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_I 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 0.000 174.696 174.700 -0.007 0.000 1.109 2 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 I N 2.321 122.876 120.570 -0.026 0.000 2.330 3 I HA 0.401 4.571 4.170 0.001 0.000 0.289 3 I C 0.289 176.362 176.117 -0.074 0.000 1.001 3 I CA -0.752 60.523 61.300 -0.042 0.000 1.193 3 I CB 1.547 39.507 38.000 -0.066 0.000 1.345 3 I HN 0.448 nan 8.210 nan 0.000 0.461 4 K N 6.023 126.381 120.400 -0.070 0.000 2.268 4 K HA 0.331 4.652 4.320 0.001 0.000 0.276 4 K C -0.686 175.656 176.600 -0.430 0.000 1.080 4 K CA -0.398 55.761 56.287 -0.213 0.000 0.910 4 K CB 0.607 33.055 32.500 -0.087 0.000 1.163 4 K HN 0.557 nan 8.250 nan 0.000 0.465 5 N N 1.969 120.358 118.700 -0.518 0.000 2.518 5 N HA 0.246 4.986 4.740 0.001 0.000 0.283 5 N C -0.135 175.005 175.510 -0.618 0.000 1.119 5 N CA -0.213 52.511 53.050 -0.544 0.000 0.983 5 N CB 0.675 38.477 38.487 -1.142 0.000 1.139 5 N HN 0.380 nan 8.380 nan 0.000 0.465 6 F N -0.946 119.138 119.950 0.225 0.000 2.347 6 F HA 0.140 4.667 4.527 0.001 0.000 0.266 6 F C 1.283 177.113 175.800 0.049 0.000 0.884 6 F CA -0.242 57.844 58.000 0.144 0.000 1.123 6 F CB 0.154 39.190 39.000 0.058 0.000 1.098 6 F HN 0.267 nan 8.300 nan 0.000 0.803 7 T N 2.698 117.213 114.554 -0.064 0.000 4.320 7 T HA 0.259 4.610 4.350 0.001 0.000 0.221 7 T C -1.014 173.202 174.700 -0.807 0.000 0.896 7 T CA 0.556 62.426 62.100 -0.383 0.000 0.928 7 T CB -1.636 66.993 68.868 -0.398 0.000 1.369 7 T HN -0.095 nan 8.240 nan 0.000 0.836 8 F N 0.861 120.802 119.950 -0.016 0.000 2.608 8 F HA 0.488 5.015 4.527 0.001 0.000 0.309 8 F C -0.049 175.850 175.800 0.165 0.000 1.103 8 F CA -2.495 55.491 58.000 -0.023 0.000 0.954 8 F CB 1.201 39.976 39.000 -0.375 0.000 1.267 8 F HN 0.265 nan 8.300 nan 0.000 0.444 9 F N 0.280 120.392 119.950 0.270 0.000 2.450 9 F HA 0.653 5.180 4.527 0.001 0.000 0.339 9 F C -0.124 175.861 175.800 0.308 0.000 1.146 9 F CA -0.280 57.859 58.000 0.231 0.000 1.267 9 F CB 0.588 39.672 39.000 0.139 0.000 1.178 9 F HN 0.300 nan 8.300 nan 0.000 0.585 10 S N 4.656 120.472 115.700 0.193 0.000 2.566 10 S HA 0.309 4.779 4.470 0.001 0.000 0.324 10 S C -1.967 172.677 174.600 0.073 0.000 1.081 10 S CA -0.834 57.361 58.200 -0.007 0.000 1.105 10 S CB 1.534 64.732 63.200 -0.003 0.000 0.981 10 S HN 0.562 nan 8.310 nan 0.000 0.464 11 P HA 0.014 nan 4.420 nan 0.000 0.217 11 P C 0.667 178.008 177.300 0.068 0.000 1.151 11 P CA 0.832 64.016 63.100 0.139 0.000 0.828 11 P CB 0.163 31.922 31.700 0.099 0.000 0.788 12 N N -1.125 117.570 118.700 -0.008 0.000 2.322 12 N HA 0.047 4.787 4.740 0.001 0.000 0.194 12 N C -0.053 175.449 175.510 -0.014 0.000 1.126 12 N CA 0.289 53.329 53.050 -0.017 0.000 0.845 12 N CB -0.179 38.279 38.487 -0.049 0.000 0.976 12 N HN -0.093 nan 8.380 nan 0.000 0.475 13 S N -0.801 114.902 115.700 0.005 0.000 3.521 13 S HA -0.154 4.317 4.470 0.001 0.000 0.328 13 S C 1.206 175.800 174.600 -0.010 0.000 1.165 13 S CA 1.439 59.651 58.200 0.019 0.000 0.941 13 S CB -1.729 61.493 63.200 0.036 0.000 0.951 13 S HN 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.935 110.581 114.554 -0.063 0.000 3.029 14 T HA 0.268 4.618 4.350 0.001 0.000 0.256 14 T C 1.093 175.689 174.700 -0.174 0.000 0.914 14 T CA 0.327 62.377 62.100 -0.085 0.000 0.880 14 T CB 0.085 68.907 68.868 -0.077 0.000 1.246 14 T HN 0.178 nan 8.240 nan 0.000 0.523 15 E N 1.785 121.797 120.200 -0.314 0.000 2.021 15 E HA -0.003 4.348 4.350 0.001 0.000 0.200 15 E C -0.389 175.699 176.600 -0.852 0.000 1.015 15 E CA 1.541 57.518 56.400 -0.706 0.000 0.824 15 E CB -0.251 28.857 29.700 -0.986 0.000 0.762 15 E HN 0.633 nan 8.360 nan 0.000 0.454 16 F N 0.609 120.530 119.950 -0.047 0.000 2.449 16 F HA 0.341 4.869 4.527 0.001 0.000 0.344 16 F C -2.266 173.570 175.800 0.060 0.000 1.180 16 F CA -2.754 55.224 58.000 -0.038 0.000 1.209 16 F CB 0.733 39.717 39.000 -0.026 0.000 1.440 16 F HN -0.160 nan 8.300 nan 0.000 0.526 17 P HA 0.251 nan 4.420 nan 0.000 0.286 17 P C -0.699 176.819 177.300 0.364 0.000 1.269 17 P CA -0.421 62.807 63.100 0.214 0.000 0.787 17 P CB 2.302 34.082 31.700 0.132 0.000 0.920 18 V N 3.495 123.597 119.914 0.312 0.000 2.384 18 V HA 0.708 4.828 4.120 0.001 0.000 0.287 18 V C 0.315 176.459 176.094 0.084 0.000 1.020 18 V CA -0.208 62.251 62.300 0.265 0.000 0.850 18 V CB 0.868 32.821 31.823 0.218 0.000 0.987 18 V HN 0.736 nan 8.190 nan 0.000 0.436 19 G N 3.890 112.696 108.800 0.011 0.000 2.535 19 G HA2 0.388 4.349 3.960 0.001 0.000 0.303 19 G HA3 0.388 4.349 3.960 0.001 0.000 0.303 19 G C 1.074 175.948 174.900 -0.045 0.000 1.237 19 G CA 0.184 45.283 45.100 -0.000 0.000 0.986 19 G HN 1.191 nan 8.290 nan 0.000 0.494 20 S N 0.225 115.925 115.700 0.001 0.000 2.370 20 S HA -0.222 4.249 4.470 0.001 0.000 0.226 20 S C 1.985 176.586 174.600 0.002 0.000 1.033 20 S CA 1.787 60.001 58.200 0.024 0.000 1.011 20 S CB -0.502 62.730 63.200 0.053 0.000 0.852 20 S HN 0.755 nan 8.310 nan 0.000 0.457 21 N N 2.819 121.509 118.700 -0.018 0.000 2.216 21 N HA -0.121 4.620 4.740 0.001 0.000 0.183 21 N C 1.193 176.637 175.510 -0.110 0.000 1.017 21 N CA 1.574 54.611 53.050 -0.022 0.000 0.861 21 N CB -1.125 37.362 38.487 0.000 0.000 0.986 21 N HN 0.644 nan 8.380 nan 0.000 0.428 22 N N 0.731 119.293 118.700 -0.231 0.000 2.142 22 N HA -0.096 4.645 4.740 0.001 0.000 0.186 22 N C 0.927 176.182 175.510 -0.425 0.000 1.023 22 N CA 1.317 54.082 53.050 -0.475 0.000 0.852 22 N CB -0.067 37.856 38.487 -0.940 0.000 0.998 22 N HN 0.177 nan 8.380 nan 0.000 0.424 23 D N -0.199 119.994 120.400 -0.345 0.000 2.162 23 D HA 0.010 4.650 4.640 0.001 0.000 0.203 23 D C 2.107 178.120 176.300 -0.479 0.000 0.967 23 D CA 0.671 54.385 54.000 -0.477 0.000 0.840 23 D CB -0.560 40.033 40.800 -0.345 0.000 0.972 23 D HN 0.295 nan 8.370 nan 0.000 0.482 24 G N 0.765 109.481 108.800 -0.139 0.000 2.440 24 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 24 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 24 G C 1.634 176.519 174.900 -0.026 0.000 1.154 24 G CA 0.701 45.821 45.100 0.033 0.000 0.767 24 G HN 0.262 nan 8.290 nan 0.000 0.552 25 K N -0.437 119.911 120.400 -0.086 0.000 2.148 25 K HA 0.059 4.379 4.320 0.001 0.000 0.204 25 K C 2.382 178.916 176.600 -0.111 0.000 1.050 25 K CA 0.838 57.080 56.287 -0.075 0.000 0.942 25 K CB -0.206 32.259 32.500 -0.058 0.000 0.724 25 K HN 0.318 nan 8.250 nan 0.000 0.446 26 L N 0.148 121.244 121.223 -0.211 0.000 1.994 26 L HA -0.190 4.150 4.340 0.001 0.000 0.208 26 L C 1.934 178.711 176.870 -0.154 0.000 1.071 26 L CA 1.746 56.444 54.840 -0.238 0.000 0.745 26 L CB -0.570 41.252 42.059 -0.396 0.000 0.892 26 L HN 0.074 nan 8.230 nan 0.000 0.431 27 Y N -0.445 119.821 120.300 -0.057 0.000 2.224 27 Y HA -0.192 4.358 4.550 0.001 0.000 0.289 27 Y C 2.575 178.438 175.900 -0.063 0.000 1.146 27 Y CA 1.614 59.681 58.100 -0.055 0.000 1.182 27 Y CB -0.890 37.542 38.460 -0.046 0.000 0.983 27 Y HN 0.208 nan 8.280 nan 0.000 0.524 28 M N -1.206 118.429 119.600 0.057 0.000 2.159 28 M HA -0.263 4.217 4.480 0.001 0.000 0.263 28 M C 2.065 178.347 176.300 -0.029 0.000 1.063 28 M CA 1.798 57.080 55.300 -0.030 0.000 1.110 28 M CB -0.368 32.158 32.600 -0.123 0.000 1.374 28 M HN 0.283 nan 8.290 nan 0.000 0.411 29 M N -0.395 119.191 119.600 -0.023 0.000 2.200 29 M HA -0.127 4.353 4.480 0.001 0.000 0.265 29 M C 1.960 178.257 176.300 -0.005 0.000 1.066 29 M CA 1.263 56.553 55.300 -0.018 0.000 1.127 29 M CB -0.242 32.345 32.600 -0.021 0.000 1.379 29 M HN 0.222 nan 8.290 nan 0.000 0.420 30 L N -1.051 120.179 121.223 0.011 0.000 2.017 30 L HA -0.201 4.139 4.340 0.001 0.000 0.208 30 L C 2.621 179.498 176.870 0.012 0.000 1.073 30 L CA 1.539 56.391 54.840 0.021 0.000 0.745 30 L CB -0.841 41.252 42.059 0.057 0.000 0.894 30 L HN 0.283 nan 8.230 nan 0.000 0.432 31 T N -1.234 113.327 114.554 0.012 0.000 3.054 31 T HA 0.119 4.469 4.350 0.001 0.000 0.259 31 T C 1.054 175.747 174.700 -0.012 0.000 1.092 31 T CA 0.767 62.865 62.100 -0.004 0.000 1.121 31 T CB -0.159 68.703 68.868 -0.011 0.000 0.912 31 T HN 0.605 nan 8.240 nan 0.000 0.489 32 G N 2.462 111.254 108.800 -0.014 0.000 2.370 32 G HA2 -0.185 3.775 3.960 0.001 0.000 0.268 32 G HA3 -0.185 3.775 3.960 0.001 0.000 0.268 32 G C -0.156 174.729 174.900 -0.025 0.000 1.122 32 G CA 0.360 45.450 45.100 -0.018 0.000 0.963 32 G HN 0.796 nan 8.290 nan 0.000 0.500 33 M N -1.036 118.539 119.600 -0.042 0.000 2.662 33 M HA 0.875 5.355 4.480 0.001 0.000 0.310 33 M C -0.193 176.049 176.300 -0.096 0.000 1.204 33 M CA -0.913 54.354 55.300 -0.055 0.000 0.891 33 M CB 1.858 34.424 32.600 -0.057 0.000 1.732 33 M HN 0.129 nan 8.290 nan 0.000 0.467 34 D N 0.273 120.624 120.400 -0.083 0.000 2.627 34 D HA 0.264 4.904 4.640 0.001 0.000 0.259 34 D C -0.105 176.105 176.300 -0.149 0.000 1.164 34 D CA -0.379 53.558 54.000 -0.106 0.000 1.087 34 D CB 0.155 40.965 40.800 0.016 0.000 1.217 34 D HN 0.691 nan 8.370 nan 0.000 0.630 35 Y N -1.042 119.282 120.300 0.041 0.000 2.529 35 Y HA 0.216 4.767 4.550 0.001 0.000 0.290 35 Y C 1.946 177.880 175.900 0.056 0.000 1.177 35 Y CA 0.158 58.287 58.100 0.049 0.000 1.305 35 Y CB 0.121 38.607 38.460 0.043 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.370 119.225 120.500 0.157 0.000 2.265 36 R HA 0.114 4.454 4.340 0.001 0.000 0.194 36 R C 0.761 177.116 176.300 0.092 0.000 0.931 36 R CA 0.457 56.629 56.100 0.120 0.000 1.032 36 R CB 0.384 30.742 30.300 0.096 0.000 0.980 36 R HN 0.012 nan 8.270 nan 0.000 0.497 37 T N 0.713 115.305 114.554 0.064 0.000 2.940 37 T HA 0.569 4.920 4.350 0.001 0.000 0.288 37 T C -0.820 173.898 174.700 0.032 0.000 1.045 37 T CA -0.799 61.328 62.100 0.045 0.000 1.018 37 T CB 1.163 70.045 68.868 0.023 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.160 120.422 120.570 0.020 0.000 3.264 38 I HA 0.721 4.892 4.170 0.001 0.000 0.315 38 I C -1.361 174.729 176.117 -0.046 0.000 1.154 38 I CA -1.402 59.889 61.300 -0.015 0.000 0.962 38 I CB 1.935 39.927 38.000 -0.013 0.000 1.265 38 I HN 0.510 nan 8.210 nan 0.000 0.463 39 R N 2.741 123.188 120.500 -0.089 0.000 2.388 39 R HA 0.513 4.853 4.340 0.001 0.000 0.314 39 R C -0.746 175.459 176.300 -0.159 0.000 0.959 39 R CA -0.544 55.496 56.100 -0.100 0.000 0.851 39 R CB 1.562 31.813 30.300 -0.082 0.000 1.168 39 R HN 0.672 nan 8.270 nan 0.000 0.472 40 R N 2.457 122.863 120.500 -0.157 0.000 2.621 40 R HA 0.442 4.782 4.340 0.001 0.000 0.292 40 R C -1.285 174.874 176.300 -0.236 0.000 0.969 40 R CA -0.735 55.237 56.100 -0.213 0.000 0.887 40 R CB 1.827 32.029 30.300 -0.163 0.000 1.180 40 R HN 0.378 nan 8.270 nan 0.000 0.450 41 K N 2.386 122.577 120.400 -0.349 0.000 2.535 41 K HA 0.281 4.601 4.320 0.001 0.000 0.250 41 K C -1.643 174.536 176.600 -0.701 0.000 0.948 41 K CA -0.428 55.520 56.287 -0.564 0.000 0.796 41 K CB 1.468 33.474 32.500 -0.822 0.000 1.216 41 K HN 0.476 nan 8.250 nan 0.000 0.432 42 D N 4.790 124.894 120.400 -0.494 0.000 2.396 42 D HA 0.083 4.724 4.640 0.001 0.000 0.225 42 D C 0.169 176.274 176.300 -0.325 0.000 1.121 42 D CA -0.104 53.712 54.000 -0.307 0.000 0.853 42 D CB 0.498 41.244 40.800 -0.091 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.848 123.161 121.300 0.022 0.000 2.518 43 W HA -0.092 4.568 4.660 0.001 0.000 0.273 43 W C 1.102 177.632 176.519 0.019 0.000 1.247 43 W CA -0.049 57.306 57.345 0.016 0.000 1.288 43 W CB 0.216 29.685 29.460 0.014 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.045 114.774 115.700 0.198 0.000 2.619 44 S HA 0.490 4.961 4.470 0.001 0.000 0.280 44 S C -0.449 174.199 174.600 0.080 0.000 1.150 44 S CA -0.975 57.299 58.200 0.123 0.000 0.978 44 S CB 1.519 64.794 63.200 0.126 0.000 1.041 44 S HN -0.096 nan 8.310 nan 0.000 0.485 45 S N 4.114 119.841 115.700 0.045 0.000 2.563 45 S HA 0.229 4.700 4.470 0.001 0.000 0.294 45 S C -2.251 172.354 174.600 0.008 0.000 1.279 45 S CA -0.189 58.023 58.200 0.020 0.000 1.069 45 S CB -0.415 62.787 63.200 0.004 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.246 nan 4.420 nan 0.000 0.276 46 P C -0.646 176.581 177.300 -0.121 0.000 1.230 46 P CA -0.358 62.679 63.100 -0.106 0.000 0.776 46 P CB 0.350 31.868 31.700 -0.303 0.000 0.888 47 L N 3.620 124.781 121.223 -0.102 0.000 2.397 47 L HA 0.276 4.617 4.340 0.001 0.000 0.271 47 L C 0.756 177.562 176.870 -0.106 0.000 1.148 47 L CA -0.080 54.713 54.840 -0.079 0.000 0.825 47 L CB 0.242 42.275 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.379 120.030 118.700 -0.081 0.000 2.479 48 N HA 0.291 5.031 4.740 0.001 0.000 0.261 48 N C -1.046 174.433 175.510 -0.052 0.000 0.979 48 N CA -0.364 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.938 40.378 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.229 115.756 114.554 -0.045 0.000 2.963 49 T HA 0.567 4.917 4.350 0.001 0.000 0.343 49 T C 0.859 175.543 174.700 -0.026 0.000 1.146 49 T CA -0.133 61.949 62.100 -0.030 0.000 1.016 49 T CB 1.017 69.871 68.868 -0.022 0.000 1.046 49 T HN 0.701 nan 8.240 nan 0.000 0.496 50 A N 3.449 126.255 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 0.001 0.000 0.321 50 A C 0.693 178.263 177.584 -0.024 0.000 1.849 50 A CA 0.942 52.967 52.037 -0.021 0.000 0.713 50 A CB -1.488 17.504 19.000 -0.014 0.000 1.360 50 A HN 0.721 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.655 121.223 -0.017 0.000 2.998 51 L HA 0.305 4.645 4.340 0.001 0.000 0.234 51 L C -0.032 176.830 176.870 -0.014 0.000 1.350 51 L CA -0.092 54.738 54.840 -0.017 0.000 1.202 51 L CB -0.737 41.316 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.151 118.535 118.700 -0.023 0.000 2.331 52 N HA 0.353 5.093 4.740 0.001 0.000 0.280 52 N C -1.546 173.932 175.510 -0.052 0.000 1.155 52 N CA -0.331 52.706 53.050 -0.022 0.000 0.822 52 N CB 3.528 42.008 38.487 -0.011 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.834 121.708 119.914 -0.067 0.000 2.409 53 V HA 0.284 4.404 4.120 0.001 0.000 0.290 53 V C -0.714 175.267 176.094 -0.189 0.000 1.017 53 V CA -0.433 61.766 62.300 -0.168 0.000 0.841 53 V CB 1.386 33.064 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.552 125.248 119.800 -0.174 0.000 2.331 54 Q HA 0.362 4.702 4.340 0.001 0.000 0.257 54 Q C -1.602 174.319 176.000 -0.132 0.000 0.957 54 Q CA -0.634 55.122 55.803 -0.079 0.000 0.923 54 Q CB 1.020 29.747 28.738 -0.019 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.233 123.572 120.300 0.065 0.000 2.600 55 Y HA 0.003 4.553 4.550 0.001 0.000 0.351 55 Y C 1.822 177.760 175.900 0.064 0.000 1.042 55 Y CA 0.060 58.203 58.100 0.072 0.000 1.333 55 Y CB 0.671 39.191 38.460 0.100 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.057 113.586 114.554 0.148 0.000 2.607 56 T HA -0.231 4.119 4.350 0.001 0.000 0.267 56 T C 0.660 175.447 174.700 0.145 0.000 1.049 56 T CA 1.687 63.857 62.100 0.117 0.000 1.162 56 T CB -0.136 68.781 68.868 0.081 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.858 119.669 118.700 0.185 0.000 2.793 57 N HA 0.278 5.018 4.740 0.001 0.000 0.251 57 N C -2.106 173.574 175.510 0.283 0.000 1.308 57 N CA -0.319 52.872 53.050 0.234 0.000 0.781 57 N CB 1.405 40.039 38.487 0.245 0.000 1.439 57 N HN 0.278 nan 8.380 nan 0.000 0.562 58 T N 1.129 115.798 114.554 0.192 0.000 2.881 58 T HA 0.442 4.792 4.350 0.001 0.000 0.291 58 T C -0.591 174.079 174.700 -0.051 0.000 0.990 58 T CA -0.440 61.683 62.100 0.039 0.000 0.976 58 T CB 1.036 69.920 68.868 0.026 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.205 118.879 115.700 -0.044 0.000 2.480 59 S HA 0.663 5.133 4.470 0.001 0.000 0.286 59 S C -0.177 174.183 174.600 -0.401 0.000 1.180 59 S CA -0.671 57.441 58.200 -0.147 0.000 1.075 59 S CB 0.340 63.745 63.200 0.343 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.970 123.057 120.570 -0.804 0.000 2.582 60 I HA 0.452 4.622 4.170 0.001 0.000 0.292 60 I C -0.987 174.566 176.117 -0.940 0.000 1.066 60 I CA -0.598 60.153 61.300 -0.916 0.000 1.053 60 I CB 1.880 39.185 38.000 -1.158 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.492 125.799 120.570 -0.438 0.000 2.388 61 I HA 0.516 4.686 4.170 0.001 0.000 0.281 61 I C 0.044 176.090 176.117 -0.119 0.000 1.046 61 I CA -0.302 60.877 61.300 -0.202 0.000 1.187 61 I CB 1.229 39.194 38.000 -0.059 0.000 1.351 61 I HN 0.581 nan 8.210 nan 0.000 0.472 62 A N 4.292 127.107 122.820 -0.008 0.000 2.273 62 A HA 0.673 4.993 4.320 0.001 0.000 0.315 62 A C 0.955 178.628 177.584 0.150 0.000 1.256 62 A CA -0.067 52.039 52.037 0.115 0.000 0.851 62 A CB 0.747 19.901 19.000 0.258 0.000 1.172 62 A HN 1.061 nan 8.150 nan 0.000 0.508 63 G N 1.420 110.264 108.800 0.074 0.000 2.249 63 G HA2 0.141 4.101 3.960 0.001 0.000 0.273 63 G HA3 0.141 4.101 3.960 0.001 0.000 0.273 63 G C 1.529 176.435 174.900 0.011 0.000 1.036 63 G CA 1.122 46.233 45.100 0.018 0.000 0.824 63 G HN 2.769 nan 8.290 nan 0.000 0.504 64 G N -1.761 107.049 108.800 0.017 0.000 2.162 64 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 64 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 64 G C 0.427 175.442 174.900 0.191 0.000 0.976 64 G CA 0.816 45.976 45.100 0.101 0.000 0.655 64 G HN 1.075 nan 8.290 nan 0.000 0.533 65 R N -0.265 120.341 120.500 0.178 0.000 2.229 65 R HA 0.467 4.807 4.340 0.001 0.000 0.332 65 R C -0.544 175.896 176.300 0.233 0.000 0.989 65 R CA -0.967 55.270 56.100 0.227 0.000 0.842 65 R CB 0.886 31.324 30.300 0.230 0.000 1.119 65 R HN 0.302 nan 8.270 nan 0.000 0.456 66 Y N 4.599 124.931 120.300 0.055 0.000 2.299 66 Y HA 0.431 4.981 4.550 0.001 0.000 0.326 66 Y C -0.707 175.245 175.900 0.087 0.000 1.164 66 Y CA -0.697 57.362 58.100 -0.069 0.000 1.234 66 Y CB 0.612 38.990 38.460 -0.136 0.000 1.219 66 Y HN 0.542 nan 8.280 nan 0.000 0.497 67 F N 1.849 121.355 119.950 -0.741 0.000 2.665 67 F HA 0.567 5.094 4.527 0.001 0.000 0.308 67 F C -1.629 173.778 175.800 -0.655 0.000 1.112 67 F CA -1.250 56.412 58.000 -0.563 0.000 0.972 67 F CB 1.156 39.994 39.000 -0.270 0.000 1.295 67 F HN 0.391 nan 8.300 nan 0.000 0.440 68 E N 2.978 123.034 120.200 -0.239 0.000 2.191 68 E HA 0.582 4.932 4.350 0.001 0.000 0.274 68 E C -1.293 175.316 176.600 0.013 0.000 0.948 68 E CA -0.994 55.318 56.400 -0.145 0.000 0.802 68 E CB 2.592 32.257 29.700 -0.059 0.000 1.137 68 E HN 0.634 nan 8.360 nan 0.000 0.397 69 L N 4.412 125.647 121.223 0.021 0.000 2.277 69 L HA 0.363 4.703 4.340 0.001 0.000 0.284 69 L C -0.738 176.194 176.870 0.103 0.000 1.028 69 L CA -0.417 54.464 54.840 0.068 0.000 0.835 69 L CB 0.313 42.394 42.059 0.036 0.000 1.215 69 L HN 0.358 nan 8.230 nan 0.000 0.425 70 L N 4.484 125.761 121.223 0.090 0.000 2.313 70 L HA 0.357 4.697 4.340 0.001 0.000 0.273 70 L C -0.010 176.912 176.870 0.087 0.000 1.028 70 L CA -0.467 54.425 54.840 0.087 0.000 0.871 70 L CB 0.592 42.688 42.059 0.061 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.071 119.833 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 0.001 0.000 0.248 71 N C -0.308 175.260 175.510 0.098 0.000 1.062 71 N CA 0.558 53.662 53.050 0.091 0.000 0.704 71 N CB -0.806 37.718 38.487 0.061 0.000 0.968 71 N HN 0.571 nan 8.380 nan 0.000 0.547 72 E N 0.563 120.849 120.200 0.144 0.000 2.089 72 E HA 0.287 4.638 4.350 0.001 0.000 0.284 72 E C -0.678 176.036 176.600 0.190 0.000 1.023 72 E CA -0.344 56.148 56.400 0.152 0.000 0.819 72 E CB 0.608 30.401 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.396 118.024 114.554 0.123 0.000 2.856 73 T HA 0.409 4.759 4.350 0.001 0.000 0.292 73 T C -0.370 174.400 174.700 0.116 0.000 0.980 73 T CA -0.664 61.493 62.100 0.096 0.000 1.091 73 T CB 1.043 69.941 68.868 0.050 0.000 0.936 73 T HN 0.219 nan 8.240 nan 0.000 0.503 74 V N 2.574 122.560 119.914 0.120 0.000 2.384 74 V HA 0.617 4.738 4.120 0.001 0.000 0.287 74 V C 0.492 176.625 176.094 0.065 0.000 1.020 74 V CA -1.237 61.138 62.300 0.125 0.000 0.850 74 V CB 1.235 33.186 31.823 0.213 0.000 0.987 74 V HN 1.133 nan 8.190 nan 0.000 0.436 75 A N 6.371 129.223 122.820 0.055 0.000 2.440 75 A HA 0.682 5.002 4.320 0.001 0.000 0.251 75 A C -0.434 177.168 177.584 0.030 0.000 1.089 75 A CA 0.039 52.097 52.037 0.034 0.000 0.779 75 A CB 0.050 19.069 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.686 122.918 121.223 0.015 0.000 2.333 76 L HA 0.495 4.836 4.340 0.001 0.000 0.269 76 L C 0.454 177.329 176.870 0.008 0.000 1.010 76 L CA -0.730 54.115 54.840 0.008 0.000 0.818 76 L CB 1.796 43.848 42.059 -0.010 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.637 121.043 120.400 0.010 0.000 2.205 77 K HA 0.387 4.707 4.320 0.001 0.000 0.279 77 K C 0.054 176.656 176.600 0.002 0.000 1.027 77 K CA -0.444 55.850 56.287 0.011 0.000 0.932 77 K CB 1.248 33.761 32.500 0.021 0.000 1.032 77 K HN 0.781 nan 8.250 nan 0.000 0.466 78 G N 2.899 111.700 108.800 0.002 0.000 2.343 78 G HA2 0.037 3.997 3.960 0.001 0.000 0.254 78 G HA3 0.037 3.997 3.960 0.001 0.000 0.254 78 G C -0.265 174.634 174.900 -0.001 0.000 1.277 78 G CA 0.073 45.172 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.592 119.804 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.468 4.640 0.001 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.550 55.546 54.000 -0.006 0.000 0.666 79 D CB -0.913 39.885 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.808 114.888 115.700 -0.006 0.000 2.596 80 S HA 0.609 5.079 4.470 0.001 0.000 0.270 80 S C -0.988 173.600 174.600 -0.020 0.000 1.155 80 S CA -0.695 57.505 58.200 0.001 0.000 0.827 80 S CB 1.778 64.988 63.200 0.017 0.000 1.130 80 S HN 0.163 nan 8.310 nan 0.000 0.467 81 V N 4.789 124.693 119.914 -0.017 0.000 2.284 81 V HA 0.361 4.482 4.120 0.001 0.000 0.260 81 V C 0.230 176.256 176.094 -0.113 0.000 1.084 81 V CA -0.767 61.478 62.300 -0.092 0.000 0.894 81 V CB -0.099 31.668 31.823 -0.093 0.000 1.119 81 V HN 0.700 nan 8.190 nan 0.000 0.484 82 N N 3.283 121.904 118.700 -0.132 0.000 2.525 82 N HA 0.302 5.042 4.740 0.001 0.000 0.271 82 N C -1.028 174.342 175.510 -0.233 0.000 1.194 82 N CA -0.018 52.991 53.050 -0.069 0.000 0.964 82 N CB 1.317 39.781 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.563 121.847 120.300 -0.028 0.000 2.376 83 Y HA 0.327 4.878 4.550 0.001 0.000 0.326 83 Y C 0.169 175.956 175.900 -0.189 0.000 0.970 83 Y CA -0.913 57.115 58.100 -0.119 0.000 1.248 83 Y CB 0.965 39.413 38.460 -0.020 0.000 1.117 83 Y HN 0.240 nan 8.280 nan 0.000 0.476 84 I N 4.345 124.753 120.570 -0.270 0.000 2.379 84 I HA 0.143 4.313 4.170 0.001 0.000 0.290 84 I C -0.094 175.698 176.117 -0.541 0.000 1.063 84 I CA -0.346 60.739 61.300 -0.358 0.000 1.351 84 I CB -0.441 37.271 38.000 -0.480 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.660 122.717 119.070 -0.022 0.000 2.529 85 H HA 0.678 5.235 4.556 0.001 0.000 0.348 85 H C -0.022 175.487 175.328 0.301 0.000 1.152 85 H CA -0.607 55.527 56.048 0.143 0.000 1.202 85 H CB 1.813 31.634 29.762 0.098 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.948 126.057 122.820 0.483 0.000 2.249 86 A HA 0.323 4.644 4.320 0.001 0.000 0.314 86 A C -0.602 177.081 177.584 0.165 0.000 1.290 86 A CA -0.896 51.321 52.037 0.300 0.000 0.893 86 A CB -0.040 19.145 19.000 0.308 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.824 121.559 118.700 0.058 0.000 2.469 87 N HA 0.394 5.134 4.740 0.001 0.000 0.253 87 N C -1.070 174.410 175.510 -0.050 0.000 0.970 87 N CA -0.022 53.039 53.050 0.020 0.000 0.940 87 N CB 1.551 40.048 38.487 0.017 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.158 121.713 120.570 -0.025 0.000 2.330 88 I HA 0.148 4.318 4.170 0.001 0.000 0.286 88 I C -0.220 175.885 176.117 -0.020 0.000 1.025 88 I CA -0.563 60.711 61.300 -0.043 0.000 1.197 88 I CB 0.969 38.965 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.499 126.879 120.400 -0.033 0.000 2.461 89 D HA 0.322 4.963 4.640 0.001 0.000 0.240 89 D C 0.763 177.052 176.300 -0.018 0.000 1.094 89 D CA -0.391 53.596 54.000 -0.021 0.000 0.868 89 D CB 1.277 42.063 40.800 -0.023 0.000 1.062 89 D HN 0.400 nan 8.370 nan 0.000 0.530 90 L N 2.211 123.430 121.223 -0.007 0.000 2.265 90 L HA -0.096 4.244 4.340 0.001 0.000 0.215 90 L C 2.425 179.294 176.870 -0.001 0.000 1.117 90 L CA 1.425 56.265 54.840 0.000 0.000 0.782 90 L CB -0.637 41.428 42.059 0.010 0.000 0.914 90 L HN 0.509 nan 8.230 nan 0.000 0.441 91 T N -3.369 111.182 114.554 -0.005 0.000 2.867 91 T HA -0.155 4.195 4.350 0.001 0.000 0.268 91 T C 1.146 175.843 174.700 -0.005 0.000 1.057 91 T CA 0.516 62.613 62.100 -0.004 0.000 1.136 91 T CB -0.216 68.648 68.868 -0.006 0.000 0.874 91 T HN 0.206 nan 8.240 nan 0.000 0.466 92 Q N 3.032 122.826 119.800 -0.010 0.000 2.664 92 Q HA 0.182 4.522 4.340 0.001 0.000 0.223 92 Q C 1.474 177.468 176.000 -0.011 0.000 1.298 92 Q CA 0.375 56.171 55.803 -0.012 0.000 0.965 92 Q CB 0.218 28.945 28.738 -0.020 0.000 1.510 92 Q HN 0.770 nan 8.270 nan 0.000 0.567 93 T N -2.000 112.552 114.554 -0.004 0.000 2.833 93 T HA -0.165 4.185 4.350 0.001 0.000 0.269 93 T C 1.666 176.365 174.700 -0.000 0.000 1.054 93 T CA 1.193 63.293 62.100 0.001 0.000 1.135 93 T CB 0.132 69.003 68.868 0.005 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.272 125.090 122.820 -0.004 0.000 1.874 94 A HA 0.164 4.484 4.320 0.001 0.000 0.214 94 A C 1.411 178.988 177.584 -0.012 0.000 1.189 94 A CA 0.521 52.556 52.037 -0.004 0.000 0.615 94 A CB -0.034 18.964 19.000 -0.003 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.108 118.580 118.700 -0.021 0.000 2.762 95 N HA 0.197 4.937 4.740 0.001 0.000 0.252 95 N C -2.440 173.038 175.510 -0.053 0.000 1.269 95 N CA -0.963 52.064 53.050 -0.037 0.000 0.799 95 N CB 1.685 40.152 38.487 -0.033 0.000 1.173 95 N HN 0.229 nan 8.380 nan 0.000 0.516 96 P HA -0.032 nan 4.420 nan 0.000 0.217 96 P C 0.556 177.779 177.300 -0.128 0.000 1.151 96 P CA 0.709 63.765 63.100 -0.073 0.000 0.828 96 P CB 0.630 32.298 31.700 -0.052 0.000 0.788 97 V N 1.605 121.391 119.914 -0.212 0.000 2.432 97 V HA 0.350 4.470 4.120 0.001 0.000 0.275 97 V C 0.526 176.477 176.094 -0.239 0.000 1.043 97 V CA -0.218 61.869 62.300 -0.356 0.000 0.925 97 V CB 0.955 32.294 31.823 -0.808 0.000 0.985 97 V HN 0.246 nan 8.190 nan 0.000 0.466 98 S N 5.336 120.932 115.700 -0.173 0.000 2.549 98 S HA 0.834 5.304 4.470 0.001 0.000 0.280 98 S C -1.102 173.483 174.600 -0.025 0.000 1.109 98 S CA -0.899 57.254 58.200 -0.078 0.000 0.905 98 S CB 1.720 64.895 63.200 -0.041 0.000 1.081 98 S HN 0.425 nan 8.310 nan 0.000 0.477 99 L N 2.167 123.409 121.223 0.032 0.000 2.334 99 L HA 0.839 5.180 4.340 0.001 0.000 0.272 99 L C -0.173 176.764 176.870 0.112 0.000 1.020 99 L CA -0.577 54.331 54.840 0.113 0.000 0.812 99 L CB 2.139 44.294 42.059 0.159 0.000 1.264 99 L HN 1.030 nan 8.230 nan 0.000 0.439 100 S N 0.684 116.473 115.700 0.147 0.000 2.543 100 S HA 0.764 5.235 4.470 0.001 0.000 0.271 100 S C -0.914 173.782 174.600 0.160 0.000 1.148 100 S CA -0.817 57.459 58.200 0.127 0.000 0.914 100 S CB 1.860 65.117 63.200 0.094 0.000 1.096 100 S HN 0.721 nan 8.310 nan 0.000 0.471 101 A N 2.441 125.335 122.820 0.123 0.000 2.260 101 A HA 0.689 5.009 4.320 0.001 0.000 0.312 101 A C -0.013 177.656 177.584 0.141 0.000 1.321 101 A CA -0.526 51.584 52.037 0.121 0.000 0.928 101 A CB 0.054 19.097 19.000 0.072 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.889 121.226 120.200 0.228 0.000 2.235 102 E HA 0.379 4.729 4.350 0.001 0.000 0.265 102 E C 1.112 177.851 176.600 0.232 0.000 0.940 102 E CA -0.071 56.441 56.400 0.186 0.000 0.819 102 E CB 1.374 31.145 29.700 0.117 0.000 1.206 102 E HN 0.719 nan 8.360 nan 0.000 0.409 103 T N -1.082 113.558 114.554 0.144 0.000 2.708 103 T HA -0.038 4.312 4.350 0.001 0.000 0.266 103 T C 0.811 175.624 174.700 0.188 0.000 1.037 103 T CA 0.795 62.984 62.100 0.149 0.000 1.146 103 T CB 0.034 68.943 68.868 0.069 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.788 123.603 122.820 -0.007 0.000 2.435 104 A HA 0.626 4.946 4.320 0.001 0.000 0.296 104 A C -0.457 176.795 177.584 -0.553 0.000 1.147 104 A CA -0.893 50.931 52.037 -0.355 0.000 0.775 104 A CB 0.899 19.780 19.000 -0.199 0.000 1.340 104 A HN 0.233 nan 8.150 nan 0.000 0.427 105 N N 1.735 119.913 118.700 -0.869 0.000 2.400 105 N HA 0.017 4.758 4.740 0.001 0.000 0.267 105 N C -0.836 174.630 175.510 -0.073 0.000 1.208 105 N CA 0.121 52.947 53.050 -0.373 0.000 0.951 105 N CB -0.059 38.221 38.487 -0.344 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.869 120.579 118.700 0.016 0.000 2.671 106 N HA 0.039 4.780 4.740 0.001 0.000 0.303 106 N C -0.722 174.748 175.510 -0.066 0.000 1.351 106 N CA -0.106 52.856 53.050 -0.146 0.000 0.991 106 N CB 0.357 38.658 38.487 -0.309 0.000 1.307 106 N HN 0.234 nan 8.380 nan 0.000 0.512 107 S N 1.572 117.330 115.700 0.097 0.000 2.430 107 S HA 0.022 4.492 4.470 0.001 0.000 0.282 107 S C 1.469 176.104 174.600 0.059 0.000 1.186 107 S CA -0.598 57.677 58.200 0.126 0.000 1.060 107 S CB 0.396 63.683 63.200 0.145 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.993 121.720 118.700 0.044 0.000 2.336 108 N HA 0.085 4.825 4.740 0.001 0.000 0.177 108 N C 1.121 176.650 175.510 0.031 0.000 1.018 108 N CA 0.742 53.803 53.050 0.019 0.000 0.878 108 N CB -0.645 37.838 38.487 -0.007 0.000 0.997 108 N HN 0.730 nan 8.380 nan 0.000 0.433 109 G N -0.260 108.581 108.800 0.068 0.000 2.246 109 G HA2 -0.237 3.724 3.960 0.001 0.000 0.273 109 G HA3 -0.237 3.724 3.960 0.001 0.000 0.273 109 G C -0.382 174.505 174.900 -0.022 0.000 1.055 109 G CA 0.282 45.443 45.100 0.101 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.904 120.764 119.914 -0.090 0.000 2.521 110 V HA 0.161 4.282 4.120 0.001 0.000 0.286 110 V C 0.874 176.643 176.094 -0.542 0.000 1.034 110 V CA -0.188 61.986 62.300 -0.210 0.000 1.045 110 V CB 1.488 33.242 31.823 -0.116 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.829 124.835 120.400 -0.655 0.000 2.367 111 D HA 0.092 4.733 4.640 0.001 0.000 0.255 111 D C 1.050 177.080 176.300 -0.450 0.000 1.300 111 D CA -0.073 53.342 54.000 -0.974 0.000 0.959 111 D CB 0.715 41.224 40.800 -0.485 0.000 1.064 111 D HN 0.588 nan 8.370 nan 0.000 0.509 112 I N 0.988 121.357 120.570 -0.336 0.000 2.703 112 I HA -0.010 4.161 4.170 0.001 0.000 0.259 112 I C 1.456 177.589 176.117 0.026 0.000 1.151 112 I CA 0.025 61.287 61.300 -0.063 0.000 1.470 112 I CB -0.090 37.923 38.000 0.021 0.000 1.112 112 I HN 0.037 nan 8.210 nan 0.000 0.437 113 N N 1.890 120.659 118.700 0.116 0.000 2.331 113 N HA -0.082 4.659 4.740 0.001 0.000 0.180 113 N C 1.202 176.749 175.510 0.063 0.000 1.019 113 N CA 1.133 54.253 53.050 0.116 0.000 0.881 113 N CB -0.252 38.342 38.487 0.179 0.000 0.972 113 N HN 0.596 nan 8.380 nan 0.000 0.435 114 N N -0.191 118.534 118.700 0.043 0.000 2.591 114 N HA 0.053 4.793 4.740 0.001 0.000 0.200 114 N C 1.098 176.609 175.510 0.001 0.000 1.040 114 N CA 0.430 53.495 53.050 0.025 0.000 0.911 114 N CB 0.427 38.933 38.487 0.032 0.000 1.259 114 N HN 0.058 nan 8.380 nan 0.000 0.438 115 G N 0.478 109.260 108.800 -0.031 0.000 2.820 115 G HA2 0.456 4.416 3.960 0.001 0.000 0.291 115 G HA3 0.456 4.416 3.960 0.001 0.000 0.291 115 G C -0.276 174.599 174.900 -0.041 0.000 1.323 115 G CA -0.262 44.816 45.100 -0.036 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.808 113.871 115.700 -0.035 0.000 2.669 116 S HA 0.844 5.314 4.470 0.001 0.000 0.270 116 S C 0.439 175.012 174.600 -0.045 0.000 1.225 116 S CA 0.317 58.498 58.200 -0.031 0.000 0.991 116 S CB 1.231 64.418 63.200 -0.020 0.000 0.987 116 S HN 2.469 nan 8.310 nan 0.000 0.552 117 G N -1.065 107.714 108.800 -0.036 0.000 2.371 117 G HA2 0.222 4.183 3.960 0.001 0.000 0.663 117 G HA3 0.222 4.183 3.960 0.001 0.000 0.663 117 G C -1.454 173.426 174.900 -0.032 0.000 1.311 117 G CA -0.493 44.584 45.100 -0.039 0.000 0.985 117 G HN 1.421 nan 8.290 nan 0.000 0.566 118 V N 0.512 120.409 119.914 -0.029 0.000 2.370 118 V HA 0.623 4.743 4.120 0.001 0.000 0.283 118 V C 0.255 176.343 176.094 -0.011 0.000 1.023 118 V CA -0.697 61.593 62.300 -0.018 0.000 0.857 118 V CB 1.335 33.147 31.823 -0.018 0.000 0.985 118 V HN 0.982 nan 8.190 nan 0.000 0.443 119 L N 6.283 127.513 121.223 0.012 0.000 2.260 119 L HA 0.478 4.819 4.340 0.001 0.000 0.289 119 L C -0.043 176.872 176.870 0.074 0.000 1.057 119 L CA 0.282 55.151 54.840 0.048 0.000 0.811 119 L CB 0.409 42.529 42.059 0.101 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.598 125.045 120.400 0.078 0.000 2.274 120 K HA 0.711 5.031 4.320 0.001 0.000 0.262 120 K C -1.589 175.130 176.600 0.199 0.000 0.961 120 K CA -0.731 55.623 56.287 0.110 0.000 0.833 120 K CB 2.489 34.992 32.500 0.005 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.596 123.697 119.914 0.311 0.000 2.697 121 V HA 0.172 4.292 4.120 0.001 0.000 0.300 121 V C -1.100 175.184 176.094 0.317 0.000 1.115 121 V CA -0.831 61.654 62.300 0.308 0.000 0.912 121 V CB 1.453 33.411 31.823 0.225 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.951 126.333 119.300 0.138 0.000 2.593 122 C HA 0.570 5.030 4.460 0.001 0.000 0.409 122 C C 1.177 176.193 174.990 0.043 0.000 1.304 122 C CA 0.382 59.273 59.018 -0.212 0.000 2.007 122 C CB -0.381 27.155 27.740 -0.339 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.244 121.141 119.950 -0.088 0.000 2.784 123 F HA 0.499 5.026 4.527 0.001 0.000 0.316 123 F C -0.039 175.739 175.800 -0.038 0.000 1.026 123 F CA -0.355 57.614 58.000 -0.051 0.000 1.188 123 F CB -0.018 38.946 39.000 -0.061 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.917 121.004 120.400 -0.522 0.000 2.964 124 D HA 0.515 5.155 4.640 0.001 0.000 0.234 124 D C -1.222 174.889 176.300 -0.315 0.000 1.223 124 D CA -0.232 53.583 54.000 -0.309 0.000 0.889 124 D CB 2.454 43.122 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.493 122.921 120.570 -0.237 0.000 2.330 125 I HA 0.400 4.570 4.170 0.001 0.000 0.289 125 I C -0.490 175.469 176.117 -0.263 0.000 1.001 125 I CA -0.965 60.125 61.300 -0.349 0.000 1.193 125 I CB 1.706 39.469 38.000 -0.394 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.044 124.801 119.914 -0.261 0.000 2.334 126 V HA 0.300 4.420 4.120 0.001 0.000 0.281 126 V C 0.189 176.184 176.094 -0.166 0.000 1.016 126 V CA -0.451 61.746 62.300 -0.172 0.000 0.832 126 V CB 1.387 33.135 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.219 118.692 114.554 -0.135 0.000 2.743 127 T HA 0.513 4.863 4.350 0.001 0.000 0.293 127 T C 0.379 175.035 174.700 -0.073 0.000 0.945 127 T CA -0.304 61.733 62.100 -0.105 0.000 1.030 127 T CB 0.833 69.645 68.868 -0.092 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.017 114.502 114.554 -0.058 0.000 2.930 128 T HA 0.793 5.144 4.350 0.001 0.000 0.290 128 T C 0.257 174.939 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.742 70.588 68.868 -0.037 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.037 115.722 115.700 -0.024 0.000 2.753 129 S HA 0.688 5.159 4.470 0.001 0.000 0.302 129 S C 1.645 176.237 174.600 -0.014 0.000 1.104 129 S CA -0.326 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.564 63.753 63.200 -0.017 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.240 109.034 108.800 -0.010 0.000 2.422 130 G HA2 -0.034 3.927 3.960 0.001 0.000 0.218 130 G HA3 -0.034 3.927 3.960 0.001 0.000 0.218 130 G C 1.341 176.235 174.900 -0.009 0.000 1.140 130 G CA 1.398 46.494 45.100 -0.008 0.000 0.775 130 G HN 0.911 nan 8.290 nan 0.000 0.545 131 T N -2.107 112.441 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.824 4.350 0.001 0.000 0.246 131 T C 1.252 175.944 174.700 -0.015 0.000 1.036 131 T CA 1.064 63.157 62.100 -0.011 0.000 1.160 131 T CB 0.085 68.947 68.868 -0.011 0.000 0.869 131 T HN 0.493 nan 8.240 nan 0.000 0.419 132 G N 0.446 109.235 108.800 -0.018 0.000 2.911 132 G HA2 0.535 4.495 3.960 0.001 0.000 0.299 132 G HA3 0.535 4.495 3.960 0.001 0.000 0.299 132 G C -1.360 173.522 174.900 -0.030 0.000 1.283 132 G CA -0.583 44.503 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.374 121.265 119.914 -0.038 0.000 2.521 133 V HA 0.252 4.372 4.120 0.001 0.000 0.286 133 V C 1.694 177.763 176.094 -0.043 0.000 1.034 133 V CA 0.917 63.189 62.300 -0.047 0.000 1.045 133 V CB 0.619 32.406 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.635 115.162 114.554 -0.044 0.000 3.004 134 T HA 0.153 4.503 4.350 0.001 0.000 0.243 134 T C 0.653 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.566 62.643 62.100 -0.039 0.000 1.145 134 T CB 0.247 69.095 68.868 -0.035 0.000 0.876 134 T HN 0.818 nan 8.240 nan 0.000 0.449 135 S N -0.427 115.241 115.700 -0.052 0.000 2.550 135 S HA 0.608 5.079 4.470 0.001 0.000 0.270 135 S C -1.097 173.461 174.600 -0.070 0.000 1.145 135 S CA -0.752 57.416 58.200 -0.055 0.000 0.852 135 S CB 1.942 65.113 63.200 -0.048 0.000 1.119 135 S HN 0.326 nan 8.310 nan 0.000 0.465 136 T N 0.920 115.434 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 0.001 0.000 0.285 136 T C -1.528 173.135 174.700 -0.063 0.000 0.995 136 T CA -0.539 61.517 62.100 -0.075 0.000 0.970 136 T CB 1.143 69.968 68.868 -0.071 0.000 0.976 136 T HN 0.793 nan 8.240 nan 0.000 0.441 137 K N 5.544 125.899 120.400 -0.076 0.000 2.507 137 K HA 0.581 4.901 4.320 0.001 0.000 0.252 137 K C -2.819 173.750 176.600 -0.052 0.000 0.943 137 K CA -2.239 54.012 56.287 -0.059 0.000 0.808 137 K CB 1.818 34.280 32.500 -0.064 0.000 1.142 137 K HN 0.333 nan 8.250 nan 0.000 0.426 138 P HA 0.191 nan 4.420 nan 0.000 0.282 138 P C -0.186 177.117 177.300 0.005 0.000 1.249 138 P CA -0.623 62.478 63.100 0.001 0.000 0.806 138 P CB 0.699 32.415 31.700 0.025 0.000 0.984 139 I N 2.656 123.238 120.570 0.020 0.000 2.618 139 I HA -0.022 4.148 4.170 0.001 0.000 0.284 139 I C 0.986 177.123 176.117 0.033 0.000 1.146 139 I CA -0.171 61.149 61.300 0.033 0.000 1.425 139 I CB 0.594 38.624 38.000 0.050 0.000 1.383 139 I HN 0.200 nan 8.210 nan 0.000 0.562 140 V N 5.104 125.033 119.914 0.025 0.000 2.557 140 V HA 0.006 4.126 4.120 0.001 0.000 0.301 140 V C 0.387 176.490 176.094 0.016 0.000 1.026 140 V CA -0.560 61.749 62.300 0.016 0.000 1.137 140 V CB -0.294 31.537 31.823 0.013 0.000 0.917 140 V HN 0.746 nan 8.190 nan 0.000 0.484 141 Q N 3.475 123.277 119.800 0.003 0.000 2.472 141 Q HA 0.278 4.619 4.340 0.001 0.000 0.227 141 Q C 0.213 176.210 176.000 -0.005 0.000 1.156 141 Q CA -0.095 55.706 55.803 -0.004 0.000 0.924 141 Q CB 0.393 29.118 28.738 -0.021 0.000 1.354 141 Q HN 0.923 nan 8.270 nan 0.000 0.525 142 T N 1.407 115.962 114.554 0.002 0.000 2.853 142 T HA 0.134 4.484 4.350 0.001 0.000 0.298 142 T C 0.215 174.912 174.700 -0.005 0.000 0.978 142 T CA -0.089 62.013 62.100 0.002 0.000 1.152 142 T CB 0.528 69.402 68.868 0.010 0.000 0.914 142 T HN 0.269 nan 8.240 nan 0.000 0.539 143 S N 3.064 118.760 115.700 -0.006 0.000 2.532 143 S HA 0.288 4.759 4.470 0.001 0.000 0.256 143 S C 0.237 174.833 174.600 -0.006 0.000 1.298 143 S CA -0.845 57.349 58.200 -0.010 0.000 1.166 143 S CB 0.639 63.832 63.200 -0.012 0.000 1.022 143 S HN 0.706 nan 8.310 nan 0.000 0.480 144 T N 4.558 119.109 114.554 -0.006 0.000 2.737 144 T HA 0.479 4.829 4.350 0.001 0.000 0.296 144 T C -0.096 174.602 174.700 -0.004 0.000 0.922 144 T CA -0.101 61.998 62.100 -0.002 0.000 1.079 144 T CB -0.035 68.833 68.868 0.001 0.000 0.892 144 T HN 0.352 nan 8.240 nan 0.000 0.514 145 L N 2.223 123.444 121.223 -0.003 0.000 2.350 145 L HA 0.468 4.808 4.340 0.001 0.000 0.260 145 L C 1.136 178.005 176.870 -0.002 0.000 1.015 145 L CA -0.902 53.936 54.840 -0.003 0.000 0.821 145 L CB 2.049 44.105 42.059 -0.005 0.000 1.370 145 L HN 0.449 nan 8.230 nan 0.000 0.416 146 D N -0.306 120.093 120.400 -0.002 0.000 2.202 146 D HA 0.015 4.656 4.640 0.001 0.000 0.214 146 D C 0.140 176.438 176.300 -0.003 0.000 0.967 146 D CA 0.924 54.923 54.000 -0.001 0.000 0.871 146 D CB 0.833 41.633 40.800 0.000 0.000 1.020 146 D HN 0.332 nan 8.370 nan 0.000 0.474 147 S N -0.940 114.758 115.700 -0.004 0.000 2.541 147 S HA 0.604 5.074 4.470 0.001 0.000 0.271 147 S C -1.339 173.257 174.600 -0.007 0.000 1.133 147 S CA -0.718 57.478 58.200 -0.006 0.000 0.876 147 S CB 0.979 64.175 63.200 -0.006 0.000 1.105 147 S HN 0.079 nan 8.310 nan 0.000 0.470 148 I N 2.685 123.249 120.570 -0.009 0.000 2.466 148 I HA 0.414 4.585 4.170 0.001 0.000 0.289 148 I C -0.255 175.855 176.117 -0.011 0.000 1.026 148 I CA -0.557 60.737 61.300 -0.010 0.000 1.078 148 I CB 2.172 40.166 38.000 -0.010 0.000 1.249 148 I HN 0.536 nan 8.210 nan 0.000 0.429 149 S N 6.081 121.775 115.700 -0.011 0.000 2.474 149 S HA 0.542 5.012 4.470 0.001 0.000 0.320 149 S C -0.895 173.698 174.600 -0.012 0.000 1.067 149 S CA -0.460 57.733 58.200 -0.012 0.000 1.127 149 S CB 0.680 63.874 63.200 -0.011 0.000 0.971 149 S HN 0.424 nan 8.310 nan 0.000 0.472 150 V N 5.770 125.676 119.914 -0.013 0.000 2.769 150 V HA 0.525 4.646 4.120 0.001 0.000 0.312 150 V C 0.366 176.452 176.094 -0.014 0.000 1.061 150 V CA -0.675 61.617 62.300 -0.013 0.000 0.931 150 V CB 2.016 33.831 31.823 -0.013 0.000 1.010 150 V HN 0.935 nan 8.190 nan 0.000 0.433 151 N N 2.677 121.369 118.700 -0.013 0.000 2.176 151 N HA 0.086 4.826 4.740 0.001 0.000 0.187 151 N C -0.171 175.332 175.510 -0.013 0.000 1.043 151 N CA 1.003 54.046 53.050 -0.013 0.000 0.851 151 N CB 0.235 38.716 38.487 -0.011 0.000 1.018 151 N HN 0.719 nan 8.380 nan 0.000 0.436 152 D N -0.074 120.319 120.400 -0.012 0.000 2.671 152 D HA 0.371 5.012 4.640 0.001 0.000 0.232 152 D C -0.655 175.638 176.300 -0.011 0.000 1.114 152 D CA -0.256 53.737 54.000 -0.011 0.000 0.858 152 D CB 2.986 43.779 40.800 -0.010 0.000 1.544 152 D HN -0.051 nan 8.370 nan 0.000 0.471 153 M N 0.546 120.140 119.600 -0.011 0.000 2.501 153 M HA 0.314 4.795 4.480 0.001 0.000 0.293 153 M C -1.642 174.653 176.300 -0.009 0.000 1.192 153 M CA -0.341 54.953 55.300 -0.010 0.000 0.886 153 M CB 2.617 35.210 32.600 -0.011 0.000 1.710 153 M HN 0.181 nan 8.290 nan 0.000 0.457 154 T N 2.717 117.266 114.554 -0.009 0.000 2.890 154 T HA 0.537 4.888 4.350 0.001 0.000 0.295 154 T C -1.075 173.621 174.700 -0.007 0.000 0.993 154 T CA -0.533 61.562 62.100 -0.008 0.000 0.979 154 T CB 1.364 70.228 68.868 -0.007 0.000 0.967 154 T HN 0.389 nan 8.240 nan 0.000 0.441 155 V N 3.240 123.150 119.914 -0.007 0.000 2.398 155 V HA 0.396 4.516 4.120 0.001 0.000 0.286 155 V C 1.233 177.324 176.094 -0.005 0.000 1.026 155 V CA -0.505 61.792 62.300 -0.006 0.000 0.868 155 V CB 1.667 33.486 31.823 -0.005 0.000 0.982 155 V HN 1.049 nan 8.190 nan 0.000 0.443 156 S N 2.681 118.377 115.700 -0.005 0.000 2.483 156 S HA 0.150 4.621 4.470 0.001 0.000 0.221 156 S C 1.293 175.891 174.600 -0.004 0.000 1.030 156 S CA 0.467 58.664 58.200 -0.005 0.000 0.925 156 S CB 0.363 63.559 63.200 -0.006 0.000 0.795 156 S HN 0.829 nan 8.310 nan 0.000 0.511 157 G N 0.964 109.762 108.800 -0.003 0.000 2.756 157 G HA2 0.601 4.561 3.960 0.001 0.000 0.203 157 G HA3 0.601 4.561 3.960 0.001 0.000 0.203 157 G C -0.359 174.541 174.900 -0.001 0.000 2.015 157 G CA -0.029 45.070 45.100 -0.002 0.000 0.835 157 G HN 0.482 nan 8.290 nan 0.000 0.648 158 S N -1.096 114.604 115.700 -0.000 0.000 2.542 158 S HA 0.443 4.913 4.470 0.001 0.000 0.276 158 S C -1.192 173.408 174.600 0.000 0.000 1.148 158 S CA -0.482 57.718 58.200 0.001 0.000 0.886 158 S CB 1.671 64.873 63.200 0.002 0.000 1.109 158 S HN 0.380 nan 8.310 nan 0.000 0.458 159 I N 2.002 122.572 120.570 -0.001 0.000 2.353 159 I HA 0.294 4.464 4.170 0.001 0.000 0.293 159 I C -0.290 175.827 176.117 -0.000 0.000 0.992 159 I CA -0.337 60.962 61.300 -0.002 0.000 1.268 159 I CB 1.111 39.108 38.000 -0.004 0.000 1.387 159 I HN 0.577 nan 8.210 nan 0.000 0.478 160 D N 6.649 127.049 120.400 -0.000 0.000 2.467 160 D HA 0.349 4.989 4.640 0.001 0.000 0.220 160 D C -0.541 175.758 176.300 -0.001 0.000 1.103 160 D CA -0.411 53.589 54.000 0.001 0.000 0.886 160 D CB 0.791 41.593 40.800 0.004 0.000 1.025 160 D HN 0.287 nan 8.370 nan 0.000 0.514 161 V N 2.142 122.054 119.914 -0.003 0.000 2.617 161 V HA 0.696 4.817 4.120 0.001 0.000 0.298 161 V C -2.263 173.827 176.094 -0.007 0.000 1.048 161 V CA -2.080 60.215 62.300 -0.008 0.000 0.964 161 V CB 1.008 32.823 31.823 -0.012 0.000 1.004 161 V HN 0.371 nan 8.190 nan 0.000 0.466 162 P HA 0.312 nan 4.420 nan 0.000 0.267 162 P C -0.625 176.668 177.300 -0.012 0.000 1.205 162 P CA 0.038 63.133 63.100 -0.009 0.000 0.765 162 P CB 0.755 32.447 31.700 -0.013 0.000 0.828 163 V N 4.356 124.273 119.914 0.004 0.000 2.483 163 V HA 0.370 4.491 4.120 0.001 0.000 0.295 163 V C 0.146 176.264 176.094 0.039 0.000 1.035 163 V CA -0.444 61.866 62.300 0.016 0.000 0.896 163 V CB 1.454 33.293 31.823 0.027 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.107 121.947 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.854 4.340 0.001 0.000 0.270 164 Q C -0.751 175.465 176.000 0.360 0.000 1.035 164 Q CA -0.511 55.397 55.803 0.174 0.000 0.781 164 Q CB 2.706 31.501 28.738 0.094 0.000 1.261 164 Q HN 0.964 nan 8.270 nan 0.000 0.444 165 T N -0.023 114.703 114.554 0.287 0.000 2.895 165 T HA 0.794 5.145 4.350 0.001 0.000 0.283 165 T C -0.635 174.077 174.700 0.020 0.000 1.014 165 T CA -0.770 61.438 62.100 0.181 0.000 1.037 165 T CB 1.479 70.399 68.868 0.087 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.530 122.634 121.223 -0.199 0.000 2.482 166 L HA 0.632 4.972 4.340 0.001 0.000 0.263 166 L C -0.897 175.836 176.870 -0.228 0.000 0.957 166 L CA -0.240 54.356 54.840 -0.407 0.000 0.836 166 L CB 2.732 44.090 42.059 -1.168 0.000 1.324 166 L HN 0.941 nan 8.230 nan 0.000 0.406 167 T N 3.522 117.989 114.554 -0.146 0.000 3.064 167 T HA 0.437 4.787 4.350 0.001 0.000 0.367 167 T C -0.763 173.908 174.700 -0.048 0.000 1.202 167 T CA -0.308 61.751 62.100 -0.068 0.000 1.133 167 T CB 0.816 69.660 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.480 123.370 119.914 -0.040 0.000 2.406 168 V HA 0.251 4.371 4.120 0.001 0.000 0.272 168 V C 0.426 176.545 176.094 0.042 0.000 1.043 168 V CA -0.720 61.581 62.300 0.001 0.000 0.915 168 V CB 1.166 32.990 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.096 124.328 120.200 0.052 0.000 1.893 169 E HA 0.241 4.592 4.350 0.001 0.000 0.269 169 E C 1.143 177.794 176.600 0.086 0.000 1.129 169 E CA 0.006 56.445 56.400 0.065 0.000 0.904 169 E CB 1.231 30.961 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.003 125.882 122.820 0.098 0.000 2.032 170 A HA 0.033 4.353 4.320 0.001 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.402 53.506 52.037 0.112 0.000 0.645 170 A CB -0.339 18.738 19.000 0.128 0.000 0.807 170 A HN 0.756 nan 8.150 nan 0.000 0.453 171 G N -2.552 106.293 108.800 0.074 0.000 2.541 171 G HA2 0.059 4.020 3.960 0.001 0.000 0.686 171 G HA3 0.059 4.020 3.960 0.001 0.000 0.686 171 G C 0.059 174.956 174.900 -0.004 0.000 1.286 171 G CA -0.042 45.084 45.100 0.044 0.000 0.894 171 G HN 0.760 nan 8.290 nan 0.000 0.575 172 N N -0.912 117.764 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.487 4.740 0.001 0.000 0.242 172 N C 1.549 176.998 175.510 -0.102 0.000 0.983 172 N CA 3.232 56.221 53.050 -0.103 0.000 0.934 172 N CB -1.027 37.349 38.487 -0.186 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.500 108.271 108.800 -0.049 0.000 2.164 173 G HA2 -0.156 3.805 3.960 0.001 0.000 0.154 173 G HA3 -0.156 3.805 3.960 0.001 0.000 0.154 173 G C -0.419 174.487 174.900 0.011 0.000 1.014 173 G CA 0.124 45.209 45.100 -0.025 0.000 0.683 173 G HN 0.345 nan 8.290 nan 0.000 0.500 174 L N 1.197 122.437 121.223 0.030 0.000 2.307 174 L HA 0.819 5.160 4.340 0.001 0.000 0.282 174 L C 0.019 176.970 176.870 0.136 0.000 1.051 174 L CA -0.566 54.334 54.840 0.101 0.000 0.804 174 L CB 1.668 43.805 42.059 0.129 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.594 124.508 119.800 0.190 0.000 2.353 175 Q HA 0.613 4.954 4.340 0.001 0.000 0.268 175 Q C -1.961 174.172 176.000 0.221 0.000 1.045 175 Q CA -0.721 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.700 30.553 28.738 0.192 0.000 1.305 175 Q HN 0.725 nan 8.270 nan 0.000 0.447 176 L N 2.662 123.966 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 0.001 0.000 0.275 176 L C -0.496 176.415 176.870 0.068 0.000 0.998 176 L CA -0.776 54.099 54.840 0.060 0.000 0.820 176 L CB 2.045 44.095 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.078 123.938 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 0.001 0.000 0.254 177 Q C -1.429 174.602 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.176 55.803 0.101 0.000 0.798 177 Q CB 1.482 30.358 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.273 123.504 121.223 0.014 0.000 2.325 178 L HA 0.536 4.876 4.340 0.001 0.000 0.279 178 L C 0.176 177.153 176.870 0.178 0.000 1.054 178 L CA -0.063 54.831 54.840 0.089 0.000 0.804 178 L CB 1.842 43.945 42.059 0.074 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.274 116.957 114.554 0.214 0.000 3.008 179 T HA 0.260 4.611 4.350 0.001 0.000 0.328 179 T C -0.499 174.279 174.700 0.129 0.000 1.020 179 T CA -0.724 61.489 62.100 0.189 0.000 1.043 179 T CB 0.772 69.700 68.868 0.099 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.409 123.880 120.400 0.118 0.000 2.234 180 K HA 0.416 4.736 4.320 0.001 0.000 0.277 180 K C -0.699 175.845 176.600 -0.094 0.000 1.038 180 K CA -0.617 55.595 56.287 -0.126 0.000 0.888 180 K CB 0.605 32.781 32.500 -0.540 0.000 1.091 180 K HN 0.412 nan 8.250 nan 0.000 0.467 181 K N 3.186 123.538 120.400 -0.080 0.000 2.345 181 K HA 0.150 4.470 4.320 0.001 0.000 0.255 181 K C -0.374 176.192 176.600 -0.057 0.000 0.934 181 K CA -0.745 55.512 56.287 -0.050 0.000 0.801 181 K CB 1.323 33.810 32.500 -0.022 0.000 1.137 181 K HN 0.805 nan 8.250 nan 0.000 0.424 182 N N 2.419 121.088 118.700 -0.052 0.000 2.741 182 N HA -0.244 4.496 4.740 0.001 0.000 0.250 182 N C -0.762 174.707 175.510 -0.068 0.000 1.115 182 N CA 0.930 53.950 53.050 -0.050 0.000 0.724 182 N CB -1.049 37.416 38.487 -0.037 0.000 1.090 182 N HN 0.945 nan 8.380 nan 0.000 0.558 183 N N -1.736 116.905 118.700 -0.100 0.000 2.693 183 N HA -0.275 4.465 4.740 0.001 0.000 0.249 183 N C 0.032 175.478 175.510 -0.106 0.000 1.119 183 N CA 1.532 54.507 53.050 -0.125 0.000 0.717 183 N CB -0.643 37.787 38.487 -0.096 0.000 1.071 183 N HN 0.786 nan 8.380 nan 0.000 0.555 184 D N -0.671 119.674 120.400 -0.091 0.000 3.018 184 D HA 0.138 4.779 4.640 0.001 0.000 0.198 184 D C -0.095 176.199 176.300 -0.009 0.000 1.474 184 D CA -0.211 53.765 54.000 -0.039 0.000 1.429 184 D CB 0.079 40.853 40.800 -0.043 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.511 123.749 121.223 0.024 0.000 2.319 185 L HA 0.511 4.851 4.340 0.001 0.000 0.280 185 L C -1.162 175.598 176.870 -0.184 0.000 1.099 185 L CA -0.118 54.712 54.840 -0.017 0.000 0.828 185 L CB 1.161 43.265 42.059 0.075 0.000 1.150 185 L HN 0.006 nan 8.230 nan 0.000 0.442 186 V N 6.701 126.384 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 0.001 0.000 0.304 186 V C -0.083 175.860 176.094 -0.252 0.000 1.042 186 V CA -0.568 61.518 62.300 -0.357 0.000 0.877 186 V CB 1.698 33.207 31.823 -0.523 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.536 125.061 120.570 -0.074 0.000 2.354 187 I HA 0.378 4.548 4.170 0.001 0.000 0.286 187 I C -0.397 175.728 176.117 0.013 0.000 1.007 187 I CA -0.710 60.574 61.300 -0.027 0.000 1.167 187 I CB 1.816 39.803 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.328 127.243 119.914 0.002 0.000 2.461 188 V HA 0.335 4.455 4.120 0.001 0.000 0.275 188 V C 0.356 176.314 176.094 -0.227 0.000 1.047 188 V CA -0.488 61.753 62.300 -0.099 0.000 0.955 188 V CB 0.963 32.693 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.143 124.540 120.500 -0.171 0.000 2.265 189 R HA 0.485 4.826 4.340 0.001 0.000 0.328 189 R C -1.149 174.986 176.300 -0.275 0.000 0.969 189 R CA -0.398 55.603 56.100 -0.164 0.000 0.832 189 R CB 1.212 31.567 30.300 0.091 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.508 123.311 119.950 -0.246 0.000 2.427 190 F HA 0.334 4.861 4.527 0.001 0.000 0.352 190 F C 0.120 175.614 175.800 -0.510 0.000 1.100 190 F CA 0.330 58.228 58.000 -0.170 0.000 1.191 190 F CB 0.449 39.455 39.000 0.009 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.314 120.429 119.950 0.274 0.000 2.662 191 F HA 0.732 5.259 4.527 0.001 0.000 0.312 191 F C 0.518 176.402 175.800 0.141 0.000 1.113 191 F CA -0.667 57.436 58.000 0.171 0.000 0.951 191 F CB 1.618 40.682 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.743 109.736 108.800 0.321 0.000 2.482 192 G HA2 0.169 4.130 3.960 0.001 0.000 0.214 192 G HA3 0.169 4.130 3.960 0.001 0.000 0.214 192 G C -1.203 173.772 174.900 0.124 0.000 1.271 192 G CA -0.498 44.710 45.100 0.180 0.000 0.944 192 G HN 0.993 nan 8.290 nan 0.000 0.568 193 S N -0.970 114.770 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 0.001 0.000 0.262 193 S C -0.324 174.258 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.374 58.200 0.030 0.000 1.072 193 S CB 1.611 64.828 63.200 0.028 0.000 1.097 193 S HN 1.616 nan 8.310 nan 0.000 0.468 194 V N 4.406 124.273 119.914 -0.078 0.000 2.614 194 V HA 0.736 4.857 4.120 0.001 0.000 0.291 194 V C -0.098 175.865 176.094 -0.218 0.000 1.049 194 V CA 0.427 62.609 62.300 -0.195 0.000 1.038 194 V CB 1.139 32.742 31.823 -0.367 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.498 119.055 115.700 -0.239 0.000 2.541 195 S HA 0.547 5.017 4.470 0.001 0.000 0.271 195 S C -0.579 173.872 174.600 -0.249 0.000 1.133 195 S CA -0.652 57.415 58.200 -0.222 0.000 0.876 195 S CB 1.244 64.356 63.200 -0.147 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.409 118.141 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 0.001 0.000 0.265 196 N C -1.271 174.043 175.510 -0.327 0.000 1.100 196 N CA 0.929 53.826 53.050 -0.255 0.000 0.715 196 N CB -1.258 37.111 38.487 -0.196 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.037 120.360 120.570 -0.412 0.000 2.752 197 I HA 0.346 4.516 4.170 0.001 0.000 0.295 197 I C -0.975 174.884 176.117 -0.431 0.000 1.219 197 I CA -0.338 60.663 61.300 -0.500 0.000 1.030 197 I CB 1.941 39.495 38.000 -0.743 0.000 1.259 197 I HN 0.176 nan 8.210 nan 0.000 0.423 198 Q N 4.463 124.052 119.800 -0.352 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.001 0.000 0.269 198 Q C -1.026 175.082 176.000 0.181 0.000 1.051 198 Q CA -1.197 54.508 55.803 -0.163 0.000 0.869 198 Q CB 1.889 30.370 28.738 -0.428 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.344 120.191 120.400 0.225 0.000 2.412 199 K HA 0.333 4.654 4.320 0.001 0.000 0.281 199 K C 0.556 177.081 176.600 -0.124 0.000 1.027 199 K CA 0.459 56.827 56.287 0.135 0.000 0.989 199 K CB 0.220 32.816 32.500 0.159 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.367 110.669 108.800 -0.830 0.000 2.179 200 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 200 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 200 G C -0.760 173.813 174.900 -0.545 0.000 0.977 200 G CA -0.106 44.215 45.100 -1.298 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 0.999 122.084 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 0.000 0.000 0.316 201 W C 0.603 177.047 176.519 -0.124 0.000 1.164 201 W CA -0.746 56.495 57.345 -0.173 0.000 1.204 201 W CB 0.567 29.960 29.460 -0.112 0.000 1.213 201 W HN 0.223 nan 8.180 nan 0.000 0.539 202 N N 2.660 121.410 118.700 0.083 0.000 2.492 202 N HA 0.149 4.889 4.740 0.001 0.000 0.260 202 N C -0.270 175.328 175.510 0.146 0.000 1.215 202 N CA 0.035 53.128 53.050 0.071 0.000 0.923 202 N CB 0.442 38.964 38.487 0.059 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.473 122.137 119.600 0.107 0.000 2.146 203 M HA 0.055 4.535 4.480 0.001 0.000 0.352 203 M C 1.629 178.020 176.300 0.153 0.000 1.343 203 M CA -0.346 55.019 55.300 0.109 0.000 1.115 203 M CB 1.060 33.719 32.600 0.098 0.000 1.657 203 M HN 0.786 nan 8.290 nan 0.000 0.471 204 S N 2.660 118.434 115.700 0.123 0.000 2.381 204 S HA -0.144 4.326 4.470 0.001 0.000 0.230 204 S C 1.154 175.839 174.600 0.142 0.000 1.052 204 S CA 1.185 59.459 58.200 0.123 0.000 1.068 204 S CB -1.040 62.196 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.297 110.175 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 0.001 0.000 0.264 205 G HA3 0.409 4.369 3.960 0.001 0.000 0.264 205 G C -0.170 174.858 174.900 0.214 0.000 1.460 205 G CA -0.058 45.120 45.100 0.131 0.000 1.060 205 G HN 0.436 nan 8.290 nan 0.000 0.543 206 T N 0.159 114.818 114.554 0.175 0.000 2.937 206 T HA 0.111 4.461 4.350 0.001 0.000 0.316 206 T C -0.592 174.323 174.700 0.359 0.000 1.079 206 T CA 0.338 62.561 62.100 0.205 0.000 1.131 206 T CB 0.526 69.463 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.202 122.519 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 0.000 0.000 0.347 207 W C -0.365 176.174 176.519 0.033 0.000 1.136 207 W CA -1.316 56.051 57.345 0.037 0.000 1.286 207 W CB 0.346 29.829 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.206 123.246 119.914 0.210 0.000 2.585 208 V HA -0.075 4.045 4.120 0.001 0.000 0.296 208 V C -0.037 176.169 176.094 0.186 0.000 1.035 208 V CA -0.328 62.056 62.300 0.141 0.000 1.084 208 V CB -0.308 31.573 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.143 123.634 120.400 0.152 0.000 2.423 209 D HA 0.100 4.740 4.640 0.001 0.000 0.238 209 D C 1.181 177.623 176.300 0.236 0.000 1.142 209 D CA -0.076 54.030 54.000 0.178 0.000 0.884 209 D CB 0.473 41.361 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.925 122.542 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 0.001 0.000 0.246 210 R C -0.857 175.548 176.300 0.174 0.000 1.146 210 R CA 1.390 57.591 56.100 0.168 0.000 0.962 210 R CB -0.720 29.655 30.300 0.124 0.000 0.863 210 R HN 0.426 nan 8.270 nan 0.000 0.442 211 P HA -0.066 nan 4.420 nan 0.000 0.230 211 P C 0.185 177.486 177.300 0.003 0.000 1.158 211 P CA 1.144 64.302 63.100 0.097 0.000 0.769 211 P CB 0.105 31.861 31.700 0.093 0.000 0.807 212 F N -1.248 118.760 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 0.001 0.000 0.304 212 F C 1.236 177.150 175.800 0.190 0.000 1.094 212 F CA -0.415 57.667 58.000 0.136 0.000 1.275 212 F CB 0.180 39.257 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.434 123.103 120.500 0.280 0.000 2.442 213 R HA 0.151 4.492 4.340 0.001 0.000 0.291 213 R C -2.355 174.060 176.300 0.191 0.000 1.069 213 R CA -1.416 54.804 56.100 0.200 0.000 1.022 213 R CB -0.109 30.282 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.142 nan 4.420 nan 0.000 0.280 214 P C -0.324 177.041 177.300 0.108 0.000 1.272 214 P CA -0.350 62.863 63.100 0.187 0.000 0.819 214 P CB 1.000 32.798 31.700 0.162 0.000 1.122 215 A N 0.490 123.373 122.820 0.106 0.000 1.929 215 A HA 0.296 4.616 4.320 0.001 0.000 0.216 215 A C 1.202 178.818 177.584 0.053 0.000 1.176 215 A CA 1.723 53.803 52.037 0.071 0.000 0.628 215 A CB -0.998 18.042 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.501 121.350 122.820 0.052 0.000 2.435 216 A HA 0.588 4.908 4.320 0.001 0.000 0.296 216 A C -0.210 177.377 177.584 0.004 0.000 1.147 216 A CA -0.204 51.849 52.037 0.027 0.000 0.775 216 A CB 0.732 19.749 19.000 0.029 0.000 1.340 216 A HN 0.926 nan 8.150 nan 0.000 0.427 217 V N 1.719 121.626 119.914 -0.013 0.000 2.458 217 V HA 0.157 4.278 4.120 0.001 0.000 0.287 217 V C -0.530 175.534 176.094 -0.049 0.000 1.009 217 V CA 0.354 62.634 62.300 -0.034 0.000 1.091 217 V CB 0.297 32.106 31.823 -0.023 0.000 0.960 217 V HN 0.710 nan 8.190 nan 0.000 0.476 218 Q N 5.114 124.856 119.800 -0.097 0.000 2.340 218 Q HA 0.378 4.718 4.340 0.001 0.000 0.259 218 Q C -0.206 175.751 176.000 -0.072 0.000 0.964 218 Q CA -0.080 55.651 55.803 -0.119 0.000 0.900 218 Q CB 1.631 30.197 28.738 -0.288 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.808 119.490 115.700 -0.029 0.000 2.400 219 S HA 0.395 4.865 4.470 0.001 0.000 0.295 219 S C 0.139 174.760 174.600 0.034 0.000 1.113 219 S CA -0.443 57.788 58.200 0.051 0.000 1.064 219 S CB 0.155 63.287 63.200 -0.112 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.892 125.192 121.223 0.128 0.000 2.305 220 L HA 0.478 4.818 4.340 0.001 0.000 0.284 220 L C -0.426 176.511 176.870 0.111 0.000 1.013 220 L CA -0.914 53.996 54.840 0.117 0.000 0.819 220 L CB 1.467 43.613 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.461 122.354 119.914 -0.035 0.000 2.530 221 V HA 0.612 4.733 4.120 0.001 0.000 0.282 221 V C 0.772 176.593 176.094 -0.456 0.000 1.048 221 V CA -0.199 61.950 62.300 -0.252 0.000 0.997 221 V CB 1.096 32.793 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.306 110.374 108.800 -1.219 0.000 3.013 222 G HA2 0.611 4.571 3.960 0.001 0.000 0.278 222 G HA3 0.611 4.571 3.960 0.001 0.000 0.278 222 G C -1.420 172.787 174.900 -1.156 0.000 1.353 222 G CA -0.438 43.652 45.100 -1.682 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.714 117.915 119.070 -0.736 0.000 2.894 223 H HA 0.398 4.954 4.556 0.001 0.000 0.367 223 H C -1.294 173.977 175.328 -0.096 0.000 1.144 223 H CA -0.577 55.288 56.048 -0.306 0.000 1.180 223 H CB 1.916 31.586 29.762 -0.154 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.422 122.130 119.950 -0.403 0.000 2.413 224 F HA 0.326 4.854 4.527 0.001 0.000 0.359 224 F C 1.061 176.712 175.800 -0.249 0.000 1.122 224 F CA -0.369 57.503 58.000 -0.213 0.000 1.160 224 F CB 0.681 39.591 39.000 -0.151 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.897 125.800 122.820 0.138 0.000 2.548 225 A HA 0.406 4.726 4.320 0.001 0.000 0.247 225 A C 1.366 179.029 177.584 0.133 0.000 1.067 225 A CA 0.609 52.745 52.037 0.165 0.000 0.757 225 A CB -0.714 18.373 19.000 0.145 0.000 0.996 225 A HN 1.553 nan 8.150 nan 0.000 0.504 226 G N 2.208 111.097 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 226 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 226 G C 0.403 175.364 174.900 0.102 0.000 0.977 226 G CA 0.759 45.925 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.536 120.034 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 0.001 0.000 0.239 227 R C 0.016 176.421 176.300 0.175 0.000 1.351 227 R CA -0.183 55.971 56.100 0.089 0.000 1.052 227 R CB 0.506 30.821 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.149 119.342 120.400 0.153 0.000 2.479 228 D HA 0.003 4.643 4.640 0.001 0.000 0.218 228 D C -0.232 176.191 176.300 0.205 0.000 1.177 228 D CA -0.217 53.920 54.000 0.228 0.000 0.830 228 D CB 0.215 41.097 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.057 113.585 114.554 0.145 0.000 2.875 229 T HA 0.633 4.983 4.350 0.001 0.000 0.284 229 T C 0.302 175.189 174.700 0.312 0.000 0.995 229 T CA -0.608 61.612 62.100 0.200 0.000 1.060 229 T CB 1.824 70.763 68.868 0.119 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.550 117.445 115.700 0.324 0.000 2.671 230 S HA 0.911 5.381 4.470 0.001 0.000 0.299 230 S C -0.869 173.864 174.600 0.221 0.000 1.116 230 S CA -1.073 57.232 58.200 0.175 0.000 0.912 230 S CB 1.352 64.600 63.200 0.080 0.000 1.130 230 S HN 1.084 nan 8.310 nan 0.000 0.501 231 F N -1.506 118.296 119.950 -0.247 0.000 2.664 231 F HA 0.788 5.316 4.527 0.001 0.000 0.317 231 F C -0.901 174.702 175.800 -0.329 0.000 1.108 231 F CA -0.904 56.888 58.000 -0.347 0.000 0.957 231 F CB 1.473 40.110 39.000 -0.606 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.441 120.302 119.070 -0.347 0.000 2.954 232 H HA 0.650 5.206 4.556 0.001 0.000 0.361 232 H C -2.110 173.159 175.328 -0.099 0.000 1.122 232 H CA -1.057 54.827 56.048 -0.273 0.000 1.217 232 H CB 2.164 31.809 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.741 121.301 120.570 -0.016 0.000 2.433 233 I HA 0.363 4.533 4.170 0.001 0.000 0.292 233 I C -0.926 175.265 176.117 0.122 0.000 1.001 233 I CA -0.685 60.651 61.300 0.060 0.000 1.119 233 I CB 1.769 39.931 38.000 0.271 0.000 1.289 233 I HN 0.285 nan 8.210 nan 0.000 0.438 234 D N 7.051 127.541 120.400 0.151 0.000 2.380 234 D HA 0.394 5.034 4.640 0.001 0.000 0.230 234 D C -0.115 176.209 176.300 0.039 0.000 1.154 234 D CA 0.187 54.266 54.000 0.132 0.000 0.859 234 D CB 1.066 41.999 40.800 0.222 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.410 123.953 120.570 -0.045 0.000 2.256 235 I HA 0.062 4.232 4.170 0.001 0.000 0.294 235 I C 0.633 176.682 176.117 -0.113 0.000 1.127 235 I CA -0.603 60.627 61.300 -0.116 0.000 1.247 235 I CB -0.035 37.845 38.000 -0.201 0.000 1.460 235 I HN 0.055 nan 8.210 nan 0.000 0.511 236 N N 7.763 126.402 118.700 -0.101 0.000 2.415 236 N HA 0.082 4.822 4.740 0.001 0.000 0.248 236 N C -1.622 173.854 175.510 -0.057 0.000 1.271 236 N CA -1.152 51.853 53.050 -0.074 0.000 0.913 236 N CB 0.390 38.825 38.487 -0.088 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.716 178.044 177.300 0.048 0.000 1.147 237 P CA 1.054 64.168 63.100 0.023 0.000 0.790 237 P CB 0.081 31.802 31.700 0.034 0.000 0.780 238 N N -1.035 117.688 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 0.001 0.000 0.188 238 N C 1.329 176.936 175.510 0.161 0.000 1.134 238 N CA 1.017 54.141 53.050 0.123 0.000 0.878 238 N CB -0.794 37.801 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.063 108.871 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.658 3.960 0.001 0.000 0.236 239 G HA3 -0.303 3.658 3.960 0.001 0.000 0.236 239 G C 0.012 174.698 174.900 -0.356 0.000 0.987 239 G CA 0.287 45.392 45.100 0.009 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.266 115.442 115.700 -0.874 0.000 2.531 240 S HA 0.605 5.076 4.470 0.001 0.000 0.279 240 S C 0.053 174.303 174.600 -0.584 0.000 1.305 240 S CA -0.242 57.131 58.200 -1.377 0.000 1.058 240 S CB 1.360 63.708 63.200 -1.420 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.090 123.396 120.570 -0.440 0.000 2.306 241 I HA 0.254 4.425 4.170 0.001 0.000 0.288 241 I C 0.155 176.237 176.117 -0.058 0.000 1.036 241 I CA -0.177 61.037 61.300 -0.144 0.000 1.221 241 I CB 1.132 39.113 38.000 -0.031 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.364 119.917 114.554 -0.003 0.000 2.744 242 T HA 0.137 4.488 4.350 0.001 0.000 0.291 242 T C -0.436 174.264 174.700 -0.001 0.000 0.957 242 T CA -0.419 61.679 62.100 -0.003 0.000 1.002 242 T CB 0.706 69.598 68.868 0.041 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.779 124.939 121.300 -0.234 0.000 2.216 243 W HA 0.210 4.870 4.660 0.001 0.000 0.326 243 W C -1.261 174.973 176.519 -0.475 0.000 1.319 243 W CA -0.831 56.390 57.345 -0.205 0.000 1.213 243 W CB 0.483 29.866 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.714 125.510 121.300 -0.840 0.000 1.832 244 W HA 0.293 4.954 4.660 0.001 0.000 0.297 244 W C 0.658 176.794 176.519 -0.639 0.000 0.891 244 W CA -0.407 56.547 57.345 -0.652 0.000 2.000 244 W CB 0.312 29.320 29.460 -0.752 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.469 108.714 108.800 -0.925 0.000 2.671 245 G HA2 0.665 4.625 3.960 0.001 0.000 0.275 245 G HA3 0.665 4.625 3.960 0.001 0.000 0.275 245 G C -0.364 174.691 174.900 0.258 0.000 1.368 245 G CA -0.538 44.407 45.100 -0.257 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.386 122.655 122.820 0.369 0.000 2.351 246 A HA 0.466 4.786 4.320 0.001 0.000 0.257 246 A C 0.253 178.030 177.584 0.321 0.000 1.087 246 A CA -0.528 51.679 52.037 0.283 0.000 0.798 246 A CB 0.021 19.119 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.553 119.351 118.700 0.164 0.000 2.411 247 N HA 0.165 4.906 4.740 0.001 0.000 0.265 247 N C -0.684 174.797 175.510 -0.049 0.000 1.266 247 N CA 0.731 53.805 53.050 0.040 0.000 0.889 247 N CB -0.020 38.459 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.656 122.136 120.570 -0.151 0.000 2.377 248 I HA 0.151 4.322 4.170 0.001 0.000 0.293 248 I C 0.599 176.588 176.117 -0.212 0.000 0.987 248 I CA -0.917 60.259 61.300 -0.206 0.000 1.185 248 I CB 1.233 39.062 38.000 -0.285 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.151 125.448 120.400 -0.171 0.000 2.403 249 D HA 0.157 4.797 4.640 0.001 0.000 0.278 249 D C 0.785 176.995 176.300 -0.149 0.000 1.230 249 D CA -0.362 53.547 54.000 -0.151 0.000 1.062 249 D CB 0.551 41.280 40.800 -0.118 0.000 1.119 249 D HN 0.302 nan 8.370 nan 0.000 0.557 250 K N -1.245 119.082 120.400 -0.122 0.000 2.209 250 K HA -0.023 4.297 4.320 0.001 0.000 0.204 250 K C 0.209 176.750 176.600 -0.098 0.000 1.048 250 K CA 0.947 57.170 56.287 -0.107 0.000 0.940 250 K CB -0.460 31.988 32.500 -0.086 0.000 0.729 250 K HN 0.411 nan 8.250 nan 0.000 0.451 251 T N 4.221 118.717 114.554 -0.097 0.000 2.799 251 T HA 0.121 4.472 4.350 0.001 0.000 0.296 251 T C -2.388 172.253 174.700 -0.099 0.000 0.947 251 T CA -1.274 60.774 62.100 -0.087 0.000 1.141 251 T CB 0.984 69.803 68.868 -0.081 0.000 0.891 251 T HN 0.042 nan 8.240 nan 0.000 0.533 252 P HA 0.492 nan 4.420 nan 0.000 0.292 252 P C -0.882 176.388 177.300 -0.050 0.000 1.287 252 P CA -0.659 62.396 63.100 -0.074 0.000 0.800 252 P CB 0.567 32.235 31.700 -0.053 0.000 0.945 253 I N 1.965 122.510 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 0.001 0.000 0.291 253 I C 0.620 176.805 176.117 0.112 0.000 0.992 253 I CA -1.010 60.298 61.300 0.013 0.000 1.154 253 I CB 1.554 39.506 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.226 127.116 122.820 0.117 0.000 2.545 254 A HA 0.424 4.744 4.320 0.001 0.000 0.253 254 A C 0.460 178.139 177.584 0.159 0.000 1.074 254 A CA 0.028 52.142 52.037 0.128 0.000 0.760 254 A CB -0.511 18.559 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.052 116.672 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 0.001 0.000 0.283 255 T C -0.316 174.458 174.700 0.123 0.000 0.988 255 T CA -0.939 61.199 62.100 0.063 0.000 0.957 255 T CB 1.074 69.867 68.868 -0.126 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.643 122.204 120.500 0.101 0.000 2.725 256 R HA 0.903 5.244 4.340 0.001 0.000 0.277 256 R C -0.131 176.198 176.300 0.049 0.000 0.987 256 R CA -0.731 55.386 56.100 0.029 0.000 0.901 256 R CB 2.202 32.508 30.300 0.009 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.143 109.998 108.800 0.092 0.000 2.347 257 G HA2 0.123 4.083 3.960 0.001 0.000 0.303 257 G HA3 0.123 4.083 3.960 0.001 0.000 0.303 257 G C -1.877 173.151 174.900 0.213 0.000 1.481 257 G CA -0.935 44.257 45.100 0.154 0.000 0.914 257 G HN 0.363 nan 8.290 nan 0.000 0.638 258 N N -0.718 118.046 118.700 0.107 0.000 2.354 258 N HA 0.726 5.467 4.740 0.001 0.000 0.287 258 N C -0.023 175.516 175.510 0.048 0.000 1.016 258 N CA 0.262 53.334 53.050 0.038 0.000 0.871 258 N CB 2.191 40.680 38.487 0.003 0.000 1.299 258 N HN 0.977 nan 8.380 nan 0.000 0.482 259 G N 0.125 108.937 108.800 0.021 0.000 2.666 259 G HA2 0.508 4.468 3.960 0.001 0.000 0.303 259 G HA3 0.508 4.468 3.960 0.001 0.000 0.303 259 G C -0.984 173.940 174.900 0.040 0.000 1.412 259 G CA -0.401 44.724 45.100 0.041 0.000 0.979 259 G HN 0.392 nan 8.290 nan 0.000 0.507 260 S N 0.456 116.159 115.700 0.005 0.000 2.509 260 S HA 0.812 5.283 4.470 0.001 0.000 0.297 260 S C -0.956 173.630 174.600 -0.024 0.000 1.118 260 S CA -0.497 57.670 58.200 -0.056 0.000 1.074 260 S CB 1.042 64.154 63.200 -0.147 0.000 1.038 260 S HN 0.823 nan 8.310 nan 0.000 0.498 261 Y N -0.424 119.750 120.300 -0.211 0.000 2.609 261 Y HA 0.778 5.329 4.550 0.001 0.000 0.336 261 Y C -2.062 173.736 175.900 -0.169 0.000 1.129 261 Y CA -1.716 56.254 58.100 -0.217 0.000 1.040 261 Y CB 0.532 38.946 38.460 -0.077 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.003 122.996 119.950 0.072 0.000 2.420 262 F HA 0.531 5.058 4.527 0.001 0.000 0.342 262 F C 0.929 176.785 175.800 0.094 0.000 1.113 262 F CA -1.238 56.755 58.000 -0.013 0.000 1.059 262 F CB 1.369 40.371 39.000 0.004 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.159 121.854 120.570 0.208 0.000 2.206 263 I HA -0.117 4.053 4.170 0.001 0.000 0.239 263 I C 1.249 177.442 176.117 0.127 0.000 1.078 263 I CA 0.825 62.234 61.300 0.181 0.000 1.367 263 I CB -0.168 37.882 38.000 0.084 0.000 1.078 263 I HN 0.468 nan 8.210 nan 0.000 0.413 264 K N 0.000 120.437 120.400 0.062 0.000 2.780 264 K HA 0.000 4.320 4.320 0.001 0.000 0.191 264 K CA 0.000 56.293 56.287 0.009 0.000 0.838 264 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543