0.104 0.000 1.165 170 A CA 1.400 53.504 52.037 0.112 0.000 0.645 170 A CB -0.340 18.737 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.541 106.303 108.800 0.074 0.000 2.541 171 G HA2 0.057 4.015 3.960 -0.004 0.000 0.686 171 G HA3 0.057 4.015 3.960 -0.004 0.000 0.686 171 G C 0.061 174.958 174.900 -0.005 0.000 1.286 171 G CA -0.042 45.084 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.912 117.765 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.483 4.740 -0.004 0.000 0.242 172 N C 1.550 176.999 175.510 -0.103 0.000 0.983 172 N CA 3.232 56.221 53.050 -0.103 0.000 0.934 172 N CB -1.026 37.349 38.487 -0.187 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.496 108.274 108.800 -0.050 0.000 2.183 173 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.168 173 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.168 173 G C -0.418 174.488 174.900 0.011 0.000 1.008 173 G CA 0.124 45.208 45.100 -0.026 0.000 0.677 173 G HN 0.345 nan 8.290 nan 0.000 0.498 174 L N 1.200 122.440 121.223 0.029 0.000 2.307 174 L HA 0.819 5.156 4.340 -0.004 0.000 0.282 174 L C 0.020 176.972 176.870 0.136 0.000 1.051 174 L CA -0.563 54.338 54.840 0.101 0.000 0.804 174 L CB 1.667 43.803 42.059 0.129 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.600 124.514 119.800 0.190 0.000 2.353 175 Q HA 0.612 4.950 4.340 -0.004 0.000 0.268 175 Q C -1.961 174.171 176.000 0.221 0.000 1.045 175 Q CA -0.721 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.700 30.553 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.660 123.965 121.223 0.137 0.000 2.362 176 L HA 0.455 4.792 4.340 -0.004 0.000 0.275 176 L C -0.493 176.417 176.870 0.068 0.000 0.998 176 L CA -0.777 54.099 54.840 0.059 0.000 0.820 176 L CB 2.044 44.094 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.076 123.936 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.801 4.340 -0.004 0.000 0.254 177 Q C -1.432 174.599 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.100 0.000 0.798 177 Q CB 1.485 30.360 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.275 123.506 121.223 0.014 0.000 2.325 178 L HA 0.537 4.874 4.340 -0.004 0.000 0.279 178 L C 0.173 177.150 176.870 0.178 0.000 1.054 178 L CA -0.067 54.827 54.840 0.089 0.000 0.804 178 L CB 1.848 43.952 42.059 0.074 0.000 1.200 178 L HN 0.377 nan 8.230 nan 0.000 0.436 179 T N 2.267 116.950 114.554 0.214 0.000 3.008 179 T HA 0.260 4.608 4.350 -0.004 0.000 0.328 179 T C -0.497 174.280 174.700 0.128 0.000 1.020 179 T CA -0.723 61.489 62.100 0.188 0.000 1.043 179 T CB 0.767 69.695 68.868 0.098 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.400 123.870 120.400 0.117 0.000 2.234 180 K HA 0.414 4.731 4.320 -0.004 0.000 0.277 180 K C -0.698 175.845 176.600 -0.095 0.000 1.038 180 K CA -0.619 55.592 56.287 -0.127 0.000 0.888 180 K CB 0.605 32.780 32.500 -0.542 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.191 123.542 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.463 4.320 -0.004 0.000 0.255 181 K C -0.383 176.182 176.600 -0.058 0.000 0.934 181 K CA -0.746 55.511 56.287 -0.051 0.000 0.801 181 K CB 1.313 33.800 32.500 -0.022 0.000 1.137 181 K HN 0.802 nan 8.250 nan 0.000 0.424 182 N N 2.512 121.180 118.700 -0.054 0.000 2.741 182 N HA -0.245 4.493 4.740 -0.004 0.000 0.250 182 N C -0.762 174.707 175.510 -0.070 0.000 1.115 182 N CA 0.938 53.957 53.050 -0.052 0.000 0.724 182 N CB -1.109 37.354 38.487 -0.039 0.000 1.090 182 N HN 0.946 nan 8.380 nan 0.000 0.558 183 N N -1.727 116.913 118.700 -0.101 0.000 2.693 183 N HA -0.277 4.461 4.740 -0.004 0.000 0.249 183 N C 0.037 175.483 175.510 -0.106 0.000 1.119 183 N CA 1.539 54.513 53.050 -0.126 0.000 0.717 183 N CB -0.628 37.801 38.487 -0.096 0.000 1.071 183 N HN 0.794 nan 8.380 nan 0.000 0.555 184 D N -0.692 119.653 120.400 -0.091 0.000 3.018 184 D HA 0.137 4.774 4.640 -0.004 0.000 0.198 184 D C -0.095 176.199 176.300 -0.009 0.000 1.474 184 D CA -0.217 53.759 54.000 -0.040 0.000 1.429 184 D CB 0.077 40.850 40.800 -0.044 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.516 123.753 121.223 0.024 0.000 2.319 185 L HA 0.510 4.847 4.340 -0.004 0.000 0.280 185 L C -1.162 175.598 176.870 -0.184 0.000 1.099 185 L CA -0.119 54.711 54.840 -0.016 0.000 0.828 185 L CB 1.159 43.263 42.059 0.075 0.000 1.150 185 L HN 0.007 nan 8.230 nan 0.000 0.442 186 V N 6.700 126.383 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.576 4.120 -0.004 0.000 0.304 186 V C -0.080 175.863 176.094 -0.252 0.000 1.042 186 V CA -0.569 61.516 62.300 -0.357 0.000 0.877 186 V CB 1.697 33.205 31.823 -0.525 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.536 125.062 120.570 -0.075 0.000 2.354 187 I HA 0.378 4.545 4.170 -0.004 0.000 0.286 187 I C -0.399 175.726 176.117 0.013 0.000 1.007 187 I CA -0.709 60.575 61.300 -0.027 0.000 1.167 187 I CB 1.814 39.800 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.325 127.239 119.914 0.001 0.000 2.461 188 V HA 0.336 4.454 4.120 -0.004 0.000 0.275 188 V C 0.355 176.312 176.094 -0.227 0.000 1.047 188 V CA -0.491 61.750 62.300 -0.099 0.000 0.955 188 V CB 0.963 32.693 31.823 -0.155 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.139 124.536 120.500 -0.173 0.000 2.265 189 R HA 0.486 4.824 4.340 -0.004 0.000 0.328 189 R C -1.149 174.985 176.300 -0.277 0.000 0.969 189 R CA -0.398 55.603 56.100 -0.166 0.000 0.832 189 R CB 1.217 31.570 30.300 0.089 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.499 123.301 119.950 -0.248 0.000 2.427 190 F HA 0.336 4.860 4.527 -0.005 0.000 0.352 190 F C 0.118 175.611 175.800 -0.512 0.000 1.100 190 F CA 0.326 58.223 58.000 -0.171 0.000 1.191 190 F CB 0.454 39.459 39.000 0.008 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.311 120.426 119.950 0.275 0.000 2.662 191 F HA 0.732 5.257 4.527 -0.004 0.000 0.312 191 F C 0.516 176.401 175.800 0.141 0.000 1.113 191 F CA -0.670 57.433 58.000 0.171 0.000 0.951 191 F CB 1.617 40.681 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.742 109.735 108.800 0.321 0.000 2.482 192 G HA2 0.171 4.128 3.960 -0.004 0.000 0.214 192 G HA3 0.171 4.128 3.960 -0.004 0.000 0.214 192 G C -1.203 173.772 174.900 0.124 0.000 1.271 192 G CA -0.499 44.709 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.969 114.771 115.700 0.066 0.000 2.680 193 S HA 0.505 4.972 4.470 -0.004 0.000 0.262 193 S C -0.322 174.260 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.374 58.200 0.030 0.000 1.072 193 S CB 1.607 64.824 63.200 0.028 0.000 1.097 193 S HN 1.616 nan 8.310 nan 0.000 0.468 194 V N 4.397 124.264 119.914 -0.079 0.000 2.614 194 V HA 0.737 4.854 4.120 -0.004 0.000 0.291 194 V C -0.097 175.865 176.094 -0.219 0.000 1.049 194 V CA 0.430 62.613 62.300 -0.196 0.000 1.038 194 V CB 1.144 32.746 31.823 -0.368 0.000 0.980 194 V HN 1.012 nan 8.190 nan 0.000 0.481 195 S N 3.490 119.046 115.700 -0.240 0.000 2.541 195 S HA 0.545 5.013 4.470 -0.004 0.000 0.271 195 S C -0.581 173.870 174.600 -0.250 0.000 1.133 195 S CA -0.653 57.413 58.200 -0.223 0.000 0.876 195 S CB 1.243 64.354 63.200 -0.148 0.000 1.105 195 S HN 1.014 nan 8.310 nan 0.000 0.470 196 N N -0.413 118.136 118.700 -0.252 0.000 2.648 196 N HA -0.146 4.591 4.740 -0.004 0.000 0.265 196 N C -1.269 174.043 175.510 -0.330 0.000 1.100 196 N CA 0.931 53.828 53.050 -0.256 0.000 0.715 196 N CB -1.258 37.111 38.487 -0.197 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.033 120.354 120.570 -0.414 0.000 2.752 197 I HA 0.346 4.513 4.170 -0.004 0.000 0.295 197 I C -0.972 174.884 176.117 -0.434 0.000 1.219 197 I CA -0.339 60.660 61.300 -0.503 0.000 1.030 197 I CB 1.940 39.493 38.000 -0.746 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.461 124.047 119.800 -0.357 0.000 2.297 198 Q HA 0.506 4.844 4.340 -0.004 0.000 0.269 198 Q C -1.029 175.078 176.000 0.177 0.000 1.051 198 Q CA -1.197 54.506 55.803 -0.167 0.000 0.869 198 Q CB 1.890 30.368 28.738 -0.433 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.352 120.181 120.400 0.222 0.000 2.412 199 K HA 0.337 4.655 4.320 -0.004 0.000 0.281 199 K C 0.555 177.081 176.600 -0.124 0.000 1.027 199 K CA 0.451 56.819 56.287 0.134 0.000 0.989 199 K CB 0.231 32.827 32.500 0.159 0.000 0.935 199 K HN 0.828 nan 8.250 nan 0.000 0.475 200 G N 2.354 110.656 108.800 -0.830 0.000 2.179 200 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.260 200 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.260 200 G C -0.762 173.813 174.900 -0.541 0.000 0.977 200 G CA -0.105 44.216 45.100 -1.297 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.001 122.086 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.286 4.660 -0.005 0.000 0.316 201 W C 0.603 177.047 176.519 -0.125 0.000 1.164 201 W CA -0.746 56.495 57.345 -0.174 0.000 1.204 201 W CB 0.567 29.960 29.460 -0.112 0.000 1.213 201 W HN 0.222 nan 8.180 nan 0.000 0.539 202 N N 2.663 121.412 118.700 0.081 0.000 2.492 202 N HA 0.148 4.886 4.740 -0.004 0.000 0.260 202 N C -0.269 175.328 175.510 0.146 0.000 1.215 202 N CA 0.040 53.132 53.050 0.070 0.000 0.923 202 N CB 0.441 38.963 38.487 0.058 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.472 122.137 119.600 0.108 0.000 2.146 203 M HA 0.055 4.532 4.480 -0.004 0.000 0.352 203 M C 1.628 178.020 176.300 0.153 0.000 1.343 203 M CA -0.347 55.019 55.300 0.110 0.000 1.115 203 M CB 1.064 33.724 32.600 0.099 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.655 118.429 115.700 0.123 0.000 2.381 204 S HA -0.144 4.323 4.470 -0.004 0.000 0.230 204 S C 1.153 175.838 174.600 0.142 0.000 1.052 204 S CA 1.186 59.459 58.200 0.123 0.000 1.068 204 S CB -1.040 62.197 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.296 110.174 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.367 3.960 -0.004 0.000 0.264 205 G HA3 0.409 4.367 3.960 -0.004 0.000 0.264 205 G C -0.169 174.859 174.900 0.214 0.000 1.460 205 G CA -0.060 45.119 45.100 0.131 0.000 1.060 205 G HN 0.435 nan 8.290 nan 0.000 0.543 206 T N 0.150 114.809 114.554 0.174 0.000 2.937 206 T HA 0.112 4.459 4.350 -0.004 0.000 0.316 206 T C -0.592 174.324 174.700 0.360 0.000 1.079 206 T CA 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.529 69.467 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.187 122.504 121.300 0.029 0.000 2.436 207 W HA 0.485 5.143 4.660 -0.003 0.000 0.347 207 W C -0.367 176.172 176.519 0.033 0.000 1.136 207 W CA -1.315 56.052 57.345 0.037 0.000 1.286 207 W CB 0.345 29.829 29.460 0.039 0.000 1.253 207 W HN 0.327 nan 8.180 nan 0.000 0.617 208 V N 3.199 123.239 119.914 0.210 0.000 2.585 208 V HA -0.075 4.043 4.120 -0.004 0.000 0.296 208 V C -0.039 176.166 176.094 0.186 0.000 1.035 208 V CA -0.331 62.053 62.300 0.141 0.000 1.084 208 V CB -0.308 31.574 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.144 123.635 120.400 0.152 0.000 2.423 209 D HA 0.099 4.737 4.640 -0.004 0.000 0.238 209 D C 1.181 177.623 176.300 0.236 0.000 1.142 209 D CA -0.074 54.032 54.000 0.177 0.000 0.884 209 D CB 0.472 41.360 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.933 122.549 120.500 0.193 0.000 2.119 210 R HA -0.142 4.195 4.340 -0.004 0.000 0.246 210 R C -0.858 175.546 176.300 0.173 0.000 1.146 210 R CA 1.386 57.586 56.100 0.167 0.000 0.962 210 R CB -0.717 29.657 30.300 0.124 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.066 nan 4.420 nan 0.000 0.230 211 P C 0.180 177.482 177.300 0.003 0.000 1.158 211 P CA 1.141 64.299 63.100 0.097 0.000 0.769 211 P CB 0.106 31.862 31.700 0.093 0.000 0.807 212 F N -1.250 118.759 119.950 0.098 0.000 2.704 212 F HA 0.213 4.737 4.527 -0.004 0.000 0.304 212 F C 1.235 177.149 175.800 0.190 0.000 1.094 212 F CA -0.416 57.665 58.000 0.136 0.000 1.275 212 F CB 0.185 39.262 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.435 123.103 120.500 0.280 0.000 2.442 213 R HA 0.152 4.490 4.340 -0.004 0.000 0.291 213 R C -2.355 174.060 176.300 0.191 0.000 1.069 213 R CA -1.418 54.802 56.100 0.200 0.000 1.022 213 R CB -0.107 30.284 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.141 nan 4.420 nan 0.000 0.280 214 P C -0.325 177.039 177.300 0.108 0.000 1.272 214 P CA -0.348 62.864 63.100 0.186 0.000 0.819 214 P CB 1.000 32.797 31.700 0.162 0.000 1.122 215 A N 0.491 123.374 122.820 0.105 0.000 1.929 215 A HA 0.298 4.615 4.320 -0.004 0.000 0.216 215 A C 1.202 178.818 177.584 0.052 0.000 1.176 215 A CA 1.718 53.798 52.037 0.071 0.000 0.628 215 A CB -0.996 18.044 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.498 121.352 122.820 0.051 0.000 2.435 216 A HA 0.588 4.906 4.320 -0.004 0.000 0.296 216 A C -0.209 177.377 177.584 0.003 0.000 1.147 216 A CA -0.204 51.849 52.037 0.027 0.000 0.775 216 A CB 0.729 19.746 19.000 0.028 0.000 1.340 216 A HN 0.927 nan 8.150 nan 0.000 0.427 217 V N 1.715 121.621 119.914 -0.013 0.000 2.458 217 V HA 0.157 4.274 4.120 -0.004 0.000 0.287 217 V C -0.530 175.534 176.094 -0.050 0.000 1.009 217 V CA 0.356 62.635 62.300 -0.034 0.000 1.091 217 V CB 0.297 32.106 31.823 -0.023 0.000 0.960 217 V HN 0.709 nan 8.190 nan 0.000 0.476 218 Q N 5.116 124.858 119.800 -0.097 0.000 2.340 218 Q HA 0.378 4.715 4.340 -0.004 0.000 0.259 218 Q C -0.206 175.750 176.000 -0.073 0.000 0.964 218 Q CA -0.079 55.652 55.803 -0.120 0.000 0.900 218 Q CB 1.629 30.194 28.738 -0.289 0.000 1.228 218 Q HN 0.801 nan 8.270 nan 0.000 0.449 219 S N 3.810 119.490 115.700 -0.033 0.000 2.400 219 S HA 0.394 4.862 4.470 -0.004 0.000 0.295 219 S C 0.141 174.758 174.600 0.028 0.000 1.113 219 S CA -0.443 57.783 58.200 0.043 0.000 1.064 219 S CB 0.154 63.278 63.200 -0.128 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.890 125.188 121.223 0.125 0.000 2.305 220 L HA 0.478 4.815 4.340 -0.004 0.000 0.284 220 L C -0.424 176.512 176.870 0.110 0.000 1.013 220 L CA -0.914 53.995 54.840 0.115 0.000 0.819 220 L CB 1.465 43.612 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.466 122.359 119.914 -0.036 0.000 2.530 221 V HA 0.611 4.728 4.120 -0.004 0.000 0.282 221 V C 0.772 176.592 176.094 -0.456 0.000 1.048 221 V CA -0.201 61.948 62.300 -0.252 0.000 0.997 221 V CB 1.093 32.790 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.310 110.378 108.800 -1.221 0.000 3.013 222 G HA2 0.611 4.569 3.960 -0.004 0.000 0.278 222 G HA3 0.611 4.569 3.960 -0.004 0.000 0.278 222 G C -1.419 172.788 174.900 -1.156 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.716 117.912 119.070 -0.736 0.000 2.894 223 H HA 0.398 4.952 4.556 -0.004 0.000 0.367 223 H C -1.297 173.972 175.328 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.919 31.588 29.762 -0.155 0.000 1.758 223 H HN 0.218 nan 8.280 nan 0.000 0.541 224 F N 2.419 122.125 119.950 -0.406 0.000 2.413 224 F HA 0.327 4.851 4.527 -0.005 0.000 0.359 224 F C 1.058 176.708 175.800 -0.250 0.000 1.122 224 F CA -0.368 57.503 58.000 -0.214 0.000 1.160 224 F CB 0.684 39.592 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.892 125.794 122.820 0.138 0.000 2.548 225 A HA 0.406 4.723 4.320 -0.004 0.000 0.247 225 A C 1.365 179.029 177.584 0.133 0.000 1.067 225 A CA 0.610 52.746 52.037 0.165 0.000 0.757 225 A CB -0.712 18.375 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.207 111.096 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.260 226 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.260 226 G C 0.403 175.364 174.900 0.102 0.000 0.977 226 G CA 0.759 45.926 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.539 120.032 120.500 0.118 0.000 3.029 227 R HA 0.594 4.932 4.340 -0.004 0.000 0.239 227 R C 0.015 176.420 176.300 0.176 0.000 1.351 227 R CA -0.182 55.971 56.100 0.089 0.000 1.052 227 R CB 0.504 30.820 30.300 0.026 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.147 119.345 120.400 0.153 0.000 2.479 228 D HA 0.003 4.640 4.640 -0.004 0.000 0.218 228 D C -0.230 176.193 176.300 0.206 0.000 1.177 228 D CA -0.217 53.920 54.000 0.229 0.000 0.830 228 D CB 0.213 41.094 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.052 113.590 114.554 0.146 0.000 2.875 229 T HA 0.632 4.979 4.350 -0.004 0.000 0.284 229 T C 0.305 175.192 174.700 0.312 0.000 0.995 229 T CA -0.606 61.614 62.100 0.200 0.000 1.060 229 T CB 1.821 70.761 68.868 0.120 0.000 0.967 229 T HN 0.121 nan 8.240 nan 0.000 0.476 230 S N 1.544 117.438 115.700 0.324 0.000 2.671 230 S HA 0.910 5.378 4.470 -0.004 0.000 0.299 230 S C -0.869 173.863 174.600 0.220 0.000 1.116 230 S CA -1.074 57.230 58.200 0.174 0.000 0.912 230 S CB 1.352 64.600 63.200 0.080 0.000 1.130 230 S HN 1.083 nan 8.310 nan 0.000 0.501 231 F N -1.500 118.300 119.950 -0.250 0.000 2.664 231 F HA 0.789 5.314 4.527 -0.004 0.000 0.317 231 F C -0.892 174.710 175.800 -0.331 0.000 1.108 231 F CA -0.905 56.885 58.000 -0.349 0.000 0.957 231 F CB 1.468 40.105 39.000 -0.606 0.000 1.365 231 F HN 1.012 nan 8.300 nan 0.000 0.475 232 H N 1.404 120.265 119.070 -0.347 0.000 2.954 232 H HA 0.656 5.210 4.556 -0.003 0.000 0.361 232 H C -2.106 173.162 175.328 -0.100 0.000 1.122 232 H CA -1.064 54.820 56.048 -0.273 0.000 1.217 232 H CB 2.189 31.833 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.706 121.271 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.530 4.170 -0.004 0.000 0.292 233 I C -0.946 175.250 176.117 0.132 0.000 1.001 233 I CA -0.690 60.650 61.300 0.066 0.000 1.119 233 I CB 1.790 39.954 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.039 127.534 120.400 0.159 0.000 2.380 234 D HA 0.395 5.033 4.640 -0.004 0.000 0.230 234 D C -0.113 176.213 176.300 0.042 0.000 1.154 234 D CA 0.184 54.266 54.000 0.138 0.000 0.859 234 D CB 1.079 42.015 40.800 0.227 0.000 1.045 234 D HN 0.517 nan 8.370 nan 0.000 0.495 235 I N 3.404 123.948 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.228 4.170 -0.004 0.000 0.297 235 I C 0.636 176.686 176.117 -0.113 0.000 1.143 235 I CA -0.600 60.631 61.300 -0.115 0.000 1.271 235 I CB -0.041 37.839 38.000 -0.200 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.761 126.401 118.700 -0.100 0.000 2.415 236 N HA 0.082 4.819 4.740 -0.004 0.000 0.248 236 N C -1.621 173.855 175.510 -0.057 0.000 1.271 236 N CA -1.155 51.851 53.050 -0.074 0.000 0.913 236 N CB 0.391 38.825 38.487 -0.088 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.714 178.043 177.300 0.048 0.000 1.147 237 P CA 1.055 64.168 63.100 0.022 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.038 117.686 118.700 0.039 0.000 2.461 238 N HA 0.020 4.757 4.740 -0.004 0.000 0.188 238 N C 1.328 176.934 175.510 0.161 0.000 1.134 238 N CA 1.013 54.137 53.050 0.123 0.000 0.878 238 N CB -0.792 37.803 38.487 0.180 0.000 0.972 238 N HN 0.205 nan 8.380 nan 0.000 0.456 239 G N 0.066 108.873 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.236 239 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.236 239 G C 0.013 174.699 174.900 -0.356 0.000 0.987 239 G CA 0.287 45.392 45.100 0.009 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.266 115.441 115.700 -0.875 0.000 2.531 240 S HA 0.605 5.072 4.470 -0.004 0.000 0.279 240 S C 0.053 174.302 174.600 -0.586 0.000 1.305 240 S CA -0.239 57.134 58.200 -1.379 0.000 1.058 240 S CB 1.359 63.707 63.200 -1.420 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.090 123.396 120.570 -0.441 0.000 2.330 241 I HA 0.255 4.423 4.170 -0.004 0.000 0.286 241 I C 0.151 176.233 176.117 -0.058 0.000 1.025 241 I CA -0.178 61.036 61.300 -0.143 0.000 1.197 241 I CB 1.145 39.127 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.362 119.915 114.554 -0.002 0.000 2.744 242 T HA 0.138 4.486 4.350 -0.004 0.000 0.291 242 T C -0.438 174.262 174.700 -0.001 0.000 0.957 242 T CA -0.419 61.679 62.100 -0.003 0.000 1.002 242 T CB 0.708 69.601 68.868 0.042 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.780 124.939 121.300 -0.235 0.000 2.216 243 W HA 0.210 4.868 4.660 -0.003 0.000 0.326 243 W C -1.262 174.971 176.519 -0.477 0.000 1.319 243 W CA -0.829 56.392 57.345 -0.207 0.000 1.213 243 W CB 0.482 29.864 29.460 -0.129 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.720 125.514 121.300 -0.842 0.000 1.832 244 W HA 0.294 4.953 4.660 -0.002 0.000 0.297 244 W C 0.659 176.790 176.519 -0.648 0.000 0.891 244 W CA -0.407 56.543 57.345 -0.658 0.000 2.000 244 W CB 0.310 29.314 29.460 -0.759 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.471 108.712 108.800 -0.932 0.000 2.671 245 G HA2 0.665 4.622 3.960 -0.004 0.000 0.275 245 G HA3 0.665 4.622 3.960 -0.004 0.000 0.275 245 G C -0.361 174.692 174.900 0.255 0.000 1.368 245 G CA -0.537 44.405 45.100 -0.263 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.389 122.651 122.820 0.367 0.000 2.351 246 A HA 0.466 4.783 4.320 -0.004 0.000 0.257 246 A C 0.254 178.030 177.584 0.320 0.000 1.087 246 A CA -0.527 51.679 52.037 0.282 0.000 0.798 246 A CB 0.021 19.119 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.550 119.348 118.700 0.162 0.000 2.411 247 N HA 0.166 4.903 4.740 -0.004 0.000 0.265 247 N C -0.686 174.795 175.510 -0.050 0.000 1.266 247 N CA 0.731 53.804 53.050 0.039 0.000 0.889 247 N CB -0.019 38.459 38.487 -0.014 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.661 122.140 120.570 -0.151 0.000 2.377 248 I HA 0.151 4.318 4.170 -0.004 0.000 0.293 248 I C 0.598 176.587 176.117 -0.213 0.000 0.987 248 I CA -0.917 60.258 61.300 -0.207 0.000 1.185 248 I CB 1.230 39.058 38.000 -0.287 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.170 125.467 120.400 -0.172 0.000 2.403 249 D HA 0.155 4.792 4.640 -0.004 0.000 0.278 249 D C 0.786 176.996 176.300 -0.150 0.000 1.230 249 D CA -0.360 53.549 54.000 -0.152 0.000 1.062 249 D CB 0.552 41.280 40.800 -0.119 0.000 1.119 249 D HN 0.302 nan 8.370 nan 0.000 0.557 250 K N -1.242 119.084 120.400 -0.122 0.000 2.209 250 K HA -0.024 4.294 4.320 -0.004 0.000 0.204 250 K C 0.209 176.750 176.600 -0.099 0.000 1.048 250 K CA 0.945 57.168 56.287 -0.107 0.000 0.940 250 K CB -0.463 31.985 32.500 -0.087 0.000 0.729 250 K HN 0.413 nan 8.250 nan 0.000 0.451 251 T N 4.228 118.723 114.554 -0.098 0.000 2.799 251 T HA 0.121 4.468 4.350 -0.004 0.000 0.296 251 T C -2.387 172.254 174.700 -0.099 0.000 0.947 251 T CA -1.270 60.777 62.100 -0.087 0.000 1.141 251 T CB 0.982 69.801 68.868 -0.082 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.493 nan 4.420 nan 0.000 0.292 252 P C -0.882 176.388 177.300 -0.051 0.000 1.287 252 P CA -0.661 62.395 63.100 -0.075 0.000 0.800 252 P CB 0.568 32.235 31.700 -0.054 0.000 0.945 253 I N 1.962 122.506 120.570 -0.043 0.000 2.378 253 I HA 0.459 4.626 4.170 -0.004 0.000 0.291 253 I C 0.619 176.803 176.117 0.112 0.000 0.992 253 I CA -1.010 60.297 61.300 0.012 0.000 1.154 253 I CB 1.556 39.507 38.000 -0.081 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.226 127.116 122.820 0.116 0.000 2.545 254 A HA 0.424 4.741 4.320 -0.004 0.000 0.253 254 A C 0.461 178.141 177.584 0.160 0.000 1.074 254 A CA 0.029 52.143 52.037 0.128 0.000 0.760 254 A CB -0.509 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.051 116.671 114.554 0.110 0.000 2.770 255 T HA 0.748 5.095 4.350 -0.004 0.000 0.283 255 T C -0.315 174.459 174.700 0.123 0.000 0.988 255 T CA -0.939 61.199 62.100 0.063 0.000 0.957 255 T CB 1.073 69.867 68.868 -0.125 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.642 122.202 120.500 0.100 0.000 2.725 256 R HA 0.904 5.241 4.340 -0.004 0.000 0.277 256 R C -0.129 176.200 176.300 0.048 0.000 0.987 256 R CA -0.730 55.387 56.100 0.029 0.000 0.901 256 R CB 2.200 32.506 30.300 0.010 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.150 110.004 108.800 0.091 0.000 2.347 257 G HA2 0.114 4.072 3.960 -0.004 0.000 0.303 257 G HA3 0.114 4.072 3.960 -0.004 0.000 0.303 257 G C -1.862 173.165 174.900 0.212 0.000 1.481 257 G CA -0.938 44.254 45.100 0.153 0.000 0.914 257 G HN 0.363 nan 8.290 nan 0.000 0.638 258 N N -0.762 118.002 118.700 0.107 0.000 2.314 258 N HA 0.738 5.476 4.740 -0.004 0.000 0.294 258 N C -0.013 175.527 175.510 0.051 0.000 1.029 258 N CA 0.306 53.379 53.050 0.038 0.000 0.845 258 N CB 2.178 40.667 38.487 0.003 0.000 1.321 258 N HN 0.988 nan 8.380 nan 0.000 0.481 259 G N 0.107 108.918 108.800 0.019 0.000 2.707 259 G HA2 0.496 4.453 3.960 -0.004 0.000 0.299 259 G HA3 0.496 4.453 3.960 -0.004 0.000 0.299 259 G C -1.040 173.884 174.900 0.039 0.000 1.442 259 G CA -0.404 44.720 45.100 0.041 0.000 1.009 259 G HN 0.400 nan 8.290 nan 0.000 0.515 260 S N 0.476 116.178 115.700 0.004 0.000 2.509 260 S HA 0.819 5.287 4.470 -0.004 0.000 0.297 260 S C -0.947 173.638 174.600 -0.024 0.000 1.118 260 S CA -0.505 57.661 58.200 -0.057 0.000 1.074 260 S CB 1.045 64.157 63.200 -0.147 0.000 1.038 260 S HN 0.833 nan 8.310 nan 0.000 0.498 261 Y N -0.422 119.752 120.300 -0.210 0.000 2.609 261 Y HA 0.779 5.326 4.550 -0.005 0.000 0.336 261 Y C -2.062 173.738 175.900 -0.168 0.000 1.129 261 Y CA -1.713 56.257 58.100 -0.216 0.000 1.040 261 Y CB 0.534 38.948 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.013 123.006 119.950 0.071 0.000 2.420 262 F HA 0.531 5.054 4.527 -0.005 0.000 0.342 262 F C 0.930 176.786 175.800 0.094 0.000 1.113 262 F CA -1.237 56.755 58.000 -0.013 0.000 1.059 262 F CB 1.374 40.376 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.155 121.850 120.570 0.208 0.000 2.206 263 I HA -0.118 4.049 4.170 -0.004 0.000 0.239 263 I C 1.248 177.442 176.117 0.127 0.000 1.078 263 I CA 0.833 62.241 61.300 0.181 0.000 1.367 263 I CB -0.168 37.882 38.000 0.084 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.061 0.000 2.780 264 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.470 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543