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_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 2.627 123.190 120.570 -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 -0.790 60.494 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 5.989 126.348 120.400 -0.068 0.000 2.299 4 K HA 0.372 4.692 4.320 -0.000 0.000 0.268 4 K C -0.834 175.485 176.600 -0.469 0.000 1.075 4 K CA -0.383 55.773 56.287 -0.218 0.000 0.936 4 K CB 0.924 33.377 32.500 -0.078 0.000 1.228 4 K HN 0.589 nan 8.250 nan 0.000 0.454 5 N N 1.905 120.302 118.700 -0.505 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 -0.688 0.000 1.119 5 N CA -0.218 52.512 53.050 -0.534 0.000 0.983 5 N CB 0.697 38.634 38.487 -0.917 0.000 1.139 5 N HN 0.346 nan 8.380 nan 0.000 0.465 6 F N -0.865 119.150 119.950 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 0.149 39.163 39.000 0.024 0.000 1.098 6 F HN 0.257 nan 8.300 nan 0.000 0.803 7 T N 2.868 117.391 114.554 -0.052 0.000 4.508 7 T HA 0.271 4.620 4.350 -0.000 0.000 0.232 7 T C -0.926 173.265 174.700 -0.848 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 -0.123 175.678 175.800 0.001 0.000 1.088 8 F CA -1.882 55.959 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 0.995 121.130 119.950 0.308 0.000 2.484 9 F HA 0.265 4.791 4.527 -0.000 0.000 0.360 9 F C 0.517 176.532 175.800 0.359 0.000 1.101 9 F CA -0.146 58.010 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 5.575 121.550 115.700 0.458 0.000 2.434 10 S HA 0.179 4.649 4.470 -0.000 0.000 0.318 10 S C -1.680 172.988 174.600 0.113 0.000 1.062 10 S CA -1.161 57.172 58.200 0.223 0.000 1.116 10 S CB 1.242 64.525 63.200 0.138 0.000 0.977 10 S HN 0.409 nan 8.310 nan 0.000 0.480 11 P HA -0.062 nan 4.420 nan 0.000 0.215 11 P C 0.677 177.974 177.300 -0.006 0.000 1.157 11 P CA 1.078 64.194 63.100 0.027 0.000 0.868 11 P CB 0.147 31.862 31.700 0.025 0.000 0.788 12 N N -1.338 117.348 118.700 -0.023 0.000 2.268 12 N HA 0.060 4.800 4.740 -0.000 0.000 0.204 12 N C -0.212 175.285 175.510 -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 -0.694 115.002 115.700 -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 1.383 59.590 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 -4.140 110.392 114.554 -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 0.313 62.379 62.100 -0.057 0.000 0.867 14 T CB 0.097 68.931 68.868 -0.057 0.000 1.261 14 T HN 0.138 nan 8.240 nan 0.000 0.537 15 E N 1.749 121.802 120.200 -0.245 0.000 2.033 15 E HA 0.053 4.403 4.350 -0.000 0.000 0.199 15 E C -0.390 175.735 176.600 -0.792 0.000 1.011 15 E CA 1.471 57.503 56.400 -0.614 0.000 0.815 15 E CB -0.225 28.984 29.700 -0.819 0.000 0.755 15 E HN 0.643 nan 8.360 nan 0.000 0.451 16 F N 0.537 120.511 119.950 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 -2.716 55.305 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 -0.176 nan 8.300 nan 0.000 0.526 17 P HA 0.187 nan 4.420 nan 0.000 0.287 17 P C -0.542 176.964 177.300 0.345 0.000 1.281 17 P CA -0.316 62.919 63.100 0.224 0.000 0.781 17 P CB 2.009 33.794 31.700 0.142 0.000 0.903 18 V N 4.152 124.239 119.914 0.289 0.000 2.364 18 V HA 0.643 4.763 4.120 -0.000 0.000 0.272 18 V C 0.480 176.613 176.094 0.065 0.000 1.036 18 V CA -0.115 62.322 62.300 0.228 0.000 0.880 18 V CB 0.575 32.504 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 1.058 175.917 174.900 -0.067 0.000 1.211 19 G CA 0.177 45.263 45.100 -0.023 0.000 0.950 19 G HN 1.166 nan 8.290 nan 0.000 0.504 20 S N 0.140 115.829 115.700 -0.019 0.000 2.382 20 S HA -0.189 4.280 4.470 -0.000 0.000 0.228 20 S C 1.960 176.546 174.600 -0.022 0.000 1.027 20 S CA 1.591 59.792 58.200 0.002 0.000 0.991 20 S CB -0.391 62.833 63.200 0.040 0.000 0.823 20 S HN 0.733 nan 8.310 nan 0.000 0.469 21 N N 2.808 121.484 118.700 -0.041 0.000 2.250 21 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 21 N C 1.163 176.594 175.510 -0.133 0.000 1.017 21 N CA 1.537 54.562 53.050 -0.042 0.000 0.866 21 N CB -1.237 37.240 38.487 -0.016 0.000 0.985 21 N HN 0.635 nan 8.380 nan 0.000 0.429 22 N N 0.641 119.184 118.700 -0.260 0.000 2.142 22 N HA -0.107 4.632 4.740 -0.000 0.000 0.186 22 N C 0.894 176.144 175.510 -0.434 0.000 1.023 22 N CA 1.358 54.111 53.050 -0.496 0.000 0.852 22 N CB -0.104 37.796 38.487 -0.979 0.000 0.998 22 N HN 0.171 nan 8.380 nan 0.000 0.424 23 D N -0.189 119.985 120.400 -0.377 0.000 2.149 23 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 23 D C 2.092 178.057 176.300 -0.559 0.000 0.972 23 D CA 0.712 54.390 54.000 -0.537 0.000 0.835 23 D CB -0.542 40.008 40.800 -0.417 0.000 0.966 23 D HN 0.293 nan 8.370 nan 0.000 0.476 24 G N 0.672 109.351 108.800 -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 0.770 45.861 45.100 -0.015 0.000 0.771 24 G HN 0.256 nan 8.290 nan 0.000 0.551 25 K N -0.443 119.897 120.400 -0.100 0.000 2.057 25 K HA 0.016 4.336 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 0.994 57.231 56.287 -0.083 0.000 0.935 25 K CB -0.293 32.168 32.500 -0.066 0.000 0.715 25 K HN 0.286 nan 8.250 nan 0.000 0.439 26 L N 0.370 121.467 121.223 -0.210 0.000 2.012 26 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 26 L C 1.958 178.751 176.870 -0.128 0.000 1.073 26 L CA 1.811 56.517 54.840 -0.224 0.000 0.748 26 L CB -0.601 41.237 42.059 -0.369 0.000 0.891 26 L HN 0.121 nan 8.230 nan 0.000 0.431 27 Y N -0.648 119.617 120.300 -0.058 0.000 2.224 27 Y HA -0.177 4.373 4.550 -0.000 0.000 0.289 27 Y C 2.543 178.406 175.900 -0.061 0.000 1.146 27 Y CA 1.465 59.533 58.100 -0.054 0.000 1.182 27 Y CB -0.891 37.545 38.460 -0.041 0.000 0.983 27 Y HN 0.224 nan 8.280 nan 0.000 0.524 28 M N -1.119 118.517 119.600 0.059 0.000 2.086 28 M HA -0.260 4.220 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 57.116 55.300 -0.028 0.000 1.116 28 M CB -0.408 32.118 32.600 -0.123 0.000 1.348 28 M HN 0.241 nan 8.290 nan 0.000 0.407 29 M N -0.246 119.340 119.600 -0.024 0.000 2.229 29 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 29 M C 1.963 178.259 176.300 -0.007 0.000 1.063 29 M CA 1.356 56.644 55.300 -0.019 0.000 1.114 29 M CB -0.361 32.226 32.600 -0.022 0.000 1.387 29 M HN 0.247 nan 8.290 nan 0.000 0.420 30 L N -1.177 120.052 121.223 0.010 0.000 2.027 30 L HA -0.166 4.174 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 1.434 56.284 54.840 0.016 0.000 0.745 30 L CB -0.804 41.284 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 68.646 68.868 -0.016 0.000 0.905 31 T HN 0.591 nan 8.240 nan 0.000 0.490 32 G N 2.528 111.317 108.800 -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 -0.199 174.685 174.900 -0.028 0.000 1.117 32 G CA 0.365 45.453 45.100 -0.021 0.000 1.051 32 G HN 0.805 nan 8.290 nan 0.000 0.510 33 M N -0.926 118.647 119.600 -0.045 0.000 2.644 33 M HA 0.869 5.349 4.480 -0.000 0.000 0.304 33 M C -0.362 175.877 176.300 -0.102 0.000 1.215 33 M CA -1.033 54.231 55.300 -0.059 0.000 0.871 33 M CB 2.034 34.597 32.600 -0.060 0.000 1.740 33 M HN 0.138 nan 8.290 nan 0.000 0.464 34 D N 0.427 120.775 120.400 -0.087 0.000 2.616 34 D HA 0.261 4.901 4.640 -0.000 0.000 0.260 34 D C -0.122 176.090 176.300 -0.147 0.000 1.158 34 D CA -0.423 53.514 54.000 -0.104 0.000 1.085 34 D CB 0.187 40.999 40.800 0.020 0.000 1.222 34 D HN 0.720 nan 8.370 nan 0.000 0.626 35 Y N -1.044 119.280 120.300 0.040 0.000 2.529 35 Y HA 0.200 4.750 4.550 -0.000 0.000 0.290 35 Y C 1.950 177.884 175.900 0.057 0.000 1.177 35 Y CA 0.139 58.268 58.100 0.049 0.000 1.305 35 Y CB 0.077 38.563 38.460 0.043 0.000 1.047 35 Y HN 0.075 nan 8.280 nan 0.000 0.522 36 R N -1.358 119.234 120.500 0.153 0.000 2.308 36 R HA 0.124 4.463 4.340 -0.000 0.000 0.202 36 R C 0.640 176.994 176.300 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 30.889 30.300 0.097 0.000 1.026 36 R HN -0.000 nan 8.270 nan 0.000 0.512 37 T N 0.551 115.142 114.554 0.063 0.000 2.930 37 T HA 0.534 4.884 4.350 -0.000 0.000 0.290 37 T C -0.798 173.923 174.700 0.034 0.000 1.052 37 T CA -0.808 61.319 62.100 0.045 0.000 1.017 37 T CB 1.193 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 0.081 120.666 120.570 0.025 0.000 3.206 38 I HA 0.746 4.916 4.170 -0.000 0.000 0.313 38 I C -1.219 174.872 176.117 -0.044 0.000 1.103 38 I CA -1.387 59.909 61.300 -0.007 0.000 0.985 38 I CB 1.871 39.872 38.000 0.002 0.000 1.240 38 I HN 0.509 nan 8.210 nan 0.000 0.464 39 R N 2.765 123.211 120.500 -0.090 0.000 2.422 39 R HA 0.464 4.804 4.340 -0.000 0.000 0.307 39 R C -0.809 175.390 176.300 -0.168 0.000 1.004 39 R CA -0.522 55.516 56.100 -0.103 0.000 0.882 39 R CB 1.452 31.704 30.300 -0.080 0.000 1.164 39 R HN 0.679 nan 8.270 nan 0.000 0.489 40 R N 2.424 122.822 120.500 -0.171 0.000 2.621 40 R HA 0.464 4.804 4.340 -0.000 0.000 0.292 40 R C -1.247 174.897 176.300 -0.260 0.000 0.969 40 R CA -0.706 55.252 56.100 -0.236 0.000 0.887 40 R CB 1.755 31.941 30.300 -0.189 0.000 1.180 40 R HN 0.342 nan 8.270 nan 0.000 0.450 41 K N 2.491 122.664 120.400 -0.379 0.000 2.565 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 41 K C -1.620 174.560 176.600 -0.701 0.000 0.958 41 K CA -0.443 55.487 56.287 -0.596 0.000 0.806 41 K CB 1.410 33.365 32.500 -0.908 0.000 1.194 41 K HN 0.459 nan 8.250 nan 0.000 0.434 42 D N 4.961 125.081 120.400 -0.466 0.000 2.441 42 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 42 D C 0.255 176.391 176.300 -0.274 0.000 1.156 42 D CA -0.056 53.785 54.000 -0.266 0.000 0.896 42 D CB 0.356 41.109 40.800 -0.077 0.000 1.028 42 D HN 0.622 nan 8.370 nan 0.000 0.509 43 W N 1.837 123.145 121.300 0.014 0.000 2.388 43 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 43 W C 1.206 177.734 176.519 0.015 0.000 1.212 43 W CA 0.100 57.452 57.345 0.010 0.000 1.271 43 W CB 0.094 29.559 29.460 0.009 0.000 1.126 43 W HN 0.210 nan 8.180 nan 0.000 0.535 44 S N -0.954 114.873 115.700 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 1.700 64.975 63.200 0.125 0.000 1.016 44 S HN -0.038 nan 8.310 nan 0.000 0.485 45 S N 3.596 119.325 115.700 0.048 0.000 2.575 45 S HA 0.234 4.703 4.470 -0.000 0.000 0.295 45 S C -2.281 172.329 174.600 0.015 0.000 1.267 45 S CA -0.540 57.675 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 0.612 nan 8.310 nan 0.000 0.497 46 P HA 0.213 nan 4.420 nan 0.000 0.271 46 P C -0.868 176.374 177.300 -0.098 0.000 1.216 46 P CA -0.193 62.861 63.100 -0.075 0.000 0.776 46 P CB 0.362 31.934 31.700 -0.213 0.000 0.881 47 L N 3.603 124.769 121.223 -0.096 0.000 2.312 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 47 L C 0.641 177.451 176.870 -0.101 0.000 1.070 47 L CA -0.292 54.504 54.840 -0.075 0.000 0.805 47 L CB 0.567 42.602 42.059 -0.041 0.000 1.174 47 L HN 0.290 nan 8.230 nan 0.000 0.434 48 N N 2.060 120.712 118.700 -0.081 0.000 2.501 48 N HA 0.306 5.046 4.740 -0.000 0.000 0.245 48 N C -1.039 174.441 175.510 -0.051 0.000 0.974 48 N CA -0.319 52.684 53.050 -0.078 0.000 0.941 48 N CB 1.871 40.312 38.487 -0.076 0.000 1.122 48 N HN 0.506 nan 8.380 nan 0.000 0.507 49 T N 1.032 115.559 114.554 -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 -0.300 61.783 62.100 -0.029 0.000 0.958 49 T CB 1.558 70.413 68.868 -0.022 0.000 0.944 49 T HN 0.711 nan 8.240 nan 0.000 0.442 50 A N 3.330 126.138 122.820 -0.021 0.000 5.584 50 A HA -0.193 4.127 4.320 -0.000 0.000 0.303 50 A C 0.555 178.126 177.584 -0.020 0.000 1.923 50 A CA 0.636 52.663 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 4.613 4.340 -0.000 0.000 0.233 51 L C 0.048 176.910 176.870 -0.014 0.000 1.358 51 L CA -0.025 54.806 54.840 -0.015 0.000 1.233 51 L CB -0.942 41.113 42.059 -0.008 0.000 1.594 51 L HN 0.478 nan 8.230 nan 0.000 0.439 52 N N -0.051 118.636 118.700 -0.023 0.000 2.308 52 N HA 0.341 5.081 4.740 -0.000 0.000 0.283 52 N C -1.543 173.934 175.510 -0.054 0.000 1.105 52 N CA -0.363 52.673 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 1.655 121.525 119.914 -0.074 0.000 2.407 53 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 53 V C -0.649 175.317 176.094 -0.213 0.000 1.018 53 V CA -0.430 61.763 62.300 -0.179 0.000 0.842 53 V CB 1.501 33.171 31.823 -0.254 0.000 0.996 53 V HN 0.649 nan 8.190 nan 0.000 0.426 54 Q N 5.543 125.223 119.800 -0.199 0.000 2.314 54 Q HA 0.372 4.712 4.340 -0.000 0.000 0.259 54 Q C -1.671 174.226 176.000 -0.172 0.000 0.951 54 Q CA -0.647 55.092 55.803 -0.107 0.000 0.909 54 Q CB 1.126 29.845 28.738 -0.032 0.000 1.236 54 Q HN 0.814 nan 8.270 nan 0.000 0.444 55 Y N 3.423 123.763 120.300 0.066 0.000 2.627 55 Y HA 0.024 4.574 4.550 -0.000 0.000 0.347 55 Y C 1.773 177.710 175.900 0.060 0.000 1.099 55 Y CA 0.004 58.146 58.100 0.070 0.000 1.408 55 Y CB 0.594 39.109 38.460 0.092 0.000 1.247 55 Y HN 0.764 nan 8.280 nan 0.000 0.506 56 T N -1.158 113.480 114.554 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 1.725 63.891 62.100 0.110 0.000 1.162 56 T CB -0.147 68.766 68.868 0.076 0.000 0.863 56 T HN 0.422 nan 8.240 nan 0.000 0.424 57 N N 0.820 119.626 118.700 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 1.535 40.158 38.487 0.227 0.000 1.450 57 N HN 0.279 nan 8.380 nan 0.000 0.560 58 T N 1.272 115.938 114.554 0.186 0.000 2.937 58 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 58 T C -0.699 173.964 174.700 -0.061 0.000 0.991 58 T CA -0.437 61.682 62.100 0.031 0.000 0.990 58 T CB 1.005 69.870 68.868 -0.005 0.000 0.991 58 T HN 0.245 nan 8.240 nan 0.000 0.440 59 S N 3.143 118.818 115.700 -0.041 0.000 2.508 59 S HA 0.673 5.143 4.470 -0.000 0.000 0.284 59 S C -0.200 174.136 174.600 -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 2.993 123.043 120.570 -0.867 0.000 2.533 60 I HA 0.434 4.604 4.170 -0.000 0.000 0.290 60 I C -1.013 174.513 176.117 -0.985 0.000 1.056 60 I CA -0.576 60.146 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 5.743 126.048 120.570 -0.441 0.000 2.388 61 I HA 0.511 4.680 4.170 -0.000 0.000 0.281 61 I C 0.106 176.166 176.117 -0.095 0.000 1.046 61 I CA -0.264 60.922 61.300 -0.190 0.000 1.187 61 I CB 1.144 39.118 38.000 -0.043 0.000 1.351 61 I HN 0.569 nan 8.210 nan 0.000 0.472 62 A N 4.250 127.083 122.820 0.022 0.000 2.287 62 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 62 A C 0.953 178.630 177.584 0.156 0.000 1.220 62 A CA -0.074 52.042 52.037 0.131 0.000 0.835 62 A CB 0.804 19.965 19.000 0.269 0.000 1.180 62 A HN 1.054 nan 8.150 nan 0.000 0.500 63 G N 1.422 110.269 108.800 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 1.525 176.440 174.900 0.025 0.000 1.036 63 G CA 1.089 46.207 45.100 0.030 0.000 0.824 63 G HN 2.775 nan 8.290 nan 0.000 0.504 64 G N -1.716 107.101 108.800 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 0.402 175.428 174.900 0.210 0.000 0.983 64 G CA 0.830 45.997 45.100 0.113 0.000 0.676 64 G HN 1.064 nan 8.290 nan 0.000 0.528 65 R N -0.376 120.239 120.500 0.192 0.000 2.265 65 R HA 0.432 4.772 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 0.824 31.265 30.300 0.235 0.000 1.139 65 R HN 0.293 nan 8.270 nan 0.000 0.457 66 Y N 4.839 125.191 120.300 0.087 0.000 2.316 66 Y HA 0.370 4.920 4.550 -0.000 0.000 0.331 66 Y C -0.704 175.262 175.900 0.109 0.000 1.083 66 Y CA -0.609 57.474 58.100 -0.029 0.000 1.206 66 Y CB 0.462 38.863 38.460 -0.099 0.000 1.195 66 Y HN 0.538 nan 8.280 nan 0.000 0.497 67 F N 2.147 121.674 119.950 -0.706 0.000 2.641 67 F HA 0.622 5.149 4.527 -0.000 0.000 0.308 67 F C -1.604 173.810 175.800 -0.643 0.000 1.105 67 F CA -1.272 56.407 58.000 -0.535 0.000 0.964 67 F CB 1.304 40.152 39.000 -0.254 0.000 1.294 67 F HN 0.366 nan 8.300 nan 0.000 0.442 68 E N 2.951 123.023 120.200 -0.214 0.000 2.183 68 E HA 0.552 4.902 4.350 -0.000 0.000 0.271 68 E C -1.318 175.291 176.600 0.016 0.000 0.919 68 E CA -0.948 55.366 56.400 -0.143 0.000 0.781 68 E CB 2.593 32.257 29.700 -0.060 0.000 1.140 68 E HN 0.631 nan 8.360 nan 0.000 0.402 69 L N 4.540 125.772 121.223 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 -0.410 54.469 54.840 0.065 0.000 0.842 69 L CB 0.077 42.152 42.059 0.027 0.000 1.224 69 L HN 0.361 nan 8.230 nan 0.000 0.430 70 L N 4.355 125.632 121.223 0.089 0.000 2.297 70 L HA 0.364 4.704 4.340 -0.000 0.000 0.277 70 L C 0.040 176.962 176.870 0.087 0.000 1.040 70 L CA -0.545 54.347 54.840 0.086 0.000 0.867 70 L CB 0.553 42.648 42.059 0.060 0.000 1.244 70 L HN 0.639 nan 8.230 nan 0.000 0.433 71 N N 0.939 119.701 118.700 0.103 0.000 2.735 71 N HA -0.228 4.511 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 0.648 53.751 53.050 0.089 0.000 0.703 71 N CB -0.854 37.668 38.487 0.059 0.000 1.005 71 N HN 0.624 nan 8.380 nan 0.000 0.550 72 E N 0.672 120.957 120.200 0.142 0.000 2.105 72 E HA 0.242 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 -0.211 56.280 56.400 0.152 0.000 0.843 72 E CB 0.477 30.272 29.700 0.158 0.000 1.067 72 E HN 0.189 nan 8.360 nan 0.000 0.398 73 T N 3.360 117.987 114.554 0.121 0.000 2.845 73 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 73 T C -0.727 174.038 174.700 0.109 0.000 0.980 73 T CA -0.698 61.457 62.100 0.092 0.000 1.071 73 T CB 1.381 70.276 68.868 0.045 0.000 0.941 73 T HN 0.321 nan 8.240 nan 0.000 0.487 74 V N 2.640 122.622 119.914 0.114 0.000 2.444 74 V HA 0.727 4.847 4.120 -0.000 0.000 0.294 74 V C 0.038 176.171 176.094 0.064 0.000 1.022 74 V CA -0.942 61.426 62.300 0.114 0.000 0.850 74 V CB 0.964 32.899 31.823 0.187 0.000 0.992 74 V HN 1.174 nan 8.190 nan 0.000 0.426 75 A N 7.214 130.064 122.820 0.051 0.000 2.498 75 A HA 0.643 4.963 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 0.121 52.177 52.037 0.032 0.000 0.766 75 A CB 0.079 19.096 19.000 0.029 0.000 1.003 75 A HN 0.908 nan 8.150 nan 0.000 0.497 76 L N 0.961 122.194 121.223 0.015 0.000 2.303 76 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 76 L C 0.342 177.218 176.870 0.011 0.000 1.011 76 L CA -0.795 54.052 54.840 0.011 0.000 0.818 76 L CB 1.731 43.786 42.059 -0.007 0.000 1.326 76 L HN 0.758 nan 8.230 nan 0.000 0.435 77 K N 0.313 120.720 120.400 0.013 0.000 2.183 77 K HA 0.446 4.766 4.320 -0.000 0.000 0.274 77 K C -0.035 176.568 176.600 0.006 0.000 1.009 77 K CA -0.490 55.805 56.287 0.014 0.000 0.888 77 K CB 1.385 33.900 32.500 0.025 0.000 1.078 77 K HN 0.765 nan 8.250 nan 0.000 0.459 78 G N 3.059 111.862 108.800 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 -0.311 174.590 174.900 0.001 0.000 1.288 78 G CA -0.059 45.042 45.100 0.001 0.000 0.887 78 G HN 1.006 nan 8.290 nan 0.000 0.524 79 D N 0.147 120.546 120.400 -0.003 0.000 2.751 79 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 79 D C 0.329 176.630 176.300 0.001 0.000 1.149 79 D CA 1.573 55.572 54.000 -0.003 0.000 0.682 79 D CB -1.036 39.764 40.800 -0.000 0.000 1.068 79 D HN 0.361 nan 8.370 nan 0.000 0.429 80 S N -0.871 114.829 115.700 0.000 0.000 2.632 80 S HA 0.534 5.004 4.470 -0.000 0.000 0.289 80 S C 0.065 174.661 174.600 -0.007 0.000 1.115 80 S CA -0.752 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 -0.077 175.979 176.094 -0.065 0.000 1.074 81 V CA -0.622 61.639 62.300 -0.065 0.000 0.909 81 V CB -0.286 31.510 31.823 -0.045 0.000 1.090 81 V HN 0.677 nan 8.190 nan 0.000 0.486 82 N N 4.051 122.682 118.700 -0.115 0.000 2.422 82 N HA 0.273 5.013 4.740 -0.000 0.000 0.264 82 N C -0.951 174.448 175.510 -0.185 0.000 1.063 82 N CA -0.161 52.859 53.050 -0.049 0.000 0.959 82 N CB 1.288 39.759 38.487 -0.027 0.000 1.087 82 N HN 0.534 nan 8.380 nan 0.000 0.483 83 Y N 2.691 122.968 120.300 -0.040 0.000 2.504 83 Y HA 0.266 4.816 4.550 -0.000 0.000 0.339 83 Y C 0.536 176.307 175.900 -0.215 0.000 0.974 83 Y CA -0.865 57.155 58.100 -0.133 0.000 1.232 83 Y CB 0.534 38.975 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 -0.012 175.751 176.117 -0.591 0.000 1.079 84 I CA -0.284 60.788 61.300 -0.379 0.000 1.387 84 I CB -0.482 37.218 38.000 -0.501 0.000 1.404 84 I HN 0.572 nan 8.210 nan 0.000 0.522 85 H N 3.629 122.665 119.070 -0.056 0.000 2.529 85 H HA 0.686 5.242 4.556 -0.000 0.000 0.348 85 H C -0.071 175.431 175.328 0.291 0.000 1.152 85 H CA -0.632 55.484 56.048 0.113 0.000 1.202 85 H CB 1.831 31.645 29.762 0.087 0.000 1.562 85 H HN 0.752 nan 8.280 nan 0.000 0.515 86 A N 2.986 126.096 122.820 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 51.337 52.037 0.317 0.000 0.917 86 A CB -0.065 19.151 19.000 0.359 0.000 1.162 86 A HN 0.729 nan 8.150 nan 0.000 0.535 87 N N 2.780 121.516 118.700 0.060 0.000 2.444 87 N HA 0.430 5.170 4.740 -0.000 0.000 0.262 87 N C -1.066 174.410 175.510 -0.056 0.000 0.974 87 N CA -0.027 53.035 53.050 0.020 0.000 0.933 87 N CB 1.683 40.181 38.487 0.018 0.000 1.137 87 N HN 0.552 nan 8.380 nan 0.000 0.498 88 I N 1.047 121.600 120.570 -0.029 0.000 2.355 88 I HA 0.188 4.358 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 60.699 61.300 -0.048 0.000 1.163 88 I CB 1.331 39.324 38.000 -0.012 0.000 1.316 88 I HN 0.248 nan 8.210 nan 0.000 0.454 89 D N 6.331 126.711 120.400 -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 1.385 42.171 40.800 -0.023 0.000 1.111 89 D HN 0.397 nan 8.370 nan 0.000 0.544 90 L N 2.032 123.250 121.223 -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 1.544 56.383 54.840 -0.000 0.000 0.769 90 L CB -0.599 41.465 42.059 0.009 0.000 0.908 90 L HN 0.509 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 0.276 29.003 28.738 -0.019 0.000 1.613 92 Q HN 0.434 nan 8.270 nan 0.000 0.572 93 T N 0.419 114.970 114.554 -0.005 0.000 2.803 93 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 93 T C 1.545 176.245 174.700 -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 1.281 124.099 122.820 -0.003 0.000 1.872 94 A HA 0.085 4.405 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 0.873 52.908 52.037 -0.003 0.000 0.614 94 A CB 0.014 19.013 19.000 -0.002 0.000 0.826 94 A HN 0.552 nan 8.150 nan 0.000 0.442 95 N N -0.651 118.037 118.700 -0.018 0.000 2.690 95 N HA 0.255 4.995 4.740 -0.000 0.000 0.255 95 N C -2.572 172.908 175.510 -0.051 0.000 1.195 95 N CA -0.878 52.152 53.050 -0.034 0.000 0.790 95 N CB 1.726 40.195 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 0.491 177.712 177.300 -0.131 0.000 1.152 96 P CA 0.719 63.774 63.100 -0.074 0.000 0.826 96 P CB 0.571 32.239 31.700 -0.055 0.000 0.790 97 V N 0.922 120.707 119.914 -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 -0.229 61.855 62.300 -0.360 0.000 0.938 97 V CB 0.961 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 5.400 120.996 115.700 -0.173 0.000 2.549 98 S HA 0.813 5.283 4.470 -0.000 0.000 0.280 98 S C -1.106 173.482 174.600 -0.020 0.000 1.109 98 S CA -0.886 57.269 58.200 -0.075 0.000 0.905 98 S CB 1.647 64.824 63.200 -0.038 0.000 1.081 98 S HN 0.427 nan 8.310 nan 0.000 0.477 99 L N 2.285 123.532 121.223 0.040 0.000 2.334 99 L HA 0.826 5.166 4.340 -0.000 0.000 0.272 99 L C -0.156 176.787 176.870 0.121 0.000 1.020 99 L CA -0.583 54.332 54.840 0.124 0.000 0.812 99 L CB 2.080 44.245 42.059 0.176 0.000 1.264 99 L HN 1.027 nan 8.230 nan 0.000 0.439 100 S N 0.776 116.569 115.700 0.155 0.000 2.566 100 S HA 0.737 5.207 4.470 -0.000 0.000 0.273 100 S C -0.854 173.841 174.600 0.159 0.000 1.157 100 S CA -0.823 57.456 58.200 0.131 0.000 0.938 100 S CB 1.788 65.047 63.200 0.098 0.000 1.087 100 S HN 0.720 nan 8.310 nan 0.000 0.474 101 A N 2.687 125.579 122.820 0.121 0.000 2.269 101 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 101 A C 0.082 177.747 177.584 0.135 0.000 1.266 101 A CA -0.449 51.655 52.037 0.112 0.000 0.894 101 A CB 0.138 19.181 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 0.994 177.724 176.600 0.217 0.000 0.944 102 E CA -0.082 56.430 56.400 0.186 0.000 0.815 102 E CB 1.453 31.248 29.700 0.159 0.000 1.252 102 E HN 0.712 nan 8.360 nan 0.000 0.418 103 T N -1.490 113.143 114.554 0.133 0.000 2.777 103 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 103 T C 0.756 175.524 174.700 0.114 0.000 1.040 103 T CA 0.717 62.891 62.100 0.124 0.000 1.141 103 T CB 0.061 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 -0.688 176.573 177.584 -0.539 0.000 1.143 104 A CA -0.879 50.853 52.037 -0.508 0.000 0.728 104 A CB 0.880 19.705 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 0.014 4.754 4.740 -0.000 0.000 0.273 105 N C -0.674 174.838 175.510 0.004 0.000 1.210 105 N CA 0.072 52.993 53.050 -0.216 0.000 0.992 105 N CB -0.256 38.121 38.487 -0.183 0.000 1.355 105 N HN 0.476 nan 8.380 nan 0.000 0.495 106 N N 1.430 120.188 118.700 0.097 0.000 2.575 106 N HA 0.019 4.758 4.740 -0.000 0.000 0.275 106 N C -0.590 174.896 175.510 -0.041 0.000 1.202 106 N CA -0.020 52.970 53.050 -0.101 0.000 0.945 106 N CB 0.215 38.535 38.487 -0.278 0.000 1.247 106 N HN 0.231 nan 8.380 nan 0.000 0.510 107 S N 1.533 117.308 115.700 0.125 0.000 2.488 107 S HA 0.018 4.487 4.470 -0.000 0.000 0.278 107 S C 1.441 176.081 174.600 0.065 0.000 1.259 107 S CA -0.525 57.757 58.200 0.137 0.000 1.061 107 S CB 0.544 63.839 63.200 0.158 0.000 0.910 107 S HN 0.552 nan 8.310 nan 0.000 0.491 108 N N 2.699 121.431 118.700 0.053 0.000 2.387 108 N HA 0.146 4.886 4.740 -0.000 0.000 0.176 108 N C 1.057 176.591 175.510 0.039 0.000 1.022 108 N CA 0.635 53.700 53.050 0.026 0.000 0.883 108 N CB -0.603 37.884 38.487 -0.001 0.000 1.019 108 N HN 0.758 nan 8.380 nan 0.000 0.435 109 G N -0.188 108.656 108.800 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 -0.429 174.465 174.900 -0.010 0.000 1.062 109 G CA 0.195 45.359 45.100 0.107 0.000 0.815 109 G HN 0.352 nan 8.290 nan 0.000 0.497 110 V N 0.970 120.842 119.914 -0.069 0.000 2.529 110 V HA 0.150 4.270 4.120 -0.000 0.000 0.292 110 V C 0.918 176.719 176.094 -0.489 0.000 1.028 110 V CA -0.020 62.169 62.300 -0.186 0.000 1.074 110 V CB 1.492 33.256 31.823 -0.099 0.000 0.958 110 V HN 0.422 nan 8.190 nan 0.000 0.481 111 D N 5.057 125.077 120.400 -0.633 0.000 2.455 111 D HA 0.080 4.720 4.640 -0.000 0.000 0.234 111 D C 1.227 177.259 176.300 -0.448 0.000 1.224 111 D CA -0.124 53.282 54.000 -0.990 0.000 0.999 111 D CB 0.491 40.957 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 -0.128 4.042 4.170 -0.000 0.000 0.251 112 I C 1.550 177.676 176.117 0.015 0.000 1.139 112 I CA 0.397 61.661 61.300 -0.059 0.000 1.438 112 I CB -0.159 37.857 38.000 0.028 0.000 1.085 112 I HN 0.019 nan 8.210 nan 0.000 0.427 113 N N 1.815 120.572 118.700 0.095 0.000 2.216 113 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 113 N C 1.426 176.966 175.510 0.051 0.000 1.017 113 N CA 1.320 54.434 53.050 0.106 0.000 0.861 113 N CB -0.369 38.228 38.487 0.183 0.000 0.986 113 N HN 0.571 nan 8.380 nan 0.000 0.428 114 N N -0.095 118.623 118.700 0.030 0.000 2.436 114 N HA 0.041 4.781 4.740 -0.000 0.000 0.178 114 N C 1.162 176.667 175.510 -0.008 0.000 1.026 114 N CA 0.500 53.559 53.050 0.015 0.000 0.880 114 N CB 0.540 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 0.542 4.502 3.960 -0.000 0.000 0.232 115 G HA3 0.542 4.502 3.960 -0.000 0.000 0.232 115 G C -0.490 174.384 174.900 -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 -1.877 113.800 115.700 -0.040 0.000 2.738 116 S HA 0.863 5.332 4.470 -0.000 0.000 0.284 116 S C 0.420 174.993 174.600 -0.045 0.000 1.146 116 S CA 0.440 58.620 58.200 -0.033 0.000 0.997 116 S CB 1.176 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 -0.794 107.986 108.800 -0.035 0.000 2.462 117 G HA2 0.027 3.987 3.960 -0.000 0.000 0.685 117 G HA3 0.027 3.987 3.960 -0.000 0.000 0.685 117 G C -1.585 173.298 174.900 -0.030 0.000 1.295 117 G CA -0.743 44.336 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 0.360 176.449 176.094 -0.008 0.000 1.023 118 V CA -0.635 61.656 62.300 -0.016 0.000 0.857 118 V CB 1.282 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 6.437 127.668 121.223 0.014 0.000 2.290 119 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 119 L C -0.066 176.846 176.870 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 42.606 42.059 0.099 0.000 1.162 119 L HN 0.571 nan 8.230 nan 0.000 0.435 120 K N 4.489 124.937 120.400 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 -0.789 55.565 56.287 0.112 0.000 0.811 120 K CB 2.553 35.056 32.500 0.005 0.000 1.120 120 K HN 0.437 nan 8.250 nan 0.000 0.428 121 V N 3.485 123.587 119.914 0.313 0.000 2.697 121 V HA 0.153 4.273 4.120 -0.000 0.000 0.300 121 V C -1.091 175.181 176.094 0.298 0.000 1.115 121 V CA -0.830 61.651 62.300 0.302 0.000 0.912 121 V CB 1.388 33.344 31.823 0.222 0.000 1.024 121 V HN 1.052 nan 8.190 nan 0.000 0.431 122 C N 7.004 126.372 119.300 0.114 0.000 2.593 122 C HA 0.557 5.017 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 0.419 59.289 59.018 -0.246 0.000 2.007 122 C CB -0.349 27.164 27.740 -0.379 0.000 2.614 122 C HN 0.978 nan 8.230 nan 0.000 0.585 123 F N 1.357 121.247 119.950 -0.101 0.000 2.784 123 F HA 0.505 5.031 4.527 -0.000 0.000 0.316 123 F C 0.089 175.854 175.800 -0.057 0.000 1.026 123 F CA -0.297 57.663 58.000 -0.067 0.000 1.188 123 F CB -0.077 38.876 39.000 -0.078 0.000 0.999 123 F HN 0.360 nan 8.300 nan 0.000 0.605 124 D N 0.854 120.913 120.400 -0.568 0.000 2.819 124 D HA 0.521 5.160 4.640 -0.000 0.000 0.232 124 D C -1.215 174.880 176.300 -0.342 0.000 1.160 124 D CA -0.313 53.491 54.000 -0.325 0.000 0.858 124 D CB 2.765 43.433 40.800 -0.220 0.000 1.610 124 D HN 0.129 nan 8.370 nan 0.000 0.481 125 I N 2.323 122.737 120.570 -0.260 0.000 2.390 125 I HA 0.288 4.458 4.170 -0.000 0.000 0.283 125 I C -0.465 175.492 176.117 -0.265 0.000 1.016 125 I CA -0.840 60.237 61.300 -0.372 0.000 1.151 125 I CB 1.786 39.535 38.000 -0.418 0.000 1.293 125 I HN -0.019 nan 8.210 nan 0.000 0.458 126 V N 5.179 124.944 119.914 -0.247 0.000 2.333 126 V HA 0.295 4.415 4.120 -0.000 0.000 0.274 126 V C 0.292 176.295 176.094 -0.151 0.000 1.028 126 V CA -0.373 61.831 62.300 -0.160 0.000 0.851 126 V CB 1.316 33.070 31.823 -0.115 0.000 1.000 126 V HN 0.687 nan 8.190 nan 0.000 0.456 127 T N 4.175 118.655 114.554 -0.123 0.000 2.743 127 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 127 T C 0.395 175.056 174.700 -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 -0.097 114.427 114.554 -0.049 0.000 2.940 128 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 128 T C 0.354 175.039 174.700 -0.025 0.000 1.045 128 T CA -0.864 61.215 62.100 -0.036 0.000 1.018 128 T CB 1.698 70.548 68.868 -0.031 0.000 1.151 128 T HN 0.557 nan 8.240 nan 0.000 0.529 129 S N -0.345 115.343 115.700 -0.020 0.000 2.786 129 S HA 0.691 5.161 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 -0.292 57.899 58.200 -0.015 0.000 0.925 129 S CB 0.524 63.715 63.200 -0.015 0.000 1.325 129 S HN 1.084 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 0.042 4.001 3.960 -0.000 0.000 0.216 130 G HA3 0.042 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 1.279 46.375 45.100 -0.006 0.000 0.793 130 G HN 0.891 nan 8.290 nan 0.000 0.537 131 T N -2.310 112.238 114.554 -0.009 0.000 2.904 131 T HA 0.477 4.827 4.350 -0.000 0.000 0.243 131 T C 1.375 176.067 174.700 -0.013 0.000 1.024 131 T CA 1.110 63.204 62.100 -0.010 0.000 1.158 131 T CB 0.205 69.067 68.868 -0.009 0.000 0.867 131 T HN 0.395 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 -0.451 44.636 45.100 -0.022 0.000 0.801 132 G HN 0.342 nan 8.290 nan 0.000 0.605 133 V N 1.199 121.092 119.914 -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 0.475 62.750 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 0.158 114.689 114.554 -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 0.592 62.671 62.100 -0.034 0.000 1.155 134 T CB 0.234 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 0.082 115.754 115.700 -0.048 0.000 2.556 135 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 135 S C -1.306 173.254 174.600 -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 65.263 63.200 -0.045 0.000 1.114 135 S HN 0.265 nan 8.310 nan 0.000 0.468 136 T N 1.889 116.407 114.554 -0.061 0.000 2.879 136 T HA 0.577 4.927 4.350 -0.000 0.000 0.290 136 T C -1.098 173.567 174.700 -0.058 0.000 0.993 136 T CA -0.705 61.354 62.100 -0.068 0.000 0.975 136 T CB 1.381 70.214 68.868 -0.059 0.000 0.981 136 T HN 0.719 nan 8.240 nan 0.000 0.439 137 K N 4.147 124.502 120.400 -0.075 0.000 2.502 137 K HA 0.510 4.830 4.320 -0.000 0.000 0.254 137 K C -2.932 173.632 176.600 -0.059 0.000 0.947 137 K CA -2.223 54.027 56.287 -0.061 0.000 0.834 137 K CB 1.533 33.993 32.500 -0.067 0.000 1.112 137 K HN 0.237 nan 8.250 nan 0.000 0.427 138 P HA 0.172 nan 4.420 nan 0.000 0.281 138 P C -0.151 177.145 177.300 -0.006 0.000 1.249 138 P CA -0.643 62.454 63.100 -0.005 0.000 0.810 138 P CB 0.611 32.326 31.700 0.025 0.000 1.008 139 I N 1.669 122.243 120.570 0.008 0.000 2.692 139 I HA 0.016 4.186 4.170 -0.000 0.000 0.284 139 I C 1.037 177.167 176.117 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 7.238 127.163 119.914 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 4.090 123.888 119.800 -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 3.701 119.395 115.700 -0.010 0.000 2.592 143 S HA 0.219 4.689 4.470 -0.000 0.000 0.305 143 S C 0.606 175.200 174.600 -0.009 0.000 1.118 143 S CA -0.759 57.434 58.200 -0.013 0.000 1.075 143 S CB 0.105 63.296 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 -0.007 174.689 174.700 -0.006 0.000 0.923 144 T CA -0.030 62.067 62.100 -0.005 0.000 1.112 144 T CB -0.142 68.725 68.868 -0.002 0.000 0.884 144 T HN 0.335 nan 8.240 nan 0.000 0.525 145 L N 2.374 123.594 121.223 -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 -0.462 119.935 120.400 -0.004 0.000 2.355 146 D HA 0.044 4.684 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 0.832 54.830 54.000 -0.003 0.000 0.920 146 D CB 0.810 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 -0.590 115.107 115.700 -0.006 0.000 2.547 147 S HA 0.624 5.094 4.470 -0.000 0.000 0.281 147 S C -1.044 173.550 174.600 -0.009 0.000 1.118 147 S CA -0.700 57.495 58.200 -0.008 0.000 0.947 147 S CB 0.743 63.938 63.200 -0.008 0.000 1.053 147 S HN 0.100 nan 8.310 nan 0.000 0.482 148 I N 3.164 123.728 120.570 -0.011 0.000 2.433 148 I HA 0.378 4.548 4.170 -0.000 0.000 0.292 148 I C -0.313 175.796 176.117 -0.013 0.000 1.001 148 I CA -0.469 60.824 61.300 -0.012 0.000 1.119 148 I CB 2.288 40.280 38.000 -0.012 0.000 1.289 148 I HN 0.507 nan 8.210 nan 0.000 0.438 149 S N 5.248 120.941 115.700 -0.013 0.000 2.328 149 S HA 0.339 4.809 4.470 -0.000 0.000 0.204 149 S C -0.400 174.191 174.600 -0.014 0.000 1.475 149 S CA -0.379 57.813 58.200 -0.014 0.000 1.148 149 S CB 0.917 64.109 63.200 -0.013 0.000 1.077 149 S HN 0.366 nan 8.310 nan 0.000 0.479 150 V N 2.799 122.705 119.914 -0.014 0.000 2.850 150 V HA 0.454 4.574 4.120 -0.000 0.000 0.315 150 V C 0.206 176.291 176.094 -0.015 0.000 1.064 150 V CA -0.611 61.681 62.300 -0.014 0.000 0.979 150 V CB 1.849 33.663 31.823 -0.014 0.000 1.039 150 V HN 0.653 nan 8.190 nan 0.000 0.452 151 N N 2.096 120.788 118.700 -0.014 0.000 2.322 151 N HA 0.137 4.877 4.740 -0.000 0.000 0.186 151 N C -0.483 175.019 175.510 -0.014 0.000 1.037 151 N CA 0.643 53.684 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 -0.822 175.470 176.300 -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 43.532 40.800 -0.011 0.000 1.431 152 D HN -0.096 nan 8.370 nan 0.000 0.483 153 M N 0.517 120.110 119.600 -0.012 0.000 2.421 153 M HA 0.473 4.953 4.480 -0.000 0.000 0.287 153 M C -1.836 174.458 176.300 -0.010 0.000 1.183 153 M CA -0.241 55.052 55.300 -0.011 0.000 0.916 153 M CB 2.366 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 -1.119 173.575 174.700 -0.009 0.000 0.993 154 T CA -0.514 61.581 62.100 -0.009 0.000 0.979 154 T CB 1.431 70.294 68.868 -0.008 0.000 0.967 154 T HN 0.428 nan 8.240 nan 0.000 0.441 155 V N 3.274 123.183 119.914 -0.008 0.000 2.435 155 V HA 0.389 4.508 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 -0.502 61.793 62.300 -0.008 0.000 0.881 155 V CB 1.726 33.544 31.823 -0.007 0.000 0.983 155 V HN 1.055 nan 8.190 nan 0.000 0.445 156 S N 2.326 118.021 115.700 -0.008 0.000 2.503 156 S HA 0.208 4.678 4.470 -0.000 0.000 0.215 156 S C 1.070 175.666 174.600 -0.006 0.000 1.003 156 S CA 0.415 58.611 58.200 -0.007 0.000 0.910 156 S CB 0.527 63.721 63.200 -0.009 0.000 0.790 156 S HN 0.862 nan 8.310 nan 0.000 0.514 157 G N 0.796 109.592 108.800 -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 -0.512 174.386 174.900 -0.003 0.000 2.030 157 G CA -0.172 44.925 45.100 -0.004 0.000 0.731 157 G HN 0.429 nan 8.290 nan 0.000 0.795 158 S N -1.034 114.664 115.700 -0.002 0.000 2.550 158 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 158 S C -1.350 173.249 174.600 -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 65.027 63.200 0.001 0.000 1.119 158 S HN 0.383 nan 8.310 nan 0.000 0.465 159 I N 1.912 122.481 120.570 -0.002 0.000 2.354 159 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 159 I C -0.732 175.384 176.117 -0.001 0.000 0.989 159 I CA -0.501 60.797 61.300 -0.003 0.000 1.188 159 I CB 1.454 39.451 38.000 -0.005 0.000 1.342 159 I HN 0.519 nan 8.210 nan 0.000 0.457 160 D N 6.593 126.992 120.400 -0.001 0.000 2.313 160 D HA 0.391 5.031 4.640 -0.000 0.000 0.239 160 D C -0.565 175.733 176.300 -0.002 0.000 1.142 160 D CA -0.218 53.782 54.000 0.001 0.000 0.847 160 D CB 1.053 41.855 40.800 0.003 0.000 1.082 160 D HN 0.284 nan 8.370 nan 0.000 0.480 161 V N 1.997 121.909 119.914 -0.003 0.000 2.769 161 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 161 V C -2.426 173.663 176.094 -0.007 0.000 1.058 161 V CA -2.332 59.964 62.300 -0.008 0.000 0.952 161 V CB 1.309 33.126 31.823 -0.011 0.000 1.019 161 V HN 0.406 nan 8.190 nan 0.000 0.445 162 P HA 0.283 nan 4.420 nan 0.000 0.265 162 P C -0.621 176.671 177.300 -0.014 0.000 1.222 162 P CA 0.104 63.198 63.100 -0.011 0.000 0.767 162 P CB 0.630 32.320 31.700 -0.017 0.000 0.801 163 V N 5.115 125.031 119.914 0.003 0.000 2.394 163 V HA 0.324 4.444 4.120 -0.000 0.000 0.282 163 V C 0.115 176.233 176.094 0.039 0.000 1.031 163 V CA -0.325 61.984 62.300 0.015 0.000 0.881 163 V CB 1.301 33.139 31.823 0.025 0.000 0.982 163 V HN 0.406 nan 8.190 nan 0.000 0.451 164 Q N 2.418 122.254 119.800 0.060 0.000 2.340 164 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 164 Q C -0.248 175.962 176.000 0.349 0.000 1.031 164 Q CA -0.399 55.500 55.803 0.160 0.000 0.804 164 Q CB 2.330 31.114 28.738 0.076 0.000 1.286 164 Q HN 0.958 nan 8.270 nan 0.000 0.448 165 T N -0.314 114.423 114.554 0.305 0.000 2.856 165 T HA 0.833 5.182 4.350 -0.000 0.000 0.283 165 T C -1.038 173.680 174.700 0.031 0.000 1.008 165 T CA -0.849 61.374 62.100 0.204 0.000 0.997 165 T CB 1.205 70.134 68.868 0.102 0.000 0.992 165 T HN 0.395 nan 8.240 nan 0.000 0.454 166 L N 1.519 122.609 121.223 -0.221 0.000 2.482 166 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 166 L C -0.964 175.763 176.870 -0.237 0.000 0.957 166 L CA -0.215 54.387 54.840 -0.396 0.000 0.836 166 L CB 2.640 44.059 42.059 -1.068 0.000 1.324 166 L HN 0.919 nan 8.230 nan 0.000 0.406 167 T N 3.907 118.380 114.554 -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 1.053 69.907 68.868 -0.024 0.000 0.972 167 T HN 0.300 nan 8.240 nan 0.000 0.460 168 V N 3.901 123.796 119.914 -0.032 0.000 2.370 168 V HA 0.281 4.401 4.120 -0.000 0.000 0.279 168 V C 0.299 176.419 176.094 0.042 0.000 1.029 168 V CA -0.791 61.510 62.300 0.002 0.000 0.870 168 V CB 1.418 33.238 31.823 -0.004 0.000 0.984 168 V HN 0.726 nan 8.190 nan 0.000 0.451 169 E N 3.975 124.206 120.200 0.051 0.000 1.856 169 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 169 E C 1.219 177.866 176.600 0.078 0.000 1.137 169 E CA -0.009 56.429 56.400 0.063 0.000 1.007 169 E CB 1.089 30.818 29.700 0.049 0.000 1.117 169 E HN 0.772 nan 8.360 nan 0.000 0.438 170 A N 2.472 125.344 122.820 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 18.676 19.000 0.111 0.000 0.816 170 A HN 0.717 nan 8.150 nan 0.000 0.453 171 G N -3.157 105.685 108.800 0.069 0.000 2.479 171 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 171 G HA3 0.220 4.180 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 1.013 nan 8.290 nan 0.000 0.582 172 N N -1.494 117.185 118.700 -0.034 0.000 2.857 172 N HA -0.056 4.684 4.740 -0.000 0.000 0.242 172 N C 1.616 177.068 175.510 -0.097 0.000 0.983 172 N CA 3.378 56.370 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 2.576 nan 8.380 nan 0.000 0.593 173 G N -1.756 107.018 108.800 -0.044 0.000 2.147 173 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.128 173 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.128 173 G C -0.579 174.331 174.900 0.017 0.000 1.026 173 G CA -0.113 44.975 45.100 -0.020 0.000 0.693 173 G HN 0.378 nan 8.290 nan 0.000 0.499 174 L N 0.759 122.007 121.223 0.042 0.000 2.317 174 L HA 0.861 5.201 4.340 -0.000 0.000 0.281 174 L C -0.121 176.830 176.870 0.136 0.000 1.024 174 L CA -0.761 54.145 54.840 0.110 0.000 0.810 174 L CB 1.865 44.008 42.059 0.140 0.000 1.240 174 L HN 0.260 nan 8.230 nan 0.000 0.427 175 Q N 4.352 124.266 119.800 0.190 0.000 2.337 175 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 175 Q C -1.999 174.123 176.000 0.204 0.000 1.043 175 Q CA -0.655 55.263 55.803 0.191 0.000 0.794 175 Q CB 1.695 30.566 28.738 0.223 0.000 1.281 175 Q HN 0.720 nan 8.270 nan 0.000 0.446 176 L N 3.167 124.462 121.223 0.120 0.000 2.343 176 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 176 L C -0.496 176.401 176.870 0.044 0.000 0.996 176 L CA -0.694 54.159 54.840 0.022 0.000 0.831 176 L CB 1.958 43.993 42.059 -0.039 0.000 1.232 176 L HN 0.487 nan 8.230 nan 0.000 0.413 177 Q N 4.420 124.268 119.800 0.081 0.000 2.465 177 Q HA 0.413 4.753 4.340 -0.000 0.000 0.237 177 Q C -1.212 174.808 176.000 0.034 0.000 1.051 177 Q CA -0.671 55.199 55.803 0.110 0.000 0.874 177 Q CB 1.215 30.144 28.738 0.318 0.000 1.207 177 Q HN 0.517 nan 8.270 nan 0.000 0.508 178 L N 2.398 123.618 121.223 -0.005 0.000 2.312 178 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 178 L C 0.263 177.226 176.870 0.156 0.000 1.070 178 L CA 0.071 54.950 54.840 0.064 0.000 0.805 178 L CB 1.679 43.761 42.059 0.040 0.000 1.174 178 L HN 0.348 nan 8.230 nan 0.000 0.434 179 T N 2.679 117.341 114.554 0.180 0.000 2.963 179 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 179 T C -0.419 174.349 174.700 0.113 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 3.417 123.894 120.400 0.128 0.000 2.234 180 K HA 0.405 4.725 4.320 -0.000 0.000 0.277 180 K C -0.607 175.950 176.600 -0.071 0.000 1.038 180 K CA -0.631 55.604 56.287 -0.086 0.000 0.888 180 K CB 0.550 32.800 32.500 -0.416 0.000 1.091 180 K HN 0.384 nan 8.250 nan 0.000 0.467 181 K N 3.282 123.640 120.400 -0.070 0.000 2.345 181 K HA 0.142 4.462 4.320 -0.000 0.000 0.255 181 K C -0.331 176.240 176.600 -0.049 0.000 0.934 181 K CA -0.784 55.477 56.287 -0.043 0.000 0.801 181 K CB 1.405 33.893 32.500 -0.020 0.000 1.137 181 K HN 0.819 nan 8.250 nan 0.000 0.424 182 N N 2.443 121.116 118.700 -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 1.166 54.189 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 -1.894 116.751 118.700 -0.092 0.000 2.741 183 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 183 N C -0.044 175.406 175.510 -0.100 0.000 1.115 183 N CA 1.453 54.429 53.050 -0.122 0.000 0.724 183 N CB -0.954 37.475 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 -0.079 0.000 3.093 184 D HA 0.171 4.811 4.640 -0.000 0.000 0.206 184 D C -0.033 176.272 176.300 0.009 0.000 1.512 184 D CA -0.156 53.829 54.000 -0.024 0.000 1.420 184 D CB 0.102 40.889 40.800 -0.022 0.000 1.166 184 D HN 0.083 nan 8.370 nan 0.000 0.285 185 L N 2.357 123.602 121.223 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 54.741 54.840 -0.021 0.000 0.845 185 L CB 1.192 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 6.824 126.495 119.914 -0.404 0.000 2.531 186 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 186 V C -0.105 175.812 176.094 -0.294 0.000 1.034 186 V CA -0.529 61.535 62.300 -0.394 0.000 0.865 186 V CB 1.625 33.090 31.823 -0.596 0.000 0.995 186 V HN 0.576 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 -0.454 175.648 176.117 -0.024 0.000 1.001 187 I CA -0.717 60.546 61.300 -0.061 0.000 1.193 187 I CB 1.818 39.788 38.000 -0.049 0.000 1.345 187 I HN 0.320 nan 8.210 nan 0.000 0.461 188 V N 6.966 126.857 119.914 -0.040 0.000 2.407 188 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 188 V C 0.188 176.108 176.094 -0.291 0.000 1.037 188 V CA -0.696 61.525 62.300 -0.132 0.000 0.900 188 V CB 1.257 32.991 31.823 -0.149 0.000 0.983 188 V HN 0.665 nan 8.190 nan 0.000 0.459 189 R N 3.636 123.967 120.500 -0.281 0.000 2.338 189 R HA 0.558 4.898 4.340 -0.000 0.000 0.317 189 R C -1.219 174.726 176.300 -0.590 0.000 0.968 189 R CA -0.368 55.501 56.100 -0.386 0.000 0.849 189 R CB 1.360 31.518 30.300 -0.236 0.000 1.128 189 R HN 0.544 nan 8.270 nan 0.000 0.448 190 F N 3.327 123.017 119.950 -0.434 0.000 2.410 190 F HA 0.382 4.909 4.527 -0.000 0.000 0.348 190 F C -0.024 175.443 175.800 -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 39.522 39.000 -0.016 0.000 1.129 190 F HN 0.295 nan 8.300 nan 0.000 0.516 191 F N 0.495 120.599 119.950 0.258 0.000 2.626 191 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 191 F C 0.478 176.359 175.800 0.135 0.000 1.088 191 F CA -0.984 57.113 58.000 0.162 0.000 0.949 191 F CB 1.629 40.688 39.000 0.098 0.000 1.322 191 F HN 0.733 nan 8.300 nan 0.000 0.461 192 G N 0.667 109.656 108.800 0.315 0.000 2.627 192 G HA2 0.147 4.106 3.960 -0.000 0.000 0.214 192 G HA3 0.147 4.106 3.960 -0.000 0.000 0.214 192 G C -1.290 173.686 174.900 0.126 0.000 1.331 192 G CA -0.673 44.533 45.100 0.176 0.000 0.891 192 G HN 0.878 nan 8.290 nan 0.000 0.539 193 S N -0.400 115.342 115.700 0.070 0.000 2.789 193 S HA 0.544 5.014 4.470 -0.000 0.000 0.286 193 S C 0.067 174.657 174.600 -0.017 0.000 1.153 193 S CA -0.334 57.889 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 3.759 123.640 119.914 -0.055 0.000 2.572 194 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 194 V C 0.452 176.430 176.094 -0.192 0.000 1.039 194 V CA -0.134 62.068 62.300 -0.163 0.000 1.055 194 V CB 0.836 32.475 31.823 -0.305 0.000 0.969 194 V HN 0.958 nan 8.190 nan 0.000 0.482 195 S N 2.504 118.073 115.700 -0.218 0.000 2.536 195 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 195 S C -0.587 173.867 174.600 -0.244 0.000 1.134 195 S CA -1.025 57.048 58.200 -0.211 0.000 0.897 195 S CB 1.249 64.365 63.200 -0.139 0.000 1.094 195 S HN 0.873 nan 8.310 nan 0.000 0.473 196 N N -0.263 118.284 118.700 -0.255 0.000 2.610 196 N HA -0.141 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 -1.246 37.123 38.487 -0.197 0.000 0.883 196 N HN 0.818 nan 8.380 nan 0.000 0.548 197 I N 0.087 120.391 120.570 -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 -0.352 60.617 61.300 -0.551 0.000 1.019 197 I CB 2.022 39.558 38.000 -0.773 0.000 1.282 197 I HN 0.226 nan 8.210 nan 0.000 0.432 198 Q N 4.408 123.913 119.800 -0.491 0.000 2.297 198 Q HA 0.510 4.850 4.340 -0.000 0.000 0.268 198 Q C -1.039 174.986 176.000 0.041 0.000 1.045 198 Q CA -1.174 54.424 55.803 -0.342 0.000 0.861 198 Q CB 1.894 30.180 28.738 -0.754 0.000 1.344 198 Q HN 0.504 nan 8.270 nan 0.000 0.452 199 K N -0.272 120.214 120.400 0.145 0.000 2.412 199 K HA 0.327 4.647 4.320 -0.000 0.000 0.281 199 K C 0.568 177.075 176.600 -0.156 0.000 1.027 199 K CA 0.471 56.817 56.287 0.098 0.000 0.989 199 K CB 0.245 32.811 32.500 0.110 0.000 0.935 199 K HN 0.826 nan 8.250 nan 0.000 0.475 200 G N 2.230 110.521 108.800 -0.847 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 -0.701 173.934 174.900 -0.442 0.000 0.977 200 G CA -0.025 44.327 45.100 -1.246 0.000 0.641 200 G HN 0.683 nan 8.290 nan 0.000 0.533 201 W N 0.899 121.995 121.300 -0.340 0.000 2.313 201 W HA 0.670 5.330 4.660 -0.000 0.000 0.328 201 W C 0.641 177.094 176.519 -0.110 0.000 1.197 201 W CA -0.713 56.535 57.345 -0.163 0.000 1.235 201 W CB 0.460 29.852 29.460 -0.113 0.000 1.158 201 W HN 0.209 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 52.961 53.050 0.078 0.000 0.928 202 N CB 0.426 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 1.502 121.156 119.600 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 0.791 nan 8.290 nan 0.000 0.467 204 S N 2.456 118.222 115.700 0.111 0.000 2.368 204 S HA -0.047 4.423 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 0.856 59.124 58.200 0.114 0.000 0.999 204 S CB -0.592 62.644 63.200 0.059 0.000 0.844 204 S HN 0.814 nan 8.310 nan 0.000 0.459 205 G N 1.448 110.321 108.800 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 -0.216 174.805 174.900 0.201 0.000 1.521 205 G CA -0.090 45.085 45.100 0.125 0.000 1.068 205 G HN 0.420 nan 8.290 nan 0.000 0.564 206 T N -0.035 114.621 114.554 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 0.729 69.670 68.868 0.122 0.000 0.984 206 T HN 0.307 nan 8.240 nan 0.000 0.549 207 W N 1.036 122.353 121.300 0.030 0.000 2.436 207 W HA 0.494 5.154 4.660 -0.000 0.000 0.347 207 W C -0.385 176.154 176.519 0.034 0.000 1.136 207 W CA -1.216 56.152 57.345 0.037 0.000 1.286 207 W CB 0.489 29.972 29.460 0.038 0.000 1.253 207 W HN 0.353 nan 8.180 nan 0.000 0.617 208 V N 3.303 123.338 119.914 0.202 0.000 2.572 208 V HA -0.056 4.064 4.120 -0.000 0.000 0.291 208 V C -0.069 176.141 176.094 0.194 0.000 1.039 208 V CA -0.358 62.026 62.300 0.139 0.000 1.055 208 V CB -0.191 31.685 31.823 0.088 0.000 0.969 208 V HN 0.353 nan 8.190 nan 0.000 0.482 209 D N 3.122 123.621 120.400 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 -0.124 53.988 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 1.724 122.340 120.500 0.192 0.000 2.119 210 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 210 R C -0.846 175.553 176.300 0.166 0.000 1.146 210 R CA 1.446 57.645 56.100 0.164 0.000 0.962 210 R CB -0.758 29.615 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 0.223 211 P C 0.280 177.578 177.300 -0.004 0.000 1.151 211 P CA 1.182 64.331 63.100 0.082 0.000 0.787 211 P CB 0.083 31.826 31.700 0.072 0.000 0.788 212 F N -1.169 118.840 119.950 0.098 0.000 2.727 212 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 212 F C 1.198 177.106 175.800 0.180 0.000 1.097 212 F CA -0.335 57.746 58.000 0.135 0.000 1.330 212 F CB 0.060 39.136 39.000 0.126 0.000 1.084 212 F HN -0.386 nan 8.300 nan 0.000 0.578 213 R N 2.578 123.237 120.500 0.264 0.000 2.401 213 R HA 0.143 4.483 4.340 -0.000 0.000 0.299 213 R C -2.296 174.108 176.300 0.174 0.000 1.064 213 R CA -1.490 54.722 56.100 0.186 0.000 1.000 213 R CB -0.067 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 0.093 nan 4.420 nan 0.000 0.276 214 P C -0.218 177.142 177.300 0.101 0.000 1.261 214 P CA -0.253 62.952 63.100 0.174 0.000 0.800 214 P CB 0.945 32.718 31.700 0.121 0.000 1.066 215 A N 0.616 123.497 122.820 0.101 0.000 1.929 215 A HA 0.282 4.602 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 1.698 53.776 52.037 0.068 0.000 0.628 215 A CB -0.926 18.112 19.000 0.064 0.000 0.816 215 A HN 0.746 nan 8.150 nan 0.000 0.444 216 A N -1.532 121.316 122.820 0.046 0.000 2.430 216 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 216 A C -0.266 177.315 177.584 -0.005 0.000 1.124 216 A CA -0.224 51.826 52.037 0.022 0.000 0.766 216 A CB 0.812 19.827 19.000 0.025 0.000 1.328 216 A HN 0.914 nan 8.150 nan 0.000 0.424 217 V N 2.095 121.997 119.914 -0.019 0.000 2.434 217 V HA 0.154 4.274 4.120 -0.000 0.000 0.281 217 V C -0.520 175.539 176.094 -0.059 0.000 1.005 217 V CA 0.324 62.599 62.300 -0.041 0.000 1.089 217 V CB 0.167 31.975 31.823 -0.025 0.000 0.978 217 V HN 0.712 nan 8.190 nan 0.000 0.474 218 Q N 5.063 124.796 119.800 -0.111 0.000 2.303 218 Q HA 0.381 4.721 4.340 -0.000 0.000 0.257 218 Q C -0.165 175.786 176.000 -0.081 0.000 0.941 218 Q CA -0.097 55.630 55.803 -0.127 0.000 0.931 218 Q CB 1.619 30.188 28.738 -0.283 0.000 1.215 218 Q HN 0.774 nan 8.270 nan 0.000 0.437 219 S N 3.735 119.410 115.700 -0.041 0.000 2.411 219 S HA 0.370 4.840 4.470 -0.000 0.000 0.304 219 S C 0.182 174.796 174.600 0.024 0.000 1.098 219 S CA -0.489 57.731 58.200 0.034 0.000 1.068 219 S CB 0.048 63.189 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 -0.262 176.680 176.870 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 43.242 42.059 0.148 0.000 1.203 220 L HN 0.297 nan 8.230 nan 0.000 0.423 221 V N 2.658 122.555 119.914 -0.029 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 -0.166 61.987 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 2.349 110.401 108.800 -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 -1.352 172.862 174.900 -1.144 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 4.919 4.556 -0.000 0.000 0.362 223 H C -1.448 173.817 175.328 -0.105 0.000 1.167 223 H CA -0.582 55.284 56.048 -0.304 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 2.487 122.167 119.950 -0.450 0.000 2.421 224 F HA 0.359 4.886 4.527 -0.000 0.000 0.358 224 F C 1.092 176.691 175.800 -0.335 0.000 1.115 224 F CA -0.326 57.520 58.000 -0.257 0.000 1.160 224 F CB 0.803 39.708 39.000 -0.159 0.000 1.123 224 F HN 0.522 nan 8.300 nan 0.000 0.508 225 A N 2.954 125.829 122.820 0.091 0.000 2.566 225 A HA 0.386 4.706 4.320 -0.000 0.000 0.245 225 A C 1.376 179.030 177.584 0.116 0.000 1.056 225 A CA 0.611 52.731 52.037 0.138 0.000 0.757 225 A CB -0.796 18.289 19.000 0.141 0.000 0.979 225 A HN 1.585 nan 8.150 nan 0.000 0.508 226 G N 2.221 111.108 108.800 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 0.348 175.310 174.900 0.102 0.000 0.976 226 G CA 0.819 45.986 45.100 0.113 0.000 0.655 226 G HN 0.971 nan 8.290 nan 0.000 0.533 227 R N -0.617 119.951 120.500 0.112 0.000 2.939 227 R HA 0.556 4.896 4.340 -0.000 0.000 0.254 227 R C -0.024 176.388 176.300 0.187 0.000 1.123 227 R CA -0.231 55.922 56.100 0.087 0.000 1.020 227 R CB 0.662 30.977 30.300 0.024 0.000 1.206 227 R HN 0.165 nan 8.270 nan 0.000 0.491 228 D N -1.264 119.233 120.400 0.162 0.000 2.424 228 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 228 D C -0.196 176.229 176.300 0.208 0.000 1.150 228 D CA -0.228 53.902 54.000 0.216 0.000 0.831 228 D CB 0.322 41.197 40.800 0.125 0.000 0.981 228 D HN 0.448 nan 8.370 nan 0.000 0.500 229 T N -1.609 113.053 114.554 0.179 0.000 2.867 229 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 229 T C 0.239 175.155 174.700 0.361 0.000 1.000 229 T CA -0.671 61.560 62.100 0.218 0.000 1.042 229 T CB 1.908 70.846 68.868 0.117 0.000 0.973 229 T HN 0.114 nan 8.240 nan 0.000 0.465 230 S N 1.545 117.464 115.700 0.366 0.000 2.745 230 S HA 0.943 5.412 4.470 -0.000 0.000 0.306 230 S C -0.881 173.884 174.600 0.274 0.000 1.137 230 S CA -1.044 57.298 58.200 0.238 0.000 0.900 230 S CB 1.303 64.573 63.200 0.117 0.000 1.176 230 S HN 1.144 nan 8.310 nan 0.000 0.520 231 F N -1.805 118.011 119.950 -0.224 0.000 2.711 231 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 231 F C -1.010 174.596 175.800 -0.323 0.000 1.141 231 F CA -0.930 56.867 58.000 -0.339 0.000 0.941 231 F CB 1.396 40.029 39.000 -0.612 0.000 1.349 231 F HN 1.022 nan 8.300 nan 0.000 0.464 232 H N 1.496 120.354 119.070 -0.354 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 -0.916 54.959 56.048 -0.289 0.000 1.217 232 H CB 2.100 31.740 29.762 -0.204 0.000 1.776 232 H HN 1.065 nan 8.280 nan 0.000 0.533 233 I N 0.434 121.021 120.570 0.029 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 -0.840 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 0.331 nan 8.210 nan 0.000 0.446 234 D N 6.183 126.685 120.400 0.170 0.000 2.427 234 D HA 0.460 5.100 4.640 -0.000 0.000 0.226 234 D C -0.438 175.885 176.300 0.038 0.000 1.076 234 D CA 0.007 54.087 54.000 0.134 0.000 0.849 234 D CB 1.416 42.348 40.800 0.221 0.000 1.052 234 D HN 0.461 nan 8.370 nan 0.000 0.515 235 I N 3.256 123.799 120.570 -0.046 0.000 2.269 235 I HA 0.108 4.278 4.170 -0.000 0.000 0.293 235 I C 0.401 176.447 176.117 -0.118 0.000 1.106 235 I CA -0.593 60.637 61.300 -0.116 0.000 1.248 235 I CB -0.045 37.841 38.000 -0.189 0.000 1.444 235 I HN 0.175 nan 8.210 nan 0.000 0.497 236 N N 7.808 126.447 118.700 -0.102 0.000 2.415 236 N HA 0.080 4.820 4.740 -0.000 0.000 0.248 236 N C -1.647 173.829 175.510 -0.057 0.000 1.271 236 N CA -1.072 51.934 53.050 -0.073 0.000 0.913 236 N CB 0.517 38.956 38.487 -0.080 0.000 1.129 236 N HN 0.230 nan 8.380 nan 0.000 0.444 237 P HA -0.097 nan 4.420 nan 0.000 0.222 237 P C 0.779 178.110 177.300 0.053 0.000 1.147 237 P CA 1.026 64.140 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 -0.969 117.763 118.700 0.053 0.000 2.461 238 N HA 0.008 4.748 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 1.108 54.244 53.050 0.143 0.000 0.878 238 N CB -0.699 37.905 38.487 0.195 0.000 0.972 238 N HN 0.214 nan 8.380 nan 0.000 0.456 239 G N 0.015 108.834 108.800 0.033 0.000 2.213 239 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.226 239 G HA3 -0.293 3.667 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 0.352 115.478 115.700 -0.956 0.000 2.562 240 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 240 S C 0.142 174.389 174.600 -0.589 0.000 1.333 240 S CA -0.187 57.184 58.200 -1.381 0.000 1.052 240 S CB 1.396 63.851 63.200 -1.242 0.000 0.884 240 S HN 0.657 nan 8.310 nan 0.000 0.506 241 I N 2.586 122.881 120.570 -0.459 0.000 2.362 241 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 241 I C -0.169 175.912 176.117 -0.060 0.000 0.994 241 I CA -0.393 60.812 61.300 -0.158 0.000 1.158 241 I CB 1.790 39.753 38.000 -0.062 0.000 1.315 241 I HN 0.608 nan 8.210 nan 0.000 0.451 242 T N 5.078 119.650 114.554 0.029 0.000 2.770 242 T HA 0.170 4.520 4.350 -0.000 0.000 0.283 242 T C -0.554 174.197 174.700 0.085 0.000 0.988 242 T CA -0.431 61.702 62.100 0.056 0.000 0.957 242 T CB 0.946 69.881 68.868 0.113 0.000 0.930 242 T HN 0.479 nan 8.240 nan 0.000 0.443 243 W N 3.751 124.956 121.300 -0.159 0.000 2.216 243 W HA 0.224 4.884 4.660 -0.000 0.000 0.326 243 W C -1.318 174.968 176.519 -0.389 0.000 1.319 243 W CA -0.758 56.496 57.345 -0.151 0.000 1.213 243 W CB 0.479 29.872 29.460 -0.111 0.000 1.171 243 W HN 0.869 nan 8.180 nan 0.000 0.557 244 W N 4.793 125.603 121.300 -0.817 0.000 1.832 244 W HA 0.283 4.943 4.660 -0.000 0.000 0.297 244 W C 0.693 176.773 176.519 -0.733 0.000 0.891 244 W CA -0.343 56.588 57.345 -0.690 0.000 2.000 244 W CB 0.329 29.323 29.460 -0.777 0.000 1.081 244 W HN 0.423 nan 8.180 nan 0.000 0.499 245 G N 0.502 108.678 108.800 -1.039 0.000 2.736 245 G HA2 0.654 4.614 3.960 -0.000 0.000 0.229 245 G HA3 0.654 4.614 3.960 -0.000 0.000 0.229 245 G C -0.262 174.748 174.900 0.183 0.000 1.380 245 G CA -0.390 44.471 45.100 -0.398 0.000 1.040 245 G HN 0.073 nan 8.290 nan 0.000 0.568 246 A N -0.497 122.556 122.820 0.389 0.000 2.351 246 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 246 A C 0.151 177.960 177.584 0.375 0.000 1.087 246 A CA -0.510 51.713 52.037 0.309 0.000 0.798 246 A CB 0.060 19.164 19.000 0.174 0.000 1.033 246 A HN 0.501 nan 8.150 nan 0.000 0.488 247 N N 0.982 119.780 118.700 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 0.450 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 1.737 122.182 120.570 -0.209 0.000 2.359 248 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 248 I C 0.598 176.574 176.117 -0.235 0.000 0.987 248 I CA -0.893 60.258 61.300 -0.248 0.000 1.225 248 I CB 0.975 38.764 38.000 -0.352 0.000 1.366 248 I HN 0.526 nan 8.210 nan 0.000 0.466 249 D N 5.279 125.567 120.400 -0.187 0.000 2.466 249 D HA 0.220 4.860 4.640 -0.000 0.000 0.262 249 D C 1.145 177.353 176.300 -0.152 0.000 1.177 249 D CA -0.683 53.222 54.000 -0.159 0.000 1.035 249 D CB 0.767 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 0.128 176.668 176.600 -0.100 0.000 1.046 250 K CA 1.131 57.353 56.287 -0.109 0.000 0.928 250 K CB -1.198 31.249 32.500 -0.087 0.000 0.720 250 K HN 0.403 nan 8.250 nan 0.000 0.458 251 T N 4.341 118.836 114.554 -0.098 0.000 2.817 251 T HA 0.175 4.525 4.350 -0.000 0.000 0.295 251 T C -2.457 172.185 174.700 -0.097 0.000 0.958 251 T CA -1.268 60.780 62.100 -0.086 0.000 1.157 251 T CB 1.067 69.886 68.868 -0.081 0.000 0.898 251 T HN 0.196 nan 8.240 nan 0.000 0.536 252 P HA 0.485 nan 4.420 nan 0.000 0.292 252 P C -0.758 176.517 177.300 -0.043 0.000 1.287 252 P CA -0.588 62.472 63.100 -0.068 0.000 0.800 252 P CB 0.475 32.146 31.700 -0.047 0.000 0.945 253 I N 1.871 122.423 120.570 -0.030 0.000 2.378 253 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 253 I C 0.559 176.751 176.117 0.126 0.000 0.992 253 I CA -1.070 60.246 61.300 0.028 0.000 1.154 253 I CB 1.658 39.626 38.000 -0.053 0.000 1.315 253 I HN 0.281 nan 8.210 nan 0.000 0.448 254 A N 4.198 127.092 122.820 0.123 0.000 2.546 254 A HA 0.420 4.739 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 0.073 52.191 52.037 0.134 0.000 0.757 254 A CB -0.337 18.736 19.000 0.122 0.000 0.991 254 A HN 0.753 nan 8.150 nan 0.000 0.503 255 T N 1.915 116.542 114.554 0.122 0.000 2.770 255 T HA 0.748 5.098 4.350 -0.000 0.000 0.283 255 T C -0.292 174.506 174.700 0.162 0.000 0.988 255 T CA -0.947 61.201 62.100 0.080 0.000 0.957 255 T CB 1.095 69.909 68.868 -0.090 0.000 0.930 255 T HN 0.674 nan 8.240 nan 0.000 0.443 256 R N 1.554 122.136 120.500 0.136 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 -0.770 55.391 56.100 0.101 0.000 0.946 256 R CB 2.104 32.466 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 -1.891 173.130 174.900 0.202 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 0.101 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 0.310 53.374 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 1.092 nan 8.380 nan 0.000 0.481 259 G N -0.092 108.715 108.800 0.011 0.000 2.683 259 G HA2 0.491 4.451 3.960 -0.000 0.000 0.299 259 G HA3 0.491 4.451 3.960 -0.000 0.000 0.299 259 G C -0.833 174.082 174.900 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 0.900 116.596 115.700 -0.007 0.000 2.509 260 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 260 S C -0.649 173.932 174.600 -0.031 0.000 1.118 260 S CA -0.800 57.364 58.200 -0.061 0.000 1.074 260 S CB 1.348 64.459 63.200 -0.149 0.000 1.038 260 S HN 1.310 nan 8.310 nan 0.000 0.498 261 Y N -0.920 119.255 120.300 -0.208 0.000 2.638 261 Y HA 0.815 5.365 4.550 -0.000 0.000 0.335 261 Y C -2.058 173.727 175.900 -0.191 0.000 1.155 261 Y CA -1.978 55.989 58.100 -0.220 0.000 1.046 261 Y CB 0.640 39.051 38.460 -0.080 0.000 1.303 261 Y HN 0.480 nan 8.280 nan 0.000 0.460 262 F N 2.379 122.378 119.950 0.081 0.000 2.422 262 F HA 0.538 5.065 4.527 -0.000 0.000 0.333 262 F C 0.911 176.775 175.800 0.108 0.000 1.095 262 F CA -1.112 56.884 58.000 -0.007 0.000 1.038 262 F CB 1.434 40.439 39.000 0.009 0.000 1.156 262 F HN 0.590 nan 8.300 nan 0.000 0.483 263 I N 0.779 121.480 120.570 0.219 0.000 2.296 263 I HA -0.074 4.095 4.170 -0.000 0.000 0.242 263 I C 1.107 177.300 176.117 0.128 0.000 1.087 263 I CA 0.648 62.059 61.300 0.185 0.000 1.393 263 I CB -0.103 37.948 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