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_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 2.322 122.877 120.570 -0.026 0.000 2.330 3 I HA 0.400 4.571 4.170 0.000 0.000 0.289 3 I C 0.289 176.362 176.117 -0.074 0.000 1.001 3 I CA -0.751 60.523 61.300 -0.042 0.000 1.193 3 I CB 1.544 39.505 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 4.651 4.320 0.000 0.000 0.276 4 K C -0.685 175.657 176.600 -0.430 0.000 1.080 4 K CA -0.398 55.762 56.287 -0.213 0.000 0.910 4 K CB 0.608 33.056 32.500 -0.086 0.000 1.163 4 K HN 0.557 nan 8.250 nan 0.000 0.465 5 N N 1.968 120.357 118.700 -0.518 0.000 2.518 5 N HA 0.246 4.987 4.740 0.000 0.000 0.283 5 N C -0.134 175.005 175.510 -0.618 0.000 1.119 5 N CA -0.214 52.510 53.050 -0.544 0.000 0.983 5 N CB 0.676 38.478 38.487 -1.142 0.000 1.139 5 N HN 0.380 nan 8.380 nan 0.000 0.465 6 F N -0.946 119.139 119.950 0.225 0.000 2.347 6 F HA 0.140 4.667 4.527 0.000 0.000 0.266 6 F C 1.282 177.111 175.800 0.049 0.000 0.884 6 F CA -0.241 57.845 58.000 0.144 0.000 1.123 6 F CB 0.157 39.192 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 -0.065 0.000 4.320 7 T HA 0.260 4.610 4.350 0.000 0.000 0.221 7 T C -1.014 173.202 174.700 -0.807 0.000 0.896 7 T CA 0.554 62.425 62.100 -0.383 0.000 0.928 7 T CB -1.634 66.995 68.868 -0.398 0.000 1.369 7 T HN -0.095 nan 8.240 nan 0.000 0.836 8 F N 0.863 120.803 119.950 -0.016 0.000 2.608 8 F HA 0.488 5.016 4.527 0.000 0.000 0.309 8 F C -0.048 175.851 175.800 0.165 0.000 1.103 8 F CA -2.493 55.493 58.000 -0.023 0.000 0.954 8 F CB 1.202 39.977 39.000 -0.375 0.000 1.267 8 F HN 0.265 nan 8.300 nan 0.000 0.444 9 F N 0.278 120.390 119.950 0.270 0.000 2.450 9 F HA 0.653 5.180 4.527 0.000 0.000 0.339 9 F C -0.124 175.861 175.800 0.308 0.000 1.146 9 F CA -0.282 57.857 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 4.647 120.463 115.700 0.193 0.000 2.566 10 S HA 0.309 4.779 4.470 0.000 0.000 0.324 10 S C -1.968 172.676 174.600 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 64.733 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 0.668 178.008 177.300 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 -1.124 117.571 118.700 -0.008 0.000 2.322 12 N HA 0.047 4.787 4.740 0.000 0.000 0.194 12 N C -0.054 175.447 175.510 -0.014 0.000 1.126 12 N CA 0.290 53.330 53.050 -0.017 0.000 0.845 12 N CB -0.180 38.278 38.487 -0.049 0.000 0.976 12 N HN -0.093 nan 8.380 nan 0.000 0.475 13 S N -0.797 114.905 115.700 0.005 0.000 3.521 13 S HA -0.154 4.317 4.470 0.000 0.000 0.328 13 S C 1.205 175.799 174.600 -0.010 0.000 1.165 13 S CA 1.436 59.648 58.200 0.019 0.000 0.941 13 S CB -1.730 61.492 63.200 0.036 0.000 0.951 13 S HN 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.939 110.577 114.554 -0.063 0.000 3.029 14 T HA 0.267 4.617 4.350 0.000 0.000 0.256 14 T C 1.093 175.689 174.700 -0.175 0.000 0.914 14 T CA 0.327 62.376 62.100 -0.085 0.000 0.880 14 T CB 0.084 68.906 68.868 -0.077 0.000 1.246 14 T HN 0.178 nan 8.240 nan 0.000 0.523 15 E N 1.784 121.795 120.200 -0.314 0.000 2.021 15 E HA -0.002 4.348 4.350 0.000 0.000 0.200 15 E C -0.390 175.699 176.600 -0.852 0.000 1.015 15 E CA 1.541 57.517 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 0.632 nan 8.360 nan 0.000 0.454 16 F N 0.611 120.533 119.950 -0.047 0.000 2.449 16 F HA 0.341 4.868 4.527 0.000 0.000 0.344 16 F C -2.266 173.570 175.800 0.059 0.000 1.180 16 F CA -2.757 55.221 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 0.285 17 P C -0.700 176.819 177.300 0.364 0.000 1.259 17 P CA -0.422 62.806 63.100 0.214 0.000 0.794 17 P CB 2.303 34.083 31.700 0.132 0.000 0.940 18 V N 3.495 123.596 119.914 0.312 0.000 2.384 18 V HA 0.707 4.827 4.120 0.000 0.000 0.287 18 V C 0.316 176.460 176.094 0.084 0.000 1.020 18 V CA -0.208 62.251 62.300 0.265 0.000 0.850 18 V CB 0.864 32.818 31.823 0.218 0.000 0.987 18 V HN 0.736 nan 8.190 nan 0.000 0.436 19 G N 3.891 112.698 108.800 0.011 0.000 2.535 19 G HA2 0.388 4.348 3.960 0.000 0.000 0.303 19 G HA3 0.388 4.348 3.960 0.000 0.000 0.303 19 G C 1.076 175.949 174.900 -0.045 0.000 1.237 19 G CA 0.184 45.284 45.100 -0.000 0.000 0.986 19 G HN 1.191 nan 8.290 nan 0.000 0.494 20 S N 0.226 115.927 115.700 0.001 0.000 2.370 20 S HA -0.222 4.248 4.470 0.000 0.000 0.226 20 S C 1.984 176.585 174.600 0.001 0.000 1.033 20 S CA 1.790 60.005 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 2.814 121.503 118.700 -0.018 0.000 2.216 21 N HA -0.120 4.620 4.740 0.000 0.000 0.183 21 N C 1.193 176.637 175.510 -0.110 0.000 1.017 21 N CA 1.571 54.608 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 0.645 nan 8.380 nan 0.000 0.428 22 N N 0.727 119.288 118.700 -0.231 0.000 2.142 22 N HA -0.095 4.645 4.740 0.000 0.000 0.186 22 N C 0.923 176.178 175.510 -0.425 0.000 1.023 22 N CA 1.312 54.077 53.050 -0.474 0.000 0.852 22 N CB -0.066 37.857 38.487 -0.939 0.000 0.998 22 N HN 0.177 nan 8.380 nan 0.000 0.424 23 D N -0.204 119.989 120.400 -0.345 0.000 2.162 23 D HA 0.011 4.652 4.640 0.000 0.000 0.203 23 D C 2.106 178.118 176.300 -0.480 0.000 0.967 23 D CA 0.664 54.378 54.000 -0.477 0.000 0.840 23 D CB -0.555 40.038 40.800 -0.345 0.000 0.972 23 D HN 0.294 nan 8.370 nan 0.000 0.482 24 G N 0.762 109.478 108.800 -0.140 0.000 2.440 24 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 24 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 24 G C 1.634 176.519 174.900 -0.026 0.000 1.154 24 G CA 0.697 45.817 45.100 0.033 0.000 0.767 24 G HN 0.261 nan 8.290 nan 0.000 0.552 25 K N -0.439 119.910 120.400 -0.086 0.000 2.148 25 K HA 0.059 4.379 4.320 0.000 0.000 0.204 25 K C 2.381 178.915 176.600 -0.110 0.000 1.050 25 K CA 0.835 57.077 56.287 -0.075 0.000 0.942 25 K CB -0.205 32.260 32.500 -0.058 0.000 0.724 25 K HN 0.317 nan 8.250 nan 0.000 0.446 26 L N 0.151 121.247 121.223 -0.211 0.000 1.994 26 L HA -0.190 4.150 4.340 0.000 0.000 0.208 26 L C 1.934 178.712 176.870 -0.154 0.000 1.071 26 L CA 1.746 56.444 54.840 -0.238 0.000 0.745 26 L CB -0.571 41.251 42.059 -0.395 0.000 0.892 26 L HN 0.074 nan 8.230 nan 0.000 0.431 27 Y N -0.440 119.826 120.300 -0.057 0.000 2.224 27 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 27 Y C 2.577 178.439 175.900 -0.063 0.000 1.146 27 Y CA 1.621 59.688 58.100 -0.055 0.000 1.182 27 Y CB -0.893 37.539 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 0.058 0.000 2.159 28 M HA -0.263 4.217 4.480 0.000 0.000 0.263 28 M C 2.066 178.348 176.300 -0.029 0.000 1.063 28 M CA 1.799 57.081 55.300 -0.030 0.000 1.110 28 M CB -0.369 32.157 32.600 -0.123 0.000 1.374 28 M HN 0.283 nan 8.290 nan 0.000 0.411 29 M N -0.397 119.190 119.600 -0.023 0.000 2.200 29 M HA -0.127 4.353 4.480 0.000 0.000 0.265 29 M C 1.960 178.257 176.300 -0.005 0.000 1.066 29 M CA 1.262 56.551 55.300 -0.018 0.000 1.127 29 M CB -0.241 32.346 32.600 -0.021 0.000 1.379 29 M HN 0.222 nan 8.290 nan 0.000 0.420 30 L N -1.052 120.178 121.223 0.012 0.000 2.017 30 L HA -0.201 4.139 4.340 0.000 0.000 0.208 30 L C 2.620 179.498 176.870 0.012 0.000 1.073 30 L CA 1.538 56.390 54.840 0.021 0.000 0.745 30 L CB -0.840 41.253 42.059 0.057 0.000 0.894 30 L HN 0.283 nan 8.230 nan 0.000 0.432 31 T N -1.238 113.323 114.554 0.012 0.000 3.054 31 T HA 0.119 4.469 4.350 0.000 0.000 0.259 31 T C 1.054 175.747 174.700 -0.012 0.000 1.092 31 T CA 0.768 62.865 62.100 -0.004 0.000 1.121 31 T CB -0.156 68.705 68.868 -0.011 0.000 0.912 31 T HN 0.605 nan 8.240 nan 0.000 0.489 32 G N 2.460 111.252 108.800 -0.014 0.000 2.370 32 G HA2 -0.185 3.776 3.960 0.000 0.000 0.268 32 G HA3 -0.185 3.776 3.960 0.000 0.000 0.268 32 G C -0.156 174.729 174.900 -0.025 0.000 1.122 32 G CA 0.357 45.447 45.100 -0.018 0.000 0.963 32 G HN 0.795 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 0.000 0.000 0.310 33 M C -0.194 176.048 176.300 -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 34.423 32.600 -0.057 0.000 1.732 33 M HN 0.129 nan 8.290 nan 0.000 0.467 34 D N 0.275 120.625 120.400 -0.083 0.000 2.627 34 D HA 0.264 4.904 4.640 0.000 0.000 0.259 34 D C -0.107 176.104 176.300 -0.149 0.000 1.164 34 D CA -0.380 53.556 54.000 -0.106 0.000 1.087 34 D CB 0.156 40.966 40.800 0.016 0.000 1.217 34 D HN 0.691 nan 8.370 nan 0.000 0.630 35 Y N -1.041 119.283 120.300 0.041 0.000 2.529 35 Y HA 0.216 4.766 4.550 0.000 0.000 0.290 35 Y C 1.945 177.879 175.900 0.056 0.000 1.177 35 Y CA 0.159 58.288 58.100 0.049 0.000 1.305 35 Y CB 0.122 38.608 38.460 0.043 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.369 119.225 120.500 0.157 0.000 2.265 36 R HA 0.114 4.454 4.340 0.000 0.000 0.194 36 R C 0.760 177.116 176.300 0.092 0.000 0.931 36 R CA 0.456 56.628 56.100 0.121 0.000 1.032 36 R CB 0.385 30.743 30.300 0.096 0.000 0.980 36 R HN 0.012 nan 8.270 nan 0.000 0.497 37 T N 0.711 115.304 114.554 0.064 0.000 2.940 37 T HA 0.569 4.920 4.350 0.000 0.000 0.288 37 T C -0.820 173.899 174.700 0.032 0.000 1.045 37 T CA -0.799 61.328 62.100 0.045 0.000 1.018 37 T CB 1.164 70.046 68.868 0.023 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.163 120.419 120.570 0.020 0.000 3.264 38 I HA 0.721 4.892 4.170 0.000 0.000 0.315 38 I C -1.362 174.728 176.117 -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 2.739 123.186 120.500 -0.089 0.000 2.388 39 R HA 0.513 4.854 4.340 0.000 0.000 0.314 39 R C -0.746 175.458 176.300 -0.159 0.000 0.959 39 R CA -0.544 55.496 56.100 -0.100 0.000 0.851 39 R CB 1.561 31.812 30.300 -0.082 0.000 1.168 39 R HN 0.672 nan 8.270 nan 0.000 0.472 40 R N 2.454 122.860 120.500 -0.157 0.000 2.621 40 R HA 0.442 4.782 4.340 0.000 0.000 0.292 40 R C -1.285 174.874 176.300 -0.236 0.000 0.969 40 R CA -0.736 55.237 56.100 -0.213 0.000 0.887 40 R CB 1.829 32.032 30.300 -0.163 0.000 1.180 40 R HN 0.377 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 0.000 0.000 0.250 41 K C -1.643 174.537 176.600 -0.701 0.000 0.948 41 K CA -0.427 55.522 56.287 -0.564 0.000 0.796 41 K CB 1.466 33.472 32.500 -0.822 0.000 1.216 41 K HN 0.476 nan 8.250 nan 0.000 0.432 42 D N 4.795 124.899 120.400 -0.494 0.000 2.396 42 D HA 0.083 4.723 4.640 0.000 0.000 0.225 42 D C 0.170 176.275 176.300 -0.326 0.000 1.121 42 D CA -0.103 53.713 54.000 -0.308 0.000 0.853 42 D CB 0.497 41.242 40.800 -0.091 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.850 123.163 121.300 0.022 0.000 2.518 43 W HA -0.093 4.567 4.660 0.000 0.000 0.273 43 W C 1.103 177.633 176.519 0.019 0.000 1.247 43 W CA -0.047 57.308 57.345 0.016 0.000 1.288 43 W CB 0.215 29.684 29.460 0.014 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.047 114.772 115.700 0.198 0.000 2.619 44 S HA 0.490 4.960 4.470 0.000 0.000 0.280 44 S C -0.449 174.199 174.600 0.080 0.000 1.150 44 S CA -0.976 57.298 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 4.111 119.838 115.700 0.045 0.000 2.563 45 S HA 0.229 4.699 4.470 0.000 0.000 0.294 45 S C -2.251 172.354 174.600 0.008 0.000 1.279 45 S CA -0.188 58.025 58.200 0.020 0.000 1.069 45 S CB -0.417 62.785 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 -0.645 176.582 177.300 -0.121 0.000 1.230 46 P CA -0.359 62.678 63.100 -0.106 0.000 0.776 46 P CB 0.351 31.869 31.700 -0.303 0.000 0.888 47 L N 3.617 124.779 121.223 -0.102 0.000 2.397 47 L HA 0.277 4.617 4.340 0.000 0.000 0.271 47 L C 0.756 177.562 176.870 -0.106 0.000 1.148 47 L CA -0.078 54.714 54.840 -0.079 0.000 0.825 47 L CB 0.243 42.276 42.059 -0.044 0.000 1.117 47 L HN 0.315 nan 8.230 nan 0.000 0.456 48 N N 1.371 120.022 118.700 -0.081 0.000 2.479 48 N HA 0.290 5.031 4.740 0.000 0.000 0.261 48 N C -1.048 174.430 175.510 -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 0.480 nan 8.380 nan 0.000 0.499 49 T N 1.227 115.753 114.554 -0.045 0.000 2.963 49 T HA 0.567 4.917 4.350 0.000 0.000 0.343 49 T C 0.859 175.544 174.700 -0.026 0.000 1.146 49 T CA -0.134 61.948 62.100 -0.029 0.000 1.016 49 T CB 1.018 69.873 68.868 -0.022 0.000 1.046 49 T HN 0.701 nan 8.240 nan 0.000 0.496 50 A N 3.450 126.256 122.820 -0.024 0.000 5.308 50 A HA -0.213 4.107 4.320 0.000 0.000 0.321 50 A C 0.694 178.264 177.584 -0.024 0.000 1.849 50 A CA 0.942 52.966 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 0.722 nan 8.150 nan 0.000 0.384 51 L N 1.441 122.654 121.223 -0.017 0.000 2.998 51 L HA 0.304 4.645 4.340 0.000 0.000 0.234 51 L C -0.032 176.829 176.870 -0.014 0.000 1.350 51 L CA -0.091 54.739 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 -0.152 118.534 118.700 -0.023 0.000 2.331 52 N HA 0.352 5.092 4.740 0.000 0.000 0.280 52 N C -1.548 173.931 175.510 -0.052 0.000 1.155 52 N CA -0.330 52.707 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 1.837 121.710 119.914 -0.067 0.000 2.409 53 V HA 0.285 4.405 4.120 0.000 0.000 0.290 53 V C -0.714 175.267 176.094 -0.188 0.000 1.017 53 V CA -0.433 61.767 62.300 -0.168 0.000 0.841 53 V CB 1.389 33.067 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.558 125.253 119.800 -0.174 0.000 2.331 54 Q HA 0.362 4.702 4.340 0.000 0.000 0.257 54 Q C -1.603 174.317 176.000 -0.132 0.000 0.957 54 Q CA -0.634 55.121 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 0.806 nan 8.270 nan 0.000 0.443 55 Y N 3.231 123.570 120.300 0.065 0.000 2.600 55 Y HA 0.003 4.553 4.550 0.000 0.000 0.351 55 Y C 1.822 177.761 175.900 0.064 0.000 1.042 55 Y CA 0.062 58.206 58.100 0.072 0.000 1.333 55 Y CB 0.672 39.192 38.460 0.101 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 0.000 0.000 0.267 56 T C 0.659 175.446 174.700 0.145 0.000 1.049 56 T CA 1.687 63.857 62.100 0.117 0.000 1.162 56 T CB -0.135 68.781 68.868 0.081 0.000 0.863 56 T HN 0.432 nan 8.240 nan 0.000 0.424 57 N N 0.855 119.666 118.700 0.185 0.000 2.793 57 N HA 0.278 5.018 4.740 0.000 0.000 0.251 57 N C -2.106 173.573 175.510 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 1.130 115.799 114.554 0.192 0.000 2.881 58 T HA 0.442 4.793 4.350 0.000 0.000 0.291 58 T C -0.592 174.077 174.700 -0.050 0.000 0.990 58 T CA -0.440 61.683 62.100 0.039 0.000 0.976 58 T CB 1.038 69.921 68.868 0.026 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.201 118.874 115.700 -0.044 0.000 2.480 59 S HA 0.664 5.134 4.470 0.000 0.000 0.286 59 S C -0.179 174.181 174.600 -0.400 0.000 1.180 59 S CA -0.671 57.441 58.200 -0.146 0.000 1.075 59 S CB 0.342 63.748 63.200 0.343 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.967 123.055 120.570 -0.804 0.000 2.582 60 I HA 0.453 4.623 4.170 0.000 0.000 0.292 60 I C -0.989 174.564 176.117 -0.940 0.000 1.066 60 I CA -0.598 60.153 61.300 -0.915 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 5.489 125.796 120.570 -0.438 0.000 2.388 61 I HA 0.517 4.687 4.170 0.000 0.000 0.281 61 I C 0.041 176.087 176.117 -0.118 0.000 1.046 61 I CA -0.302 60.877 61.300 -0.202 0.000 1.187 61 I CB 1.233 39.198 38.000 -0.059 0.000 1.351 61 I HN 0.582 nan 8.210 nan 0.000 0.472 62 A N 4.292 127.108 122.820 -0.008 0.000 2.273 62 A HA 0.673 4.993 4.320 0.000 0.000 0.315 62 A C 0.953 178.626 177.584 0.150 0.000 1.256 62 A CA -0.069 52.038 52.037 0.115 0.000 0.851 62 A CB 0.751 19.906 19.000 0.258 0.000 1.172 62 A HN 1.061 nan 8.150 nan 0.000 0.508 63 G N 1.418 110.263 108.800 0.074 0.000 2.249 63 G HA2 0.140 4.101 3.960 0.000 0.000 0.273 63 G HA3 0.140 4.101 3.960 0.000 0.000 0.273 63 G C 1.529 176.436 174.900 0.011 0.000 1.036 63 G CA 1.125 46.236 45.100 0.018 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.762 107.048 108.800 0.017 0.000 2.162 64 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 64 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 64 G C 0.428 175.443 174.900 0.191 0.000 0.976 64 G CA 0.815 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 -0.264 120.343 120.500 0.178 0.000 2.229 65 R HA 0.467 4.807 4.340 0.000 0.000 0.332 65 R C -0.544 175.896 176.300 0.234 0.000 0.989 65 R CA -0.967 55.270 56.100 0.228 0.000 0.842 65 R CB 0.886 31.324 30.300 0.230 0.000 1.119 65 R HN 0.301 nan 8.270 nan 0.000 0.456 66 Y N 4.602 124.935 120.300 0.055 0.000 2.299 66 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 66 Y C -0.706 175.246 175.900 0.088 0.000 1.164 66 Y CA -0.693 57.366 58.100 -0.069 0.000 1.234 66 Y CB 0.608 38.987 38.460 -0.135 0.000 1.219 66 Y HN 0.542 nan 8.280 nan 0.000 0.497 67 F N 1.851 121.357 119.950 -0.741 0.000 2.665 67 F HA 0.566 5.094 4.527 0.000 0.000 0.308 67 F C -1.627 173.780 175.800 -0.655 0.000 1.112 67 F CA -1.251 56.411 58.000 -0.563 0.000 0.972 67 F CB 1.155 39.993 39.000 -0.270 0.000 1.295 67 F HN 0.390 nan 8.300 nan 0.000 0.440 68 E N 2.973 123.030 120.200 -0.239 0.000 2.191 68 E HA 0.582 4.932 4.350 0.000 0.000 0.274 68 E C -1.292 175.316 176.600 0.013 0.000 0.948 68 E CA -0.994 55.319 56.400 -0.145 0.000 0.802 68 E CB 2.589 32.254 29.700 -0.059 0.000 1.137 68 E HN 0.633 nan 8.360 nan 0.000 0.397 69 L N 4.414 125.650 121.223 0.022 0.000 2.277 69 L HA 0.363 4.703 4.340 0.000 0.000 0.284 69 L C -0.737 176.195 176.870 0.103 0.000 1.028 69 L CA -0.416 54.465 54.840 0.068 0.000 0.835 69 L CB 0.311 42.392 42.059 0.037 0.000 1.215 69 L HN 0.358 nan 8.230 nan 0.000 0.425 70 L N 4.485 125.762 121.223 0.090 0.000 2.313 70 L HA 0.357 4.697 4.340 0.000 0.000 0.273 70 L C -0.011 176.911 176.870 0.087 0.000 1.028 70 L CA -0.467 54.425 54.840 0.087 0.000 0.871 70 L CB 0.595 42.691 42.059 0.061 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.070 119.832 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 0.000 0.000 0.248 71 N C -0.309 175.260 175.510 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 0.562 120.848 120.200 0.144 0.000 2.089 72 E HA 0.288 4.638 4.350 0.000 0.000 0.284 72 E C -0.678 176.037 176.600 0.190 0.000 1.023 72 E CA -0.343 56.149 56.400 0.152 0.000 0.819 72 E CB 0.610 30.403 29.700 0.156 0.000 1.076 72 E HN 0.194 nan 8.360 nan 0.000 0.396 73 T N 3.393 118.021 114.554 0.123 0.000 2.856 73 T HA 0.411 4.761 4.350 0.000 0.000 0.292 73 T C -0.374 174.396 174.700 0.116 0.000 0.980 73 T CA -0.666 61.492 62.100 0.096 0.000 1.091 73 T CB 1.047 69.945 68.868 0.050 0.000 0.936 73 T HN 0.220 nan 8.240 nan 0.000 0.503 74 V N 2.568 122.554 119.914 0.120 0.000 2.384 74 V HA 0.618 4.738 4.120 0.000 0.000 0.287 74 V C 0.489 176.623 176.094 0.065 0.000 1.020 74 V CA -1.235 61.140 62.300 0.125 0.000 0.850 74 V CB 1.236 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 6.368 129.221 122.820 0.055 0.000 2.440 75 A HA 0.684 5.004 4.320 0.000 0.000 0.251 75 A C -0.435 177.167 177.584 0.030 0.000 1.089 75 A CA 0.035 52.093 52.037 0.034 0.000 0.779 75 A CB 0.053 19.072 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.680 122.912 121.223 0.015 0.000 2.333 76 L HA 0.496 4.836 4.340 0.000 0.000 0.269 76 L C 0.453 177.328 176.870 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 43.849 42.059 -0.010 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.632 121.038 120.400 0.010 0.000 2.205 77 K HA 0.388 4.708 4.320 0.000 0.000 0.279 77 K C 0.053 176.655 176.600 0.002 0.000 1.027 77 K CA -0.446 55.848 56.287 0.011 0.000 0.932 77 K CB 1.251 33.764 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.895 111.696 108.800 0.002 0.000 2.343 78 G HA2 0.037 3.997 3.960 0.000 0.000 0.254 78 G HA3 0.037 3.997 3.960 0.000 0.000 0.254 78 G C -0.264 174.635 174.900 -0.001 0.000 1.277 78 G CA 0.076 45.175 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.589 119.807 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.467 4.640 0.000 0.000 0.238 79 D C 0.161 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.546 54.000 -0.006 0.000 0.666 79 D CB -0.915 39.883 40.800 -0.004 0.000 1.037 79 D HN 0.574 nan 8.370 nan 0.000 0.423 80 S N -0.813 114.884 115.700 -0.006 0.000 2.596 80 S HA 0.610 5.081 4.470 0.000 0.000 0.270 80 S C -0.988 173.600 174.600 -0.020 0.000 1.155 80 S CA -0.694 57.507 58.200 0.001 0.000 0.827 80 S CB 1.780 64.990 63.200 0.017 0.000 1.130 80 S HN 0.164 nan 8.310 nan 0.000 0.467 81 V N 4.787 124.690 119.914 -0.017 0.000 2.284 81 V HA 0.362 4.482 4.120 0.000 0.000 0.260 81 V C 0.228 176.254 176.094 -0.113 0.000 1.084 81 V CA -0.769 61.476 62.300 -0.092 0.000 0.894 81 V CB -0.093 31.674 31.823 -0.093 0.000 1.119 81 V HN 0.701 nan 8.190 nan 0.000 0.484 82 N N 3.288 121.909 118.700 -0.132 0.000 2.525 82 N HA 0.301 5.041 4.740 0.000 0.000 0.271 82 N C -1.028 174.342 175.510 -0.233 0.000 1.194 82 N CA -0.016 52.993 53.050 -0.069 0.000 0.964 82 N CB 1.314 39.777 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 2.338 83 Y HA 0.328 4.878 4.550 0.000 0.000 0.328 83 Y C 0.171 175.957 175.900 -0.189 0.000 0.965 83 Y CA -0.913 57.115 58.100 -0.119 0.000 1.208 83 Y CB 0.968 39.416 38.460 -0.020 0.000 1.132 83 Y HN 0.239 nan 8.280 nan 0.000 0.469 84 I N 4.350 124.758 120.570 -0.270 0.000 2.379 84 I HA 0.144 4.314 4.170 0.000 0.000 0.290 84 I C -0.097 175.696 176.117 -0.541 0.000 1.063 84 I CA -0.352 60.733 61.300 -0.358 0.000 1.351 84 I CB -0.436 37.276 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 0.000 0.000 0.348 85 H C -0.021 175.487 175.328 0.301 0.000 1.152 85 H CA -0.606 55.527 56.048 0.143 0.000 1.202 85 H CB 1.813 31.633 29.762 0.098 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.948 126.058 122.820 0.482 0.000 2.249 86 A HA 0.323 4.643 4.320 0.000 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 0.307 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.823 121.558 118.700 0.058 0.000 2.469 87 N HA 0.394 5.134 4.740 0.000 0.000 0.253 87 N C -1.070 174.410 175.510 -0.051 0.000 0.970 87 N CA -0.023 53.039 53.050 0.020 0.000 0.940 87 N CB 1.553 40.050 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 0.000 0.000 0.286 88 I C -0.221 175.884 176.117 -0.020 0.000 1.025 88 I CA -0.563 60.711 61.300 -0.043 0.000 1.197 88 I CB 0.971 38.967 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.498 126.878 120.400 -0.033 0.000 2.461 89 D HA 0.323 4.963 4.640 0.000 0.000 0.240 89 D C 0.762 177.051 176.300 -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 42.064 40.800 -0.023 0.000 1.062 89 D HN 0.400 nan 8.370 nan 0.000 0.530 90 L N 2.212 123.430 121.223 -0.007 0.000 2.265 90 L HA -0.096 4.245 4.340 0.000 0.000 0.215 90 L C 2.426 179.295 176.870 -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 0.510 nan 8.230 nan 0.000 0.441 91 T N -3.368 111.183 114.554 -0.005 0.000 2.867 91 T HA -0.155 4.195 4.350 0.000 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 3.030 122.824 119.800 -0.010 0.000 2.664 92 Q HA 0.182 4.522 4.340 0.000 0.000 0.223 92 Q C 1.472 177.466 176.000 -0.011 0.000 1.298 92 Q CA 0.374 56.169 55.803 -0.012 0.000 0.965 92 Q CB 0.224 28.950 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -2.002 112.549 114.554 -0.004 0.000 2.833 93 T HA -0.164 4.187 4.350 0.000 0.000 0.269 93 T C 1.665 176.365 174.700 -0.000 0.000 1.054 93 T CA 1.189 63.290 62.100 0.001 0.000 1.135 93 T CB 0.133 69.004 68.868 0.005 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.269 125.087 122.820 -0.004 0.000 1.874 94 A HA 0.164 4.485 4.320 0.000 0.000 0.214 94 A C 1.409 178.986 177.584 -0.012 0.000 1.189 94 A CA 0.518 52.552 52.037 -0.004 0.000 0.615 94 A CB -0.032 18.966 19.000 -0.003 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.110 118.577 118.700 -0.021 0.000 2.762 95 N HA 0.197 4.937 4.740 0.000 0.000 0.252 95 N C -2.441 173.037 175.510 -0.053 0.000 1.269 95 N CA -0.962 52.066 53.050 -0.037 0.000 0.799 95 N CB 1.685 40.153 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 0.556 177.780 177.300 -0.128 0.000 1.151 96 P CA 0.710 63.766 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 1.600 121.387 119.914 -0.212 0.000 2.432 97 V HA 0.351 4.471 4.120 0.000 0.000 0.275 97 V C 0.525 176.476 176.094 -0.239 0.000 1.043 97 V CA -0.219 61.868 62.300 -0.356 0.000 0.925 97 V CB 0.959 32.297 31.823 -0.808 0.000 0.985 97 V HN 0.247 nan 8.190 nan 0.000 0.466 98 S N 5.332 120.928 115.700 -0.173 0.000 2.549 98 S HA 0.833 5.304 4.470 0.000 0.000 0.280 98 S C -1.103 173.482 174.600 -0.025 0.000 1.109 98 S CA -0.898 57.255 58.200 -0.078 0.000 0.905 98 S CB 1.718 64.894 63.200 -0.041 0.000 1.081 98 S HN 0.425 nan 8.310 nan 0.000 0.477 99 L N 2.168 123.410 121.223 0.032 0.000 2.334 99 L HA 0.839 5.180 4.340 0.000 0.000 0.272 99 L C -0.174 176.763 176.870 0.112 0.000 1.020 99 L CA -0.577 54.330 54.840 0.113 0.000 0.812 99 L CB 2.140 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 0.684 116.472 115.700 0.147 0.000 2.543 100 S HA 0.764 5.234 4.470 0.000 0.000 0.271 100 S C -0.913 173.783 174.600 0.159 0.000 1.148 100 S CA -0.817 57.459 58.200 0.126 0.000 0.914 100 S CB 1.859 65.115 63.200 0.094 0.000 1.096 100 S HN 0.721 nan 8.310 nan 0.000 0.471 101 A N 2.445 125.339 122.820 0.123 0.000 2.260 101 A HA 0.688 5.009 4.320 0.000 0.000 0.312 101 A C -0.012 177.657 177.584 0.141 0.000 1.321 101 A CA -0.525 51.584 52.037 0.121 0.000 0.928 101 A CB 0.053 19.096 19.000 0.072 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.891 121.228 120.200 0.228 0.000 2.235 102 E HA 0.379 4.729 4.350 0.000 0.000 0.265 102 E C 1.113 177.853 176.600 0.232 0.000 0.940 102 E CA -0.070 56.441 56.400 0.186 0.000 0.819 102 E CB 1.374 31.145 29.700 0.118 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.074 113.566 114.554 0.144 0.000 2.708 103 T HA -0.040 4.310 4.350 0.000 0.000 0.266 103 T C 0.812 175.625 174.700 0.188 0.000 1.037 103 T CA 0.798 62.988 62.100 0.149 0.000 1.146 103 T CB 0.032 68.942 68.868 0.069 0.000 0.865 103 T HN 0.411 nan 8.240 nan 0.000 0.435 104 A N 0.788 123.604 122.820 -0.007 0.000 2.435 104 A HA 0.626 4.946 4.320 0.000 0.000 0.296 104 A C -0.454 176.798 177.584 -0.553 0.000 1.147 104 A CA -0.892 50.931 52.037 -0.356 0.000 0.775 104 A CB 0.899 19.779 19.000 -0.199 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.732 119.910 118.700 -0.869 0.000 2.400 105 N HA 0.018 4.758 4.740 0.000 0.000 0.267 105 N C -0.837 174.629 175.510 -0.073 0.000 1.208 105 N CA 0.121 52.947 53.050 -0.373 0.000 0.951 105 N CB -0.057 38.223 38.487 -0.344 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.871 120.580 118.700 0.016 0.000 2.671 106 N HA 0.040 4.780 4.740 0.000 0.000 0.303 106 N C -0.723 174.747 175.510 -0.067 0.000 1.351 106 N CA -0.107 52.855 53.050 -0.146 0.000 0.991 106 N CB 0.357 38.659 38.487 -0.309 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.573 117.330 115.700 0.097 0.000 2.430 107 S HA 0.021 4.492 4.470 0.000 0.000 0.282 107 S C 1.469 176.104 174.600 0.058 0.000 1.186 107 S CA -0.597 57.678 58.200 0.126 0.000 1.060 107 S CB 0.394 63.681 63.200 0.145 0.000 0.966 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 2.990 121.717 118.700 0.044 0.000 2.368 108 N HA 0.085 4.825 4.740 0.000 0.000 0.176 108 N C 1.120 176.649 175.510 0.031 0.000 1.021 108 N CA 0.740 53.801 53.050 0.018 0.000 0.888 108 N CB -0.643 37.839 38.487 -0.008 0.000 0.995 108 N HN 0.730 nan 8.380 nan 0.000 0.437 109 G N -0.255 108.585 108.800 0.068 0.000 2.246 109 G HA2 -0.237 3.723 3.960 0.000 0.000 0.273 109 G HA3 -0.237 3.723 3.960 0.000 0.000 0.273 109 G C -0.381 174.505 174.900 -0.022 0.000 1.055 109 G CA 0.283 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 0.903 120.762 119.914 -0.090 0.000 2.521 110 V HA 0.161 4.281 4.120 0.000 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 33.241 31.823 -0.116 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.829 124.836 120.400 -0.656 0.000 2.367 111 D HA 0.093 4.733 4.640 0.000 0.000 0.255 111 D C 1.049 177.079 176.300 -0.450 0.000 1.300 111 D CA -0.074 53.341 54.000 -0.974 0.000 0.959 111 D CB 0.717 41.227 40.800 -0.485 0.000 1.064 111 D HN 0.589 nan 8.370 nan 0.000 0.509 112 I N 0.987 121.356 120.570 -0.336 0.000 2.703 112 I HA -0.009 4.162 4.170 0.000 0.000 0.259 112 I C 1.456 177.588 176.117 0.026 0.000 1.151 112 I CA 0.021 61.283 61.300 -0.063 0.000 1.470 112 I CB -0.088 37.924 38.000 0.020 0.000 1.112 112 I HN 0.037 nan 8.210 nan 0.000 0.437 113 N N 1.891 120.661 118.700 0.116 0.000 2.331 113 N HA -0.081 4.659 4.740 0.000 0.000 0.180 113 N C 1.201 176.749 175.510 0.063 0.000 1.019 113 N CA 1.134 54.254 53.050 0.116 0.000 0.881 113 N CB -0.251 38.343 38.487 0.179 0.000 0.972 113 N HN 0.596 nan 8.380 nan 0.000 0.435 114 N N -0.194 118.531 118.700 0.043 0.000 2.591 114 N HA 0.053 4.793 4.740 0.000 0.000 0.200 114 N C 1.097 176.607 175.510 0.001 0.000 1.040 114 N CA 0.429 53.494 53.050 0.025 0.000 0.911 114 N CB 0.431 38.937 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 0.000 0.000 0.291 115 G HA3 0.456 4.416 3.960 0.000 0.000 0.291 115 G C -0.278 174.597 174.900 -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 -1.807 113.871 115.700 -0.035 0.000 2.669 116 S HA 0.844 5.314 4.470 0.000 0.000 0.270 116 S C 0.438 175.012 174.600 -0.045 0.000 1.225 116 S CA 0.317 58.499 58.200 -0.031 0.000 0.991 116 S CB 1.232 64.419 63.200 -0.021 0.000 0.987 116 S HN 2.469 nan 8.310 nan 0.000 0.552 117 G N -1.060 107.718 108.800 -0.036 0.000 2.371 117 G HA2 0.222 4.183 3.960 0.000 0.000 0.663 117 G HA3 0.222 4.183 3.960 0.000 0.000 0.663 117 G C -1.454 173.427 174.900 -0.032 0.000 1.311 117 G CA -0.493 44.584 45.100 -0.039 0.000 0.985 117 G HN 1.422 nan 8.290 nan 0.000 0.566 118 V N 0.514 120.410 119.914 -0.029 0.000 2.370 118 V HA 0.623 4.743 4.120 0.000 0.000 0.283 118 V C 0.256 176.344 176.094 -0.011 0.000 1.023 118 V CA -0.697 61.592 62.300 -0.018 0.000 0.857 118 V CB 1.333 33.145 31.823 -0.018 0.000 0.985 118 V HN 0.982 nan 8.190 nan 0.000 0.443 119 L N 6.281 127.511 121.223 0.012 0.000 2.260 119 L HA 0.479 4.819 4.340 0.000 0.000 0.289 119 L C -0.043 176.871 176.870 0.074 0.000 1.057 119 L CA 0.280 55.148 54.840 0.048 0.000 0.811 119 L CB 0.414 42.533 42.059 0.101 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.600 125.046 120.400 0.078 0.000 2.274 120 K HA 0.711 5.031 4.320 0.000 0.000 0.262 120 K C -1.589 175.130 176.600 0.199 0.000 0.961 120 K CA -0.731 55.622 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 0.432 nan 8.250 nan 0.000 0.436 121 V N 3.593 123.694 119.914 0.311 0.000 2.697 121 V HA 0.172 4.292 4.120 0.000 0.000 0.300 121 V C -1.102 175.183 176.094 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 0.226 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.953 126.336 119.300 0.138 0.000 2.593 122 C HA 0.569 5.030 4.460 0.000 0.000 0.409 122 C C 1.178 176.194 174.990 0.043 0.000 1.304 122 C CA 0.382 59.273 59.018 -0.211 0.000 2.007 122 C CB -0.383 27.153 27.740 -0.339 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.245 121.142 119.950 -0.088 0.000 2.784 123 F HA 0.499 5.026 4.527 0.000 0.000 0.316 123 F C -0.037 175.741 175.800 -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 0.920 121.007 120.400 -0.522 0.000 2.964 124 D HA 0.515 5.155 4.640 0.000 0.000 0.234 124 D C -1.220 174.891 176.300 -0.315 0.000 1.223 124 D CA -0.232 53.582 54.000 -0.309 0.000 0.889 124 D CB 2.451 43.119 40.800 -0.221 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.493 122.920 120.570 -0.237 0.000 2.330 125 I HA 0.400 4.570 4.170 0.000 0.000 0.289 125 I C -0.489 175.470 176.117 -0.263 0.000 1.001 125 I CA -0.966 60.125 61.300 -0.349 0.000 1.193 125 I CB 1.705 39.468 38.000 -0.394 0.000 1.345 125 I HN 0.016 nan 8.210 nan 0.000 0.461 126 V N 5.041 124.799 119.914 -0.261 0.000 2.334 126 V HA 0.300 4.420 4.120 0.000 0.000 0.281 126 V C 0.189 176.183 176.094 -0.166 0.000 1.016 126 V CA -0.451 61.746 62.300 -0.172 0.000 0.832 126 V CB 1.388 33.136 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 0.514 4.864 4.350 0.000 0.000 0.293 127 T C 0.378 175.034 174.700 -0.073 0.000 0.945 127 T CA -0.304 61.733 62.100 -0.105 0.000 1.030 127 T CB 0.837 69.650 68.868 -0.092 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.020 114.500 114.554 -0.058 0.000 2.930 128 T HA 0.794 5.144 4.350 0.000 0.000 0.290 128 T C 0.255 174.937 174.700 -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 0.021 115.707 115.700 -0.024 0.000 2.753 129 S HA 0.689 5.159 4.470 0.000 0.000 0.302 129 S C 1.643 176.235 174.600 -0.014 0.000 1.104 129 S CA -0.326 57.863 58.200 -0.018 0.000 0.968 129 S CB 0.567 63.756 63.200 -0.017 0.000 1.278 129 S HN 1.099 nan 8.310 nan 0.000 0.549 130 G N 0.237 109.031 108.800 -0.010 0.000 2.422 130 G HA2 -0.033 3.928 3.960 0.000 0.000 0.218 130 G HA3 -0.033 3.928 3.960 0.000 0.000 0.218 130 G C 1.339 176.234 174.900 -0.009 0.000 1.140 130 G CA 1.396 46.491 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.113 112.435 114.554 -0.011 0.000 2.818 131 T HA 0.474 4.824 4.350 0.000 0.000 0.246 131 T C 1.251 175.943 174.700 -0.015 0.000 1.036 131 T CA 1.062 63.155 62.100 -0.011 0.000 1.160 131 T CB 0.090 68.951 68.868 -0.011 0.000 0.869 131 T HN 0.492 nan 8.240 nan 0.000 0.419 132 G N 0.447 109.236 108.800 -0.018 0.000 2.911 132 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 132 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 132 G C -1.361 173.521 174.900 -0.030 0.000 1.283 132 G CA -0.584 44.502 45.100 -0.024 0.000 0.805 132 G HN 0.347 nan 8.290 nan 0.000 0.548 133 V N 1.373 121.264 119.914 -0.038 0.000 2.521 133 V HA 0.252 4.372 4.120 0.000 0.000 0.286 133 V C 1.692 177.761 176.094 -0.043 0.000 1.034 133 V CA 0.919 63.191 62.300 -0.047 0.000 1.045 133 V CB 0.617 32.404 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.633 115.161 114.554 -0.044 0.000 3.004 134 T HA 0.154 4.504 4.350 0.000 0.000 0.243 134 T C 0.653 175.327 174.700 -0.042 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.249 69.096 68.868 -0.035 0.000 0.876 134 T HN 0.818 nan 8.240 nan 0.000 0.449 135 S N -0.424 115.245 115.700 -0.052 0.000 2.550 135 S HA 0.609 5.079 4.470 0.000 0.000 0.270 135 S C -1.098 173.460 174.600 -0.070 0.000 1.145 135 S CA -0.751 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 0.920 115.435 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 0.000 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 1.142 69.967 68.868 -0.071 0.000 0.976 136 T HN 0.794 nan 8.240 nan 0.000 0.441 137 K N 5.546 125.900 120.400 -0.076 0.000 2.463 137 K HA 0.581 4.902 4.320 0.000 0.000 0.255 137 K C -2.819 173.750 176.600 -0.052 0.000 0.942 137 K CA -2.241 54.011 56.287 -0.059 0.000 0.814 137 K CB 1.818 34.280 32.500 -0.064 0.000 1.122 137 K HN 0.333 nan 8.250 nan 0.000 0.425 138 P HA 0.190 nan 4.420 nan 0.000 0.282 138 P C -0.185 177.118 177.300 0.005 0.000 1.249 138 P CA -0.622 62.479 63.100 0.001 0.000 0.806 138 P CB 0.698 32.413 31.700 0.025 0.000 0.984 139 I N 2.648 123.230 120.570 0.020 0.000 2.618 139 I HA -0.022 4.149 4.170 0.000 0.000 0.284 139 I C 0.985 177.121 176.117 0.033 0.000 1.146 139 I CA -0.172 61.148 61.300 0.033 0.000 1.425 139 I CB 0.595 38.626 38.000 0.050 0.000 1.383 139 I HN 0.200 nan 8.210 nan 0.000 0.562 140 V N 5.096 125.025 119.914 0.025 0.000 2.557 140 V HA 0.007 4.128 4.120 0.000 0.000 0.301 140 V C 0.385 176.488 176.094 0.016 0.000 1.026 140 V CA -0.564 61.746 62.300 0.016 0.000 1.137 140 V CB -0.288 31.543 31.823 0.013 0.000 0.917 140 V HN 0.746 nan 8.190 nan 0.000 0.484 141 Q N 3.469 123.271 119.800 0.003 0.000 2.472 141 Q HA 0.279 4.619 4.340 0.000 0.000 0.227 141 Q C 0.211 176.208 176.000 -0.005 0.000 1.156 141 Q CA -0.095 55.705 55.803 -0.004 0.000 0.924 141 Q CB 0.396 29.121 28.738 -0.021 0.000 1.354 141 Q HN 0.923 nan 8.270 nan 0.000 0.525 142 T N 1.405 115.960 114.554 0.002 0.000 2.853 142 T HA 0.135 4.485 4.350 0.000 0.000 0.298 142 T C 0.215 174.912 174.700 -0.005 0.000 0.978 142 T CA -0.090 62.011 62.100 0.002 0.000 1.152 142 T CB 0.531 69.405 68.868 0.010 0.000 0.914 142 T HN 0.269 nan 8.240 nan 0.000 0.539 143 S N 3.059 118.755 115.700 -0.006 0.000 2.532 143 S HA 0.289 4.759 4.470 0.000 0.000 0.256 143 S C 0.235 174.831 174.600 -0.006 0.000 1.298 143 S CA -0.845 57.349 58.200 -0.010 0.000 1.166 143 S CB 0.641 63.834 63.200 -0.012 0.000 1.022 143 S HN 0.706 nan 8.310 nan 0.000 0.480 144 T N 4.559 119.110 114.554 -0.006 0.000 2.737 144 T HA 0.480 4.830 4.350 0.000 0.000 0.296 144 T C -0.096 174.601 174.700 -0.004 0.000 0.922 144 T CA -0.101 61.998 62.100 -0.002 0.000 1.079 144 T CB -0.033 68.835 68.868 0.001 0.000 0.892 144 T HN 0.352 nan 8.240 nan 0.000 0.514 145 L N 2.221 123.442 121.223 -0.003 0.000 2.350 145 L HA 0.468 4.808 4.340 0.000 0.000 0.260 145 L C 1.135 178.004 176.870 -0.002 0.000 1.015 145 L CA -0.901 53.937 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 -0.308 120.091 120.400 -0.002 0.000 2.202 146 D HA 0.016 4.656 4.640 0.000 0.000 0.214 146 D C 0.139 176.437 176.300 -0.003 0.000 0.967 146 D CA 0.923 54.922 54.000 -0.001 0.000 0.871 146 D CB 0.835 41.635 40.800 0.000 0.000 1.020 146 D HN 0.332 nan 8.370 nan 0.000 0.474 147 S N -0.937 114.760 115.700 -0.004 0.000 2.541 147 S HA 0.604 5.074 4.470 0.000 0.000 0.271 147 S C -1.338 173.257 174.600 -0.007 0.000 1.133 147 S CA -0.718 57.479 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 4.584 4.170 0.000 0.000 0.289 148 I C -0.254 175.856 176.117 -0.011 0.000 1.026 148 I CA -0.558 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 6.081 121.774 115.700 -0.011 0.000 2.474 149 S HA 0.541 5.012 4.470 0.000 0.000 0.320 149 S C -0.895 173.698 174.600 -0.012 0.000 1.067 149 S CA -0.459 57.734 58.200 -0.012 0.000 1.127 149 S CB 0.678 63.872 63.200 -0.011 0.000 0.971 149 S HN 0.424 nan 8.310 nan 0.000 0.472 150 V N 5.776 125.682 119.914 -0.013 0.000 2.769 150 V HA 0.525 4.645 4.120 0.000 0.000 0.312 150 V C 0.368 176.454 176.094 -0.014 0.000 1.061 150 V CA -0.676 61.617 62.300 -0.013 0.000 0.931 150 V CB 2.014 33.830 31.823 -0.013 0.000 1.010 150 V HN 0.935 nan 8.190 nan 0.000 0.433 151 N N 2.685 121.378 118.700 -0.013 0.000 2.176 151 N HA 0.085 4.826 4.740 0.000 0.000 0.187 151 N C -0.171 175.331 175.510 -0.013 0.000 1.043 151 N CA 1.003 54.046 53.050 -0.013 0.000 0.851 151 N CB 0.236 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 -0.071 120.322 120.400 -0.012 0.000 2.671 152 D HA 0.371 5.011 4.640 0.000 0.000 0.232 152 D C -0.655 175.638 176.300 -0.011 0.000 1.114 152 D CA -0.255 53.738 54.000 -0.011 0.000 0.858 152 D CB 2.985 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 0.548 120.141 119.600 -0.011 0.000 2.501 153 M HA 0.315 4.796 4.480 0.000 0.000 0.293 153 M C -1.639 174.656 176.300 -0.009 0.000 1.192 153 M CA -0.341 54.953 55.300 -0.010 0.000 0.886 153 M CB 2.616 35.209 32.600 -0.011 0.000 1.710 153 M HN 0.181 nan 8.290 nan 0.000 0.457 154 T N 2.715 117.264 114.554 -0.009 0.000 2.890 154 T HA 0.537 4.887 4.350 0.000 0.000 0.295 154 T C -1.076 173.619 174.700 -0.007 0.000 0.993 154 T CA -0.534 61.562 62.100 -0.008 0.000 0.979 154 T CB 1.365 70.229 68.868 -0.007 0.000 0.967 154 T HN 0.389 nan 8.240 nan 0.000 0.441 155 V N 3.239 123.149 119.914 -0.007 0.000 2.417 155 V HA 0.396 4.516 4.120 0.000 0.000 0.291 155 V C 1.233 177.324 176.094 -0.005 0.000 1.024 155 V CA -0.505 61.791 62.300 -0.006 0.000 0.861 155 V CB 1.667 33.487 31.823 -0.005 0.000 0.985 155 V HN 1.049 nan 8.190 nan 0.000 0.436 156 S N 2.687 118.383 115.700 -0.005 0.000 2.483 156 S HA 0.149 4.620 4.470 0.000 0.000 0.221 156 S C 1.294 175.892 174.600 -0.004 0.000 1.030 156 S CA 0.469 58.666 58.200 -0.005 0.000 0.925 156 S CB 0.361 63.557 63.200 -0.006 0.000 0.795 156 S HN 0.829 nan 8.310 nan 0.000 0.511 157 G N 0.963 109.761 108.800 -0.003 0.000 2.756 157 G HA2 0.600 4.560 3.960 0.000 0.000 0.203 157 G HA3 0.600 4.560 3.960 0.000 0.000 0.203 157 G C -0.358 174.541 174.900 -0.001 0.000 2.015 157 G CA -0.029 45.070 45.100 -0.002 0.000 0.835 157 G HN 0.483 nan 8.290 nan 0.000 0.648 158 S N -1.094 114.606 115.700 -0.000 0.000 2.542 158 S HA 0.443 4.913 4.470 0.000 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 1.673 64.875 63.200 0.002 0.000 1.109 158 S HN 0.380 nan 8.310 nan 0.000 0.458 159 I N 2.004 122.573 120.570 -0.001 0.000 2.353 159 I HA 0.293 4.463 4.170 0.000 0.000 0.293 159 I C -0.289 175.828 176.117 -0.000 0.000 0.992 159 I CA -0.337 60.962 61.300 -0.002 0.000 1.268 159 I CB 1.109 39.106 38.000 -0.004 0.000 1.387 159 I HN 0.577 nan 8.210 nan 0.000 0.478 160 D N 6.657 127.057 120.400 -0.000 0.000 2.467 160 D HA 0.349 4.989 4.640 0.000 0.000 0.220 160 D C -0.541 175.759 176.300 -0.001 0.000 1.103 160 D CA -0.411 53.590 54.000 0.001 0.000 0.886 160 D CB 0.788 41.590 40.800 0.004 0.000 1.025 160 D HN 0.287 nan 8.370 nan 0.000 0.514 161 V N 2.139 122.052 119.914 -0.003 0.000 2.617 161 V HA 0.696 4.816 4.120 0.000 0.000 0.298 161 V C -2.263 173.827 176.094 -0.007 0.000 1.048 161 V CA -2.083 60.212 62.300 -0.008 0.000 0.964 161 V CB 1.009 32.825 31.823 -0.012 0.000 1.004 161 V HN 0.370 nan 8.190 nan 0.000 0.466 162 P HA 0.311 nan 4.420 nan 0.000 0.267 162 P C -0.623 176.670 177.300 -0.012 0.000 1.205 162 P CA 0.041 63.136 63.100 -0.009 0.000 0.765 162 P CB 0.751 32.443 31.700 -0.013 0.000 0.828 163 V N 4.362 124.279 119.914 0.004 0.000 2.483 163 V HA 0.370 4.490 4.120 0.000 0.000 0.295 163 V C 0.147 176.265 176.094 0.039 0.000 1.035 163 V CA -0.444 61.866 62.300 0.016 0.000 0.896 163 V CB 1.456 33.295 31.823 0.027 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.105 121.945 119.800 0.066 0.000 2.304 164 Q HA 0.514 4.854 4.340 0.000 0.000 0.270 164 Q C -0.750 175.466 176.000 0.360 0.000 1.035 164 Q CA -0.511 55.396 55.803 0.175 0.000 0.781 164 Q CB 2.705 31.500 28.738 0.095 0.000 1.261 164 Q HN 0.964 nan 8.270 nan 0.000 0.444 165 T N -0.022 114.704 114.554 0.287 0.000 2.895 165 T HA 0.794 5.144 4.350 0.000 0.000 0.283 165 T C -0.635 174.077 174.700 0.019 0.000 1.014 165 T CA -0.770 61.438 62.100 0.181 0.000 1.037 165 T CB 1.476 70.396 68.868 0.087 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.536 122.640 121.223 -0.199 0.000 2.482 166 L HA 0.632 4.972 4.340 0.000 0.000 0.263 166 L C -0.899 175.835 176.870 -0.228 0.000 0.957 166 L CA -0.239 54.356 54.840 -0.407 0.000 0.836 166 L CB 2.731 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 3.525 117.991 114.554 -0.146 0.000 3.064 167 T HA 0.438 4.788 4.350 0.000 0.000 0.367 167 T C -0.765 173.906 174.700 -0.048 0.000 1.202 167 T CA -0.309 61.750 62.100 -0.068 0.000 1.133 167 T CB 0.819 69.663 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.479 123.369 119.914 -0.040 0.000 2.406 168 V HA 0.252 4.372 4.120 0.000 0.000 0.272 168 V C 0.424 176.543 176.094 0.042 0.000 1.043 168 V CA -0.722 61.579 62.300 0.001 0.000 0.915 168 V CB 1.171 32.996 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.094 124.325 120.200 0.052 0.000 1.893 169 E HA 0.241 4.591 4.350 0.000 0.000 0.269 169 E C 1.145 177.796 176.600 0.086 0.000 1.129 169 E CA 0.008 56.447 56.400 0.065 0.000 0.904 169 E CB 1.229 30.959 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.006 125.885 122.820 0.098 0.000 2.032 170 A HA 0.031 4.351 4.320 0.000 0.000 0.221 170 A C 1.190 178.837 177.584 0.104 0.000 1.165 170 A CA 1.408 53.512 52.037 0.112 0.000 0.645 170 A CB -0.342 18.735 19.000 0.128 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.565 106.279 108.800 0.074 0.000 2.541 171 G HA2 0.060 4.021 3.960 0.000 0.000 0.686 171 G HA3 0.060 4.021 3.960 0.000 0.000 0.686 171 G C 0.058 174.956 174.900 -0.004 0.000 1.286 171 G CA -0.041 45.086 45.100 0.044 0.000 0.894 171 G HN 0.762 nan 8.290 nan 0.000 0.575 172 N N -0.910 117.767 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.487 4.740 0.000 0.000 0.242 172 N C 1.550 176.999 175.510 -0.102 0.000 0.983 172 N CA 3.231 56.220 53.050 -0.102 0.000 0.934 172 N CB -1.025 37.350 38.487 -0.186 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.503 108.267 108.800 -0.049 0.000 2.183 173 G HA2 -0.157 3.803 3.960 0.000 0.000 0.168 173 G HA3 -0.157 3.803 3.960 0.000 0.000 0.168 173 G C -0.417 174.489 174.900 0.011 0.000 1.008 173 G CA 0.125 45.209 45.100 -0.025 0.000 0.677 173 G HN 0.345 nan 8.290 nan 0.000 0.498 174 L N 1.197 122.438 121.223 0.030 0.000 2.307 174 L HA 0.819 5.159 4.340 0.000 0.000 0.282 174 L C 0.021 176.972 176.870 0.136 0.000 1.051 174 L CA -0.565 54.336 54.840 0.101 0.000 0.804 174 L CB 1.667 43.803 42.059 0.129 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.598 124.512 119.800 0.190 0.000 2.353 175 Q HA 0.613 4.953 4.340 0.000 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 1.698 30.551 28.738 0.192 0.000 1.305 175 Q HN 0.724 nan 8.270 nan 0.000 0.447 176 L N 2.668 123.973 121.223 0.137 0.000 2.362 176 L HA 0.454 4.794 4.340 0.000 0.000 0.275 176 L C -0.495 176.415 176.870 0.068 0.000 0.998 176 L CA -0.776 54.100 54.840 0.060 0.000 0.820 176 L CB 2.043 44.094 42.059 -0.015 0.000 1.270 176 L HN 0.475 nan 8.230 nan 0.000 0.415 177 Q N 4.083 123.943 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 0.000 0.000 0.254 177 Q C -1.427 174.604 176.000 0.052 0.000 1.032 177 Q CA -0.689 55.175 55.803 0.100 0.000 0.798 177 Q CB 1.484 30.359 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.276 123.507 121.223 0.014 0.000 2.325 178 L HA 0.535 4.875 4.340 0.000 0.000 0.279 178 L C 0.178 177.154 176.870 0.178 0.000 1.054 178 L CA -0.061 54.832 54.840 0.089 0.000 0.804 178 L CB 1.839 43.942 42.059 0.074 0.000 1.200 178 L HN 0.376 nan 8.230 nan 0.000 0.436 179 T N 2.277 116.960 114.554 0.214 0.000 3.008 179 T HA 0.260 4.611 4.350 0.000 0.000 0.328 179 T C -0.497 174.280 174.700 0.129 0.000 1.020 179 T CA -0.724 61.489 62.100 0.189 0.000 1.043 179 T CB 0.771 69.698 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 0.000 0.000 0.277 180 K C -0.698 175.846 176.600 -0.094 0.000 1.038 180 K CA -0.618 55.594 56.287 -0.126 0.000 0.888 180 K CB 0.606 32.782 32.500 -0.540 0.000 1.091 180 K HN 0.412 nan 8.250 nan 0.000 0.467 181 K N 3.184 123.536 120.400 -0.080 0.000 2.345 181 K HA 0.150 4.470 4.320 0.000 0.000 0.255 181 K C -0.370 176.196 176.600 -0.057 0.000 0.934 181 K CA -0.744 55.513 56.287 -0.050 0.000 0.801 181 K CB 1.322 33.809 32.500 -0.022 0.000 1.137 181 K HN 0.804 nan 8.250 nan 0.000 0.424 182 N N 2.416 121.085 118.700 -0.052 0.000 2.741 182 N HA -0.245 4.495 4.740 0.000 0.000 0.250 182 N C -0.761 174.708 175.510 -0.068 0.000 1.115 182 N CA 0.933 53.953 53.050 -0.050 0.000 0.724 182 N CB -1.048 37.417 38.487 -0.037 0.000 1.090 182 N HN 0.945 nan 8.380 nan 0.000 0.558 183 N N -1.742 116.898 118.700 -0.100 0.000 2.693 183 N HA -0.275 4.465 4.740 0.000 0.000 0.249 183 N C 0.031 175.477 175.510 -0.106 0.000 1.119 183 N CA 1.530 54.505 53.050 -0.125 0.000 0.717 183 N CB -0.645 37.784 38.487 -0.096 0.000 1.071 183 N HN 0.786 nan 8.380 nan 0.000 0.555 184 D N -0.669 119.677 120.400 -0.091 0.000 3.018 184 D HA 0.139 4.779 4.640 0.000 0.000 0.198 184 D C -0.094 176.201 176.300 -0.009 0.000 1.474 184 D CA -0.211 53.766 54.000 -0.039 0.000 1.429 184 D CB 0.081 40.855 40.800 -0.043 0.000 1.289 184 D HN 0.069 nan 8.370 nan 0.000 0.310 185 L N 2.509 123.746 121.223 0.023 0.000 2.319 185 L HA 0.511 4.852 4.340 0.000 0.000 0.280 185 L C -1.162 175.598 176.870 -0.184 0.000 1.099 185 L CA -0.120 54.709 54.840 -0.017 0.000 0.828 185 L CB 1.165 43.269 42.059 0.074 0.000 1.150 185 L HN 0.006 nan 8.230 nan 0.000 0.442 186 V N 6.700 126.382 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 0.000 0.000 0.304 186 V C -0.084 175.859 176.094 -0.252 0.000 1.042 186 V CA -0.567 61.518 62.300 -0.357 0.000 0.877 186 V CB 1.698 33.206 31.823 -0.524 0.000 0.996 186 V HN 0.565 nan 8.190 nan 0.000 0.425 187 I N 4.537 125.062 120.570 -0.074 0.000 2.354 187 I HA 0.377 4.547 4.170 0.000 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 1.815 39.802 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.326 127.241 119.914 0.002 0.000 2.461 188 V HA 0.335 4.455 4.120 0.000 0.000 0.275 188 V C 0.357 176.315 176.094 -0.227 0.000 1.047 188 V CA -0.487 61.754 62.300 -0.099 0.000 0.955 188 V CB 0.957 32.686 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.145 124.542 120.500 -0.171 0.000 2.265 189 R HA 0.485 4.826 4.340 0.000 0.000 0.328 189 R C -1.147 174.988 176.300 -0.275 0.000 0.969 189 R CA -0.399 55.602 56.100 -0.164 0.000 0.832 189 R CB 1.215 31.570 30.300 0.092 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.509 123.312 119.950 -0.246 0.000 2.427 190 F HA 0.333 4.860 4.527 0.000 0.000 0.352 190 F C 0.120 175.614 175.800 -0.510 0.000 1.100 190 F CA 0.332 58.230 58.000 -0.170 0.000 1.191 190 F CB 0.448 39.453 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 0.000 0.000 0.312 191 F C 0.518 176.402 175.800 0.141 0.000 1.113 191 F CA -0.668 57.435 58.000 0.171 0.000 0.951 191 F CB 1.617 40.681 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.743 109.735 108.800 0.321 0.000 2.482 192 G HA2 0.170 4.130 3.960 0.000 0.000 0.214 192 G HA3 0.170 4.130 3.960 0.000 0.000 0.214 192 G C -1.202 173.773 174.900 0.125 0.000 1.271 192 G CA -0.498 44.709 45.100 0.180 0.000 0.944 192 G HN 0.994 nan 8.290 nan 0.000 0.568 193 S N -0.970 114.770 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 0.000 0.000 0.262 193 S C -0.323 174.259 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.374 58.200 0.030 0.000 1.072 193 S CB 1.609 64.826 63.200 0.028 0.000 1.097 193 S HN 1.616 nan 8.310 nan 0.000 0.468 194 V N 4.404 124.271 119.914 -0.078 0.000 2.614 194 V HA 0.736 4.856 4.120 0.000 0.000 0.291 194 V C -0.098 175.865 176.094 -0.218 0.000 1.049 194 V CA 0.429 62.612 62.300 -0.195 0.000 1.038 194 V CB 1.140 32.743 31.823 -0.367 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.496 119.052 115.700 -0.239 0.000 2.541 195 S HA 0.547 5.017 4.470 0.000 0.000 0.271 195 S C -0.580 173.871 174.600 -0.249 0.000 1.133 195 S CA -0.650 57.417 58.200 -0.222 0.000 0.876 195 S CB 1.245 64.356 63.200 -0.148 0.000 1.105 195 S HN 1.015 nan 8.310 nan 0.000 0.470 196 N N -0.410 118.139 118.700 -0.251 0.000 2.648 196 N HA -0.146 4.594 4.740 0.000 0.000 0.265 196 N C -1.269 174.045 175.510 -0.327 0.000 1.100 196 N CA 0.929 53.827 53.050 -0.255 0.000 0.715 196 N CB -1.260 37.109 38.487 -0.196 0.000 0.881 196 N HN 0.809 nan 8.380 nan 0.000 0.548 197 I N 0.029 120.352 120.570 -0.412 0.000 2.752 197 I HA 0.347 4.517 4.170 0.000 0.000 0.295 197 I C -0.976 174.883 176.117 -0.431 0.000 1.219 197 I CA -0.339 60.661 61.300 -0.500 0.000 1.030 197 I CB 1.943 39.497 38.000 -0.743 0.000 1.259 197 I HN 0.175 nan 8.210 nan 0.000 0.423 198 Q N 4.455 124.044 119.800 -0.352 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.000 0.000 0.269 198 Q C -1.027 175.081 176.000 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 30.371 28.738 -0.428 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.344 120.192 120.400 0.225 0.000 2.412 199 K HA 0.333 4.653 4.320 0.000 0.000 0.281 199 K C 0.556 177.082 176.600 -0.124 0.000 1.027 199 K CA 0.461 56.829 56.287 0.135 0.000 0.989 199 K CB 0.220 32.816 32.500 0.160 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.368 110.670 108.800 -0.830 0.000 2.179 200 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 200 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 200 G C -0.760 173.813 174.900 -0.545 0.000 0.977 200 G CA -0.105 44.216 45.100 -1.299 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.003 122.089 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 0.001 0.000 0.316 201 W C 0.604 177.048 176.519 -0.125 0.000 1.164 201 W CA -0.746 56.495 57.345 -0.173 0.000 1.204 201 W CB 0.565 29.957 29.460 -0.112 0.000 1.213 201 W HN 0.223 nan 8.180 nan 0.000 0.539 202 N N 2.663 121.413 118.700 0.083 0.000 2.492 202 N HA 0.148 4.888 4.740 0.000 0.000 0.260 202 N C -0.270 175.328 175.510 0.146 0.000 1.215 202 N CA 0.039 53.131 53.050 0.071 0.000 0.923 202 N CB 0.441 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 0.000 0.000 0.352 203 M C 1.629 178.021 176.300 0.153 0.000 1.343 203 M CA -0.347 55.018 55.300 0.109 0.000 1.115 203 M CB 1.064 33.723 32.600 0.098 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.662 118.435 115.700 0.123 0.000 2.381 204 S HA -0.145 4.326 4.470 0.000 0.000 0.230 204 S C 1.154 175.840 174.600 0.142 0.000 1.052 204 S CA 1.187 59.461 58.200 0.123 0.000 1.068 204 S CB -1.043 62.193 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.299 110.178 108.800 0.131 0.000 2.468 205 G HA2 0.409 4.369 3.960 0.000 0.000 0.264 205 G HA3 0.409 4.369 3.960 0.000 0.000 0.264 205 G C -0.170 174.859 174.900 0.214 0.000 1.460 205 G CA -0.058 45.121 45.100 0.131 0.000 1.060 205 G HN 0.436 nan 8.290 nan 0.000 0.543 206 T N 0.158 114.817 114.554 0.175 0.000 2.937 206 T HA 0.111 4.461 4.350 0.000 0.000 0.316 206 T C -0.591 174.324 174.700 0.359 0.000 1.079 206 T CA 0.336 62.559 62.100 0.205 0.000 1.131 206 T CB 0.528 69.465 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.203 122.520 121.300 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 0.034 0.000 1.136 207 W CA -1.315 56.052 57.345 0.037 0.000 1.286 207 W CB 0.345 29.828 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 0.000 0.000 0.296 208 V C -0.037 176.168 176.094 0.186 0.000 1.035 208 V CA -0.329 62.055 62.300 0.141 0.000 1.084 208 V CB -0.311 31.570 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.144 123.636 120.400 0.152 0.000 2.423 209 D HA 0.100 4.740 4.640 0.000 0.000 0.238 209 D C 1.181 177.623 176.300 0.236 0.000 1.142 209 D CA -0.076 54.031 54.000 0.178 0.000 0.884 209 D CB 0.473 41.361 40.800 0.147 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.926 122.542 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 0.000 0.000 0.246 210 R C -0.857 175.548 176.300 0.174 0.000 1.146 210 R CA 1.387 57.588 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 0.182 177.484 177.300 0.002 0.000 1.158 211 P CA 1.143 64.301 63.100 0.097 0.000 0.769 211 P CB 0.105 31.860 31.700 0.092 0.000 0.807 212 F N -1.249 118.760 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 0.000 0.000 0.304 212 F C 1.234 177.149 175.800 0.190 0.000 1.094 212 F CA -0.417 57.664 58.000 0.136 0.000 1.275 212 F CB 0.182 39.260 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.439 123.107 120.500 0.280 0.000 2.442 213 R HA 0.152 4.492 4.340 0.000 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 -0.110 30.281 30.300 0.152 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.141 nan 4.420 nan 0.000 0.280 214 P C -0.323 177.042 177.300 0.108 0.000 1.272 214 P CA -0.349 62.863 63.100 0.187 0.000 0.819 214 P CB 1.000 32.798 31.700 0.163 0.000 1.122 215 A N 0.497 123.380 122.820 0.106 0.000 1.929 215 A HA 0.295 4.615 4.320 0.000 0.000 0.216 215 A C 1.204 178.819 177.584 0.053 0.000 1.176 215 A CA 1.724 53.804 52.037 0.071 0.000 0.628 215 A CB -1.001 18.039 19.000 0.067 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.500 121.351 122.820 0.052 0.000 2.435 216 A HA 0.588 4.908 4.320 0.000 0.000 0.296 216 A C -0.207 177.380 177.584 0.004 0.000 1.147 216 A CA -0.203 51.850 52.037 0.027 0.000 0.775 216 A CB 0.730 19.747 19.000 0.029 0.000 1.340 216 A HN 0.926 nan 8.150 nan 0.000 0.427 217 V N 1.716 121.622 119.914 -0.013 0.000 2.458 217 V HA 0.157 4.277 4.120 0.000 0.000 0.287 217 V C -0.531 175.533 176.094 -0.050 0.000 1.009 217 V CA 0.356 62.636 62.300 -0.034 0.000 1.091 217 V CB 0.293 32.103 31.823 -0.023 0.000 0.960 217 V HN 0.709 nan 8.190 nan 0.000 0.476 218 Q N 5.113 124.854 119.800 -0.097 0.000 2.340 218 Q HA 0.378 4.719 4.340 0.000 0.000 0.259 218 Q C -0.207 175.750 176.000 -0.072 0.000 0.964 218 Q CA -0.080 55.652 55.803 -0.119 0.000 0.900 218 Q CB 1.633 30.198 28.738 -0.288 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.808 119.491 115.700 -0.030 0.000 2.400 219 S HA 0.396 4.866 4.470 0.000 0.000 0.295 219 S C 0.138 174.759 174.600 0.034 0.000 1.113 219 S CA -0.443 57.787 58.200 0.051 0.000 1.064 219 S CB 0.154 63.287 63.200 -0.113 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.887 125.187 121.223 0.128 0.000 2.305 220 L HA 0.478 4.818 4.340 0.000 0.000 0.284 220 L C -0.425 176.511 176.870 0.111 0.000 1.013 220 L CA -0.915 53.995 54.840 0.117 0.000 0.819 220 L CB 1.469 43.616 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.462 122.355 119.914 -0.035 0.000 2.530 221 V HA 0.611 4.731 4.120 0.000 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 1.093 32.790 31.823 -0.209 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.312 110.381 108.800 -1.218 0.000 3.013 222 G HA2 0.611 4.572 3.960 0.000 0.000 0.278 222 G HA3 0.611 4.572 3.960 0.000 0.000 0.278 222 G C -1.419 172.788 174.900 -1.155 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.714 117.915 119.070 -0.736 0.000 2.894 223 H HA 0.397 4.954 4.556 0.000 0.000 0.367 223 H C -1.294 173.976 175.328 -0.096 0.000 1.144 223 H CA -0.577 55.288 56.048 -0.306 0.000 1.180 223 H CB 1.917 31.587 29.762 -0.154 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.420 122.129 119.950 -0.402 0.000 2.413 224 F HA 0.326 4.854 4.527 0.000 0.000 0.359 224 F C 1.061 176.712 175.800 -0.248 0.000 1.122 224 F CA -0.368 57.505 58.000 -0.213 0.000 1.160 224 F CB 0.681 39.590 39.000 -0.151 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.896 125.799 122.820 0.139 0.000 2.548 225 A HA 0.406 4.726 4.320 0.000 0.000 0.247 225 A C 1.365 179.029 177.584 0.133 0.000 1.067 225 A CA 0.608 52.744 52.037 0.165 0.000 0.757 225 A CB -0.713 18.374 19.000 0.145 0.000 0.996 225 A HN 1.554 nan 8.150 nan 0.000 0.504 226 G N 2.207 111.096 108.800 0.149 0.000 2.179 226 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 226 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 226 G C 0.402 175.364 174.900 0.102 0.000 0.977 226 G CA 0.760 45.926 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.539 120.032 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 0.000 0.000 0.239 227 R C 0.013 176.418 176.300 0.175 0.000 1.351 227 R CA -0.183 55.970 56.100 0.089 0.000 1.052 227 R CB 0.506 30.822 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 0.152 0.000 2.479 228 D HA 0.003 4.643 4.640 0.000 0.000 0.218 228 D C -0.231 176.192 176.300 0.205 0.000 1.177 228 D CA -0.217 53.919 54.000 0.228 0.000 0.830 228 D CB 0.215 41.096 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.053 113.588 114.554 0.145 0.000 2.875 229 T HA 0.632 4.983 4.350 0.000 0.000 0.284 229 T C 0.303 175.190 174.700 0.311 0.000 0.995 229 T CA -0.607 61.613 62.100 0.200 0.000 1.060 229 T CB 1.822 70.762 68.868 0.119 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.553 117.447 115.700 0.324 0.000 2.671 230 S HA 0.911 5.381 4.470 0.000 0.000 0.299 230 S C -0.869 173.864 174.600 0.221 0.000 1.116 230 S CA -1.074 57.231 58.200 0.174 0.000 0.912 230 S CB 1.352 64.600 63.200 0.080 0.000 1.130 230 S HN 1.084 nan 8.310 nan 0.000 0.501 231 F N -1.503 118.299 119.950 -0.247 0.000 2.664 231 F HA 0.788 5.315 4.527 0.000 0.000 0.317 231 F C -0.902 174.701 175.800 -0.329 0.000 1.108 231 F CA -0.904 56.888 58.000 -0.347 0.000 0.957 231 F CB 1.474 40.110 39.000 -0.605 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.447 120.309 119.070 -0.347 0.000 2.954 232 H HA 0.650 5.207 4.556 0.000 0.000 0.361 232 H C -2.108 173.160 175.328 -0.099 0.000 1.122 232 H CA -1.058 54.827 56.048 -0.273 0.000 1.217 232 H CB 2.166 31.810 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.740 121.300 120.570 -0.016 0.000 2.433 233 I HA 0.363 4.533 4.170 0.000 0.000 0.292 233 I C -0.927 175.264 176.117 0.122 0.000 1.001 233 I CA -0.684 60.652 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 7.052 127.543 120.400 0.151 0.000 2.380 234 D HA 0.394 5.035 4.640 0.000 0.000 0.230 234 D C -0.114 176.209 176.300 0.039 0.000 1.154 234 D CA 0.185 54.264 54.000 0.132 0.000 0.859 234 D CB 1.069 42.003 40.800 0.222 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.405 123.948 120.570 -0.045 0.000 2.260 235 I HA 0.062 4.232 4.170 0.000 0.000 0.297 235 I C 0.633 176.682 176.117 -0.113 0.000 1.143 235 I CA -0.602 60.628 61.300 -0.116 0.000 1.271 235 I CB -0.037 37.843 38.000 -0.201 0.000 1.461 235 I HN 0.054 nan 8.210 nan 0.000 0.530 236 N N 7.760 126.400 118.700 -0.101 0.000 2.415 236 N HA 0.082 4.822 4.740 0.000 0.000 0.248 236 N C -1.620 173.855 175.510 -0.057 0.000 1.271 236 N CA -1.155 51.851 53.050 -0.074 0.000 0.913 236 N CB 0.392 38.827 38.487 -0.088 0.000 1.129 236 N HN 0.221 nan 8.380 nan 0.000 0.444 237 P HA -0.097 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 1.056 64.170 63.100 0.023 0.000 0.790 237 P CB 0.082 31.802 31.700 0.034 0.000 0.780 238 N N -1.036 117.687 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 0.000 0.000 0.188 238 N C 1.330 176.937 175.510 0.161 0.000 1.134 238 N CA 1.019 54.143 53.050 0.123 0.000 0.878 238 N CB -0.797 37.798 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.061 108.869 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.658 3.960 0.000 0.000 0.236 239 G HA3 -0.303 3.658 3.960 0.000 0.000 0.236 239 G C 0.011 174.698 174.900 -0.356 0.000 0.987 239 G CA 0.287 45.393 45.100 0.009 0.000 0.635 239 G HN 0.788 nan 8.290 nan 0.000 0.520 240 S N 0.262 115.438 115.700 -0.873 0.000 2.531 240 S HA 0.606 5.076 4.470 0.000 0.000 0.279 240 S C 0.054 174.303 174.600 -0.585 0.000 1.305 240 S CA -0.244 57.131 58.200 -1.376 0.000 1.058 240 S CB 1.363 63.712 63.200 -1.418 0.000 0.899 240 S HN 0.648 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 0.000 0.000 0.288 241 I C 0.154 176.236 176.117 -0.058 0.000 1.036 241 I CA -0.177 61.037 61.300 -0.144 0.000 1.221 241 I CB 1.135 39.116 38.000 -0.031 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.365 119.917 114.554 -0.003 0.000 2.744 242 T HA 0.137 4.487 4.350 0.000 0.000 0.291 242 T C -0.436 174.263 174.700 -0.001 0.000 0.957 242 T CA -0.419 61.679 62.100 -0.003 0.000 1.002 242 T CB 0.704 69.597 68.868 0.041 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.782 124.941 121.300 -0.235 0.000 2.216 243 W HA 0.210 4.870 4.660 0.000 0.000 0.326 243 W C -1.261 174.974 176.519 -0.475 0.000 1.319 243 W CA -0.831 56.391 57.345 -0.206 0.000 1.213 243 W CB 0.484 29.867 29.460 -0.129 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.715 125.512 121.300 -0.839 0.000 1.832 244 W HA 0.293 4.953 4.660 0.000 0.000 0.297 244 W C 0.660 176.796 176.519 -0.639 0.000 0.891 244 W CA -0.407 56.547 57.345 -0.652 0.000 2.000 244 W CB 0.311 29.320 29.460 -0.751 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.472 108.716 108.800 -0.925 0.000 2.671 245 G HA2 0.664 4.625 3.960 0.000 0.000 0.275 245 G HA3 0.664 4.625 3.960 0.000 0.000 0.275 245 G C -0.361 174.693 174.900 0.258 0.000 1.368 245 G CA -0.537 44.408 45.100 -0.258 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.385 122.656 122.820 0.369 0.000 2.351 246 A HA 0.465 4.785 4.320 0.000 0.000 0.257 246 A C 0.253 178.030 177.584 0.321 0.000 1.087 246 A CA -0.527 51.679 52.037 0.283 0.000 0.798 246 A CB 0.020 19.119 19.000 0.165 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.558 119.356 118.700 0.164 0.000 2.411 247 N HA 0.165 4.905 4.740 0.000 0.000 0.265 247 N C -0.683 174.798 175.510 -0.049 0.000 1.266 247 N CA 0.731 53.805 53.050 0.040 0.000 0.889 247 N CB -0.019 38.461 38.487 -0.013 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.656 122.135 120.570 -0.151 0.000 2.377 248 I HA 0.151 4.321 4.170 0.000 0.000 0.293 248 I C 0.600 176.590 176.117 -0.212 0.000 0.987 248 I CA -0.918 60.258 61.300 -0.206 0.000 1.185 248 I CB 1.232 39.061 38.000 -0.286 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.153 125.450 120.400 -0.172 0.000 2.403 249 D HA 0.156 4.796 4.640 0.000 0.000 0.278 249 D C 0.786 176.996 176.300 -0.149 0.000 1.230 249 D CA -0.359 53.550 54.000 -0.151 0.000 1.062 249 D CB 0.551 41.281 40.800 -0.118 0.000 1.119 249 D HN 0.303 nan 8.370 nan 0.000 0.557 250 K N -1.246 119.081 120.400 -0.122 0.000 2.209 250 K HA -0.023 4.297 4.320 0.000 0.000 0.204 250 K C 0.210 176.752 176.600 -0.098 0.000 1.048 250 K CA 0.949 57.172 56.287 -0.107 0.000 0.940 250 K CB -0.461 31.987 32.500 -0.086 0.000 0.729 250 K HN 0.411 nan 8.250 nan 0.000 0.451 251 T N 4.228 118.723 114.554 -0.097 0.000 2.799 251 T HA 0.121 4.471 4.350 0.000 0.000 0.296 251 T C -2.388 172.253 174.700 -0.099 0.000 0.947 251 T CA -1.271 60.777 62.100 -0.087 0.000 1.141 251 T CB 0.977 69.797 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 -0.880 176.389 177.300 -0.051 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 1.963 122.508 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 0.000 0.000 0.291 253 I C 0.618 176.803 176.117 0.112 0.000 0.992 253 I CA -1.009 60.298 61.300 0.013 0.000 1.154 253 I CB 1.555 39.507 38.000 -0.080 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.226 127.115 122.820 0.117 0.000 2.545 254 A HA 0.424 4.744 4.320 0.000 0.000 0.253 254 A C 0.461 178.140 177.584 0.160 0.000 1.074 254 A CA 0.030 52.144 52.037 0.128 0.000 0.760 254 A CB -0.509 18.561 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.052 116.672 114.554 0.110 0.000 2.770 255 T HA 0.748 5.098 4.350 0.000 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 1.072 69.865 68.868 -0.125 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.646 122.207 120.500 0.101 0.000 2.725 256 R HA 0.904 5.244 4.340 0.000 0.000 0.277 256 R C -0.131 176.198 176.300 0.049 0.000 0.987 256 R CA -0.732 55.385 56.100 0.029 0.000 0.901 256 R CB 2.201 32.507 30.300 0.009 0.000 1.207 256 R HN 1.175 nan 8.270 nan 0.000 0.463 257 G N 1.142 109.997 108.800 0.092 0.000 2.347 257 G HA2 0.123 4.083 3.960 0.000 0.000 0.303 257 G HA3 0.123 4.083 3.960 0.000 0.000 0.303 257 G C -1.878 173.150 174.900 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 -0.716 118.048 118.700 0.107 0.000 2.354 258 N HA 0.726 5.467 4.740 0.000 0.000 0.287 258 N C -0.023 175.516 175.510 0.048 0.000 1.016 258 N CA 0.261 53.333 53.050 0.038 0.000 0.871 258 N CB 2.191 40.679 38.487 0.003 0.000 1.299 258 N HN 0.977 nan 8.380 nan 0.000 0.482 259 G N 0.124 108.936 108.800 0.021 0.000 2.666 259 G HA2 0.507 4.467 3.960 0.000 0.000 0.303 259 G HA3 0.507 4.467 3.960 0.000 0.000 0.303 259 G C -0.985 173.940 174.900 0.040 0.000 1.412 259 G CA -0.401 44.723 45.100 0.041 0.000 0.979 259 G HN 0.391 nan 8.290 nan 0.000 0.507 260 S N 0.460 116.163 115.700 0.005 0.000 2.509 260 S HA 0.812 5.282 4.470 0.000 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 1.041 64.153 63.200 -0.147 0.000 1.038 260 S HN 0.822 nan 8.310 nan 0.000 0.498 261 Y N -0.417 119.756 120.300 -0.210 0.000 2.609 261 Y HA 0.779 5.329 4.550 0.000 0.000 0.336 261 Y C -2.060 173.738 175.900 -0.169 0.000 1.129 261 Y CA -1.717 56.252 58.100 -0.217 0.000 1.040 261 Y CB 0.533 38.947 38.460 -0.077 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.002 122.995 119.950 0.072 0.000 2.420 262 F HA 0.530 5.058 4.527 0.000 0.000 0.342 262 F C 0.929 176.785 175.800 0.094 0.000 1.113 262 F CA -1.237 56.756 58.000 -0.013 0.000 1.059 262 F CB 1.368 40.370 39.000 0.004 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.157 121.852 120.570 0.208 0.000 2.206 263 I HA -0.117 4.053 4.170 0.000 0.000 0.239 263 I C 1.250 177.443 176.117 0.127 0.000 1.078 263 I CA 0.827 62.236 61.300 0.181 0.000 1.367 263 I CB -0.167 37.883 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 0.000 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