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 2x53_1_B 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 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.102 62.100 0.004 0.000 1.349 2 T CB 0.000 68.874 68.868 0.009 0.000 0.612 3 I N 2.626 123.189 120.570 -0.012 0.000 2.339 3 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 3 I C 0.150 176.235 176.117 -0.053 0.000 0.994 3 I CA -0.791 60.493 61.300 -0.027 0.000 1.191 3 I CB 1.237 39.208 38.000 -0.048 0.000 1.343 3 I HN 0.176 nan 8.210 nan 0.000 0.458 4 K N 5.990 126.349 120.400 -0.067 0.000 2.299 4 K HA 0.372 4.692 4.320 -0.000 0.000 0.268 4 K C -0.832 175.486 176.600 -0.469 0.000 1.075 4 K CA -0.382 55.774 56.287 -0.218 0.000 0.936 4 K CB 0.920 33.373 32.500 -0.078 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.901 120.297 118.700 -0.506 0.000 2.518 5 N HA 0.296 5.036 4.740 -0.000 0.000 0.283 5 N C 0.170 175.267 175.510 -0.689 0.000 1.119 5 N CA -0.217 52.512 53.050 -0.534 0.000 0.983 5 N CB 0.697 38.632 38.487 -0.919 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.867 119.149 119.950 0.109 0.000 2.347 6 F HA 0.143 4.670 4.527 -0.000 0.000 0.266 6 F C 1.281 177.072 175.800 -0.015 0.000 0.884 6 F CA -0.242 57.803 58.000 0.075 0.000 1.123 6 F CB 0.151 39.165 39.000 0.024 0.000 1.098 6 F HN 0.258 nan 8.300 nan 0.000 0.803 7 T N 2.863 117.386 114.554 -0.051 0.000 4.508 7 T HA 0.270 4.620 4.350 -0.000 0.000 0.232 7 T C -0.926 173.266 174.700 -0.847 0.000 1.027 7 T CA 0.593 62.468 62.100 -0.375 0.000 0.999 7 T CB -1.514 67.120 68.868 -0.391 0.000 1.402 7 T HN -0.096 nan 8.240 nan 0.000 1.003 8 F N -0.426 119.400 119.950 -0.207 0.000 2.626 8 F HA 0.490 5.017 4.527 -0.000 0.000 0.311 8 F C -0.121 175.679 175.800 0.001 0.000 1.088 8 F CA -1.883 55.958 58.000 -0.265 0.000 0.949 8 F CB 1.383 40.076 39.000 -0.512 0.000 1.322 8 F HN 0.137 nan 8.300 nan 0.000 0.461 9 F N 0.994 121.129 119.950 0.308 0.000 2.484 9 F HA 0.264 4.791 4.527 -0.000 0.000 0.360 9 F C 0.518 176.533 175.800 0.358 0.000 1.101 9 F CA -0.144 58.011 58.000 0.260 0.000 1.251 9 F CB 0.866 39.968 39.000 0.169 0.000 1.132 9 F HN 0.238 nan 8.300 nan 0.000 0.570 10 S N 5.574 121.548 115.700 0.458 0.000 2.434 10 S HA 0.180 4.649 4.470 -0.000 0.000 0.318 10 S C -1.681 172.987 174.600 0.113 0.000 1.062 10 S CA -1.161 57.173 58.200 0.223 0.000 1.116 10 S CB 1.242 64.524 63.200 0.138 0.000 0.977 10 S HN 0.409 nan 8.310 nan 0.000 0.480 11 P HA -0.061 nan 4.420 nan 0.000 0.215 11 P C 0.678 177.975 177.300 -0.006 0.000 1.157 11 P CA 1.074 64.190 63.100 0.027 0.000 0.868 11 P CB 0.148 31.863 31.700 0.025 0.000 0.788 12 N N -1.336 117.350 118.700 -0.023 0.000 2.268 12 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 12 N C -0.213 175.284 175.510 -0.022 0.000 1.124 12 N CA 0.271 53.304 53.050 -0.028 0.000 0.838 12 N CB -0.074 38.389 38.487 -0.040 0.000 0.994 12 N HN -0.075 nan 8.380 nan 0.000 0.489 13 S N -0.695 115.001 115.700 -0.007 0.000 3.587 13 S HA -0.150 4.320 4.470 -0.000 0.000 0.337 13 S C 1.167 175.767 174.600 -0.000 0.000 1.119 13 S CA 1.382 59.589 58.200 0.012 0.000 0.976 13 S CB -1.859 61.349 63.200 0.014 0.000 0.922 13 S HN 0.721 nan 8.310 nan 0.000 0.503 14 T N -4.138 110.394 114.554 -0.037 0.000 3.074 14 T HA 0.270 4.620 4.350 -0.000 0.000 0.258 14 T C 1.066 175.687 174.700 -0.132 0.000 0.891 14 T CA 0.312 62.378 62.100 -0.057 0.000 0.867 14 T CB 0.097 68.930 68.868 -0.057 0.000 1.261 14 T HN 0.138 nan 8.240 nan 0.000 0.537 15 E N 1.747 121.800 120.200 -0.245 0.000 2.033 15 E HA 0.054 4.404 4.350 -0.000 0.000 0.199 15 E C -0.390 175.735 176.600 -0.791 0.000 1.011 15 E CA 1.468 57.500 56.400 -0.614 0.000 0.815 15 E CB -0.224 28.984 29.700 -0.820 0.000 0.755 15 E HN 0.643 nan 8.360 nan 0.000 0.451 16 F N 0.538 120.512 119.950 0.040 0.000 2.449 16 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 16 F C -2.253 173.612 175.800 0.109 0.000 1.180 16 F CA -2.719 55.302 58.000 0.035 0.000 1.209 16 F CB 0.816 39.844 39.000 0.047 0.000 1.440 16 F HN -0.177 nan 8.300 nan 0.000 0.526 17 P HA 0.187 nan 4.420 nan 0.000 0.287 17 P C -0.540 176.966 177.300 0.345 0.000 1.281 17 P CA -0.315 62.919 63.100 0.224 0.000 0.781 17 P CB 2.007 33.792 31.700 0.142 0.000 0.903 18 V N 4.154 124.241 119.914 0.289 0.000 2.364 18 V HA 0.642 4.762 4.120 -0.000 0.000 0.272 18 V C 0.481 176.614 176.094 0.065 0.000 1.036 18 V CA -0.112 62.325 62.300 0.228 0.000 0.880 18 V CB 0.572 32.501 31.823 0.176 0.000 0.991 18 V HN 0.719 nan 8.190 nan 0.000 0.460 19 G N 4.098 112.890 108.800 -0.013 0.000 2.547 19 G HA2 0.357 4.317 3.960 -0.000 0.000 0.291 19 G HA3 0.357 4.317 3.960 -0.000 0.000 0.291 19 G C 1.056 175.916 174.900 -0.067 0.000 1.211 19 G CA 0.177 45.263 45.100 -0.023 0.000 0.950 19 G HN 1.164 nan 8.290 nan 0.000 0.504 20 S N 0.137 115.825 115.700 -0.019 0.000 2.382 20 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 20 S C 1.959 176.546 174.600 -0.022 0.000 1.027 20 S CA 1.586 59.788 58.200 0.003 0.000 0.991 20 S CB -0.389 62.834 63.200 0.040 0.000 0.823 20 S HN 0.733 nan 8.310 nan 0.000 0.469 21 N N 2.807 121.483 118.700 -0.041 0.000 2.250 21 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 21 N C 1.163 176.593 175.510 -0.133 0.000 1.017 21 N CA 1.535 54.559 53.050 -0.042 0.000 0.866 21 N CB -1.236 37.241 38.487 -0.016 0.000 0.985 21 N HN 0.634 nan 8.380 nan 0.000 0.429 22 N N 0.643 119.187 118.700 -0.260 0.000 2.142 22 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 22 N C 0.895 176.145 175.510 -0.434 0.000 1.023 22 N CA 1.363 54.115 53.050 -0.496 0.000 0.852 22 N CB -0.105 37.795 38.487 -0.979 0.000 0.998 22 N HN 0.171 nan 8.380 nan 0.000 0.424 23 D N -0.194 119.980 120.400 -0.376 0.000 2.149 23 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 23 D C 2.091 178.056 176.300 -0.559 0.000 0.972 23 D CA 0.710 54.389 54.000 -0.536 0.000 0.835 23 D CB -0.541 40.010 40.800 -0.416 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.672 109.352 108.800 -0.201 0.000 2.446 24 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 24 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 24 G C 1.649 176.517 174.900 -0.053 0.000 1.168 24 G CA 0.768 45.859 45.100 -0.015 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.442 119.898 120.400 -0.100 0.000 2.057 25 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 25 K C 2.402 178.934 176.600 -0.114 0.000 1.050 25 K CA 0.997 57.234 56.287 -0.083 0.000 0.935 25 K CB -0.294 32.167 32.500 -0.066 0.000 0.715 25 K HN 0.286 nan 8.250 nan 0.000 0.439 26 L N 0.373 121.470 121.223 -0.210 0.000 2.012 26 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 26 L C 1.959 178.752 176.870 -0.128 0.000 1.073 26 L CA 1.811 56.517 54.840 -0.224 0.000 0.748 26 L CB -0.603 41.235 42.059 -0.369 0.000 0.891 26 L HN 0.122 nan 8.230 nan 0.000 0.431 27 Y N -0.649 119.616 120.300 -0.058 0.000 2.224 27 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 27 Y C 2.544 178.407 175.900 -0.062 0.000 1.146 27 Y CA 1.468 59.535 58.100 -0.054 0.000 1.182 27 Y CB -0.893 37.542 38.460 -0.042 0.000 0.983 27 Y HN 0.224 nan 8.280 nan 0.000 0.524 28 M N -1.119 118.516 119.600 0.059 0.000 2.086 28 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 28 M C 2.125 178.409 176.300 -0.028 0.000 1.067 28 M CA 1.832 57.115 55.300 -0.028 0.000 1.116 28 M CB -0.407 32.119 32.600 -0.123 0.000 1.348 28 M HN 0.241 nan 8.290 nan 0.000 0.407 29 M N -0.247 119.338 119.600 -0.024 0.000 2.229 29 M HA -0.167 4.313 4.480 -0.000 0.000 0.264 29 M C 1.962 178.258 176.300 -0.007 0.000 1.063 29 M CA 1.353 56.641 55.300 -0.020 0.000 1.114 29 M CB -0.359 32.228 32.600 -0.022 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.174 120.055 121.223 0.010 0.000 2.027 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 30 L C 2.633 179.507 176.870 0.006 0.000 1.074 30 L CA 1.436 56.285 54.840 0.016 0.000 0.745 30 L CB -0.806 41.282 42.059 0.049 0.000 0.898 30 L HN 0.264 nan 8.230 nan 0.000 0.433 31 T N -1.071 113.486 114.554 0.005 0.000 3.043 31 T HA 0.113 4.463 4.350 -0.000 0.000 0.263 31 T C 1.031 175.721 174.700 -0.016 0.000 1.094 31 T CA 0.753 62.847 62.100 -0.010 0.000 1.127 31 T CB -0.213 68.645 68.868 -0.016 0.000 0.905 31 T HN 0.592 nan 8.240 nan 0.000 0.490 32 G N 2.529 111.319 108.800 -0.017 0.000 2.401 32 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.283 32 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.283 32 G C -0.199 174.684 174.900 -0.028 0.000 1.117 32 G CA 0.366 45.454 45.100 -0.021 0.000 1.051 32 G HN 0.805 nan 8.290 nan 0.000 0.510 33 M N -0.925 118.648 119.600 -0.045 0.000 2.644 33 M HA 0.869 5.349 4.480 -0.000 0.000 0.304 33 M C -0.361 175.878 176.300 -0.102 0.000 1.215 33 M CA -1.034 54.231 55.300 -0.059 0.000 0.871 33 M CB 2.033 34.596 32.600 -0.060 0.000 1.740 33 M HN 0.138 nan 8.290 nan 0.000 0.464 34 D N 0.424 120.772 120.400 -0.087 0.000 2.616 34 D HA 0.261 4.901 4.640 -0.000 0.000 0.260 34 D C -0.123 176.089 176.300 -0.147 0.000 1.158 34 D CA -0.422 53.516 54.000 -0.104 0.000 1.085 34 D CB 0.186 40.998 40.800 0.020 0.000 1.222 34 D HN 0.720 nan 8.370 nan 0.000 0.626 35 Y N -1.048 119.276 120.300 0.040 0.000 2.529 35 Y HA 0.201 4.751 4.550 -0.000 0.000 0.290 35 Y C 1.949 177.883 175.900 0.057 0.000 1.177 35 Y CA 0.135 58.265 58.100 0.049 0.000 1.305 35 Y CB 0.080 38.566 38.460 0.043 0.000 1.047 35 Y HN 0.074 nan 8.280 nan 0.000 0.522 36 R N -1.355 119.237 120.500 0.153 0.000 2.308 36 R HA 0.123 4.463 4.340 -0.000 0.000 0.202 36 R C 0.639 176.993 176.300 0.091 0.000 0.898 36 R CA 0.345 56.517 56.100 0.119 0.000 1.046 36 R CB 0.531 30.890 30.300 0.097 0.000 1.026 36 R HN -0.001 nan 8.270 nan 0.000 0.512 37 T N 0.550 115.142 114.554 0.063 0.000 2.930 37 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 37 T C -0.797 173.924 174.700 0.034 0.000 1.052 37 T CA -0.808 61.319 62.100 0.045 0.000 1.017 37 T CB 1.194 70.075 68.868 0.023 0.000 1.137 37 T HN 0.063 nan 8.240 nan 0.000 0.511 38 I N 0.086 120.671 120.570 0.025 0.000 3.206 38 I HA 0.746 4.915 4.170 -0.000 0.000 0.313 38 I C -1.217 174.874 176.117 -0.044 0.000 1.103 38 I CA -1.385 59.911 61.300 -0.007 0.000 0.985 38 I CB 1.872 39.874 38.000 0.002 0.000 1.240 38 I HN 0.510 nan 8.210 nan 0.000 0.464 39 R N 2.772 123.218 120.500 -0.090 0.000 2.422 39 R HA 0.464 4.804 4.340 -0.000 0.000 0.307 39 R C -0.807 175.392 176.300 -0.168 0.000 1.004 39 R CA -0.522 55.517 56.100 -0.103 0.000 0.882 39 R CB 1.448 31.700 30.300 -0.080 0.000 1.164 39 R HN 0.678 nan 8.270 nan 0.000 0.489 40 R N 2.423 122.820 120.500 -0.171 0.000 2.621 40 R HA 0.463 4.803 4.340 -0.000 0.000 0.292 40 R C -1.245 174.899 176.300 -0.260 0.000 0.969 40 R CA -0.707 55.252 56.100 -0.236 0.000 0.887 40 R CB 1.754 31.941 30.300 -0.188 0.000 1.180 40 R HN 0.340 nan 8.270 nan 0.000 0.450 41 K N 2.494 122.666 120.400 -0.379 0.000 2.565 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 41 K C -1.618 174.561 176.600 -0.701 0.000 0.958 41 K CA -0.443 55.486 56.287 -0.596 0.000 0.806 41 K CB 1.409 33.364 32.500 -0.909 0.000 1.194 41 K HN 0.458 nan 8.250 nan 0.000 0.434 42 D N 4.962 125.082 120.400 -0.466 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.257 176.393 176.300 -0.273 0.000 1.156 42 D CA -0.056 53.785 54.000 -0.266 0.000 0.896 42 D CB 0.355 41.109 40.800 -0.077 0.000 1.028 42 D HN 0.623 nan 8.370 nan 0.000 0.509 43 W N 1.839 123.147 121.300 0.014 0.000 2.388 43 W HA -0.125 4.534 4.660 -0.000 0.000 0.294 43 W C 1.207 177.734 176.519 0.015 0.000 1.212 43 W CA 0.100 57.451 57.345 0.010 0.000 1.271 43 W CB 0.091 29.557 29.460 0.009 0.000 1.126 43 W HN 0.210 nan 8.180 nan 0.000 0.535 44 S N -0.951 114.875 115.700 0.211 0.000 2.594 44 S HA 0.453 4.923 4.470 -0.000 0.000 0.296 44 S C -0.486 174.164 174.600 0.083 0.000 1.124 44 S CA -0.965 57.312 58.200 0.128 0.000 1.011 44 S CB 1.701 64.976 63.200 0.125 0.000 1.016 44 S HN -0.038 nan 8.310 nan 0.000 0.485 45 S N 3.598 119.327 115.700 0.049 0.000 2.575 45 S HA 0.234 4.704 4.470 -0.000 0.000 0.295 45 S C -2.281 172.328 174.600 0.015 0.000 1.267 45 S CA -0.541 57.673 58.200 0.025 0.000 1.074 45 S CB -0.498 62.707 63.200 0.009 0.000 0.829 45 S HN 0.613 nan 8.310 nan 0.000 0.497 46 P HA 0.213 nan 4.420 nan 0.000 0.271 46 P C -0.868 176.373 177.300 -0.098 0.000 1.216 46 P CA -0.194 62.861 63.100 -0.075 0.000 0.776 46 P CB 0.361 31.933 31.700 -0.214 0.000 0.881 47 L N 3.605 124.771 121.223 -0.096 0.000 2.312 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 47 L C 0.643 177.453 176.870 -0.101 0.000 1.070 47 L CA -0.290 54.505 54.840 -0.075 0.000 0.805 47 L CB 0.562 42.597 42.059 -0.041 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.063 120.714 118.700 -0.081 0.000 2.469 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 48 N C -1.038 174.442 175.510 -0.051 0.000 0.970 48 N CA -0.319 52.684 53.050 -0.078 0.000 0.940 48 N CB 1.871 40.312 38.487 -0.076 0.000 1.128 48 N HN 0.506 nan 8.380 nan 0.000 0.503 49 T N 1.031 115.558 114.554 -0.044 0.000 2.815 49 T HA 0.594 4.944 4.350 -0.000 0.000 0.289 49 T C 0.707 175.392 174.700 -0.025 0.000 1.000 49 T CA -0.301 61.782 62.100 -0.029 0.000 0.958 49 T CB 1.557 70.412 68.868 -0.022 0.000 0.944 49 T HN 0.712 nan 8.240 nan 0.000 0.442 50 A N 3.330 126.137 122.820 -0.021 0.000 5.584 50 A HA -0.193 4.127 4.320 -0.000 0.000 0.303 50 A C 0.552 178.124 177.584 -0.020 0.000 1.923 50 A CA 0.635 52.661 52.037 -0.017 0.000 0.717 50 A CB -1.459 17.535 19.000 -0.011 0.000 1.281 50 A HN 0.794 nan 8.150 nan 0.000 0.379 51 L N 1.627 122.841 121.223 -0.015 0.000 2.934 51 L HA 0.274 4.614 4.340 -0.000 0.000 0.233 51 L C 0.047 176.909 176.870 -0.013 0.000 1.358 51 L CA -0.025 54.806 54.840 -0.015 0.000 1.233 51 L CB -0.940 41.114 42.059 -0.008 0.000 1.594 51 L HN 0.479 nan 8.230 nan 0.000 0.439 52 N N -0.049 118.638 118.700 -0.023 0.000 2.308 52 N HA 0.341 5.081 4.740 -0.000 0.000 0.283 52 N C -1.544 173.934 175.510 -0.054 0.000 1.105 52 N CA -0.363 52.674 53.050 -0.023 0.000 0.840 52 N CB 3.501 41.981 38.487 -0.011 0.000 1.633 52 N HN -0.172 nan 8.380 nan 0.000 0.476 53 V N 1.656 121.526 119.914 -0.074 0.000 2.407 53 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 53 V C -0.647 175.319 176.094 -0.213 0.000 1.018 53 V CA -0.429 61.763 62.300 -0.179 0.000 0.842 53 V CB 1.502 33.172 31.823 -0.255 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.540 125.220 119.800 -0.199 0.000 2.314 54 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 54 Q C -1.673 174.224 176.000 -0.172 0.000 0.951 54 Q CA -0.647 55.091 55.803 -0.107 0.000 0.909 54 Q CB 1.130 29.849 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.421 123.761 120.300 0.066 0.000 2.627 55 Y HA 0.025 4.574 4.550 -0.000 0.000 0.347 55 Y C 1.772 177.708 175.900 0.060 0.000 1.099 55 Y CA 0.004 58.145 58.100 0.070 0.000 1.408 55 Y CB 0.599 39.114 38.460 0.092 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.157 113.481 114.554 0.140 0.000 2.607 56 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 56 T C 0.655 175.438 174.700 0.138 0.000 1.049 56 T CA 1.724 63.890 62.100 0.110 0.000 1.162 56 T CB -0.147 68.767 68.868 0.076 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.821 119.626 118.700 0.176 0.000 2.747 57 N HA 0.289 5.029 4.740 -0.000 0.000 0.262 57 N C -2.134 173.538 175.510 0.270 0.000 1.261 57 N CA -0.331 52.852 53.050 0.221 0.000 0.809 57 N CB 1.534 40.157 38.487 0.227 0.000 1.450 57 N HN 0.279 nan 8.380 nan 0.000 0.560 58 T N 1.271 115.937 114.554 0.186 0.000 2.937 58 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 58 T C -0.699 173.965 174.700 -0.060 0.000 0.991 58 T CA -0.436 61.682 62.100 0.031 0.000 0.990 58 T CB 1.006 69.871 68.868 -0.006 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.139 118.814 115.700 -0.041 0.000 2.508 59 S HA 0.674 5.144 4.470 -0.000 0.000 0.284 59 S C -0.201 174.135 174.600 -0.440 0.000 1.192 59 S CA -0.681 57.418 58.200 -0.169 0.000 1.070 59 S CB 0.410 63.804 63.200 0.323 0.000 1.004 59 S HN 0.541 nan 8.310 nan 0.000 0.493 60 I N 2.989 123.039 120.570 -0.867 0.000 2.533 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.014 174.513 176.117 -0.984 0.000 1.056 60 I CA -0.575 60.147 61.300 -0.963 0.000 1.057 60 I CB 1.824 39.135 38.000 -1.148 0.000 1.240 60 I HN 0.488 nan 8.210 nan 0.000 0.423 61 I N 5.743 126.049 120.570 -0.441 0.000 2.388 61 I HA 0.510 4.680 4.170 -0.000 0.000 0.281 61 I C 0.109 176.168 176.117 -0.095 0.000 1.046 61 I CA -0.263 60.922 61.300 -0.190 0.000 1.187 61 I CB 1.140 39.114 38.000 -0.043 0.000 1.351 61 I HN 0.569 nan 8.210 nan 0.000 0.472 62 A N 4.247 127.080 122.820 0.022 0.000 2.287 62 A HA 0.680 5.000 4.320 -0.000 0.000 0.317 62 A C 0.954 178.632 177.584 0.156 0.000 1.220 62 A CA -0.073 52.042 52.037 0.131 0.000 0.835 62 A CB 0.802 19.964 19.000 0.269 0.000 1.180 62 A HN 1.053 nan 8.150 nan 0.000 0.500 63 G N 1.423 110.270 108.800 0.078 0.000 2.249 63 G HA2 0.144 4.104 3.960 -0.000 0.000 0.273 63 G HA3 0.144 4.104 3.960 -0.000 0.000 0.273 63 G C 1.524 176.439 174.900 0.025 0.000 1.036 63 G CA 1.089 46.206 45.100 0.029 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.715 107.103 108.800 0.029 0.000 2.155 64 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.257 64 G C 0.401 175.427 174.900 0.210 0.000 0.983 64 G CA 0.829 45.996 45.100 0.113 0.000 0.676 64 G HN 1.063 nan 8.290 nan 0.000 0.528 65 R N -0.377 120.238 120.500 0.192 0.000 2.265 65 R HA 0.431 4.771 4.340 -0.000 0.000 0.328 65 R C -0.560 175.892 176.300 0.253 0.000 0.969 65 R CA -1.061 55.185 56.100 0.243 0.000 0.832 65 R CB 0.823 31.264 30.300 0.235 0.000 1.139 65 R HN 0.293 nan 8.270 nan 0.000 0.457 66 Y N 4.841 125.193 120.300 0.086 0.000 2.316 66 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 66 Y C -0.703 175.262 175.900 0.110 0.000 1.083 66 Y CA -0.610 57.472 58.100 -0.029 0.000 1.206 66 Y CB 0.462 38.862 38.460 -0.099 0.000 1.195 66 Y HN 0.538 nan 8.280 nan 0.000 0.497 67 F N 2.146 121.672 119.950 -0.706 0.000 2.641 67 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 67 F C -1.603 173.811 175.800 -0.643 0.000 1.105 67 F CA -1.272 56.407 58.000 -0.535 0.000 0.964 67 F CB 1.305 40.152 39.000 -0.254 0.000 1.294 67 F HN 0.365 nan 8.300 nan 0.000 0.442 68 E N 2.947 123.018 120.200 -0.214 0.000 2.183 68 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 68 E C -1.319 175.291 176.600 0.016 0.000 0.919 68 E CA -0.948 55.366 56.400 -0.143 0.000 0.781 68 E CB 2.594 32.258 29.700 -0.060 0.000 1.140 68 E HN 0.631 nan 8.360 nan 0.000 0.402 69 L N 4.541 125.773 121.223 0.015 0.000 2.272 69 L HA 0.364 4.704 4.340 -0.000 0.000 0.284 69 L C -0.653 176.277 176.870 0.100 0.000 1.045 69 L CA -0.411 54.468 54.840 0.065 0.000 0.842 69 L CB 0.080 42.154 42.059 0.026 0.000 1.224 69 L HN 0.361 nan 8.230 nan 0.000 0.430 70 L N 4.357 125.634 121.223 0.089 0.000 2.297 70 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 70 L C 0.041 176.963 176.870 0.087 0.000 1.040 70 L CA -0.543 54.349 54.840 0.086 0.000 0.867 70 L CB 0.549 42.644 42.059 0.060 0.000 1.244 70 L HN 0.639 nan 8.230 nan 0.000 0.433 71 N N 0.936 119.697 118.700 0.103 0.000 2.735 71 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 71 N C -0.146 175.422 175.510 0.097 0.000 1.083 71 N CA 0.647 53.750 53.050 0.089 0.000 0.703 71 N CB -0.854 37.669 38.487 0.059 0.000 1.005 71 N HN 0.624 nan 8.380 nan 0.000 0.550 72 E N 0.674 120.959 120.200 0.142 0.000 2.105 72 E HA 0.241 4.591 4.350 -0.000 0.000 0.285 72 E C -0.682 176.032 176.600 0.190 0.000 1.055 72 E CA -0.209 56.282 56.400 0.152 0.000 0.843 72 E CB 0.477 30.273 29.700 0.158 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.364 117.991 114.554 0.121 0.000 2.845 73 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 73 T C -0.728 174.037 174.700 0.109 0.000 0.980 73 T CA -0.698 61.457 62.100 0.092 0.000 1.071 73 T CB 1.380 70.275 68.868 0.045 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.644 122.626 119.914 0.114 0.000 2.444 74 V HA 0.727 4.847 4.120 -0.000 0.000 0.294 74 V C 0.037 176.170 176.094 0.064 0.000 1.022 74 V CA -0.942 61.427 62.300 0.114 0.000 0.850 74 V CB 0.963 32.898 31.823 0.187 0.000 0.992 74 V HN 1.174 nan 8.190 nan 0.000 0.426 75 A N 7.215 130.066 122.820 0.051 0.000 2.498 75 A HA 0.644 4.964 4.320 -0.000 0.000 0.239 75 A C -0.439 177.163 177.584 0.030 0.000 1.068 75 A CA 0.119 52.175 52.037 0.032 0.000 0.766 75 A CB 0.080 19.097 19.000 0.029 0.000 1.003 75 A HN 0.908 nan 8.150 nan 0.000 0.497 76 L N 0.962 122.195 121.223 0.016 0.000 2.303 76 L HA 0.543 4.882 4.340 -0.000 0.000 0.266 76 L C 0.343 177.219 176.870 0.011 0.000 1.011 76 L CA -0.795 54.052 54.840 0.011 0.000 0.818 76 L CB 1.730 43.785 42.059 -0.007 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.316 120.723 120.400 0.013 0.000 2.183 77 K HA 0.446 4.766 4.320 -0.000 0.000 0.274 77 K C -0.034 176.569 176.600 0.006 0.000 1.009 77 K CA -0.489 55.806 56.287 0.014 0.000 0.888 77 K CB 1.383 33.898 32.500 0.025 0.000 1.078 77 K HN 0.765 nan 8.250 nan 0.000 0.459 78 G N 3.062 111.865 108.800 0.005 0.000 2.365 78 G HA2 0.022 3.982 3.960 -0.000 0.000 0.249 78 G HA3 0.022 3.982 3.960 -0.000 0.000 0.249 78 G C -0.310 174.590 174.900 0.001 0.000 1.288 78 G CA -0.059 45.041 45.100 0.001 0.000 0.887 78 G HN 1.007 nan 8.290 nan 0.000 0.524 79 D N 0.149 120.548 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.330 176.631 176.300 0.001 0.000 1.149 79 D CA 1.572 55.571 54.000 -0.003 0.000 0.682 79 D CB -1.035 39.765 40.800 -0.000 0.000 1.068 79 D HN 0.360 nan 8.370 nan 0.000 0.429 80 S N -0.868 114.832 115.700 0.000 0.000 2.632 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.289 80 S C 0.067 174.663 174.600 -0.007 0.000 1.115 80 S CA -0.753 57.454 58.200 0.010 0.000 0.889 80 S CB 3.059 66.275 63.200 0.026 0.000 1.116 80 S HN 0.006 nan 8.310 nan 0.000 0.486 81 V N 3.417 123.334 119.914 0.005 0.000 2.322 81 V HA 0.249 4.369 4.120 -0.000 0.000 0.258 81 V C -0.075 175.980 176.094 -0.065 0.000 1.074 81 V CA -0.622 61.639 62.300 -0.065 0.000 0.909 81 V CB -0.284 31.512 31.823 -0.045 0.000 1.090 81 V HN 0.678 nan 8.190 nan 0.000 0.486 82 N N 4.057 122.688 118.700 -0.115 0.000 2.422 82 N HA 0.272 5.012 4.740 -0.000 0.000 0.264 82 N C -0.951 174.448 175.510 -0.184 0.000 1.063 82 N CA -0.160 52.860 53.050 -0.050 0.000 0.959 82 N CB 1.285 39.756 38.487 -0.027 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.694 122.970 120.300 -0.040 0.000 2.504 83 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 83 Y C 0.537 176.308 175.900 -0.215 0.000 0.974 83 Y CA -0.866 57.154 58.100 -0.133 0.000 1.232 83 Y CB 0.536 38.976 38.460 -0.032 0.000 1.108 83 Y HN 0.269 nan 8.280 nan 0.000 0.509 84 I N 4.056 124.448 120.570 -0.296 0.000 2.452 84 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 84 I C -0.013 175.750 176.117 -0.590 0.000 1.079 84 I CA -0.281 60.791 61.300 -0.379 0.000 1.387 84 I CB -0.483 37.216 38.000 -0.501 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.628 122.664 119.070 -0.056 0.000 2.529 85 H HA 0.686 5.242 4.556 -0.000 0.000 0.348 85 H C -0.072 175.430 175.328 0.291 0.000 1.152 85 H CA -0.632 55.484 56.048 0.113 0.000 1.202 85 H CB 1.833 31.647 29.762 0.087 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.982 126.092 122.820 0.484 0.000 2.253 86 A HA 0.321 4.641 4.320 -0.000 0.000 0.316 86 A C -0.603 177.085 177.584 0.172 0.000 1.327 86 A CA -0.890 51.338 52.037 0.317 0.000 0.917 86 A CB -0.064 19.151 19.000 0.359 0.000 1.162 86 A HN 0.728 nan 8.150 nan 0.000 0.535 87 N N 2.779 121.515 118.700 0.060 0.000 2.444 87 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 87 N C -1.066 174.411 175.510 -0.056 0.000 0.974 87 N CA -0.027 53.035 53.050 0.020 0.000 0.933 87 N CB 1.682 40.179 38.487 0.018 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.045 121.598 120.570 -0.029 0.000 2.355 88 I HA 0.189 4.359 4.170 -0.000 0.000 0.288 88 I C -0.315 175.789 176.117 -0.022 0.000 0.999 88 I CA -0.573 60.698 61.300 -0.048 0.000 1.163 88 I CB 1.335 39.328 38.000 -0.012 0.000 1.316 88 I HN 0.248 nan 8.210 nan 0.000 0.454 89 D N 6.330 126.710 120.400 -0.033 0.000 2.440 89 D HA 0.341 4.981 4.640 -0.000 0.000 0.252 89 D C 0.611 176.900 176.300 -0.018 0.000 1.180 89 D CA -0.407 53.580 54.000 -0.021 0.000 0.894 89 D CB 1.384 42.170 40.800 -0.023 0.000 1.111 89 D HN 0.398 nan 8.370 nan 0.000 0.544 90 L N 2.031 123.250 121.223 -0.007 0.000 2.191 90 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 90 L C 2.417 179.286 176.870 -0.002 0.000 1.103 90 L CA 1.543 56.383 54.840 -0.000 0.000 0.769 90 L CB -0.600 41.464 42.059 0.009 0.000 0.908 90 L HN 0.508 nan 8.230 nan 0.000 0.438 91 T N -3.813 110.738 114.554 -0.005 0.000 2.867 91 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 91 T C 1.280 175.977 174.700 -0.005 0.000 1.057 91 T CA 0.536 62.633 62.100 -0.004 0.000 1.136 91 T CB -0.197 68.668 68.868 -0.006 0.000 0.874 91 T HN 0.143 nan 8.240 nan 0.000 0.466 92 Q N 1.773 121.567 119.800 -0.010 0.000 2.815 92 Q HA 0.188 4.528 4.340 -0.000 0.000 0.235 92 Q C 1.232 177.225 176.000 -0.011 0.000 1.354 92 Q CA 0.084 55.880 55.803 -0.012 0.000 0.953 92 Q CB 0.278 29.004 28.738 -0.019 0.000 1.613 92 Q HN 0.434 nan 8.270 nan 0.000 0.572 93 T N 0.421 114.972 114.554 -0.005 0.000 2.803 93 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 93 T C 1.545 176.244 174.700 -0.001 0.000 1.052 93 T CA 1.577 63.677 62.100 -0.000 0.000 1.136 93 T CB 0.385 69.256 68.868 0.005 0.000 0.864 93 T HN 0.592 nan 8.240 nan 0.000 0.467 94 A N 1.276 124.094 122.820 -0.003 0.000 1.872 94 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 94 A C 1.223 178.801 177.584 -0.009 0.000 1.187 94 A CA 0.872 52.907 52.037 -0.003 0.000 0.614 94 A CB 0.015 19.014 19.000 -0.002 0.000 0.826 94 A HN 0.551 nan 8.150 nan 0.000 0.442 95 N N -0.653 118.036 118.700 -0.018 0.000 2.690 95 N HA 0.254 4.994 4.740 -0.000 0.000 0.255 95 N C -2.572 172.907 175.510 -0.051 0.000 1.195 95 N CA -0.876 52.154 53.050 -0.034 0.000 0.790 95 N CB 1.726 40.194 38.487 -0.030 0.000 1.216 95 N HN 0.075 nan 8.380 nan 0.000 0.528 96 P HA -0.016 nan 4.420 nan 0.000 0.218 96 P C 0.491 177.713 177.300 -0.131 0.000 1.152 96 P CA 0.718 63.774 63.100 -0.074 0.000 0.826 96 P CB 0.572 32.239 31.700 -0.055 0.000 0.790 97 V N 0.922 120.708 119.914 -0.214 0.000 2.465 97 V HA 0.381 4.501 4.120 -0.000 0.000 0.279 97 V C 0.351 176.304 176.094 -0.235 0.000 1.045 97 V CA -0.228 61.856 62.300 -0.360 0.000 0.938 97 V CB 0.960 32.293 31.823 -0.817 0.000 0.986 97 V HN 0.148 nan 8.190 nan 0.000 0.467 98 S N 5.401 120.997 115.700 -0.173 0.000 2.549 98 S HA 0.812 5.282 4.470 -0.000 0.000 0.280 98 S C -1.107 173.481 174.600 -0.020 0.000 1.109 98 S CA -0.886 57.269 58.200 -0.075 0.000 0.905 98 S CB 1.646 64.823 63.200 -0.038 0.000 1.081 98 S HN 0.427 nan 8.310 nan 0.000 0.477 99 L N 2.289 123.535 121.223 0.040 0.000 2.334 99 L HA 0.826 5.165 4.340 -0.000 0.000 0.272 99 L C -0.155 176.788 176.870 0.121 0.000 1.020 99 L CA -0.582 54.332 54.840 0.124 0.000 0.812 99 L CB 2.079 44.244 42.059 0.176 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.782 116.575 115.700 0.155 0.000 2.566 100 S HA 0.737 5.207 4.470 -0.000 0.000 0.273 100 S C -0.854 173.842 174.600 0.159 0.000 1.157 100 S CA -0.823 57.456 58.200 0.131 0.000 0.938 100 S CB 1.789 65.048 63.200 0.098 0.000 1.087 100 S HN 0.720 nan 8.310 nan 0.000 0.474 101 A N 2.686 125.578 122.820 0.121 0.000 2.269 101 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 101 A C 0.081 177.746 177.584 0.135 0.000 1.266 101 A CA -0.449 51.655 52.037 0.112 0.000 0.894 101 A CB 0.139 19.182 19.000 0.071 0.000 1.147 101 A HN 0.858 nan 8.150 nan 0.000 0.537 102 E N 0.698 121.024 120.200 0.210 0.000 2.299 102 E HA 0.395 4.745 4.350 -0.000 0.000 0.260 102 E C 0.991 177.721 176.600 0.217 0.000 0.944 102 E CA -0.083 56.429 56.400 0.186 0.000 0.815 102 E CB 1.456 31.251 29.700 0.159 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.489 113.145 114.554 0.133 0.000 2.777 103 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 103 T C 0.756 175.525 174.700 0.114 0.000 1.040 103 T CA 0.717 62.891 62.100 0.124 0.000 1.141 103 T CB 0.062 68.960 68.868 0.050 0.000 0.868 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 A N 0.748 123.523 122.820 -0.075 0.000 2.532 104 A HA 0.638 4.958 4.320 -0.000 0.000 0.290 104 A C -0.690 176.570 177.584 -0.540 0.000 1.143 104 A CA -0.879 50.853 52.037 -0.509 0.000 0.728 104 A CB 0.879 19.703 19.000 -0.292 0.000 1.317 104 A HN 0.152 nan 8.150 nan 0.000 0.414 105 N N 1.745 119.956 118.700 -0.815 0.000 2.434 105 N HA 0.015 4.754 4.740 -0.000 0.000 0.273 105 N C -0.679 174.834 175.510 0.004 0.000 1.210 105 N CA 0.071 52.991 53.050 -0.216 0.000 0.992 105 N CB -0.255 38.122 38.487 -0.183 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.435 120.194 118.700 0.098 0.000 2.575 106 N HA 0.019 4.759 4.740 -0.000 0.000 0.275 106 N C -0.591 174.895 175.510 -0.040 0.000 1.202 106 N CA -0.020 52.969 53.050 -0.101 0.000 0.945 106 N CB 0.216 38.537 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.530 117.305 115.700 0.125 0.000 2.488 107 S HA 0.018 4.488 4.470 -0.000 0.000 0.278 107 S C 1.442 176.081 174.600 0.065 0.000 1.259 107 S CA -0.527 57.755 58.200 0.137 0.000 1.061 107 S CB 0.545 63.840 63.200 0.158 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.700 121.432 118.700 0.053 0.000 2.387 108 N HA 0.146 4.886 4.740 -0.000 0.000 0.176 108 N C 1.056 176.590 175.510 0.039 0.000 1.022 108 N CA 0.635 53.701 53.050 0.026 0.000 0.883 108 N CB -0.602 37.884 38.487 -0.001 0.000 1.019 108 N HN 0.757 nan 8.380 nan 0.000 0.435 109 G N -0.188 108.657 108.800 0.074 0.000 2.212 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.255 109 G C -0.430 174.464 174.900 -0.010 0.000 1.062 109 G CA 0.195 45.360 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.968 120.840 119.914 -0.069 0.000 2.529 110 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 110 V C 0.916 176.717 176.094 -0.489 0.000 1.028 110 V CA -0.023 62.165 62.300 -0.186 0.000 1.074 110 V CB 1.495 33.258 31.823 -0.099 0.000 0.958 110 V HN 0.422 nan 8.190 nan 0.000 0.481 111 D N 5.056 125.077 120.400 -0.632 0.000 2.455 111 D HA 0.081 4.721 4.640 -0.000 0.000 0.234 111 D C 1.227 177.258 176.300 -0.448 0.000 1.224 111 D CA -0.125 53.281 54.000 -0.991 0.000 0.999 111 D CB 0.492 40.958 40.800 -0.556 0.000 1.072 111 D HN 0.612 nan 8.370 nan 0.000 0.514 112 I N 0.376 120.760 120.570 -0.310 0.000 2.439 112 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 112 I C 1.549 177.676 176.117 0.015 0.000 1.139 112 I CA 0.396 61.661 61.300 -0.059 0.000 1.438 112 I CB -0.159 37.858 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.812 120.570 118.700 0.095 0.000 2.216 113 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 113 N C 1.425 176.965 175.510 0.051 0.000 1.017 113 N CA 1.316 54.430 53.050 0.106 0.000 0.861 113 N CB -0.368 38.229 38.487 0.183 0.000 0.986 113 N HN 0.571 nan 8.380 nan 0.000 0.428 114 N N -0.094 118.624 118.700 0.030 0.000 2.436 114 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 114 N C 1.163 176.668 175.510 -0.008 0.000 1.026 114 N CA 0.501 53.560 53.050 0.015 0.000 0.880 114 N CB 0.541 39.041 38.487 0.023 0.000 1.061 114 N HN 0.108 nan 8.380 nan 0.000 0.434 115 G N -0.092 108.683 108.800 -0.041 0.000 3.107 115 G HA2 0.543 4.503 3.960 -0.000 0.000 0.232 115 G HA3 0.543 4.503 3.960 -0.000 0.000 0.232 115 G C -0.491 174.383 174.900 -0.043 0.000 1.339 115 G CA -0.194 44.881 45.100 -0.042 0.000 1.033 115 G HN 0.035 nan 8.290 nan 0.000 0.567 116 S N -1.876 113.800 115.700 -0.040 0.000 2.738 116 S HA 0.863 5.333 4.470 -0.000 0.000 0.284 116 S C 0.419 174.992 174.600 -0.045 0.000 1.146 116 S CA 0.439 58.620 58.200 -0.033 0.000 0.997 116 S CB 1.177 64.363 63.200 -0.022 0.000 1.081 116 S HN 2.075 nan 8.310 nan 0.000 0.553 117 G N -0.792 107.987 108.800 -0.035 0.000 2.462 117 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 117 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 117 G C -1.583 173.300 174.900 -0.030 0.000 1.295 117 G CA -0.743 44.335 45.100 -0.036 0.000 0.941 117 G HN 0.835 nan 8.290 nan 0.000 0.554 118 V N 0.654 120.552 119.914 -0.026 0.000 2.370 118 V HA 0.602 4.722 4.120 -0.000 0.000 0.283 118 V C 0.362 176.451 176.094 -0.008 0.000 1.023 118 V CA -0.634 61.656 62.300 -0.016 0.000 0.857 118 V CB 1.283 33.095 31.823 -0.018 0.000 0.985 118 V HN 0.997 nan 8.190 nan 0.000 0.443 119 L N 6.441 127.672 121.223 0.014 0.000 2.290 119 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 119 L C -0.066 176.847 176.870 0.071 0.000 1.078 119 L CA 0.351 55.221 54.840 0.049 0.000 0.815 119 L CB 0.487 42.605 42.059 0.099 0.000 1.162 119 L HN 0.570 nan 8.230 nan 0.000 0.435 120 K N 4.488 124.936 120.400 0.080 0.000 2.292 120 K HA 0.730 5.050 4.320 -0.000 0.000 0.257 120 K C -1.689 175.032 176.600 0.202 0.000 0.940 120 K CA -0.790 55.564 56.287 0.112 0.000 0.811 120 K CB 2.554 35.057 32.500 0.005 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.483 123.585 119.914 0.312 0.000 2.697 121 V HA 0.153 4.273 4.120 -0.000 0.000 0.300 121 V C -1.092 175.181 176.094 0.298 0.000 1.115 121 V CA -0.830 61.651 62.300 0.302 0.000 0.912 121 V CB 1.387 33.343 31.823 0.222 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.004 126.373 119.300 0.114 0.000 2.593 122 C HA 0.558 5.018 4.460 -0.000 0.000 0.409 122 C C 1.224 176.216 174.990 0.003 0.000 1.304 122 C CA 0.417 59.288 59.018 -0.246 0.000 2.007 122 C CB -0.348 27.165 27.740 -0.379 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.357 121.246 119.950 -0.101 0.000 2.784 123 F HA 0.505 5.031 4.527 -0.000 0.000 0.316 123 F C 0.089 175.855 175.800 -0.057 0.000 1.026 123 F CA -0.298 57.662 58.000 -0.067 0.000 1.188 123 F CB -0.078 38.875 39.000 -0.078 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.853 120.912 120.400 -0.568 0.000 2.819 124 D HA 0.521 5.161 4.640 -0.000 0.000 0.232 124 D C -1.215 174.880 176.300 -0.343 0.000 1.160 124 D CA -0.314 53.490 54.000 -0.326 0.000 0.858 124 D CB 2.767 43.435 40.800 -0.220 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.317 122.731 120.570 -0.260 0.000 2.390 125 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 125 I C -0.467 175.491 176.117 -0.265 0.000 1.016 125 I CA -0.840 60.236 61.300 -0.372 0.000 1.151 125 I CB 1.789 39.538 38.000 -0.418 0.000 1.293 125 I HN -0.019 nan 8.210 nan 0.000 0.458 126 V N 5.176 124.941 119.914 -0.247 0.000 2.333 126 V HA 0.296 4.416 4.120 -0.000 0.000 0.274 126 V C 0.291 176.294 176.094 -0.151 0.000 1.028 126 V CA -0.372 61.832 62.300 -0.160 0.000 0.851 126 V CB 1.318 33.072 31.823 -0.115 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.173 118.653 114.554 -0.123 0.000 2.743 127 T HA 0.513 4.863 4.350 -0.000 0.000 0.293 127 T C 0.394 175.056 174.700 -0.065 0.000 0.945 127 T CA -0.377 61.667 62.100 -0.094 0.000 1.030 127 T CB 0.973 69.791 68.868 -0.083 0.000 0.912 127 T HN 0.864 nan 8.240 nan 0.000 0.483 128 T N -0.094 114.431 114.554 -0.049 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.355 175.040 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.215 62.100 -0.036 0.000 1.018 128 T CB 1.697 70.546 68.868 -0.031 0.000 1.151 128 T HN 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.344 115.344 115.700 -0.020 0.000 2.786 129 S HA 0.691 5.160 4.470 -0.000 0.000 0.302 129 S C 1.609 176.203 174.600 -0.011 0.000 1.080 129 S CA -0.293 57.898 58.200 -0.015 0.000 0.925 129 S CB 0.525 63.716 63.200 -0.015 0.000 1.325 129 S HN 1.083 nan 8.310 nan 0.000 0.576 130 G N 0.148 108.943 108.800 -0.008 0.000 2.430 130 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 130 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 130 G C 1.323 176.219 174.900 -0.007 0.000 1.146 130 G CA 1.280 46.376 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.315 112.234 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.374 176.067 174.700 -0.013 0.000 1.024 131 T CA 1.110 63.204 62.100 -0.010 0.000 1.158 131 T CB 0.206 69.069 68.868 -0.009 0.000 0.867 131 T HN 0.396 nan 8.240 nan 0.000 0.429 132 G N 0.691 109.481 108.800 -0.017 0.000 3.107 132 G HA2 0.565 4.525 3.960 -0.000 0.000 0.233 132 G HA3 0.565 4.525 3.960 -0.000 0.000 0.233 132 G C -1.405 173.478 174.900 -0.028 0.000 1.168 132 G CA -0.450 44.636 45.100 -0.022 0.000 0.801 132 G HN 0.341 nan 8.290 nan 0.000 0.605 133 V N 1.200 121.093 119.914 -0.035 0.000 2.509 133 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 133 V C 1.438 177.509 176.094 -0.038 0.000 1.047 133 V CA 0.476 62.751 62.300 -0.043 0.000 0.952 133 V CB 1.064 32.854 31.823 -0.055 0.000 0.988 133 V HN 1.013 nan 8.190 nan 0.000 0.469 134 T N 0.154 114.685 114.554 -0.039 0.000 2.988 134 T HA 0.157 4.507 4.350 -0.000 0.000 0.240 134 T C 0.662 175.339 174.700 -0.038 0.000 1.014 134 T CA 0.591 62.670 62.100 -0.034 0.000 1.155 134 T CB 0.235 69.084 68.868 -0.030 0.000 0.872 134 T HN 0.792 nan 8.240 nan 0.000 0.440 135 S N 0.082 115.753 115.700 -0.048 0.000 2.556 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 135 S C -1.307 173.254 174.600 -0.065 0.000 1.135 135 S CA -0.821 57.349 58.200 -0.050 0.000 0.858 135 S CB 2.091 65.264 63.200 -0.045 0.000 1.114 135 S HN 0.264 nan 8.310 nan 0.000 0.468 136 T N 1.888 116.405 114.554 -0.061 0.000 2.879 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 136 T C -1.100 173.565 174.700 -0.058 0.000 0.993 136 T CA -0.705 61.354 62.100 -0.068 0.000 0.975 136 T CB 1.384 70.217 68.868 -0.059 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.145 124.500 120.400 -0.075 0.000 2.502 137 K HA 0.511 4.830 4.320 -0.000 0.000 0.254 137 K C -2.933 173.632 176.600 -0.059 0.000 0.947 137 K CA -2.222 54.029 56.287 -0.061 0.000 0.834 137 K CB 1.534 33.994 32.500 -0.067 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.173 nan 4.420 nan 0.000 0.281 138 P C -0.152 177.144 177.300 -0.006 0.000 1.249 138 P CA -0.644 62.453 63.100 -0.005 0.000 0.810 138 P CB 0.613 32.328 31.700 0.025 0.000 1.008 139 I N 1.662 122.236 120.570 0.008 0.000 2.692 139 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 139 I C 1.036 177.167 176.117 0.023 0.000 1.159 139 I CA -0.175 61.137 61.300 0.020 0.000 1.423 139 I CB 0.719 38.740 38.000 0.035 0.000 1.380 139 I HN 0.125 nan 8.210 nan 0.000 0.580 140 V N 7.240 127.165 119.914 0.018 0.000 2.763 140 V HA -0.042 4.078 4.120 -0.000 0.000 0.306 140 V C 0.490 176.590 176.094 0.010 0.000 1.059 140 V CA -0.002 62.304 62.300 0.010 0.000 1.138 140 V CB 0.793 32.622 31.823 0.010 0.000 0.940 140 V HN 0.729 nan 8.190 nan 0.000 0.489 141 Q N 4.092 123.890 119.800 -0.002 0.000 2.563 141 Q HA 0.279 4.619 4.340 -0.000 0.000 0.232 141 Q C -0.376 175.619 176.000 -0.009 0.000 1.106 141 Q CA -0.253 55.545 55.803 -0.009 0.000 0.913 141 Q CB 0.780 29.503 28.738 -0.025 0.000 1.175 141 Q HN 0.793 nan 8.270 nan 0.000 0.540 142 T N 1.261 115.815 114.554 -0.001 0.000 2.738 142 T HA 0.123 4.473 4.350 -0.000 0.000 0.293 142 T C 0.353 175.049 174.700 -0.007 0.000 0.913 142 T CA -0.075 62.024 62.100 -0.001 0.000 1.103 142 T CB 0.487 69.359 68.868 0.006 0.000 0.880 142 T HN 0.217 nan 8.240 nan 0.000 0.526 143 S N 3.700 119.394 115.700 -0.010 0.000 2.592 143 S HA 0.220 4.690 4.470 -0.000 0.000 0.305 143 S C 0.605 175.199 174.600 -0.009 0.000 1.118 143 S CA -0.759 57.433 58.200 -0.013 0.000 1.075 143 S CB 0.107 63.297 63.200 -0.015 0.000 1.107 143 S HN 0.679 nan 8.310 nan 0.000 0.503 144 T N 5.050 119.599 114.554 -0.008 0.000 2.752 144 T HA 0.379 4.729 4.350 -0.000 0.000 0.295 144 T C -0.008 174.689 174.700 -0.006 0.000 0.923 144 T CA -0.032 62.066 62.100 -0.005 0.000 1.112 144 T CB -0.141 68.726 68.868 -0.002 0.000 0.884 144 T HN 0.335 nan 8.240 nan 0.000 0.525 145 L N 2.373 123.593 121.223 -0.005 0.000 2.333 145 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 145 L C 1.073 177.941 176.870 -0.004 0.000 1.014 145 L CA -0.866 53.971 54.840 -0.006 0.000 0.820 145 L CB 2.022 44.076 42.059 -0.008 0.000 1.352 145 L HN 0.416 nan 8.230 nan 0.000 0.421 146 D N -0.462 119.936 120.400 -0.004 0.000 2.355 146 D HA 0.043 4.683 4.640 -0.000 0.000 0.233 146 D C 0.109 176.406 176.300 -0.005 0.000 0.997 146 D CA 0.833 54.831 54.000 -0.003 0.000 0.920 146 D CB 0.809 41.608 40.800 -0.002 0.000 1.063 146 D HN 0.301 nan 8.370 nan 0.000 0.465 147 S N -0.587 115.109 115.700 -0.006 0.000 2.547 147 S HA 0.623 5.093 4.470 -0.000 0.000 0.281 147 S C -1.043 173.551 174.600 -0.009 0.000 1.118 147 S CA -0.700 57.495 58.200 -0.008 0.000 0.947 147 S CB 0.741 63.936 63.200 -0.008 0.000 1.053 147 S HN 0.099 nan 8.310 nan 0.000 0.482 148 I N 3.169 123.732 120.570 -0.011 0.000 2.433 148 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 148 I C -0.311 175.798 176.117 -0.013 0.000 1.001 148 I CA -0.468 60.825 61.300 -0.012 0.000 1.119 148 I CB 2.286 40.279 38.000 -0.012 0.000 1.289 148 I HN 0.507 nan 8.210 nan 0.000 0.438 149 S N 5.251 120.944 115.700 -0.013 0.000 2.328 149 S HA 0.338 4.808 4.470 -0.000 0.000 0.204 149 S C -0.400 174.192 174.600 -0.014 0.000 1.475 149 S CA -0.378 57.813 58.200 -0.014 0.000 1.148 149 S CB 0.915 64.107 63.200 -0.013 0.000 1.077 149 S HN 0.366 nan 8.310 nan 0.000 0.479 150 V N 2.797 122.703 119.914 -0.014 0.000 2.850 150 V HA 0.453 4.573 4.120 -0.000 0.000 0.315 150 V C 0.209 176.294 176.094 -0.015 0.000 1.064 150 V CA -0.611 61.681 62.300 -0.014 0.000 0.979 150 V CB 1.846 33.660 31.823 -0.014 0.000 1.039 150 V HN 0.653 nan 8.190 nan 0.000 0.452 151 N N 2.100 120.792 118.700 -0.014 0.000 2.322 151 N HA 0.137 4.877 4.740 -0.000 0.000 0.186 151 N C -0.482 175.019 175.510 -0.014 0.000 1.037 151 N CA 0.644 53.686 53.050 -0.014 0.000 0.869 151 N CB 0.343 38.823 38.487 -0.013 0.000 1.036 151 N HN 0.720 nan 8.380 nan 0.000 0.439 152 D N -0.505 119.887 120.400 -0.013 0.000 2.490 152 D HA 0.503 5.143 4.640 -0.000 0.000 0.232 152 D C -0.823 175.470 176.300 -0.012 0.000 1.053 152 D CA -0.370 53.623 54.000 -0.012 0.000 0.914 152 D CB 2.739 43.533 40.800 -0.011 0.000 1.431 152 D HN -0.097 nan 8.370 nan 0.000 0.483 153 M N 0.521 120.114 119.600 -0.012 0.000 2.421 153 M HA 0.473 4.953 4.480 -0.000 0.000 0.287 153 M C -1.835 174.459 176.300 -0.010 0.000 1.183 153 M CA -0.242 55.051 55.300 -0.011 0.000 0.916 153 M CB 2.365 34.958 32.600 -0.012 0.000 1.701 153 M HN 0.324 nan 8.290 nan 0.000 0.470 154 T N 3.279 117.827 114.554 -0.010 0.000 2.890 154 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 154 T C -1.119 173.576 174.700 -0.009 0.000 0.993 154 T CA -0.513 61.582 62.100 -0.009 0.000 0.979 154 T CB 1.432 70.295 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.272 123.181 119.914 -0.008 0.000 2.435 155 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 155 V C 1.212 177.302 176.094 -0.007 0.000 1.030 155 V CA -0.501 61.794 62.300 -0.008 0.000 0.881 155 V CB 1.729 33.548 31.823 -0.007 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.325 118.021 115.700 -0.008 0.000 2.503 156 S HA 0.208 4.678 4.470 -0.000 0.000 0.215 156 S C 1.071 175.667 174.600 -0.006 0.000 1.003 156 S CA 0.416 58.611 58.200 -0.007 0.000 0.910 156 S CB 0.525 63.719 63.200 -0.009 0.000 0.790 156 S HN 0.862 nan 8.310 nan 0.000 0.514 157 G N 0.796 109.593 108.800 -0.006 0.000 2.694 157 G HA2 0.651 4.611 3.960 -0.000 0.000 0.212 157 G HA3 0.651 4.611 3.960 -0.000 0.000 0.212 157 G C -0.510 174.388 174.900 -0.003 0.000 2.030 157 G CA -0.171 44.927 45.100 -0.004 0.000 0.731 157 G HN 0.429 nan 8.290 nan 0.000 0.795 158 S N -1.036 114.663 115.700 -0.002 0.000 2.550 158 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 158 S C -1.351 173.248 174.600 -0.002 0.000 1.145 158 S CA -0.408 57.791 58.200 -0.001 0.000 0.852 158 S CB 1.827 65.028 63.200 0.001 0.000 1.119 158 S HN 0.383 nan 8.310 nan 0.000 0.465 159 I N 1.912 122.480 120.570 -0.002 0.000 2.339 159 I HA 0.323 4.493 4.170 -0.000 0.000 0.290 159 I C -0.734 175.382 176.117 -0.001 0.000 0.994 159 I CA -0.501 60.797 61.300 -0.003 0.000 1.191 159 I CB 1.455 39.452 38.000 -0.005 0.000 1.343 159 I HN 0.520 nan 8.210 nan 0.000 0.458 160 D N 6.596 126.995 120.400 -0.001 0.000 2.313 160 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 160 D C -0.563 175.735 176.300 -0.002 0.000 1.142 160 D CA -0.217 53.783 54.000 0.001 0.000 0.847 160 D CB 1.050 41.852 40.800 0.003 0.000 1.082 160 D HN 0.284 nan 8.370 nan 0.000 0.480 161 V N 2.001 121.913 119.914 -0.003 0.000 2.769 161 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 161 V C -2.426 173.664 176.094 -0.007 0.000 1.058 161 V CA -2.330 59.965 62.300 -0.008 0.000 0.952 161 V CB 1.309 33.125 31.823 -0.011 0.000 1.019 161 V HN 0.406 nan 8.190 nan 0.000 0.445 162 P HA 0.284 nan 4.420 nan 0.000 0.265 162 P C -0.622 176.670 177.300 -0.014 0.000 1.222 162 P CA 0.103 63.197 63.100 -0.011 0.000 0.767 162 P CB 0.633 32.323 31.700 -0.017 0.000 0.801 163 V N 5.115 125.030 119.914 0.003 0.000 2.394 163 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 163 V C 0.114 176.231 176.094 0.039 0.000 1.031 163 V CA -0.325 61.984 62.300 0.015 0.000 0.881 163 V CB 1.302 33.140 31.823 0.025 0.000 0.982 163 V HN 0.407 nan 8.190 nan 0.000 0.451 164 Q N 2.417 122.253 119.800 0.060 0.000 2.340 164 Q HA 0.663 5.003 4.340 -0.000 0.000 0.268 164 Q C -0.249 175.961 176.000 0.349 0.000 1.031 164 Q CA -0.399 55.500 55.803 0.160 0.000 0.804 164 Q CB 2.332 31.116 28.738 0.076 0.000 1.286 164 Q HN 0.958 nan 8.270 nan 0.000 0.448 165 T N -0.315 114.422 114.554 0.306 0.000 2.856 165 T HA 0.833 5.183 4.350 -0.000 0.000 0.283 165 T C -1.040 173.679 174.700 0.031 0.000 1.008 165 T CA -0.849 61.373 62.100 0.204 0.000 0.997 165 T CB 1.208 70.137 68.868 0.102 0.000 0.992 165 T HN 0.395 nan 8.240 nan 0.000 0.454 166 L N 1.510 122.601 121.223 -0.221 0.000 2.482 166 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 166 L C -0.966 175.762 176.870 -0.237 0.000 0.957 166 L CA -0.215 54.388 54.840 -0.396 0.000 0.836 166 L CB 2.640 44.058 42.059 -1.068 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.906 118.379 114.554 -0.136 0.000 2.842 167 T HA 0.544 4.894 4.350 -0.000 0.000 0.308 167 T C -0.711 173.962 174.700 -0.046 0.000 1.041 167 T CA -0.339 61.726 62.100 -0.059 0.000 0.964 167 T CB 1.055 69.909 68.868 -0.024 0.000 0.972 167 T HN 0.300 nan 8.240 nan 0.000 0.460 168 V N 3.902 123.797 119.914 -0.032 0.000 2.394 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 168 V C 0.298 176.418 176.094 0.042 0.000 1.031 168 V CA -0.791 61.510 62.300 0.002 0.000 0.881 168 V CB 1.418 33.239 31.823 -0.004 0.000 0.982 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.976 124.206 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.218 177.865 176.600 0.078 0.000 1.137 169 E CA -0.010 56.428 56.400 0.063 0.000 1.007 169 E CB 1.091 30.820 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.475 125.347 122.820 0.087 0.000 1.958 170 A HA -0.016 4.304 4.320 -0.000 0.000 0.221 170 A C 1.220 178.859 177.584 0.091 0.000 1.178 170 A CA 1.583 53.677 52.037 0.095 0.000 0.642 170 A CB -0.391 18.675 19.000 0.111 0.000 0.816 170 A HN 0.717 nan 8.150 nan 0.000 0.453 171 G N -3.155 105.687 108.800 0.069 0.000 2.479 171 G HA2 0.219 4.179 3.960 -0.000 0.000 0.686 171 G HA3 0.219 4.179 3.960 -0.000 0.000 0.686 171 G C -0.045 174.854 174.900 -0.000 0.000 1.295 171 G CA 0.156 45.282 45.100 0.043 0.000 0.922 171 G HN 1.014 nan 8.290 nan 0.000 0.582 172 N N -1.494 117.186 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 172 N C 1.616 177.067 175.510 -0.097 0.000 0.983 172 N CA 3.375 56.367 53.050 -0.097 0.000 0.934 172 N CB -0.970 37.411 38.487 -0.177 0.000 1.115 172 N HN 2.577 nan 8.380 nan 0.000 0.593 173 G N -1.754 107.020 108.800 -0.044 0.000 2.145 173 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.145 173 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.145 173 G C -0.579 174.331 174.900 0.017 0.000 1.017 173 G CA -0.113 44.975 45.100 -0.020 0.000 0.682 173 G HN 0.378 nan 8.290 nan 0.000 0.504 174 L N 0.759 122.007 121.223 0.042 0.000 2.317 174 L HA 0.860 5.200 4.340 -0.000 0.000 0.281 174 L C -0.119 176.832 176.870 0.136 0.000 1.024 174 L CA -0.759 54.147 54.840 0.110 0.000 0.810 174 L CB 1.864 44.006 42.059 0.140 0.000 1.240 174 L HN 0.261 nan 8.230 nan 0.000 0.427 175 Q N 4.357 124.271 119.800 0.190 0.000 2.337 175 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 175 Q C -1.998 174.124 176.000 0.204 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.191 0.000 0.794 175 Q CB 1.693 30.565 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.170 124.465 121.223 0.120 0.000 2.343 176 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 176 L C -0.494 176.402 176.870 0.044 0.000 0.996 176 L CA -0.694 54.159 54.840 0.022 0.000 0.831 176 L CB 1.956 43.991 42.059 -0.039 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.419 124.268 119.800 0.081 0.000 2.465 177 Q HA 0.413 4.753 4.340 -0.000 0.000 0.237 177 Q C -1.212 174.809 176.000 0.034 0.000 1.051 177 Q CA -0.670 55.200 55.803 0.111 0.000 0.874 177 Q CB 1.216 30.145 28.738 0.318 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.401 123.621 121.223 -0.005 0.000 2.312 178 L HA 0.445 4.785 4.340 -0.000 0.000 0.281 178 L C 0.262 177.226 176.870 0.157 0.000 1.070 178 L CA 0.070 54.949 54.840 0.064 0.000 0.805 178 L CB 1.681 43.764 42.059 0.040 0.000 1.174 178 L HN 0.348 nan 8.230 nan 0.000 0.434 179 T N 2.678 117.341 114.554 0.181 0.000 2.963 179 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 179 T C -0.420 174.349 174.700 0.114 0.000 1.048 179 T CA -0.704 61.493 62.100 0.161 0.000 1.033 179 T CB 0.685 69.603 68.868 0.083 0.000 1.010 179 T HN 0.382 nan 8.240 nan 0.000 0.469 180 K N 3.415 123.892 120.400 0.127 0.000 2.234 180 K HA 0.406 4.726 4.320 -0.000 0.000 0.277 180 K C -0.608 175.949 176.600 -0.071 0.000 1.038 180 K CA -0.632 55.603 56.287 -0.086 0.000 0.888 180 K CB 0.551 32.800 32.500 -0.417 0.000 1.091 180 K HN 0.384 nan 8.250 nan 0.000 0.467 181 K N 3.281 123.639 120.400 -0.071 0.000 2.345 181 K HA 0.142 4.462 4.320 -0.000 0.000 0.255 181 K C -0.331 176.239 176.600 -0.050 0.000 0.934 181 K CA -0.785 55.476 56.287 -0.043 0.000 0.801 181 K CB 1.407 33.895 32.500 -0.020 0.000 1.137 181 K HN 0.819 nan 8.250 nan 0.000 0.424 182 N N 2.441 121.114 118.700 -0.045 0.000 2.753 182 N HA -0.242 4.498 4.740 -0.000 0.000 0.251 182 N C -0.766 174.707 175.510 -0.061 0.000 1.097 182 N CA 1.167 54.191 53.050 -0.044 0.000 0.786 182 N CB -1.052 37.416 38.487 -0.031 0.000 1.137 182 N HN 0.969 nan 8.380 nan 0.000 0.566 183 N N -1.891 116.753 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.045 175.405 175.510 -0.100 0.000 1.115 183 N CA 1.452 54.429 53.050 -0.122 0.000 0.724 183 N CB -0.956 37.474 38.487 -0.096 0.000 1.090 183 N HN 0.763 nan 8.380 nan 0.000 0.558 184 D N -0.413 119.939 120.400 -0.080 0.000 3.093 184 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 184 D C -0.034 176.271 176.300 0.008 0.000 1.512 184 D CA -0.157 53.828 54.000 -0.025 0.000 1.420 184 D CB 0.102 40.888 40.800 -0.022 0.000 1.166 184 D HN 0.083 nan 8.370 nan 0.000 0.285 185 L N 2.358 123.603 121.223 0.037 0.000 2.360 185 L HA 0.505 4.845 4.340 -0.000 0.000 0.276 185 L C -1.164 175.590 176.870 -0.193 0.000 1.121 185 L CA -0.087 54.740 54.840 -0.021 0.000 0.845 185 L CB 1.191 43.284 42.059 0.056 0.000 1.143 185 L HN -0.019 nan 8.230 nan 0.000 0.452 186 V N 6.826 126.497 119.914 -0.404 0.000 2.531 186 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 186 V C -0.104 175.814 176.094 -0.294 0.000 1.034 186 V CA -0.529 61.534 62.300 -0.394 0.000 0.865 186 V CB 1.624 33.090 31.823 -0.596 0.000 0.995 186 V HN 0.577 nan 8.190 nan 0.000 0.424 187 I N 4.863 125.366 120.570 -0.111 0.000 2.330 187 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 187 I C -0.456 175.647 176.117 -0.024 0.000 1.001 187 I CA -0.718 60.546 61.300 -0.061 0.000 1.193 187 I CB 1.819 39.790 38.000 -0.049 0.000 1.345 187 I HN 0.320 nan 8.210 nan 0.000 0.461 188 V N 6.967 126.857 119.914 -0.040 0.000 2.407 188 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 188 V C 0.188 176.107 176.094 -0.291 0.000 1.037 188 V CA -0.696 61.525 62.300 -0.132 0.000 0.900 188 V CB 1.255 32.989 31.823 -0.149 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.638 123.970 120.500 -0.281 0.000 2.338 189 R HA 0.558 4.898 4.340 -0.000 0.000 0.317 189 R C -1.218 174.728 176.300 -0.590 0.000 0.968 189 R CA -0.369 55.500 56.100 -0.386 0.000 0.849 189 R CB 1.361 31.519 30.300 -0.237 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.329 123.019 119.950 -0.433 0.000 2.410 190 F HA 0.382 4.909 4.527 -0.000 0.000 0.348 190 F C -0.025 175.443 175.800 -0.554 0.000 1.106 190 F CA 0.068 57.901 58.000 -0.278 0.000 1.163 190 F CB 0.531 39.521 39.000 -0.016 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.497 120.602 119.950 0.258 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 191 F C 0.477 176.358 175.800 0.135 0.000 1.088 191 F CA -0.984 57.113 58.000 0.162 0.000 0.949 191 F CB 1.631 40.690 39.000 0.098 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.670 109.658 108.800 0.314 0.000 2.627 192 G HA2 0.147 4.107 3.960 -0.000 0.000 0.214 192 G HA3 0.147 4.107 3.960 -0.000 0.000 0.214 192 G C -1.289 173.686 174.900 0.126 0.000 1.331 192 G CA -0.673 44.532 45.100 0.176 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.401 115.341 115.700 0.070 0.000 2.789 193 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 193 S C 0.066 174.656 174.600 -0.017 0.000 1.153 193 S CA -0.333 57.890 58.200 0.038 0.000 1.084 193 S CB 1.618 64.838 63.200 0.033 0.000 1.036 193 S HN 1.178 nan 8.310 nan 0.000 0.484 194 V N 3.757 123.638 119.914 -0.055 0.000 2.572 194 V HA 0.566 4.685 4.120 -0.000 0.000 0.291 194 V C 0.452 176.431 176.094 -0.192 0.000 1.039 194 V CA -0.134 62.068 62.300 -0.163 0.000 1.055 194 V CB 0.841 32.481 31.823 -0.305 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.501 118.070 115.700 -0.218 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 195 S C -0.588 173.866 174.600 -0.244 0.000 1.134 195 S CA -1.025 57.048 58.200 -0.210 0.000 0.897 195 S CB 1.247 64.363 63.200 -0.139 0.000 1.094 195 S HN 0.873 nan 8.310 nan 0.000 0.473 196 N N -0.262 118.285 118.700 -0.255 0.000 2.610 196 N HA -0.142 4.598 4.740 -0.000 0.000 0.271 196 N C -1.258 174.048 175.510 -0.341 0.000 1.146 196 N CA 0.892 53.784 53.050 -0.263 0.000 0.711 196 N CB -1.244 37.125 38.487 -0.197 0.000 0.883 196 N HN 0.818 nan 8.380 nan 0.000 0.548 197 I N 0.093 120.396 120.570 -0.444 0.000 2.841 197 I HA 0.343 4.513 4.170 -0.000 0.000 0.298 197 I C -1.088 174.715 176.117 -0.524 0.000 1.304 197 I CA -0.351 60.618 61.300 -0.551 0.000 1.019 197 I CB 2.022 39.559 38.000 -0.772 0.000 1.282 197 I HN 0.226 nan 8.210 nan 0.000 0.432 198 Q N 4.409 123.915 119.800 -0.491 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.039 174.985 176.000 0.041 0.000 1.045 198 Q CA -1.174 54.424 55.803 -0.342 0.000 0.861 198 Q CB 1.896 30.181 28.738 -0.754 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.273 120.214 120.400 0.145 0.000 2.412 199 K HA 0.328 4.648 4.320 -0.000 0.000 0.281 199 K C 0.568 177.074 176.600 -0.156 0.000 1.027 199 K CA 0.470 56.816 56.287 0.098 0.000 0.989 199 K CB 0.247 32.813 32.500 0.110 0.000 0.935 199 K HN 0.825 nan 8.250 nan 0.000 0.475 200 G N 2.228 110.521 108.800 -0.846 0.000 2.179 200 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 200 G C -0.702 173.933 174.900 -0.441 0.000 0.977 200 G CA -0.026 44.326 45.100 -1.246 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.898 121.994 121.300 -0.340 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.639 177.093 176.519 -0.110 0.000 1.197 201 W CA -0.714 56.533 57.345 -0.163 0.000 1.235 201 W CB 0.462 29.855 29.460 -0.113 0.000 1.158 201 W HN 0.208 nan 8.180 nan 0.000 0.578 202 N N 1.395 120.160 118.700 0.108 0.000 2.399 202 N HA 0.188 4.928 4.740 -0.000 0.000 0.250 202 N C -0.210 175.378 175.510 0.130 0.000 1.272 202 N CA -0.136 52.960 53.050 0.078 0.000 0.928 202 N CB 0.427 38.948 38.487 0.058 0.000 1.158 202 N HN 0.108 nan 8.380 nan 0.000 0.463 203 M N 1.500 121.154 119.600 0.090 0.000 2.180 203 M HA 0.080 4.560 4.480 -0.000 0.000 0.358 203 M C 1.391 177.776 176.300 0.141 0.000 1.233 203 M CA -0.051 55.307 55.300 0.096 0.000 1.114 203 M CB 0.986 33.631 32.600 0.075 0.000 1.594 203 M HN 0.790 nan 8.290 nan 0.000 0.467 204 S N 2.449 118.215 115.700 0.111 0.000 2.368 204 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 204 S C 1.160 175.839 174.600 0.131 0.000 1.030 204 S CA 0.854 59.122 58.200 0.114 0.000 0.999 204 S CB -0.590 62.645 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.447 110.321 108.800 0.122 0.000 2.580 205 G HA2 0.415 4.375 3.960 -0.000 0.000 0.225 205 G HA3 0.415 4.375 3.960 -0.000 0.000 0.225 205 G C -0.217 174.804 174.900 0.201 0.000 1.521 205 G CA -0.092 45.083 45.100 0.125 0.000 1.068 205 G HN 0.420 nan 8.290 nan 0.000 0.564 206 T N -0.034 114.623 114.554 0.171 0.000 2.932 206 T HA 0.156 4.506 4.350 -0.000 0.000 0.312 206 T C -0.691 174.210 174.700 0.335 0.000 1.071 206 T CA 0.197 62.422 62.100 0.208 0.000 1.128 206 T CB 0.728 69.669 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.036 122.354 121.300 0.029 0.000 2.436 207 W HA 0.494 5.154 4.660 0.000 0.000 0.347 207 W C -0.384 176.155 176.519 0.034 0.000 1.136 207 W CA -1.216 56.151 57.345 0.037 0.000 1.286 207 W CB 0.488 29.971 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.300 123.336 119.914 0.202 0.000 2.572 208 V HA -0.056 4.064 4.120 -0.000 0.000 0.291 208 V C -0.069 176.142 176.094 0.194 0.000 1.039 208 V CA -0.358 62.025 62.300 0.139 0.000 1.055 208 V CB -0.192 31.684 31.823 0.088 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.121 123.620 120.400 0.164 0.000 2.400 209 D HA 0.116 4.756 4.640 -0.000 0.000 0.238 209 D C 1.178 177.619 176.300 0.235 0.000 1.157 209 D CA -0.126 53.987 54.000 0.187 0.000 0.889 209 D CB 0.494 41.392 40.800 0.163 0.000 1.199 209 D HN 0.441 nan 8.370 nan 0.000 0.436 210 R N 1.717 122.333 120.500 0.192 0.000 2.119 210 R HA -0.145 4.194 4.340 -0.000 0.000 0.246 210 R C -0.846 175.554 176.300 0.166 0.000 1.146 210 R CA 1.449 57.648 56.100 0.164 0.000 0.962 210 R CB -0.760 29.612 30.300 0.121 0.000 0.863 210 R HN 0.423 nan 8.270 nan 0.000 0.442 211 P HA -0.084 nan 4.420 nan 0.000 0.226 211 P C 0.281 177.579 177.300 -0.003 0.000 1.153 211 P CA 1.181 64.330 63.100 0.082 0.000 0.777 211 P CB 0.083 31.826 31.700 0.072 0.000 0.794 212 F N -1.165 118.844 119.950 0.098 0.000 2.727 212 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 212 F C 1.200 177.108 175.800 0.180 0.000 1.097 212 F CA -0.333 57.748 58.000 0.135 0.000 1.330 212 F CB 0.059 39.135 39.000 0.126 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.576 123.234 120.500 0.265 0.000 2.401 213 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 213 R C -2.296 174.109 176.300 0.174 0.000 1.064 213 R CA -1.489 54.723 56.100 0.186 0.000 1.000 213 R CB -0.068 30.320 30.300 0.146 0.000 0.973 213 R HN -0.059 nan 8.270 nan 0.000 0.438 214 P HA 0.094 nan 4.420 nan 0.000 0.276 214 P C -0.219 177.141 177.300 0.101 0.000 1.261 214 P CA -0.253 62.951 63.100 0.174 0.000 0.800 214 P CB 0.945 32.717 31.700 0.120 0.000 1.066 215 A N 0.609 123.490 122.820 0.101 0.000 1.929 215 A HA 0.283 4.603 4.320 -0.000 0.000 0.216 215 A C 1.203 178.816 177.584 0.049 0.000 1.176 215 A CA 1.696 53.774 52.037 0.068 0.000 0.628 215 A CB -0.925 18.113 19.000 0.064 0.000 0.816 215 A HN 0.746 nan 8.150 nan 0.000 0.444 216 A N -1.531 121.317 122.820 0.046 0.000 2.430 216 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 216 A C -0.264 177.317 177.584 -0.005 0.000 1.124 216 A CA -0.226 51.824 52.037 0.022 0.000 0.766 216 A CB 0.811 19.826 19.000 0.025 0.000 1.328 216 A HN 0.913 nan 8.150 nan 0.000 0.424 217 V N 2.100 122.003 119.914 -0.019 0.000 2.434 217 V HA 0.152 4.272 4.120 -0.000 0.000 0.281 217 V C -0.519 175.540 176.094 -0.059 0.000 1.005 217 V CA 0.330 62.605 62.300 -0.041 0.000 1.089 217 V CB 0.159 31.967 31.823 -0.025 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.062 124.795 119.800 -0.111 0.000 2.303 218 Q HA 0.381 4.721 4.340 -0.000 0.000 0.257 218 Q C -0.164 175.788 176.000 -0.081 0.000 0.941 218 Q CA -0.097 55.630 55.803 -0.127 0.000 0.931 218 Q CB 1.621 30.189 28.738 -0.283 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.733 119.409 115.700 -0.040 0.000 2.411 219 S HA 0.369 4.839 4.470 -0.000 0.000 0.304 219 S C 0.183 174.797 174.600 0.024 0.000 1.098 219 S CA -0.489 57.732 58.200 0.034 0.000 1.068 219 S CB 0.047 63.188 63.200 -0.099 0.000 1.032 219 S HN 0.362 nan 8.310 nan 0.000 0.511 220 L N 3.867 125.152 121.223 0.103 0.000 2.265 220 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 220 L C -0.261 176.680 176.870 0.119 0.000 1.033 220 L CA -0.872 54.038 54.840 0.117 0.000 0.814 220 L CB 1.093 43.241 42.059 0.148 0.000 1.203 220 L HN 0.297 nan 8.230 nan 0.000 0.423 221 V N 2.659 122.556 119.914 -0.028 0.000 2.555 221 V HA 0.553 4.673 4.120 -0.000 0.000 0.286 221 V C 0.831 176.635 176.094 -0.484 0.000 1.044 221 V CA -0.167 61.986 62.300 -0.246 0.000 1.026 221 V CB 0.985 32.687 31.823 -0.202 0.000 0.981 221 V HN 0.900 nan 8.190 nan 0.000 0.480 222 G N 2.348 110.400 108.800 -1.247 0.000 3.108 222 G HA2 0.635 4.595 3.960 -0.000 0.000 0.268 222 G HA3 0.635 4.595 3.960 -0.000 0.000 0.268 222 G C -1.351 172.863 174.900 -1.143 0.000 1.361 222 G CA -0.434 43.583 45.100 -1.805 0.000 1.047 222 G HN 0.766 nan 8.290 nan 0.000 0.540 223 H N -0.874 117.727 119.070 -0.781 0.000 3.038 223 H HA 0.363 4.918 4.556 -0.000 0.000 0.362 223 H C -1.448 173.817 175.328 -0.104 0.000 1.167 223 H CA -0.582 55.284 56.048 -0.303 0.000 1.197 223 H CB 1.874 31.543 29.762 -0.155 0.000 1.840 223 H HN 0.235 nan 8.280 nan 0.000 0.540 224 F N 2.490 122.171 119.950 -0.450 0.000 2.421 224 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 224 F C 1.093 176.692 175.800 -0.334 0.000 1.115 224 F CA -0.324 57.522 58.000 -0.257 0.000 1.160 224 F CB 0.801 39.705 39.000 -0.159 0.000 1.123 224 F HN 0.522 nan 8.300 nan 0.000 0.508 225 A N 2.957 125.832 122.820 0.091 0.000 2.566 225 A HA 0.385 4.705 4.320 -0.000 0.000 0.245 225 A C 1.377 179.031 177.584 0.116 0.000 1.056 225 A CA 0.613 52.733 52.037 0.138 0.000 0.757 225 A CB -0.796 18.288 19.000 0.141 0.000 0.979 225 A HN 1.585 nan 8.150 nan 0.000 0.508 226 G N 2.222 111.108 108.800 0.145 0.000 2.162 226 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 226 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 226 G C 0.347 175.308 174.900 0.102 0.000 0.976 226 G CA 0.819 45.987 45.100 0.113 0.000 0.655 226 G HN 0.972 nan 8.290 nan 0.000 0.533 227 R N -0.621 119.946 120.500 0.113 0.000 2.939 227 R HA 0.556 4.896 4.340 -0.000 0.000 0.254 227 R C -0.025 176.388 176.300 0.187 0.000 1.123 227 R CA -0.232 55.921 56.100 0.087 0.000 1.020 227 R CB 0.664 30.978 30.300 0.024 0.000 1.206 227 R HN 0.165 nan 8.270 nan 0.000 0.491 228 D N -1.265 119.232 120.400 0.162 0.000 2.424 228 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 228 D C -0.193 176.232 176.300 0.208 0.000 1.150 228 D CA -0.227 53.903 54.000 0.216 0.000 0.831 228 D CB 0.321 41.196 40.800 0.125 0.000 0.981 228 D HN 0.448 nan 8.370 nan 0.000 0.500 229 T N -1.606 113.055 114.554 0.179 0.000 2.867 229 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 229 T C 0.240 175.157 174.700 0.361 0.000 1.000 229 T CA -0.671 61.560 62.100 0.218 0.000 1.042 229 T CB 1.906 70.844 68.868 0.117 0.000 0.973 229 T HN 0.115 nan 8.240 nan 0.000 0.465 230 S N 1.545 117.465 115.700 0.366 0.000 2.745 230 S HA 0.943 5.412 4.470 -0.000 0.000 0.306 230 S C -0.881 173.883 174.600 0.274 0.000 1.137 230 S CA -1.045 57.298 58.200 0.238 0.000 0.900 230 S CB 1.303 64.573 63.200 0.116 0.000 1.176 230 S HN 1.144 nan 8.310 nan 0.000 0.520 231 F N -1.807 118.008 119.950 -0.224 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.011 174.594 175.800 -0.324 0.000 1.141 231 F CA -0.930 56.866 58.000 -0.339 0.000 0.941 231 F CB 1.396 40.028 39.000 -0.613 0.000 1.349 231 F HN 1.022 nan 8.300 nan 0.000 0.464 232 H N 1.501 120.358 119.070 -0.355 0.000 2.954 232 H HA 0.649 5.205 4.556 -0.000 0.000 0.361 232 H C -1.946 173.325 175.328 -0.095 0.000 1.122 232 H CA -0.915 54.959 56.048 -0.289 0.000 1.217 232 H CB 2.099 31.739 29.762 -0.204 0.000 1.776 232 H HN 1.065 nan 8.280 nan 0.000 0.533 233 I N 0.435 121.022 120.570 0.028 0.000 2.562 233 I HA 0.490 4.660 4.170 -0.000 0.000 0.301 233 I C -1.187 175.025 176.117 0.158 0.000 1.003 233 I CA -0.841 60.523 61.300 0.106 0.000 1.127 233 I CB 2.089 40.268 38.000 0.298 0.000 1.304 233 I HN 0.330 nan 8.210 nan 0.000 0.446 234 D N 6.184 126.686 120.400 0.170 0.000 2.427 234 D HA 0.460 5.100 4.640 -0.000 0.000 0.226 234 D C -0.439 175.884 176.300 0.038 0.000 1.076 234 D CA 0.007 54.088 54.000 0.134 0.000 0.849 234 D CB 1.419 42.352 40.800 0.221 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.262 123.804 120.570 -0.046 0.000 2.269 235 I HA 0.109 4.279 4.170 -0.000 0.000 0.293 235 I C 0.400 176.446 176.117 -0.118 0.000 1.106 235 I CA -0.594 60.636 61.300 -0.116 0.000 1.248 235 I CB -0.041 37.846 38.000 -0.189 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.816 126.455 118.700 -0.102 0.000 2.415 236 N HA 0.081 4.821 4.740 -0.000 0.000 0.248 236 N C -1.650 173.826 175.510 -0.057 0.000 1.271 236 N CA -1.073 51.933 53.050 -0.073 0.000 0.913 236 N CB 0.517 38.957 38.487 -0.080 0.000 1.129 236 N HN 0.231 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.779 178.111 177.300 0.053 0.000 1.147 237 P CA 1.023 64.136 63.100 0.023 0.000 0.790 237 P CB 0.085 31.805 31.700 0.034 0.000 0.780 238 N N -0.963 117.768 118.700 0.052 0.000 2.461 238 N HA 0.007 4.747 4.740 -0.000 0.000 0.188 238 N C 1.340 176.970 175.510 0.200 0.000 1.134 238 N CA 1.110 54.246 53.050 0.143 0.000 0.878 238 N CB -0.699 37.905 38.487 0.194 0.000 0.972 238 N HN 0.213 nan 8.380 nan 0.000 0.456 239 G N 0.014 108.833 108.800 0.033 0.000 2.213 239 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.226 239 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.226 239 G C 0.037 174.688 174.900 -0.415 0.000 0.992 239 G CA 0.241 45.353 45.100 0.019 0.000 0.632 239 G HN 0.789 nan 8.290 nan 0.000 0.511 240 S N 0.351 115.478 115.700 -0.955 0.000 2.562 240 S HA 0.626 5.096 4.470 -0.000 0.000 0.281 240 S C 0.141 174.387 174.600 -0.589 0.000 1.333 240 S CA -0.188 57.183 58.200 -1.381 0.000 1.052 240 S CB 1.400 63.854 63.200 -1.242 0.000 0.884 240 S HN 0.657 nan 8.310 nan 0.000 0.506 241 I N 2.581 122.876 120.570 -0.459 0.000 2.362 241 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 241 I C -0.170 175.911 176.117 -0.060 0.000 0.994 241 I CA -0.393 60.812 61.300 -0.158 0.000 1.158 241 I CB 1.793 39.756 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.077 119.649 114.554 0.029 0.000 2.770 242 T HA 0.171 4.521 4.350 -0.000 0.000 0.283 242 T C -0.555 174.197 174.700 0.086 0.000 0.988 242 T CA -0.431 61.702 62.100 0.056 0.000 0.957 242 T CB 0.946 69.882 68.868 0.113 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.750 124.955 121.300 -0.159 0.000 2.216 243 W HA 0.224 4.884 4.660 -0.000 0.000 0.326 243 W C -1.319 174.967 176.519 -0.389 0.000 1.319 243 W CA -0.759 56.495 57.345 -0.151 0.000 1.213 243 W CB 0.480 29.874 29.460 -0.111 0.000 1.171 243 W HN 0.869 nan 8.180 nan 0.000 0.557 244 W N 4.794 125.604 121.300 -0.816 0.000 1.832 244 W HA 0.284 4.944 4.660 -0.000 0.000 0.297 244 W C 0.692 176.771 176.519 -0.733 0.000 0.891 244 W CA -0.345 56.587 57.345 -0.689 0.000 2.000 244 W CB 0.331 29.325 29.460 -0.776 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.500 108.677 108.800 -1.039 0.000 2.736 245 G HA2 0.655 4.615 3.960 -0.000 0.000 0.229 245 G HA3 0.655 4.615 3.960 -0.000 0.000 0.229 245 G C -0.264 174.747 174.900 0.184 0.000 1.380 245 G CA -0.393 44.468 45.100 -0.398 0.000 1.040 245 G HN 0.073 nan 8.290 nan 0.000 0.568 246 A N -0.497 122.557 122.820 0.390 0.000 2.351 246 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 246 A C 0.152 177.961 177.584 0.375 0.000 1.087 246 A CA -0.509 51.714 52.037 0.309 0.000 0.798 246 A CB 0.059 19.163 19.000 0.174 0.000 1.033 246 A HN 0.501 nan 8.150 nan 0.000 0.488 247 N N 0.983 119.781 118.700 0.163 0.000 2.468 247 N HA 0.241 4.981 4.740 -0.000 0.000 0.265 247 N C -0.488 174.973 175.510 -0.081 0.000 1.199 247 N CA 0.142 53.202 53.050 0.017 0.000 0.928 247 N CB 0.449 38.907 38.487 -0.049 0.000 1.059 247 N HN 0.396 nan 8.380 nan 0.000 0.467 248 I N 1.743 122.188 120.570 -0.209 0.000 2.359 248 I HA 0.179 4.348 4.170 -0.000 0.000 0.294 248 I C 0.599 176.574 176.117 -0.235 0.000 0.987 248 I CA -0.894 60.258 61.300 -0.248 0.000 1.225 248 I CB 0.970 38.759 38.000 -0.352 0.000 1.366 248 I HN 0.526 nan 8.210 nan 0.000 0.466 249 D N 5.289 125.577 120.400 -0.187 0.000 2.466 249 D HA 0.219 4.859 4.640 -0.000 0.000 0.262 249 D C 1.146 177.355 176.300 -0.152 0.000 1.177 249 D CA -0.682 53.222 54.000 -0.160 0.000 1.035 249 D CB 0.766 41.491 40.800 -0.126 0.000 1.105 249 D HN 0.560 nan 8.370 nan 0.000 0.551 250 K N -1.040 119.285 120.400 -0.126 0.000 2.189 250 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 250 K C 0.127 176.667 176.600 -0.100 0.000 1.046 250 K CA 1.133 57.355 56.287 -0.109 0.000 0.928 250 K CB -1.200 31.248 32.500 -0.087 0.000 0.720 250 K HN 0.404 nan 8.250 nan 0.000 0.458 251 T N 4.340 118.836 114.554 -0.098 0.000 2.817 251 T HA 0.176 4.526 4.350 -0.000 0.000 0.295 251 T C -2.457 172.184 174.700 -0.097 0.000 0.958 251 T CA -1.270 60.779 62.100 -0.086 0.000 1.157 251 T CB 1.069 69.889 68.868 -0.081 0.000 0.898 251 T HN 0.196 nan 8.240 nan 0.000 0.536 252 P HA 0.484 nan 4.420 nan 0.000 0.292 252 P C -0.758 176.516 177.300 -0.043 0.000 1.287 252 P CA -0.587 62.472 63.100 -0.068 0.000 0.800 252 P CB 0.473 32.145 31.700 -0.047 0.000 0.945 253 I N 1.869 122.421 120.570 -0.030 0.000 2.378 253 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 253 I C 0.558 176.751 176.117 0.126 0.000 0.992 253 I CA -1.072 60.245 61.300 0.027 0.000 1.154 253 I CB 1.658 39.627 38.000 -0.053 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.448 254 A N 4.196 127.089 122.820 0.123 0.000 2.546 254 A HA 0.420 4.740 4.320 -0.000 0.000 0.243 254 A C 0.420 178.103 177.584 0.164 0.000 1.063 254 A CA 0.072 52.190 52.037 0.134 0.000 0.757 254 A CB -0.337 18.735 19.000 0.122 0.000 0.991 254 A HN 0.753 nan 8.150 nan 0.000 0.503 255 T N 1.916 116.544 114.554 0.122 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.291 174.506 174.700 0.162 0.000 0.988 255 T CA -0.947 61.201 62.100 0.079 0.000 0.957 255 T CB 1.094 69.908 68.868 -0.091 0.000 0.930 255 T HN 0.674 nan 8.240 nan 0.000 0.443 256 R N 1.556 122.137 120.500 0.135 0.000 2.867 256 R HA 0.925 5.265 4.340 -0.000 0.000 0.268 256 R C -0.056 176.295 176.300 0.084 0.000 1.014 256 R CA -0.771 55.390 56.100 0.101 0.000 0.946 256 R CB 2.103 32.465 30.300 0.104 0.000 1.208 256 R HN 1.205 nan 8.270 nan 0.000 0.477 257 G N 0.935 109.799 108.800 0.106 0.000 2.347 257 G HA2 0.017 3.977 3.960 -0.000 0.000 0.321 257 G HA3 0.017 3.977 3.960 -0.000 0.000 0.321 257 G C -1.891 173.131 174.900 0.203 0.000 1.412 257 G CA -0.993 44.191 45.100 0.140 0.000 0.990 257 G HN 0.383 nan 8.290 nan 0.000 0.637 258 N N -0.569 118.192 118.700 0.102 0.000 2.346 258 N HA 0.737 5.477 4.740 -0.000 0.000 0.289 258 N C -0.023 175.512 175.510 0.041 0.000 1.027 258 N CA 0.311 53.375 53.050 0.023 0.000 0.864 258 N CB 2.172 40.650 38.487 -0.015 0.000 1.370 258 N HN 1.093 nan 8.380 nan 0.000 0.481 259 G N -0.095 108.712 108.800 0.011 0.000 2.683 259 G HA2 0.492 4.452 3.960 -0.000 0.000 0.299 259 G HA3 0.492 4.452 3.960 -0.000 0.000 0.299 259 G C -0.835 174.079 174.900 0.025 0.000 1.432 259 G CA -0.571 44.549 45.100 0.034 0.000 0.978 259 G HN 0.442 nan 8.290 nan 0.000 0.513 260 S N 0.897 116.592 115.700 -0.007 0.000 2.509 260 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 260 S C -0.650 173.931 174.600 -0.031 0.000 1.118 260 S CA -0.800 57.363 58.200 -0.061 0.000 1.074 260 S CB 1.350 64.461 63.200 -0.149 0.000 1.038 260 S HN 1.312 nan 8.310 nan 0.000 0.498 261 Y N -0.917 119.258 120.300 -0.208 0.000 2.609 261 Y HA 0.815 5.365 4.550 -0.000 0.000 0.336 261 Y C -2.060 173.725 175.900 -0.191 0.000 1.129 261 Y CA -1.978 55.990 58.100 -0.220 0.000 1.040 261 Y CB 0.641 39.052 38.460 -0.080 0.000 1.310 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.389 122.387 119.950 0.080 0.000 2.422 262 F HA 0.538 5.065 4.527 -0.000 0.000 0.333 262 F C 0.912 176.776 175.800 0.107 0.000 1.095 262 F CA -1.113 56.883 58.000 -0.007 0.000 1.038 262 F CB 1.434 40.440 39.000 0.009 0.000 1.156 262 F HN 0.590 nan 8.300 nan 0.000 0.483 263 I N 0.781 121.482 120.570 0.218 0.000 2.296 263 I HA -0.075 4.095 4.170 -0.000 0.000 0.242 263 I C 1.108 177.301 176.117 0.128 0.000 1.087 263 I CA 0.651 62.062 61.300 0.185 0.000 1.393 263 I CB -0.103 37.947 38.000 0.084 0.000 1.093 263 I HN 0.481 nan 8.210 nan 0.000 0.421 264 K N 0.000 120.437 120.400 0.062 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.293 56.287 0.010 0.000 0.838 264 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543