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_C 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 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.870 68.868 0.003 0.000 0.612 3 I N 2.092 122.650 120.570 -0.020 0.000 2.359 3 I HA 0.364 4.534 4.170 0.000 0.000 0.284 3 I C 0.262 176.338 176.117 -0.068 0.000 1.018 3 I CA -0.742 60.538 61.300 -0.034 0.000 1.173 3 I CB 1.397 39.363 38.000 -0.056 0.000 1.326 3 I HN 0.436 nan 8.210 nan 0.000 0.462 4 K N 5.902 126.264 120.400 -0.063 0.000 2.273 4 K HA 0.294 4.614 4.320 0.000 0.000 0.287 4 K C -0.544 175.800 176.600 -0.427 0.000 1.089 4 K CA -0.307 55.853 56.287 -0.210 0.000 0.909 4 K CB 0.504 32.946 32.500 -0.096 0.000 1.123 4 K HN 0.548 nan 8.250 nan 0.000 0.473 5 N N 2.070 120.471 118.700 -0.498 0.000 2.518 5 N HA 0.235 4.975 4.740 0.000 0.000 0.283 5 N C -0.138 175.010 175.510 -0.603 0.000 1.119 5 N CA -0.226 52.525 53.050 -0.499 0.000 0.983 5 N CB 0.670 38.550 38.487 -1.012 0.000 1.139 5 N HN 0.386 nan 8.380 nan 0.000 0.465 6 F N -0.949 119.120 119.950 0.197 0.000 2.347 6 F HA 0.141 4.668 4.527 0.000 0.000 0.266 6 F C 1.272 177.073 175.800 0.001 0.000 0.884 6 F CA -0.245 57.823 58.000 0.113 0.000 1.123 6 F CB 0.164 39.189 39.000 0.041 0.000 1.098 6 F HN 0.266 nan 8.300 nan 0.000 0.803 7 T N 2.679 117.159 114.554 -0.124 0.000 4.320 7 T HA 0.260 4.610 4.350 0.000 0.000 0.221 7 T C -1.018 173.156 174.700 -0.877 0.000 0.896 7 T CA 0.546 62.389 62.100 -0.429 0.000 0.928 7 T CB -1.647 66.966 68.868 -0.426 0.000 1.369 7 T HN -0.088 nan 8.240 nan 0.000 0.836 8 F N 0.997 120.952 119.950 0.007 0.000 2.596 8 F HA 0.458 4.985 4.527 0.000 0.000 0.311 8 F C 0.003 175.926 175.800 0.206 0.000 1.116 8 F CA -2.460 55.554 58.000 0.024 0.000 0.957 8 F CB 1.213 40.020 39.000 -0.322 0.000 1.250 8 F HN 0.284 nan 8.300 nan 0.000 0.444 9 F N 0.193 120.303 119.950 0.267 0.000 2.506 9 F HA 0.615 5.142 4.527 0.000 0.000 0.351 9 F C -0.054 175.926 175.800 0.299 0.000 1.136 9 F CA -0.243 57.893 58.000 0.226 0.000 1.298 9 F CB 0.504 39.586 39.000 0.138 0.000 1.145 9 F HN 0.313 nan 8.300 nan 0.000 0.593 10 S N 4.867 120.629 115.700 0.103 0.000 2.498 10 S HA 0.292 4.762 4.470 0.000 0.000 0.324 10 S C -1.870 172.709 174.600 -0.035 0.000 1.071 10 S CA -0.864 57.292 58.200 -0.073 0.000 1.113 10 S CB 1.535 64.709 63.200 -0.044 0.000 0.976 10 S HN 0.560 nan 8.310 nan 0.000 0.462 11 P HA -0.003 nan 4.420 nan 0.000 0.217 11 P C 0.671 177.980 177.300 0.016 0.000 1.151 11 P CA 0.868 63.986 63.100 0.029 0.000 0.828 11 P CB 0.157 31.855 31.700 -0.003 0.000 0.788 12 N N -1.181 117.493 118.700 -0.043 0.000 2.322 12 N HA 0.046 4.786 4.740 0.000 0.000 0.194 12 N C -0.044 175.447 175.510 -0.031 0.000 1.126 12 N CA 0.297 53.325 53.050 -0.038 0.000 0.845 12 N CB -0.174 38.275 38.487 -0.064 0.000 0.976 12 N HN -0.089 nan 8.380 nan 0.000 0.475 13 S N -0.792 114.898 115.700 -0.017 0.000 3.521 13 S HA -0.154 4.317 4.470 0.000 0.000 0.328 13 S C 1.199 175.787 174.600 -0.021 0.000 1.165 13 S CA 1.439 59.641 58.200 0.003 0.000 0.941 13 S CB -1.734 61.481 63.200 0.025 0.000 0.951 13 S HN 0.730 nan 8.310 nan 0.000 0.539 14 T N -3.962 110.548 114.554 -0.073 0.000 3.029 14 T HA 0.269 4.619 4.350 0.000 0.000 0.256 14 T C 1.085 175.678 174.700 -0.178 0.000 0.914 14 T CA 0.322 62.368 62.100 -0.090 0.000 0.880 14 T CB 0.090 68.909 68.868 -0.081 0.000 1.246 14 T HN 0.175 nan 8.240 nan 0.000 0.523 15 E N 1.770 121.779 120.200 -0.318 0.000 2.033 15 E HA 0.001 4.351 4.350 0.000 0.000 0.199 15 E C -0.390 175.699 176.600 -0.851 0.000 1.011 15 E CA 1.521 57.500 56.400 -0.701 0.000 0.815 15 E CB -0.251 28.861 29.700 -0.980 0.000 0.755 15 E HN 0.632 nan 8.360 nan 0.000 0.451 16 F N 0.626 120.548 119.950 -0.047 0.000 2.449 16 F HA 0.340 4.867 4.527 0.000 0.000 0.344 16 F C -2.260 173.575 175.800 0.058 0.000 1.180 16 F CA -2.775 55.205 58.000 -0.033 0.000 1.209 16 F CB 0.734 39.724 39.000 -0.015 0.000 1.440 16 F HN -0.162 nan 8.300 nan 0.000 0.526 17 P HA 0.251 nan 4.420 nan 0.000 0.285 17 P C -0.702 176.814 177.300 0.359 0.000 1.259 17 P CA -0.425 62.801 63.100 0.209 0.000 0.794 17 P CB 2.298 34.074 31.700 0.128 0.000 0.940 18 V N 3.481 123.579 119.914 0.306 0.000 2.357 18 V HA 0.706 4.826 4.120 0.000 0.000 0.284 18 V C 0.314 176.455 176.094 0.077 0.000 1.018 18 V CA -0.214 62.241 62.300 0.259 0.000 0.841 18 V CB 0.851 32.800 31.823 0.209 0.000 0.991 18 V HN 0.736 nan 8.190 nan 0.000 0.437 19 G N 3.901 112.704 108.800 0.005 0.000 2.522 19 G HA2 0.387 4.347 3.960 0.000 0.000 0.304 19 G HA3 0.387 4.347 3.960 0.000 0.000 0.304 19 G C 1.074 175.942 174.900 -0.053 0.000 1.210 19 G CA 0.182 45.278 45.100 -0.006 0.000 0.960 19 G HN 1.197 nan 8.290 nan 0.000 0.497 20 S N 0.235 115.933 115.700 -0.004 0.000 2.370 20 S HA -0.222 4.248 4.470 0.000 0.000 0.226 20 S C 1.985 176.583 174.600 -0.003 0.000 1.033 20 S CA 1.780 59.992 58.200 0.020 0.000 1.011 20 S CB -0.495 62.735 63.200 0.051 0.000 0.852 20 S HN 0.757 nan 8.310 nan 0.000 0.457 21 N N 2.826 121.513 118.700 -0.022 0.000 2.216 21 N HA -0.121 4.619 4.740 0.000 0.000 0.183 21 N C 1.199 176.642 175.510 -0.112 0.000 1.017 21 N CA 1.568 54.603 53.050 -0.024 0.000 0.861 21 N CB -1.126 37.361 38.487 -0.000 0.000 0.986 21 N HN 0.651 nan 8.380 nan 0.000 0.428 22 N N 0.774 119.332 118.700 -0.237 0.000 2.142 22 N HA -0.100 4.640 4.740 0.000 0.000 0.186 22 N C 0.945 176.195 175.510 -0.434 0.000 1.023 22 N CA 1.358 54.118 53.050 -0.483 0.000 0.852 22 N CB -0.083 37.822 38.487 -0.970 0.000 0.998 22 N HN 0.170 nan 8.380 nan 0.000 0.424 23 D N -0.179 120.005 120.400 -0.359 0.000 2.149 23 D HA 0.003 4.643 4.640 0.000 0.000 0.201 23 D C 2.108 178.116 176.300 -0.487 0.000 0.972 23 D CA 0.689 54.396 54.000 -0.488 0.000 0.835 23 D CB -0.573 40.013 40.800 -0.357 0.000 0.966 23 D HN 0.302 nan 8.370 nan 0.000 0.476 24 G N 0.756 109.470 108.800 -0.144 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 1.639 176.524 174.900 -0.026 0.000 1.154 24 G CA 0.705 45.825 45.100 0.032 0.000 0.767 24 G HN 0.262 nan 8.290 nan 0.000 0.552 25 K N -0.428 119.920 120.400 -0.086 0.000 2.097 25 K HA 0.041 4.361 4.320 0.000 0.000 0.205 25 K C 2.392 178.925 176.600 -0.111 0.000 1.050 25 K CA 0.915 57.157 56.287 -0.075 0.000 0.938 25 K CB -0.245 32.219 32.500 -0.059 0.000 0.718 25 K HN 0.308 nan 8.250 nan 0.000 0.442 26 L N 0.285 121.381 121.223 -0.213 0.000 1.994 26 L HA -0.205 4.135 4.340 0.000 0.000 0.208 26 L C 1.960 178.736 176.870 -0.157 0.000 1.071 26 L CA 1.781 56.477 54.840 -0.240 0.000 0.745 26 L CB -0.617 41.204 42.059 -0.397 0.000 0.892 26 L HN 0.089 nan 8.230 nan 0.000 0.431 27 Y N -0.486 119.779 120.300 -0.058 0.000 2.224 27 Y HA -0.197 4.353 4.550 0.000 0.000 0.289 27 Y C 2.584 178.447 175.900 -0.063 0.000 1.146 27 Y CA 1.614 59.681 58.100 -0.056 0.000 1.182 27 Y CB -0.894 37.538 38.460 -0.047 0.000 0.983 27 Y HN 0.210 nan 8.280 nan 0.000 0.524 28 M N -1.170 118.464 119.600 0.057 0.000 2.159 28 M HA -0.263 4.218 4.480 0.000 0.000 0.263 28 M C 2.021 178.303 176.300 -0.029 0.000 1.063 28 M CA 1.796 57.077 55.300 -0.030 0.000 1.110 28 M CB -0.362 32.164 32.600 -0.123 0.000 1.374 28 M HN 0.289 nan 8.290 nan 0.000 0.411 29 M N -0.461 119.126 119.600 -0.022 0.000 2.200 29 M HA -0.118 4.362 4.480 0.000 0.000 0.265 29 M C 1.972 178.270 176.300 -0.004 0.000 1.066 29 M CA 1.247 56.537 55.300 -0.017 0.000 1.127 29 M CB -0.282 32.306 32.600 -0.021 0.000 1.379 29 M HN 0.218 nan 8.290 nan 0.000 0.420 30 L N -0.904 120.327 121.223 0.013 0.000 2.017 30 L HA -0.205 4.135 4.340 0.000 0.000 0.208 30 L C 2.635 179.513 176.870 0.013 0.000 1.073 30 L CA 1.522 56.376 54.840 0.023 0.000 0.745 30 L CB -0.789 41.307 42.059 0.061 0.000 0.894 30 L HN 0.307 nan 8.230 nan 0.000 0.432 31 T N -1.340 113.221 114.554 0.012 0.000 3.054 31 T HA 0.133 4.483 4.350 0.000 0.000 0.259 31 T C 1.038 175.731 174.700 -0.011 0.000 1.092 31 T CA 0.744 62.842 62.100 -0.004 0.000 1.121 31 T CB -0.093 68.769 68.868 -0.010 0.000 0.912 31 T HN 0.595 nan 8.240 nan 0.000 0.489 32 G N 2.540 111.331 108.800 -0.014 0.000 2.341 32 G HA2 -0.184 3.776 3.960 0.000 0.000 0.278 32 G HA3 -0.184 3.776 3.960 0.000 0.000 0.278 32 G C -0.155 174.730 174.900 -0.025 0.000 1.111 32 G CA 0.369 45.459 45.100 -0.017 0.000 0.982 32 G HN 0.793 nan 8.290 nan 0.000 0.502 33 M N -1.031 118.543 119.600 -0.042 0.000 2.662 33 M HA 0.875 5.355 4.480 0.000 0.000 0.310 33 M C -0.186 176.056 176.300 -0.097 0.000 1.204 33 M CA -0.914 54.352 55.300 -0.056 0.000 0.891 33 M CB 1.852 34.417 32.600 -0.058 0.000 1.732 33 M HN 0.131 nan 8.290 nan 0.000 0.467 34 D N 0.252 120.602 120.400 -0.083 0.000 2.627 34 D HA 0.263 4.903 4.640 0.000 0.000 0.259 34 D C -0.107 176.103 176.300 -0.149 0.000 1.164 34 D CA -0.381 53.556 54.000 -0.106 0.000 1.087 34 D CB 0.157 40.967 40.800 0.016 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.042 119.282 120.300 0.040 0.000 2.529 35 Y HA 0.216 4.766 4.550 0.000 0.000 0.290 35 Y C 1.946 177.880 175.900 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 0.085 nan 8.280 nan 0.000 0.522 36 R N -1.370 119.224 120.500 0.157 0.000 2.265 36 R HA 0.114 4.454 4.340 0.000 0.000 0.194 36 R C 0.758 177.113 176.300 0.092 0.000 0.931 36 R CA 0.457 56.629 56.100 0.120 0.000 1.032 36 R CB 0.387 30.745 30.300 0.096 0.000 0.980 36 R HN 0.011 nan 8.270 nan 0.000 0.497 37 T N 0.710 115.302 114.554 0.064 0.000 2.940 37 T HA 0.569 4.919 4.350 0.000 0.000 0.288 37 T C -0.825 173.893 174.700 0.031 0.000 1.045 37 T CA -0.800 61.327 62.100 0.044 0.000 1.018 37 T CB 1.166 70.048 68.868 0.023 0.000 1.151 37 T HN 0.076 nan 8.240 nan 0.000 0.529 38 I N -0.150 120.431 120.570 0.019 0.000 3.264 38 I HA 0.723 4.893 4.170 0.000 0.000 0.315 38 I C -1.357 174.732 176.117 -0.047 0.000 1.154 38 I CA -1.405 59.886 61.300 -0.016 0.000 0.962 38 I CB 1.930 39.921 38.000 -0.015 0.000 1.265 38 I HN 0.510 nan 8.210 nan 0.000 0.463 39 R N 2.737 123.183 120.500 -0.091 0.000 2.388 39 R HA 0.514 4.855 4.340 0.000 0.000 0.314 39 R C -0.749 175.454 176.300 -0.162 0.000 0.959 39 R CA -0.545 55.495 56.100 -0.101 0.000 0.851 39 R CB 1.576 31.827 30.300 -0.082 0.000 1.168 39 R HN 0.674 nan 8.270 nan 0.000 0.472 40 R N 2.455 122.860 120.500 -0.159 0.000 2.628 40 R HA 0.441 4.781 4.340 0.000 0.000 0.288 40 R C -1.288 174.869 176.300 -0.238 0.000 0.980 40 R CA -0.736 55.235 56.100 -0.216 0.000 0.891 40 R CB 1.832 32.032 30.300 -0.167 0.000 1.188 40 R HN 0.379 nan 8.270 nan 0.000 0.450 41 K N 2.388 122.577 120.400 -0.352 0.000 2.535 41 K HA 0.281 4.601 4.320 0.000 0.000 0.250 41 K C -1.642 174.537 176.600 -0.702 0.000 0.948 41 K CA -0.428 55.520 56.287 -0.565 0.000 0.796 41 K CB 1.467 33.474 32.500 -0.822 0.000 1.216 41 K HN 0.475 nan 8.250 nan 0.000 0.432 42 D N 4.794 124.897 120.400 -0.495 0.000 2.396 42 D HA 0.083 4.723 4.640 0.000 0.000 0.225 42 D C 0.168 176.272 176.300 -0.327 0.000 1.121 42 D CA -0.105 53.709 54.000 -0.309 0.000 0.853 42 D CB 0.499 41.243 40.800 -0.092 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.850 123.163 121.300 0.021 0.000 2.518 43 W HA -0.092 4.568 4.660 0.000 0.000 0.273 43 W C 1.096 177.626 176.519 0.019 0.000 1.247 43 W CA -0.050 57.304 57.345 0.016 0.000 1.288 43 W CB 0.214 29.682 29.460 0.014 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.057 114.761 115.700 0.196 0.000 2.619 44 S HA 0.489 4.959 4.470 0.000 0.000 0.280 44 S C -0.449 174.198 174.600 0.079 0.000 1.150 44 S CA -0.977 57.297 58.200 0.122 0.000 0.978 44 S CB 1.513 64.788 63.200 0.125 0.000 1.041 44 S HN -0.096 nan 8.310 nan 0.000 0.485 45 S N 4.109 119.835 115.700 0.044 0.000 2.563 45 S HA 0.230 4.700 4.470 0.000 0.000 0.294 45 S C -2.252 172.353 174.600 0.008 0.000 1.279 45 S CA -0.188 58.024 58.200 0.020 0.000 1.069 45 S CB -0.416 62.786 63.200 0.003 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.248 nan 4.420 nan 0.000 0.276 46 P C -0.648 176.578 177.300 -0.122 0.000 1.230 46 P CA -0.363 62.673 63.100 -0.106 0.000 0.776 46 P CB 0.351 31.870 31.700 -0.301 0.000 0.888 47 L N 3.620 124.781 121.223 -0.104 0.000 2.397 47 L HA 0.276 4.616 4.340 0.000 0.000 0.271 47 L C 0.755 177.561 176.870 -0.108 0.000 1.148 47 L CA -0.077 54.715 54.840 -0.080 0.000 0.825 47 L CB 0.240 42.272 42.059 -0.045 0.000 1.117 47 L HN 0.314 nan 8.230 nan 0.000 0.456 48 N N 1.387 120.038 118.700 -0.082 0.000 2.479 48 N HA 0.290 5.030 4.740 0.000 0.000 0.261 48 N C -1.039 174.439 175.510 -0.052 0.000 0.979 48 N CA -0.360 52.642 53.050 -0.080 0.000 0.930 48 N CB 1.939 40.379 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.259 115.785 114.554 -0.046 0.000 2.963 49 T HA 0.565 4.915 4.350 0.000 0.000 0.343 49 T C 0.850 175.534 174.700 -0.026 0.000 1.146 49 T CA -0.118 61.964 62.100 -0.030 0.000 1.016 49 T CB 1.004 69.859 68.868 -0.023 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.462 126.267 122.820 -0.025 0.000 5.308 50 A HA -0.213 4.107 4.320 0.000 0.000 0.321 50 A C 0.689 178.259 177.584 -0.024 0.000 1.849 50 A CA 0.939 52.964 52.037 -0.021 0.000 0.713 50 A CB -1.486 17.506 19.000 -0.014 0.000 1.360 50 A HN 0.720 nan 8.150 nan 0.000 0.384 51 L N 1.443 122.655 121.223 -0.018 0.000 2.998 51 L HA 0.305 4.645 4.340 0.000 0.000 0.234 51 L C -0.028 176.833 176.870 -0.015 0.000 1.350 51 L CA -0.093 54.737 54.840 -0.017 0.000 1.202 51 L CB -0.739 41.314 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.156 118.530 118.700 -0.024 0.000 2.331 52 N HA 0.355 5.096 4.740 0.000 0.000 0.280 52 N C -1.547 173.931 175.510 -0.053 0.000 1.155 52 N CA -0.333 52.703 53.050 -0.023 0.000 0.822 52 N CB 3.529 42.009 38.487 -0.012 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.814 121.687 119.914 -0.068 0.000 2.409 53 V HA 0.283 4.403 4.120 0.000 0.000 0.290 53 V C -0.723 175.257 176.094 -0.191 0.000 1.017 53 V CA -0.433 61.765 62.300 -0.169 0.000 0.841 53 V CB 1.387 33.066 31.823 -0.241 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.549 125.243 119.800 -0.177 0.000 2.331 54 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 54 Q C -1.606 174.312 176.000 -0.136 0.000 0.957 54 Q CA -0.634 55.120 55.803 -0.082 0.000 0.923 54 Q CB 1.024 29.749 28.738 -0.021 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.229 123.567 120.300 0.064 0.000 2.600 55 Y HA 0.004 4.554 4.550 0.000 0.000 0.351 55 Y C 1.819 177.757 175.900 0.064 0.000 1.042 55 Y CA 0.058 58.201 58.100 0.071 0.000 1.333 55 Y CB 0.681 39.200 38.460 0.100 0.000 1.172 55 Y HN 0.745 nan 8.280 nan 0.000 0.517 56 T N -1.057 113.585 114.554 0.147 0.000 2.607 56 T HA -0.230 4.120 4.350 0.000 0.000 0.267 56 T C 0.661 175.447 174.700 0.144 0.000 1.049 56 T CA 1.685 63.855 62.100 0.116 0.000 1.162 56 T CB -0.135 68.781 68.868 0.080 0.000 0.863 56 T HN 0.431 nan 8.240 nan 0.000 0.424 57 N N 0.862 119.673 118.700 0.184 0.000 2.793 57 N HA 0.278 5.018 4.740 0.000 0.000 0.251 57 N C -2.105 173.574 175.510 0.281 0.000 1.308 57 N CA -0.319 52.871 53.050 0.233 0.000 0.781 57 N CB 1.403 40.036 38.487 0.244 0.000 1.439 57 N HN 0.278 nan 8.380 nan 0.000 0.562 58 T N 1.125 115.793 114.554 0.189 0.000 2.881 58 T HA 0.441 4.791 4.350 0.000 0.000 0.291 58 T C -0.593 174.073 174.700 -0.056 0.000 0.990 58 T CA -0.439 61.682 62.100 0.035 0.000 0.976 58 T CB 1.036 69.918 68.868 0.023 0.000 0.970 58 T HN 0.222 nan 8.240 nan 0.000 0.438 59 S N 3.210 118.878 115.700 -0.053 0.000 2.480 59 S HA 0.660 5.131 4.470 0.000 0.000 0.286 59 S C -0.175 174.174 174.600 -0.419 0.000 1.180 59 S CA -0.669 57.432 58.200 -0.164 0.000 1.075 59 S CB 0.337 63.732 63.200 0.324 0.000 0.996 59 S HN 0.538 nan 8.310 nan 0.000 0.487 60 I N 2.990 123.065 120.570 -0.825 0.000 2.582 60 I HA 0.453 4.623 4.170 0.000 0.000 0.292 60 I C -0.979 174.565 176.117 -0.955 0.000 1.066 60 I CA -0.600 60.143 61.300 -0.929 0.000 1.053 60 I CB 1.878 39.179 38.000 -1.165 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.502 125.803 120.570 -0.448 0.000 2.388 61 I HA 0.513 4.683 4.170 0.000 0.000 0.281 61 I C 0.042 176.086 176.117 -0.123 0.000 1.046 61 I CA -0.301 60.874 61.300 -0.208 0.000 1.187 61 I CB 1.227 39.190 38.000 -0.062 0.000 1.351 61 I HN 0.581 nan 8.210 nan 0.000 0.472 62 A N 4.286 127.099 122.820 -0.012 0.000 2.273 62 A HA 0.673 4.993 4.320 0.000 0.000 0.315 62 A C 0.956 178.629 177.584 0.148 0.000 1.256 62 A CA -0.067 52.037 52.037 0.113 0.000 0.851 62 A CB 0.747 19.900 19.000 0.255 0.000 1.172 62 A HN 1.060 nan 8.150 nan 0.000 0.508 63 G N 1.419 110.263 108.800 0.073 0.000 2.249 63 G HA2 0.140 4.100 3.960 0.000 0.000 0.273 63 G HA3 0.140 4.100 3.960 0.000 0.000 0.273 63 G C 1.529 176.435 174.900 0.010 0.000 1.036 63 G CA 1.127 46.236 45.100 0.016 0.000 0.824 63 G HN 2.769 nan 8.290 nan 0.000 0.504 64 G N -1.765 107.044 108.800 0.016 0.000 2.184 64 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 64 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 64 G C 0.430 175.444 174.900 0.189 0.000 0.975 64 G CA 0.818 45.978 45.100 0.100 0.000 0.642 64 G HN 1.073 nan 8.290 nan 0.000 0.536 65 R N -0.267 120.339 120.500 0.176 0.000 2.229 65 R HA 0.467 4.807 4.340 0.000 0.000 0.332 65 R C -0.558 175.880 176.300 0.231 0.000 0.989 65 R CA -0.967 55.269 56.100 0.226 0.000 0.842 65 R CB 0.886 31.324 30.300 0.230 0.000 1.119 65 R HN 0.304 nan 8.270 nan 0.000 0.456 66 Y N 4.607 124.939 120.300 0.053 0.000 2.304 66 Y HA 0.428 4.978 4.550 0.000 0.000 0.328 66 Y C -0.721 175.230 175.900 0.085 0.000 1.123 66 Y CA -0.666 57.392 58.100 -0.070 0.000 1.218 66 Y CB 0.607 38.986 38.460 -0.135 0.000 1.207 66 Y HN 0.543 nan 8.280 nan 0.000 0.495 67 F N 1.884 121.399 119.950 -0.724 0.000 2.665 67 F HA 0.572 5.099 4.527 0.000 0.000 0.308 67 F C -1.641 173.769 175.800 -0.650 0.000 1.112 67 F CA -1.254 56.417 58.000 -0.547 0.000 0.972 67 F CB 1.188 40.030 39.000 -0.263 0.000 1.295 67 F HN 0.385 nan 8.300 nan 0.000 0.440 68 E N 3.046 123.108 120.200 -0.229 0.000 2.179 68 E HA 0.565 4.915 4.350 0.000 0.000 0.275 68 E C -1.288 175.320 176.600 0.014 0.000 0.945 68 E CA -0.962 55.353 56.400 -0.143 0.000 0.792 68 E CB 2.580 32.247 29.700 -0.055 0.000 1.125 68 E HN 0.630 nan 8.360 nan 0.000 0.397 69 L N 4.551 125.787 121.223 0.021 0.000 2.264 69 L HA 0.357 4.697 4.340 0.000 0.000 0.287 69 L C -0.705 176.227 176.870 0.103 0.000 1.039 69 L CA -0.413 54.467 54.840 0.068 0.000 0.829 69 L CB 0.265 42.346 42.059 0.037 0.000 1.211 69 L HN 0.366 nan 8.230 nan 0.000 0.427 70 L N 4.530 125.807 121.223 0.090 0.000 2.313 70 L HA 0.354 4.694 4.340 0.000 0.000 0.273 70 L C -0.008 176.914 176.870 0.087 0.000 1.028 70 L CA -0.465 54.428 54.840 0.088 0.000 0.871 70 L CB 0.573 42.669 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.064 119.827 118.700 0.104 0.000 2.740 71 N HA -0.224 4.516 4.740 0.000 0.000 0.248 71 N C -0.308 175.261 175.510 0.098 0.000 1.062 71 N CA 0.557 53.662 53.050 0.090 0.000 0.704 71 N CB -0.806 37.717 38.487 0.061 0.000 0.968 71 N HN 0.572 nan 8.380 nan 0.000 0.547 72 E N 0.560 120.846 120.200 0.144 0.000 2.089 72 E HA 0.290 4.640 4.350 0.000 0.000 0.284 72 E C -0.675 176.039 176.600 0.190 0.000 1.023 72 E CA -0.345 56.147 56.400 0.152 0.000 0.819 72 E CB 0.612 30.406 29.700 0.156 0.000 1.076 72 E HN 0.195 nan 8.360 nan 0.000 0.396 73 T N 3.374 118.001 114.554 0.123 0.000 2.856 73 T HA 0.415 4.765 4.350 0.000 0.000 0.292 73 T C -0.377 174.393 174.700 0.116 0.000 0.980 73 T CA -0.668 61.490 62.100 0.096 0.000 1.091 73 T CB 1.055 69.953 68.868 0.049 0.000 0.936 73 T HN 0.221 nan 8.240 nan 0.000 0.503 74 V N 2.540 122.525 119.914 0.120 0.000 2.409 74 V HA 0.620 4.740 4.120 0.000 0.000 0.291 74 V C 0.482 176.615 176.094 0.065 0.000 1.020 74 V CA -1.237 61.138 62.300 0.125 0.000 0.848 74 V CB 1.246 33.197 31.823 0.212 0.000 0.990 74 V HN 1.134 nan 8.190 nan 0.000 0.430 75 A N 6.352 129.204 122.820 0.054 0.000 2.440 75 A HA 0.687 5.007 4.320 0.000 0.000 0.251 75 A C -0.438 177.163 177.584 0.030 0.000 1.089 75 A CA 0.035 52.093 52.037 0.034 0.000 0.779 75 A CB 0.059 19.078 19.000 0.032 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.660 122.892 121.223 0.014 0.000 2.333 76 L HA 0.497 4.837 4.340 0.000 0.000 0.269 76 L C 0.448 177.323 176.870 0.008 0.000 1.010 76 L CA -0.732 54.113 54.840 0.008 0.000 0.818 76 L CB 1.801 43.853 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.624 121.030 120.400 0.010 0.000 2.205 77 K HA 0.389 4.709 4.320 0.000 0.000 0.279 77 K C 0.052 176.653 176.600 0.002 0.000 1.027 77 K CA -0.446 55.848 56.287 0.011 0.000 0.932 77 K CB 1.254 33.767 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.898 111.699 108.800 0.002 0.000 2.343 78 G HA2 0.036 3.996 3.960 0.000 0.000 0.254 78 G HA3 0.036 3.996 3.960 0.000 0.000 0.254 78 G C -0.261 174.638 174.900 -0.001 0.000 1.277 78 G CA 0.078 45.177 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.594 119.802 120.400 -0.006 0.000 2.697 79 D HA -0.173 4.467 4.640 0.000 0.000 0.238 79 D C 0.160 176.459 176.300 -0.003 0.000 1.152 79 D CA 1.549 55.545 54.000 -0.006 0.000 0.666 79 D CB -0.917 39.881 40.800 -0.004 0.000 1.037 79 D HN 0.575 nan 8.370 nan 0.000 0.423 80 S N -0.820 114.876 115.700 -0.007 0.000 2.596 80 S HA 0.610 5.080 4.470 0.000 0.000 0.270 80 S C -0.987 173.601 174.600 -0.020 0.000 1.155 80 S CA -0.693 57.507 58.200 0.000 0.000 0.827 80 S CB 1.780 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 4.790 124.693 119.914 -0.018 0.000 2.299 81 V HA 0.361 4.481 4.120 0.000 0.000 0.255 81 V C 0.229 176.255 176.094 -0.114 0.000 1.100 81 V CA -0.767 61.477 62.300 -0.093 0.000 0.938 81 V CB -0.098 31.669 31.823 -0.093 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.289 121.909 118.700 -0.133 0.000 2.525 82 N HA 0.302 5.042 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 -0.017 52.991 53.050 -0.069 0.000 0.964 82 N CB 1.316 39.780 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.560 121.843 120.300 -0.028 0.000 2.338 83 Y HA 0.327 4.878 4.550 0.000 0.000 0.328 83 Y C 0.169 175.955 175.900 -0.189 0.000 0.965 83 Y CA -0.914 57.114 58.100 -0.119 0.000 1.208 83 Y CB 0.968 39.417 38.460 -0.020 0.000 1.132 83 Y HN 0.240 nan 8.280 nan 0.000 0.469 84 I N 4.349 124.756 120.570 -0.271 0.000 2.379 84 I HA 0.143 4.313 4.170 0.000 0.000 0.290 84 I C -0.096 175.696 176.117 -0.542 0.000 1.063 84 I CA -0.350 60.734 61.300 -0.359 0.000 1.351 84 I CB -0.443 37.268 38.000 -0.482 0.000 1.410 84 I HN 0.615 nan 8.210 nan 0.000 0.505 85 H N 3.663 122.718 119.070 -0.024 0.000 2.529 85 H HA 0.677 5.233 4.556 0.000 0.000 0.348 85 H C -0.018 175.490 175.328 0.300 0.000 1.152 85 H CA -0.605 55.527 56.048 0.141 0.000 1.202 85 H CB 1.810 31.630 29.762 0.097 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.959 126.068 122.820 0.482 0.000 2.249 86 A HA 0.323 4.643 4.320 0.000 0.000 0.314 86 A C -0.597 177.085 177.584 0.165 0.000 1.290 86 A CA -0.894 51.323 52.037 0.300 0.000 0.893 86 A CB -0.040 19.143 19.000 0.306 0.000 1.165 86 A HN 0.729 nan 8.150 nan 0.000 0.530 87 N N 2.829 121.563 118.700 0.058 0.000 2.469 87 N HA 0.394 5.134 4.740 0.000 0.000 0.253 87 N C -1.073 174.407 175.510 -0.051 0.000 0.970 87 N CA -0.022 53.039 53.050 0.019 0.000 0.940 87 N CB 1.549 40.046 38.487 0.017 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.156 121.711 120.570 -0.025 0.000 2.330 88 I HA 0.147 4.317 4.170 0.000 0.000 0.286 88 I C -0.218 175.887 176.117 -0.021 0.000 1.025 88 I CA -0.563 60.710 61.300 -0.044 0.000 1.197 88 I CB 0.974 38.970 38.000 -0.007 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.510 126.890 120.400 -0.033 0.000 2.461 89 D HA 0.322 4.962 4.640 0.000 0.000 0.240 89 D C 0.757 177.047 176.300 -0.018 0.000 1.094 89 D CA -0.390 53.597 54.000 -0.022 0.000 0.868 89 D CB 1.270 42.057 40.800 -0.023 0.000 1.062 89 D HN 0.400 nan 8.370 nan 0.000 0.530 90 L N 2.217 123.436 121.223 -0.007 0.000 2.353 90 L HA -0.092 4.249 4.340 0.000 0.000 0.220 90 L C 2.423 179.292 176.870 -0.001 0.000 1.133 90 L CA 1.406 56.246 54.840 -0.000 0.000 0.798 90 L CB -0.632 41.433 42.059 0.010 0.000 0.922 90 L HN 0.508 nan 8.230 nan 0.000 0.445 91 T N -3.376 111.175 114.554 -0.005 0.000 2.867 91 T HA -0.155 4.196 4.350 0.000 0.000 0.268 91 T C 1.148 175.845 174.700 -0.005 0.000 1.057 91 T CA 0.516 62.613 62.100 -0.004 0.000 1.136 91 T CB -0.214 68.650 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.030 122.824 119.800 -0.010 0.000 2.664 92 Q HA 0.183 4.523 4.340 0.000 0.000 0.223 92 Q C 1.470 177.463 176.000 -0.010 0.000 1.298 92 Q CA 0.371 56.167 55.803 -0.012 0.000 0.965 92 Q CB 0.217 28.943 28.738 -0.020 0.000 1.510 92 Q HN 0.770 nan 8.270 nan 0.000 0.567 93 T N -2.021 112.530 114.554 -0.004 0.000 2.833 93 T HA -0.163 4.188 4.350 0.000 0.000 0.269 93 T C 1.666 176.366 174.700 0.000 0.000 1.054 93 T CA 1.185 63.286 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 0.422 nan 8.240 nan 0.000 0.466 94 A N 2.280 125.098 122.820 -0.003 0.000 1.874 94 A HA 0.162 4.482 4.320 0.000 0.000 0.214 94 A C 1.411 178.988 177.584 -0.011 0.000 1.189 94 A CA 0.522 52.557 52.037 -0.003 0.000 0.615 94 A CB -0.037 18.962 19.000 -0.003 0.000 0.830 94 A HN 0.568 nan 8.150 nan 0.000 0.443 95 N N -0.107 118.581 118.700 -0.020 0.000 2.762 95 N HA 0.195 4.935 4.740 0.000 0.000 0.252 95 N C -2.438 173.040 175.510 -0.053 0.000 1.269 95 N CA -0.962 52.067 53.050 -0.036 0.000 0.799 95 N CB 1.685 40.153 38.487 -0.032 0.000 1.173 95 N HN 0.232 nan 8.380 nan 0.000 0.516 96 P HA -0.032 nan 4.420 nan 0.000 0.217 96 P C 0.560 177.784 177.300 -0.127 0.000 1.151 96 P CA 0.709 63.766 63.100 -0.072 0.000 0.828 96 P CB 0.629 32.298 31.700 -0.052 0.000 0.788 97 V N 1.595 121.382 119.914 -0.211 0.000 2.432 97 V HA 0.352 4.473 4.120 0.000 0.000 0.275 97 V C 0.530 176.481 176.094 -0.237 0.000 1.043 97 V CA -0.216 61.872 62.300 -0.354 0.000 0.925 97 V CB 0.968 32.309 31.823 -0.803 0.000 0.985 97 V HN 0.250 nan 8.190 nan 0.000 0.466 98 S N 5.302 120.898 115.700 -0.173 0.000 2.549 98 S HA 0.833 5.303 4.470 0.000 0.000 0.280 98 S C -1.109 173.476 174.600 -0.025 0.000 1.109 98 S CA -0.898 57.255 58.200 -0.079 0.000 0.905 98 S CB 1.710 64.885 63.200 -0.041 0.000 1.081 98 S HN 0.426 nan 8.310 nan 0.000 0.477 99 L N 2.161 123.403 121.223 0.032 0.000 2.334 99 L HA 0.842 5.182 4.340 0.000 0.000 0.272 99 L C -0.176 176.761 176.870 0.112 0.000 1.020 99 L CA -0.580 54.328 54.840 0.113 0.000 0.812 99 L CB 2.143 44.298 42.059 0.159 0.000 1.264 99 L HN 1.031 nan 8.230 nan 0.000 0.439 100 S N 0.672 116.460 115.700 0.147 0.000 2.543 100 S HA 0.765 5.235 4.470 0.000 0.000 0.271 100 S C -0.921 173.774 174.600 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 65.116 63.200 0.094 0.000 1.096 100 S HN 0.722 nan 8.310 nan 0.000 0.471 101 A N 2.425 125.319 122.820 0.122 0.000 2.253 101 A HA 0.691 5.011 4.320 0.000 0.000 0.316 101 A C -0.018 177.650 177.584 0.141 0.000 1.327 101 A CA -0.528 51.581 52.037 0.121 0.000 0.917 101 A CB 0.063 19.106 19.000 0.072 0.000 1.162 101 A HN 0.834 nan 8.150 nan 0.000 0.535 102 E N 0.889 121.226 120.200 0.228 0.000 2.235 102 E HA 0.380 4.730 4.350 0.000 0.000 0.265 102 E C 1.111 177.851 176.600 0.232 0.000 0.940 102 E CA -0.072 56.440 56.400 0.186 0.000 0.819 102 E CB 1.375 31.145 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.074 113.567 114.554 0.144 0.000 2.708 103 T HA -0.040 4.310 4.350 0.000 0.000 0.266 103 T C 0.813 175.626 174.700 0.189 0.000 1.037 103 T CA 0.799 62.988 62.100 0.149 0.000 1.146 103 T CB 0.031 68.941 68.868 0.069 0.000 0.865 103 T HN 0.411 nan 8.240 nan 0.000 0.435 104 A N 0.787 123.604 122.820 -0.006 0.000 2.435 104 A HA 0.626 4.946 4.320 0.000 0.000 0.296 104 A C -0.453 176.799 177.584 -0.555 0.000 1.147 104 A CA -0.892 50.932 52.037 -0.355 0.000 0.775 104 A CB 0.898 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 1.730 119.907 118.700 -0.871 0.000 2.400 105 N HA 0.018 4.758 4.740 0.000 0.000 0.267 105 N C -0.833 174.632 175.510 -0.075 0.000 1.208 105 N CA 0.120 52.945 53.050 -0.375 0.000 0.951 105 N CB -0.056 38.223 38.487 -0.346 0.000 1.227 105 N HN 0.492 nan 8.380 nan 0.000 0.488 106 N N 1.860 120.569 118.700 0.015 0.000 2.671 106 N HA 0.039 4.779 4.740 0.000 0.000 0.303 106 N C -0.720 174.750 175.510 -0.067 0.000 1.351 106 N CA -0.105 52.857 53.050 -0.147 0.000 0.991 106 N CB 0.356 38.657 38.487 -0.309 0.000 1.307 106 N HN 0.234 nan 8.380 nan 0.000 0.512 107 S N 1.577 117.335 115.700 0.097 0.000 2.430 107 S HA 0.022 4.492 4.470 0.000 0.000 0.282 107 S C 1.467 176.103 174.600 0.059 0.000 1.186 107 S CA -0.597 57.679 58.200 0.126 0.000 1.060 107 S CB 0.392 63.679 63.200 0.144 0.000 0.966 107 S HN 0.531 nan 8.310 nan 0.000 0.501 108 N N 2.989 121.716 118.700 0.044 0.000 2.368 108 N HA 0.085 4.825 4.740 0.000 0.000 0.176 108 N C 1.121 176.650 175.510 0.031 0.000 1.021 108 N CA 0.739 53.800 53.050 0.018 0.000 0.888 108 N CB -0.643 37.840 38.487 -0.008 0.000 0.995 108 N HN 0.729 nan 8.380 nan 0.000 0.437 109 G N -0.254 108.587 108.800 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 -0.380 174.507 174.900 -0.022 0.000 1.055 109 G CA 0.285 45.445 45.100 0.101 0.000 0.851 109 G HN 0.357 nan 8.290 nan 0.000 0.500 110 V N 0.899 120.759 119.914 -0.091 0.000 2.521 110 V HA 0.161 4.281 4.120 0.000 0.000 0.286 110 V C 0.874 176.644 176.094 -0.540 0.000 1.034 110 V CA -0.188 61.986 62.300 -0.210 0.000 1.045 110 V CB 1.489 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 4.817 124.825 120.400 -0.653 0.000 2.367 111 D HA 0.094 4.734 4.640 0.000 0.000 0.255 111 D C 1.043 177.075 176.300 -0.448 0.000 1.300 111 D CA -0.073 53.346 54.000 -0.969 0.000 0.959 111 D CB 0.717 41.227 40.800 -0.485 0.000 1.064 111 D HN 0.587 nan 8.370 nan 0.000 0.509 112 I N 0.996 121.365 120.570 -0.335 0.000 2.703 112 I HA -0.008 4.162 4.170 0.000 0.000 0.259 112 I C 1.466 177.599 176.117 0.026 0.000 1.151 112 I CA 0.013 61.275 61.300 -0.063 0.000 1.470 112 I CB -0.094 37.918 38.000 0.020 0.000 1.112 112 I HN 0.036 nan 8.210 nan 0.000 0.437 113 N N 1.921 120.691 118.700 0.116 0.000 2.309 113 N HA -0.086 4.654 4.740 0.000 0.000 0.182 113 N C 1.198 176.746 175.510 0.064 0.000 1.018 113 N CA 1.161 54.281 53.050 0.117 0.000 0.876 113 N CB -0.258 38.337 38.487 0.180 0.000 0.972 113 N HN 0.599 nan 8.380 nan 0.000 0.434 114 N N -0.208 118.517 118.700 0.043 0.000 2.591 114 N HA 0.053 4.793 4.740 0.000 0.000 0.200 114 N C 1.101 176.612 175.510 0.001 0.000 1.040 114 N CA 0.427 53.492 53.050 0.026 0.000 0.911 114 N CB 0.406 38.913 38.487 0.033 0.000 1.259 114 N HN 0.057 nan 8.380 nan 0.000 0.438 115 G N 0.493 109.275 108.800 -0.031 0.000 2.820 115 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 115 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 115 G C -0.266 174.609 174.900 -0.040 0.000 1.323 115 G CA -0.261 44.817 45.100 -0.035 0.000 1.055 115 G HN 0.207 nan 8.290 nan 0.000 0.520 116 S N -1.807 113.872 115.700 -0.035 0.000 2.669 116 S HA 0.844 5.314 4.470 0.000 0.000 0.270 116 S C 0.440 175.014 174.600 -0.044 0.000 1.225 116 S CA 0.316 58.498 58.200 -0.031 0.000 0.991 116 S CB 1.229 64.417 63.200 -0.020 0.000 0.987 116 S HN 2.471 nan 8.310 nan 0.000 0.552 117 G N -1.076 107.703 108.800 -0.036 0.000 2.371 117 G HA2 0.220 4.180 3.960 0.000 0.000 0.663 117 G HA3 0.220 4.180 3.960 0.000 0.000 0.663 117 G C -1.448 173.433 174.900 -0.033 0.000 1.311 117 G CA -0.494 44.583 45.100 -0.039 0.000 0.985 117 G HN 1.422 nan 8.290 nan 0.000 0.566 118 V N 0.519 120.416 119.914 -0.029 0.000 2.370 118 V HA 0.622 4.742 4.120 0.000 0.000 0.283 118 V C 0.265 176.353 176.094 -0.011 0.000 1.023 118 V CA -0.697 61.592 62.300 -0.018 0.000 0.857 118 V CB 1.335 33.147 31.823 -0.018 0.000 0.985 118 V HN 0.983 nan 8.190 nan 0.000 0.443 119 L N 6.287 127.517 121.223 0.012 0.000 2.260 119 L HA 0.477 4.817 4.340 0.000 0.000 0.289 119 L C -0.042 176.872 176.870 0.074 0.000 1.057 119 L CA 0.284 55.153 54.840 0.048 0.000 0.811 119 L CB 0.405 42.524 42.059 0.100 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.593 125.040 120.400 0.078 0.000 2.274 120 K HA 0.711 5.031 4.320 0.000 0.000 0.262 120 K C -1.591 175.129 176.600 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 0.432 nan 8.250 nan 0.000 0.436 121 V N 3.595 123.696 119.914 0.311 0.000 2.697 121 V HA 0.173 4.293 4.120 0.000 0.000 0.300 121 V C -1.102 175.181 176.094 0.315 0.000 1.115 121 V CA -0.830 61.654 62.300 0.307 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 6.957 126.339 119.300 0.136 0.000 2.593 122 C HA 0.570 5.030 4.460 0.000 0.000 0.409 122 C C 1.176 176.191 174.990 0.041 0.000 1.304 122 C CA 0.379 59.269 59.018 -0.213 0.000 2.007 122 C CB -0.384 27.152 27.740 -0.340 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.255 121.152 119.950 -0.090 0.000 2.784 123 F HA 0.499 5.026 4.527 0.000 0.000 0.316 123 F C -0.038 175.738 175.800 -0.039 0.000 1.026 123 F CA -0.354 57.615 58.000 -0.053 0.000 1.188 123 F CB -0.018 38.945 39.000 -0.063 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.919 121.007 120.400 -0.521 0.000 2.964 124 D HA 0.515 5.155 4.640 0.000 0.000 0.234 124 D C -1.221 174.890 176.300 -0.315 0.000 1.223 124 D CA -0.231 53.584 54.000 -0.308 0.000 0.889 124 D CB 2.451 43.119 40.800 -0.220 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.497 122.924 120.570 -0.237 0.000 2.330 125 I HA 0.400 4.570 4.170 0.000 0.000 0.289 125 I C -0.491 175.468 176.117 -0.263 0.000 1.001 125 I CA -0.967 60.124 61.300 -0.348 0.000 1.193 125 I CB 1.709 39.473 38.000 -0.393 0.000 1.345 125 I HN 0.017 nan 8.210 nan 0.000 0.461 126 V N 5.045 124.803 119.914 -0.261 0.000 2.334 126 V HA 0.300 4.420 4.120 0.000 0.000 0.281 126 V C 0.187 176.182 176.094 -0.167 0.000 1.016 126 V CA -0.450 61.747 62.300 -0.172 0.000 0.832 126 V CB 1.389 33.138 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.222 118.694 114.554 -0.135 0.000 2.743 127 T HA 0.513 4.863 4.350 0.000 0.000 0.293 127 T C 0.379 175.035 174.700 -0.073 0.000 0.945 127 T CA -0.303 61.734 62.100 -0.105 0.000 1.030 127 T CB 0.835 69.647 68.868 -0.093 0.000 0.912 127 T HN 0.881 nan 8.240 nan 0.000 0.483 128 T N -0.016 114.503 114.554 -0.058 0.000 2.930 128 T HA 0.793 5.144 4.350 0.000 0.000 0.290 128 T C 0.258 174.940 174.700 -0.030 0.000 1.052 128 T CA -0.912 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.741 70.587 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.024 115.709 115.700 -0.024 0.000 2.753 129 S HA 0.688 5.158 4.470 0.000 0.000 0.302 129 S C 1.644 176.236 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.864 58.200 -0.018 0.000 0.968 129 S CB 0.566 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 3.927 3.960 0.000 0.000 0.218 130 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 130 G C 1.341 176.236 174.900 -0.009 0.000 1.140 130 G CA 1.396 46.491 45.100 -0.008 0.000 0.775 130 G HN 0.911 nan 8.290 nan 0.000 0.545 131 T N -2.104 112.444 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 0.000 0.000 0.246 131 T C 1.254 175.945 174.700 -0.015 0.000 1.036 131 T CA 1.066 63.160 62.100 -0.011 0.000 1.160 131 T CB 0.083 68.945 68.868 -0.011 0.000 0.869 131 T HN 0.493 nan 8.240 nan 0.000 0.419 132 G N 0.444 109.232 108.800 -0.019 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 -0.582 44.504 45.100 -0.024 0.000 0.805 132 G HN 0.348 nan 8.290 nan 0.000 0.548 133 V N 1.372 121.263 119.914 -0.038 0.000 2.521 133 V HA 0.252 4.372 4.120 0.000 0.000 0.286 133 V C 1.695 177.764 176.094 -0.043 0.000 1.034 133 V CA 0.917 63.189 62.300 -0.047 0.000 1.045 133 V CB 0.627 32.414 31.823 -0.060 0.000 0.974 133 V HN 1.027 nan 8.190 nan 0.000 0.480 134 T N 0.628 115.156 114.554 -0.044 0.000 3.004 134 T HA 0.152 4.502 4.350 0.000 0.000 0.243 134 T C 0.652 175.327 174.700 -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 69.094 68.868 -0.035 0.000 0.876 134 T HN 0.817 nan 8.240 nan 0.000 0.449 135 S N -0.419 115.249 115.700 -0.052 0.000 2.550 135 S HA 0.608 5.078 4.470 0.000 0.000 0.270 135 S C -1.094 173.463 174.600 -0.070 0.000 1.145 135 S CA -0.752 57.415 58.200 -0.055 0.000 0.852 135 S CB 1.944 65.115 63.200 -0.048 0.000 1.119 135 S HN 0.325 nan 8.310 nan 0.000 0.465 136 T N 0.927 115.442 114.554 -0.066 0.000 2.848 136 T HA 0.622 4.972 4.350 0.000 0.000 0.285 136 T C -1.522 173.141 174.700 -0.063 0.000 0.995 136 T CA -0.539 61.516 62.100 -0.074 0.000 0.970 136 T CB 1.140 69.965 68.868 -0.071 0.000 0.976 136 T HN 0.793 nan 8.240 nan 0.000 0.441 137 K N 5.551 125.905 120.400 -0.076 0.000 2.463 137 K HA 0.580 4.900 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 -2.239 54.012 56.287 -0.059 0.000 0.814 137 K CB 1.813 34.274 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 -0.188 177.115 177.300 0.005 0.000 1.249 138 P CA -0.622 62.479 63.100 0.001 0.000 0.806 138 P CB 0.696 32.411 31.700 0.025 0.000 0.984 139 I N 2.655 123.237 120.570 0.020 0.000 2.618 139 I HA -0.018 4.152 4.170 0.000 0.000 0.284 139 I C 0.995 177.131 176.117 0.032 0.000 1.146 139 I CA -0.160 61.159 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 0.198 nan 8.210 nan 0.000 0.562 140 V N 5.141 125.069 119.914 0.024 0.000 2.599 140 V HA 0.031 4.151 4.120 0.000 0.000 0.300 140 V C 0.350 176.453 176.094 0.015 0.000 1.034 140 V CA -0.608 61.701 62.300 0.015 0.000 1.115 140 V CB -0.167 31.663 31.823 0.012 0.000 0.934 140 V HN 0.740 nan 8.190 nan 0.000 0.485 141 Q N 3.279 123.080 119.800 0.002 0.000 2.423 141 Q HA 0.304 4.644 4.340 0.000 0.000 0.235 141 Q C 0.072 176.069 176.000 -0.005 0.000 1.100 141 Q CA -0.154 55.646 55.803 -0.005 0.000 0.908 141 Q CB 0.658 29.383 28.738 -0.022 0.000 1.312 141 Q HN 0.908 nan 8.270 nan 0.000 0.497 142 T N 1.494 116.049 114.554 0.001 0.000 2.814 142 T HA 0.162 4.512 4.350 0.000 0.000 0.297 142 T C 0.236 174.933 174.700 -0.006 0.000 0.956 142 T CA -0.193 61.908 62.100 0.001 0.000 1.123 142 T CB 0.601 69.474 68.868 0.009 0.000 0.902 142 T HN 0.290 nan 8.240 nan 0.000 0.528 143 S N 3.017 118.713 115.700 -0.007 0.000 2.406 143 S HA 0.259 4.729 4.470 0.000 0.000 0.224 143 S C 0.279 174.875 174.600 -0.007 0.000 1.426 143 S CA -0.819 57.375 58.200 -0.010 0.000 1.179 143 S CB 0.467 63.660 63.200 -0.012 0.000 1.042 143 S HN 0.714 nan 8.310 nan 0.000 0.479 144 T N 4.371 118.922 114.554 -0.006 0.000 2.769 144 T HA 0.403 4.753 4.350 0.000 0.000 0.293 144 T C -0.053 174.645 174.700 -0.004 0.000 0.931 144 T CA 0.063 62.162 62.100 -0.002 0.000 1.139 144 T CB -0.133 68.736 68.868 0.001 0.000 0.881 144 T HN 0.350 nan 8.240 nan 0.000 0.532 145 L N 2.330 123.552 121.223 -0.003 0.000 2.371 145 L HA 0.464 4.804 4.340 0.000 0.000 0.262 145 L C 1.122 177.991 176.870 -0.002 0.000 1.006 145 L CA -0.898 53.940 54.840 -0.003 0.000 0.818 145 L CB 2.049 44.105 42.059 -0.005 0.000 1.354 145 L HN 0.434 nan 8.230 nan 0.000 0.415 146 D N -0.334 120.065 120.400 -0.001 0.000 2.202 146 D HA 0.024 4.664 4.640 0.000 0.000 0.214 146 D C 0.123 176.421 176.300 -0.003 0.000 0.967 146 D CA 0.909 54.909 54.000 -0.001 0.000 0.871 146 D CB 0.860 41.660 40.800 0.001 0.000 1.020 146 D HN 0.332 nan 8.370 nan 0.000 0.474 147 S N -0.841 114.857 115.700 -0.004 0.000 2.533 147 S HA 0.588 5.058 4.470 0.000 0.000 0.271 147 S C -1.374 173.222 174.600 -0.007 0.000 1.143 147 S CA -0.707 57.490 58.200 -0.006 0.000 0.891 147 S CB 0.920 64.116 63.200 -0.006 0.000 1.105 147 S HN 0.066 nan 8.310 nan 0.000 0.468 148 I N 2.832 123.396 120.570 -0.009 0.000 2.436 148 I HA 0.415 4.585 4.170 0.000 0.000 0.289 148 I C -0.191 175.919 176.117 -0.011 0.000 1.010 148 I CA -0.555 60.739 61.300 -0.010 0.000 1.098 148 I CB 2.131 40.125 38.000 -0.010 0.000 1.266 148 I HN 0.533 nan 8.210 nan 0.000 0.434 149 S N 5.994 121.688 115.700 -0.011 0.000 2.420 149 S HA 0.656 5.127 4.470 0.000 0.000 0.313 149 S C -0.928 173.665 174.600 -0.012 0.000 1.079 149 S CA -0.437 57.756 58.200 -0.012 0.000 1.104 149 S CB 0.852 64.046 63.200 -0.010 0.000 0.969 149 S HN 0.438 nan 8.310 nan 0.000 0.471 150 V N 5.783 125.689 119.914 -0.013 0.000 2.925 150 V HA 0.501 4.621 4.120 0.000 0.000 0.311 150 V C 0.122 176.208 176.094 -0.014 0.000 1.104 150 V CA -0.713 61.579 62.300 -0.013 0.000 0.954 150 V CB 2.286 34.102 31.823 -0.013 0.000 1.022 150 V HN 0.970 nan 8.190 nan 0.000 0.427 151 N N 2.212 120.905 118.700 -0.012 0.000 2.176 151 N HA 0.085 4.825 4.740 0.000 0.000 0.187 151 N C -0.279 175.223 175.510 -0.013 0.000 1.043 151 N CA 0.977 54.019 53.050 -0.013 0.000 0.851 151 N CB 0.244 38.724 38.487 -0.011 0.000 1.018 151 N HN 0.699 nan 8.380 nan 0.000 0.436 152 D N -0.202 120.191 120.400 -0.012 0.000 2.527 152 D HA 0.394 5.034 4.640 0.000 0.000 0.233 152 D C -0.639 175.655 176.300 -0.011 0.000 1.063 152 D CA -0.262 53.731 54.000 -0.012 0.000 0.880 152 D CB 2.897 43.691 40.800 -0.010 0.000 1.457 152 D HN -0.063 nan 8.370 nan 0.000 0.475 153 M N 0.364 119.957 119.600 -0.011 0.000 2.484 153 M HA 0.346 4.826 4.480 0.000 0.000 0.289 153 M C -1.608 174.687 176.300 -0.009 0.000 1.206 153 M CA -0.337 54.957 55.300 -0.010 0.000 0.892 153 M CB 2.517 35.110 32.600 -0.011 0.000 1.712 153 M HN 0.183 nan 8.290 nan 0.000 0.462 154 T N 2.639 117.187 114.554 -0.009 0.000 2.881 154 T HA 0.562 4.912 4.350 0.000 0.000 0.291 154 T C -1.125 173.570 174.700 -0.008 0.000 0.990 154 T CA -0.548 61.547 62.100 -0.008 0.000 0.976 154 T CB 1.543 70.406 68.868 -0.007 0.000 0.970 154 T HN 0.392 nan 8.240 nan 0.000 0.438 155 V N 3.312 123.222 119.914 -0.007 0.000 2.384 155 V HA 0.361 4.481 4.120 0.000 0.000 0.287 155 V C 1.220 177.311 176.094 -0.005 0.000 1.020 155 V CA -0.493 61.803 62.300 -0.006 0.000 0.850 155 V CB 1.597 33.416 31.823 -0.006 0.000 0.987 155 V HN 1.077 nan 8.190 nan 0.000 0.436 156 S N 2.885 118.581 115.700 -0.006 0.000 2.470 156 S HA 0.126 4.596 4.470 0.000 0.000 0.222 156 S C 1.348 175.946 174.600 -0.004 0.000 1.024 156 S CA 0.526 58.723 58.200 -0.006 0.000 0.931 156 S CB 0.364 63.559 63.200 -0.007 0.000 0.791 156 S HN 0.810 nan 8.310 nan 0.000 0.513 157 G N 0.820 109.618 108.800 -0.004 0.000 2.548 157 G HA2 0.616 4.576 3.960 0.000 0.000 0.221 157 G HA3 0.616 4.576 3.960 0.000 0.000 0.221 157 G C -0.166 174.733 174.900 -0.001 0.000 1.796 157 G CA 0.120 45.219 45.100 -0.002 0.000 0.889 157 G HN 0.501 nan 8.290 nan 0.000 0.599 158 S N -1.530 114.169 115.700 -0.001 0.000 2.587 158 S HA 0.501 4.971 4.470 0.000 0.000 0.269 158 S C -1.551 173.049 174.600 -0.001 0.000 1.154 158 S CA -0.516 57.684 58.200 0.000 0.000 0.824 158 S CB 1.510 64.711 63.200 0.002 0.000 1.118 158 S HN 0.349 nan 8.310 nan 0.000 0.462 159 I N 1.686 122.255 120.570 -0.001 0.000 2.404 159 I HA 0.358 4.528 4.170 0.000 0.000 0.293 159 I C -0.865 175.252 176.117 -0.001 0.000 0.992 159 I CA -0.429 60.870 61.300 -0.002 0.000 1.149 159 I CB 1.677 39.674 38.000 -0.004 0.000 1.315 159 I HN 0.565 nan 8.210 nan 0.000 0.446 160 D N 6.479 126.879 120.400 -0.000 0.000 2.467 160 D HA 0.362 5.002 4.640 0.000 0.000 0.220 160 D C -0.523 175.776 176.300 -0.002 0.000 1.103 160 D CA -0.388 53.612 54.000 0.001 0.000 0.886 160 D CB 0.850 41.652 40.800 0.003 0.000 1.025 160 D HN 0.296 nan 8.370 nan 0.000 0.514 161 V N 2.115 122.026 119.914 -0.004 0.000 2.617 161 V HA 0.691 4.811 4.120 0.000 0.000 0.298 161 V C -2.269 173.821 176.094 -0.008 0.000 1.048 161 V CA -2.075 60.220 62.300 -0.009 0.000 0.964 161 V CB 0.995 32.810 31.823 -0.013 0.000 1.004 161 V HN 0.368 nan 8.190 nan 0.000 0.466 162 P HA 0.295 nan 4.420 nan 0.000 0.267 162 P C -0.611 176.681 177.300 -0.013 0.000 1.209 162 P CA 0.059 63.154 63.100 -0.010 0.000 0.763 162 P CB 0.717 32.408 31.700 -0.014 0.000 0.816 163 V N 4.481 124.397 119.914 0.003 0.000 2.483 163 V HA 0.362 4.482 4.120 0.000 0.000 0.295 163 V C 0.174 176.291 176.094 0.039 0.000 1.035 163 V CA -0.414 61.895 62.300 0.015 0.000 0.896 163 V CB 1.404 33.242 31.823 0.027 0.000 0.986 163 V HN 0.473 nan 8.190 nan 0.000 0.447 164 Q N 2.128 121.967 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 164 Q C -0.747 175.470 176.000 0.361 0.000 1.035 164 Q CA -0.515 55.393 55.803 0.175 0.000 0.781 164 Q CB 2.714 31.509 28.738 0.095 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.035 114.691 114.554 0.288 0.000 2.895 165 T HA 0.795 5.145 4.350 0.000 0.000 0.283 165 T C -0.639 174.073 174.700 0.020 0.000 1.014 165 T CA -0.771 61.438 62.100 0.182 0.000 1.037 165 T CB 1.480 70.400 68.868 0.087 0.000 1.006 165 T HN 0.385 nan 8.240 nan 0.000 0.468 166 L N 1.525 122.629 121.223 -0.198 0.000 2.513 166 L HA 0.632 4.972 4.340 0.000 0.000 0.261 166 L C -0.901 175.834 176.870 -0.226 0.000 0.945 166 L CA -0.239 54.358 54.840 -0.405 0.000 0.848 166 L CB 2.732 44.094 42.059 -1.162 0.000 1.334 166 L HN 0.941 nan 8.230 nan 0.000 0.407 167 T N 3.522 117.989 114.554 -0.145 0.000 3.064 167 T HA 0.438 4.788 4.350 0.000 0.000 0.367 167 T C -0.766 173.906 174.700 -0.047 0.000 1.202 167 T CA -0.309 61.751 62.100 -0.068 0.000 1.133 167 T CB 0.821 69.665 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.483 123.373 119.914 -0.039 0.000 2.406 168 V HA 0.252 4.372 4.120 0.000 0.000 0.272 168 V C 0.420 176.540 176.094 0.042 0.000 1.043 168 V CA -0.721 61.580 62.300 0.001 0.000 0.915 168 V CB 1.173 32.998 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 0.242 4.592 4.350 0.000 0.000 0.269 169 E C 1.141 177.792 176.600 0.086 0.000 1.129 169 E CA 0.004 56.444 56.400 0.066 0.000 0.904 169 E CB 1.236 30.966 29.700 0.050 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.007 125.886 122.820 0.099 0.000 2.032 170 A HA 0.033 4.353 4.320 0.000 0.000 0.221 170 A C 1.190 178.836 177.584 0.104 0.000 1.165 170 A CA 1.403 53.508 52.037 0.112 0.000 0.645 170 A CB -0.340 18.737 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.552 106.293 108.800 0.075 0.000 2.541 171 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 171 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 171 G C 0.060 174.958 174.900 -0.004 0.000 1.286 171 G CA -0.041 45.086 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.914 117.763 118.700 -0.038 0.000 2.857 172 N HA -0.254 4.486 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 3.233 56.222 53.050 -0.102 0.000 0.934 172 N CB -1.027 37.348 38.487 -0.185 0.000 1.115 172 N HN 2.649 nan 8.380 nan 0.000 0.593 173 G N -0.496 108.274 108.800 -0.049 0.000 2.183 173 G HA2 -0.155 3.805 3.960 0.000 0.000 0.168 173 G HA3 -0.155 3.805 3.960 0.000 0.000 0.168 173 G C -0.420 174.486 174.900 0.011 0.000 1.008 173 G CA 0.124 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 0.820 5.160 4.340 0.000 0.000 0.282 174 L C 0.018 176.970 176.870 0.136 0.000 1.051 174 L CA -0.567 54.334 54.840 0.102 0.000 0.804 174 L CB 1.670 43.807 42.059 0.130 0.000 1.197 174 L HN 0.258 nan 8.230 nan 0.000 0.431 175 Q N 4.598 124.513 119.800 0.191 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 -0.719 55.196 55.803 0.186 0.000 0.811 175 Q CB 1.697 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 2.662 123.967 121.223 0.137 0.000 2.362 176 L HA 0.455 4.795 4.340 0.000 0.000 0.275 176 L C -0.495 176.416 176.870 0.068 0.000 0.998 176 L CA -0.777 54.099 54.840 0.060 0.000 0.820 176 L CB 2.044 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 4.077 123.936 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 0.000 0.000 0.254 177 Q C -1.431 174.599 176.000 0.052 0.000 1.032 177 Q CA -0.687 55.175 55.803 0.100 0.000 0.798 177 Q CB 1.485 30.360 28.738 0.228 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.274 123.505 121.223 0.014 0.000 2.325 178 L HA 0.538 4.878 4.340 0.000 0.000 0.279 178 L C 0.173 177.149 176.870 0.177 0.000 1.054 178 L CA -0.067 54.827 54.840 0.089 0.000 0.804 178 L CB 1.847 43.950 42.059 0.074 0.000 1.200 178 L HN 0.377 nan 8.230 nan 0.000 0.436 179 T N 2.256 116.939 114.554 0.214 0.000 3.008 179 T HA 0.261 4.611 4.350 0.000 0.000 0.328 179 T C -0.502 174.275 174.700 0.129 0.000 1.020 179 T CA -0.726 61.487 62.100 0.189 0.000 1.043 179 T CB 0.777 69.704 68.868 0.099 0.000 1.010 179 T HN 0.393 nan 8.240 nan 0.000 0.466 180 K N 3.395 123.865 120.400 0.118 0.000 2.234 180 K HA 0.416 4.736 4.320 0.000 0.000 0.277 180 K C -0.702 175.841 176.600 -0.095 0.000 1.038 180 K CA -0.623 55.588 56.287 -0.127 0.000 0.888 180 K CB 0.611 32.786 32.500 -0.542 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.186 123.537 120.400 -0.080 0.000 2.345 181 K HA 0.146 4.466 4.320 0.000 0.000 0.255 181 K C -0.383 176.183 176.600 -0.057 0.000 0.934 181 K CA -0.746 55.511 56.287 -0.050 0.000 0.801 181 K CB 1.312 33.799 32.500 -0.022 0.000 1.137 181 K HN 0.803 nan 8.250 nan 0.000 0.424 182 N N 2.510 121.178 118.700 -0.053 0.000 2.741 182 N HA -0.245 4.495 4.740 0.000 0.000 0.250 182 N C -0.762 174.707 175.510 -0.069 0.000 1.115 182 N CA 0.937 53.957 53.050 -0.051 0.000 0.724 182 N CB -1.109 37.355 38.487 -0.038 0.000 1.090 182 N HN 0.945 nan 8.380 nan 0.000 0.558 183 N N -1.727 116.913 118.700 -0.100 0.000 2.693 183 N HA -0.277 4.463 4.740 0.000 0.000 0.249 183 N C 0.038 175.484 175.510 -0.106 0.000 1.119 183 N CA 1.540 54.514 53.050 -0.125 0.000 0.717 183 N CB -0.628 37.802 38.487 -0.095 0.000 1.071 183 N HN 0.795 nan 8.380 nan 0.000 0.555 184 D N -0.695 119.650 120.400 -0.091 0.000 3.018 184 D HA 0.136 4.777 4.640 0.000 0.000 0.198 184 D C -0.096 176.199 176.300 -0.008 0.000 1.474 184 D CA -0.219 53.758 54.000 -0.039 0.000 1.429 184 D CB 0.075 40.849 40.800 -0.043 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.516 123.754 121.223 0.024 0.000 2.319 185 L HA 0.510 4.850 4.340 0.000 0.000 0.280 185 L C -1.162 175.597 176.870 -0.184 0.000 1.099 185 L CA -0.116 54.714 54.840 -0.017 0.000 0.828 185 L CB 1.156 43.260 42.059 0.074 0.000 1.150 185 L HN 0.007 nan 8.230 nan 0.000 0.442 186 V N 6.702 126.384 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 0.000 0.000 0.304 186 V C -0.082 175.862 176.094 -0.251 0.000 1.042 186 V CA -0.569 61.517 62.300 -0.356 0.000 0.877 186 V CB 1.699 33.208 31.823 -0.524 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.532 125.058 120.570 -0.073 0.000 2.354 187 I HA 0.378 4.548 4.170 0.000 0.000 0.286 187 I C -0.400 175.725 176.117 0.013 0.000 1.007 187 I CA -0.711 60.573 61.300 -0.027 0.000 1.167 187 I CB 1.818 39.804 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 0.001 0.000 2.461 188 V HA 0.336 4.456 4.120 0.000 0.000 0.275 188 V C 0.355 176.312 176.094 -0.228 0.000 1.047 188 V CA -0.489 61.751 62.300 -0.100 0.000 0.955 188 V CB 0.961 32.691 31.823 -0.156 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.140 124.536 120.500 -0.173 0.000 2.265 189 R HA 0.486 4.826 4.340 0.000 0.000 0.328 189 R C -1.149 174.983 176.300 -0.279 0.000 0.969 189 R CA -0.400 55.600 56.100 -0.167 0.000 0.832 189 R CB 1.220 31.573 30.300 0.090 0.000 1.139 189 R HN 0.521 nan 8.270 nan 0.000 0.457 190 F N 3.509 123.309 119.950 -0.249 0.000 2.427 190 F HA 0.334 4.861 4.527 0.000 0.000 0.352 190 F C 0.119 175.611 175.800 -0.514 0.000 1.100 190 F CA 0.330 58.226 58.000 -0.173 0.000 1.191 190 F CB 0.449 39.454 39.000 0.008 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.312 120.427 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 0.000 0.000 0.312 191 F C 0.517 176.402 175.800 0.142 0.000 1.113 191 F CA -0.671 57.432 58.000 0.172 0.000 0.951 191 F CB 1.614 40.678 39.000 0.107 0.000 1.344 191 F HN 0.717 nan 8.300 nan 0.000 0.462 192 G N 0.745 109.737 108.800 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 -1.201 173.774 174.900 0.124 0.000 1.271 192 G CA -0.496 44.712 45.100 0.180 0.000 0.944 192 G HN 0.996 nan 8.290 nan 0.000 0.568 193 S N -0.971 114.769 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 0.000 0.000 0.262 193 S C -0.324 174.258 174.600 -0.030 0.000 1.138 193 S CA 0.158 58.376 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 1.617 nan 8.310 nan 0.000 0.468 194 V N 4.395 124.262 119.914 -0.079 0.000 2.614 194 V HA 0.738 4.858 4.120 0.000 0.000 0.291 194 V C -0.099 175.864 176.094 -0.219 0.000 1.049 194 V CA 0.430 62.612 62.300 -0.196 0.000 1.038 194 V CB 1.145 32.747 31.823 -0.368 0.000 0.980 194 V HN 1.012 nan 8.190 nan 0.000 0.481 195 S N 3.490 119.046 115.700 -0.240 0.000 2.541 195 S HA 0.546 5.016 4.470 0.000 0.000 0.271 195 S C -0.581 173.869 174.600 -0.249 0.000 1.133 195 S CA -0.648 57.418 58.200 -0.223 0.000 0.876 195 S CB 1.243 64.354 63.200 -0.148 0.000 1.105 195 S HN 1.016 nan 8.310 nan 0.000 0.470 196 N N -0.414 118.135 118.700 -0.252 0.000 2.648 196 N HA -0.146 4.594 4.740 0.000 0.000 0.265 196 N C -1.271 174.042 175.510 -0.328 0.000 1.100 196 N CA 0.930 53.826 53.050 -0.256 0.000 0.715 196 N CB -1.259 37.110 38.487 -0.196 0.000 0.881 196 N HN 0.810 nan 8.380 nan 0.000 0.548 197 I N 0.033 120.356 120.570 -0.413 0.000 2.752 197 I HA 0.346 4.516 4.170 0.000 0.000 0.295 197 I C -0.968 174.890 176.117 -0.431 0.000 1.219 197 I CA -0.337 60.663 61.300 -0.500 0.000 1.030 197 I CB 1.940 39.495 38.000 -0.742 0.000 1.259 197 I HN 0.175 nan 8.210 nan 0.000 0.423 198 Q N 4.454 124.043 119.800 -0.352 0.000 2.297 198 Q HA 0.506 4.846 4.340 0.000 0.000 0.269 198 Q C -1.025 175.082 176.000 0.179 0.000 1.051 198 Q CA -1.197 54.508 55.803 -0.164 0.000 0.869 198 Q CB 1.887 30.367 28.738 -0.430 0.000 1.346 198 Q HN 0.508 nan 8.270 nan 0.000 0.457 199 K N -0.352 120.181 120.400 0.223 0.000 2.412 199 K HA 0.335 4.655 4.320 0.000 0.000 0.281 199 K C 0.554 177.078 176.600 -0.126 0.000 1.027 199 K CA 0.456 56.822 56.287 0.132 0.000 0.989 199 K CB 0.226 32.821 32.500 0.157 0.000 0.935 199 K HN 0.828 nan 8.250 nan 0.000 0.475 200 G N 2.363 110.664 108.800 -0.832 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 -0.763 173.811 174.900 -0.542 0.000 0.977 200 G CA -0.106 44.215 45.100 -1.299 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 0.996 122.082 121.300 -0.358 0.000 2.365 201 W HA 0.629 5.289 4.660 0.000 0.000 0.316 201 W C 0.602 177.047 176.519 -0.124 0.000 1.164 201 W CA -0.750 56.491 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 0.222 nan 8.180 nan 0.000 0.539 202 N N 2.658 121.408 118.700 0.083 0.000 2.492 202 N HA 0.149 4.889 4.740 0.000 0.000 0.260 202 N C -0.271 175.327 175.510 0.146 0.000 1.215 202 N CA 0.039 53.132 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 2.468 122.133 119.600 0.108 0.000 2.146 203 M HA 0.055 4.536 4.480 0.000 0.000 0.352 203 M C 1.628 178.021 176.300 0.154 0.000 1.343 203 M CA -0.348 55.018 55.300 0.110 0.000 1.115 203 M CB 1.066 33.726 32.600 0.099 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.664 118.438 115.700 0.124 0.000 2.381 204 S HA -0.144 4.326 4.470 0.000 0.000 0.230 204 S C 1.155 175.840 174.600 0.143 0.000 1.052 204 S CA 1.187 59.461 58.200 0.124 0.000 1.068 204 S CB -1.042 62.194 63.200 0.061 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.302 110.181 108.800 0.132 0.000 2.468 205 G HA2 0.408 4.368 3.960 0.000 0.000 0.264 205 G HA3 0.408 4.368 3.960 0.000 0.000 0.264 205 G C -0.168 174.860 174.900 0.214 0.000 1.460 205 G CA -0.055 45.124 45.100 0.132 0.000 1.060 205 G HN 0.437 nan 8.290 nan 0.000 0.543 206 T N 0.152 114.811 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 0.000 0.000 0.316 206 T C -0.592 174.324 174.700 0.359 0.000 1.079 206 T CA 0.336 62.559 62.100 0.204 0.000 1.131 206 T CB 0.529 69.467 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.194 122.511 121.300 0.029 0.000 2.436 207 W HA 0.486 5.146 4.660 0.000 0.000 0.347 207 W C -0.368 176.172 176.519 0.034 0.000 1.136 207 W CA -1.318 56.050 57.345 0.037 0.000 1.286 207 W CB 0.349 29.833 29.460 0.039 0.000 1.253 207 W HN 0.328 nan 8.180 nan 0.000 0.617 208 V N 3.196 123.237 119.914 0.211 0.000 2.585 208 V HA -0.074 4.046 4.120 0.000 0.000 0.296 208 V C -0.039 176.166 176.094 0.186 0.000 1.035 208 V CA -0.331 62.054 62.300 0.141 0.000 1.084 208 V CB -0.306 31.576 31.823 0.098 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.140 123.631 120.400 0.152 0.000 2.423 209 D HA 0.100 4.740 4.640 0.000 0.000 0.238 209 D C 1.182 177.624 176.300 0.237 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 1.929 122.545 120.500 0.194 0.000 2.119 210 R HA -0.142 4.198 4.340 0.000 0.000 0.246 210 R C -0.860 175.545 176.300 0.174 0.000 1.146 210 R CA 1.383 57.584 56.100 0.168 0.000 0.962 210 R CB -0.711 29.663 30.300 0.124 0.000 0.863 210 R HN 0.425 nan 8.270 nan 0.000 0.442 211 P HA -0.065 nan 4.420 nan 0.000 0.230 211 P C 0.178 177.481 177.300 0.004 0.000 1.158 211 P CA 1.138 64.296 63.100 0.098 0.000 0.769 211 P CB 0.108 31.864 31.700 0.094 0.000 0.807 212 F N -1.245 118.764 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 0.000 0.000 0.304 212 F C 1.232 177.146 175.800 0.191 0.000 1.094 212 F CA -0.417 57.664 58.000 0.136 0.000 1.275 212 F CB 0.184 39.262 39.000 0.129 0.000 1.073 212 F HN -0.390 nan 8.300 nan 0.000 0.586 213 R N 2.441 123.110 120.500 0.281 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 0.192 0.000 1.069 213 R CA -1.419 54.801 56.100 0.201 0.000 1.022 213 R CB -0.107 30.285 30.300 0.153 0.000 0.976 213 R HN -0.071 nan 8.270 nan 0.000 0.443 214 P HA 0.140 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 -0.346 62.866 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 0.502 123.385 122.820 0.105 0.000 1.929 215 A HA 0.297 4.617 4.320 0.000 0.000 0.216 215 A C 1.202 178.817 177.584 0.052 0.000 1.176 215 A CA 1.719 53.799 52.037 0.071 0.000 0.628 215 A CB -0.994 18.045 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.502 121.349 122.820 0.051 0.000 2.435 216 A HA 0.588 4.908 4.320 0.000 0.000 0.296 216 A C -0.210 177.376 177.584 0.004 0.000 1.147 216 A CA -0.205 51.849 52.037 0.027 0.000 0.775 216 A CB 0.729 19.746 19.000 0.028 0.000 1.340 216 A HN 0.926 nan 8.150 nan 0.000 0.427 217 V N 1.707 121.613 119.914 -0.013 0.000 2.458 217 V HA 0.157 4.277 4.120 0.000 0.000 0.287 217 V C -0.534 175.530 176.094 -0.050 0.000 1.009 217 V CA 0.361 62.641 62.300 -0.034 0.000 1.091 217 V CB 0.301 32.111 31.823 -0.023 0.000 0.960 217 V HN 0.707 nan 8.190 nan 0.000 0.476 218 Q N 5.224 124.966 119.800 -0.097 0.000 2.368 218 Q HA 0.330 4.670 4.340 0.000 0.000 0.256 218 Q C -0.023 175.933 176.000 -0.074 0.000 0.980 218 Q CA -0.104 55.627 55.803 -0.120 0.000 0.887 218 Q CB 1.540 30.105 28.738 -0.288 0.000 1.221 218 Q HN 0.922 nan 8.270 nan 0.000 0.458 219 S N 3.342 119.023 115.700 -0.032 0.000 2.400 219 S HA 0.490 4.960 4.470 0.000 0.000 0.295 219 S C 0.117 174.734 174.600 0.029 0.000 1.113 219 S CA -0.624 57.605 58.200 0.048 0.000 1.064 219 S CB 0.151 63.281 63.200 -0.117 0.000 0.990 219 S HN 0.450 nan 8.310 nan 0.000 0.502 220 L N 3.820 125.118 121.223 0.124 0.000 2.305 220 L HA 0.464 4.804 4.340 0.000 0.000 0.284 220 L C -0.465 176.471 176.870 0.110 0.000 1.013 220 L CA -1.045 53.864 54.840 0.114 0.000 0.819 220 L CB 1.659 43.806 42.059 0.146 0.000 1.227 220 L HN 0.418 nan 8.230 nan 0.000 0.417 221 V N 2.504 122.395 119.914 -0.037 0.000 2.530 221 V HA 0.608 4.728 4.120 0.000 0.000 0.282 221 V C 0.771 176.590 176.094 -0.457 0.000 1.048 221 V CA -0.207 61.941 62.300 -0.254 0.000 0.997 221 V CB 1.088 32.784 31.823 -0.211 0.000 0.987 221 V HN 0.899 nan 8.190 nan 0.000 0.477 222 G N 2.301 110.369 108.800 -1.220 0.000 3.013 222 G HA2 0.612 4.572 3.960 0.000 0.000 0.278 222 G HA3 0.612 4.572 3.960 0.000 0.000 0.278 222 G C -1.424 172.782 174.900 -1.157 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.683 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.716 117.912 119.070 -0.737 0.000 2.894 223 H HA 0.398 4.954 4.556 0.000 0.000 0.367 223 H C -1.297 173.973 175.328 -0.097 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.307 0.000 1.180 223 H CB 1.918 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 2.421 122.128 119.950 -0.405 0.000 2.413 224 F HA 0.327 4.854 4.527 0.000 0.000 0.359 224 F C 1.060 176.710 175.800 -0.249 0.000 1.122 224 F CA -0.367 57.505 58.000 -0.214 0.000 1.160 224 F CB 0.684 39.593 39.000 -0.152 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.896 125.799 122.820 0.138 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 0.609 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 2.211 111.100 108.800 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 0.403 175.365 174.900 0.103 0.000 0.977 226 G CA 0.758 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 -0.533 120.037 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 0.000 0.000 0.239 227 R C 0.024 176.430 176.300 0.176 0.000 1.351 227 R CA -0.183 55.971 56.100 0.089 0.000 1.052 227 R CB 0.504 30.820 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.151 119.341 120.400 0.153 0.000 2.479 228 D HA 0.002 4.642 4.640 0.000 0.000 0.218 228 D C -0.221 176.202 176.300 0.205 0.000 1.177 228 D CA -0.216 53.921 54.000 0.229 0.000 0.830 228 D CB 0.209 41.090 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.061 113.581 114.554 0.146 0.000 2.875 229 T HA 0.630 4.980 4.350 0.000 0.000 0.284 229 T C 0.320 175.208 174.700 0.314 0.000 0.995 229 T CA -0.606 61.614 62.100 0.201 0.000 1.060 229 T CB 1.818 70.757 68.868 0.118 0.000 0.967 229 T HN 0.119 nan 8.240 nan 0.000 0.476 230 S N 1.514 117.411 115.700 0.328 0.000 2.671 230 S HA 0.914 5.384 4.470 0.000 0.000 0.299 230 S C -0.866 173.873 174.600 0.231 0.000 1.116 230 S CA -1.067 57.240 58.200 0.179 0.000 0.912 230 S CB 1.340 64.589 63.200 0.083 0.000 1.130 230 S HN 1.094 nan 8.310 nan 0.000 0.501 231 F N -1.576 118.227 119.950 -0.246 0.000 2.685 231 F HA 0.781 5.308 4.527 0.000 0.000 0.315 231 F C -0.937 174.664 175.800 -0.332 0.000 1.126 231 F CA -0.905 56.886 58.000 -0.348 0.000 0.950 231 F CB 1.453 40.091 39.000 -0.603 0.000 1.360 231 F HN 1.012 nan 8.300 nan 0.000 0.469 232 H N 1.460 120.321 119.070 -0.349 0.000 2.954 232 H HA 0.660 5.216 4.556 0.000 0.000 0.361 232 H C -2.108 173.158 175.328 -0.102 0.000 1.122 232 H CA -1.055 54.828 56.048 -0.274 0.000 1.217 232 H CB 2.195 31.839 29.762 -0.197 0.000 1.776 232 H HN 0.966 nan 8.280 nan 0.000 0.533 233 I N 0.722 121.289 120.570 -0.006 0.000 2.433 233 I HA 0.363 4.533 4.170 0.000 0.000 0.292 233 I C -0.943 175.254 176.117 0.132 0.000 1.001 233 I CA -0.691 60.649 61.300 0.067 0.000 1.119 233 I CB 1.789 39.953 38.000 0.274 0.000 1.289 233 I HN 0.288 nan 8.210 nan 0.000 0.438 234 D N 7.026 127.522 120.400 0.159 0.000 2.380 234 D HA 0.396 5.036 4.640 0.000 0.000 0.230 234 D C -0.115 176.211 176.300 0.042 0.000 1.154 234 D CA 0.181 54.264 54.000 0.138 0.000 0.859 234 D CB 1.080 42.016 40.800 0.228 0.000 1.045 234 D HN 0.516 nan 8.370 nan 0.000 0.495 235 I N 3.407 123.951 120.570 -0.043 0.000 2.260 235 I HA 0.061 4.231 4.170 0.000 0.000 0.297 235 I C 0.636 176.686 176.117 -0.112 0.000 1.143 235 I CA -0.598 60.633 61.300 -0.115 0.000 1.271 235 I CB -0.042 37.838 38.000 -0.200 0.000 1.461 235 I HN 0.055 nan 8.210 nan 0.000 0.530 236 N N 7.764 126.404 118.700 -0.099 0.000 2.415 236 N HA 0.082 4.822 4.740 0.000 0.000 0.248 236 N C -1.621 173.855 175.510 -0.057 0.000 1.271 236 N CA -1.155 51.851 53.050 -0.073 0.000 0.913 236 N CB 0.391 38.826 38.487 -0.087 0.000 1.129 236 N HN 0.220 nan 8.380 nan 0.000 0.444 237 P HA -0.096 nan 4.420 nan 0.000 0.222 237 P C 0.717 178.045 177.300 0.048 0.000 1.147 237 P CA 1.053 64.167 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 -1.030 117.693 118.700 0.039 0.000 2.461 238 N HA 0.018 4.758 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 1.022 54.145 53.050 0.123 0.000 0.878 238 N CB -0.798 37.797 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.059 108.867 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 239 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 239 G C 0.012 174.698 174.900 -0.357 0.000 0.987 239 G CA 0.287 45.393 45.100 0.009 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.266 115.442 115.700 -0.875 0.000 2.531 240 S HA 0.605 5.075 4.470 0.000 0.000 0.279 240 S C 0.055 174.304 174.600 -0.584 0.000 1.305 240 S CA -0.241 57.132 58.200 -1.378 0.000 1.058 240 S CB 1.359 63.708 63.200 -1.419 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 4.424 4.170 0.000 0.000 0.288 241 I C 0.155 176.238 176.117 -0.057 0.000 1.036 241 I CA -0.176 61.038 61.300 -0.143 0.000 1.221 241 I CB 1.136 39.118 38.000 -0.030 0.000 1.385 241 I HN 0.584 nan 8.210 nan 0.000 0.472 242 T N 5.376 119.929 114.554 -0.001 0.000 2.744 242 T HA 0.137 4.487 4.350 0.000 0.000 0.291 242 T C -0.437 174.265 174.700 0.002 0.000 0.957 242 T CA -0.418 61.681 62.100 -0.002 0.000 1.002 242 T CB 0.700 69.593 68.868 0.042 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.785 124.945 121.300 -0.232 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 -0.473 0.000 1.319 243 W CA -0.830 56.392 57.345 -0.204 0.000 1.213 243 W CB 0.484 29.867 29.460 -0.128 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.714 125.508 121.300 -0.843 0.000 1.832 244 W HA 0.293 4.953 4.660 0.000 0.000 0.297 244 W C 0.662 176.790 176.519 -0.651 0.000 0.891 244 W CA -0.407 56.542 57.345 -0.660 0.000 2.000 244 W CB 0.310 29.314 29.460 -0.760 0.000 1.081 244 W HN 0.408 nan 8.180 nan 0.000 0.499 245 G N 0.474 108.713 108.800 -0.935 0.000 2.671 245 G HA2 0.664 4.624 3.960 0.000 0.000 0.275 245 G HA3 0.664 4.624 3.960 0.000 0.000 0.275 245 G C -0.357 174.696 174.900 0.255 0.000 1.368 245 G CA -0.534 44.408 45.100 -0.264 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.391 122.649 122.820 0.368 0.000 2.351 246 A HA 0.466 4.786 4.320 0.000 0.000 0.257 246 A C 0.256 178.033 177.584 0.321 0.000 1.087 246 A CA -0.528 51.678 52.037 0.282 0.000 0.798 246 A CB 0.022 19.121 19.000 0.164 0.000 1.033 246 A HN 0.529 nan 8.150 nan 0.000 0.488 247 N N 0.546 119.344 118.700 0.163 0.000 2.411 247 N HA 0.164 4.904 4.740 0.000 0.000 0.265 247 N C -0.687 174.794 175.510 -0.048 0.000 1.266 247 N CA 0.732 53.806 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 1.675 122.155 120.570 -0.150 0.000 2.377 248 I HA 0.149 4.319 4.170 0.000 0.000 0.293 248 I C 0.607 176.596 176.117 -0.213 0.000 0.987 248 I CA -0.912 60.264 61.300 -0.207 0.000 1.185 248 I CB 1.223 39.051 38.000 -0.287 0.000 1.341 248 I HN 0.535 nan 8.210 nan 0.000 0.455 249 D N 5.196 125.492 120.400 -0.173 0.000 2.403 249 D HA 0.152 4.792 4.640 0.000 0.000 0.278 249 D C 0.785 176.995 176.300 -0.151 0.000 1.230 249 D CA -0.333 53.576 54.000 -0.152 0.000 1.062 249 D CB 0.544 41.273 40.800 -0.119 0.000 1.119 249 D HN 0.301 nan 8.370 nan 0.000 0.557 250 K N -1.250 119.077 120.400 -0.123 0.000 2.209 250 K HA -0.016 4.304 4.320 0.000 0.000 0.204 250 K C 0.203 176.743 176.600 -0.099 0.000 1.048 250 K CA 0.916 57.138 56.287 -0.108 0.000 0.940 250 K CB -0.432 32.016 32.500 -0.087 0.000 0.729 250 K HN 0.407 nan 8.250 nan 0.000 0.451 251 T N 4.241 118.736 114.554 -0.098 0.000 2.799 251 T HA 0.122 4.472 4.350 0.000 0.000 0.296 251 T C -2.393 172.247 174.700 -0.100 0.000 0.947 251 T CA -1.274 60.773 62.100 -0.088 0.000 1.141 251 T CB 0.990 69.809 68.868 -0.082 0.000 0.891 251 T HN 0.041 nan 8.240 nan 0.000 0.533 252 P HA 0.493 nan 4.420 nan 0.000 0.292 252 P C -0.884 176.385 177.300 -0.051 0.000 1.287 252 P CA -0.659 62.396 63.100 -0.075 0.000 0.800 252 P CB 0.565 32.233 31.700 -0.054 0.000 0.945 253 I N 1.967 122.511 120.570 -0.043 0.000 2.378 253 I HA 0.459 4.629 4.170 0.000 0.000 0.291 253 I C 0.619 176.804 176.117 0.112 0.000 0.992 253 I CA -1.012 60.295 61.300 0.012 0.000 1.154 253 I CB 1.558 39.509 38.000 -0.081 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.222 127.112 122.820 0.116 0.000 2.545 254 A HA 0.423 4.743 4.320 0.000 0.000 0.253 254 A C 0.460 178.140 177.584 0.160 0.000 1.074 254 A CA 0.031 52.145 52.037 0.128 0.000 0.760 254 A CB -0.512 18.558 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 -0.317 174.457 174.700 0.123 0.000 0.988 255 T CA -0.940 61.198 62.100 0.064 0.000 0.957 255 T CB 1.077 69.870 68.868 -0.124 0.000 0.930 255 T HN 0.631 nan 8.240 nan 0.000 0.443 256 R N 1.643 122.203 120.500 0.101 0.000 2.725 256 R HA 0.903 5.243 4.340 0.000 0.000 0.277 256 R C -0.128 176.201 176.300 0.049 0.000 0.987 256 R CA -0.729 55.388 56.100 0.029 0.000 0.901 256 R CB 2.200 32.506 30.300 0.011 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.169 110.024 108.800 0.091 0.000 2.347 257 G HA2 0.121 4.081 3.960 0.000 0.000 0.303 257 G HA3 0.121 4.081 3.960 0.000 0.000 0.303 257 G C -1.879 173.148 174.900 0.213 0.000 1.481 257 G CA -0.916 44.276 45.100 0.153 0.000 0.914 257 G HN 0.353 nan 8.290 nan 0.000 0.638 258 N N -0.730 118.035 118.700 0.108 0.000 2.314 258 N HA 0.748 5.488 4.740 0.000 0.000 0.294 258 N C -0.032 175.508 175.510 0.050 0.000 1.029 258 N CA 0.272 53.345 53.050 0.038 0.000 0.845 258 N CB 2.184 40.672 38.487 0.003 0.000 1.321 258 N HN 1.009 nan 8.380 nan 0.000 0.481 259 G N 0.041 108.853 108.800 0.020 0.000 2.707 259 G HA2 0.504 4.464 3.960 0.000 0.000 0.299 259 G HA3 0.504 4.464 3.960 0.000 0.000 0.299 259 G C -1.017 173.907 174.900 0.040 0.000 1.442 259 G CA -0.391 44.733 45.100 0.041 0.000 1.009 259 G HN 0.383 nan 8.290 nan 0.000 0.515 260 S N 0.459 116.162 115.700 0.005 0.000 2.509 260 S HA 0.817 5.287 4.470 0.000 0.000 0.297 260 S C -0.954 173.632 174.600 -0.024 0.000 1.118 260 S CA -0.503 57.663 58.200 -0.056 0.000 1.074 260 S CB 1.043 64.155 63.200 -0.147 0.000 1.038 260 S HN 0.829 nan 8.310 nan 0.000 0.498 261 Y N -0.419 119.755 120.300 -0.210 0.000 2.609 261 Y HA 0.779 5.329 4.550 0.000 0.000 0.336 261 Y C -2.060 173.739 175.900 -0.169 0.000 1.129 261 Y CA -1.714 56.256 58.100 -0.216 0.000 1.040 261 Y CB 0.536 38.950 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 2.999 122.992 119.950 0.072 0.000 2.420 262 F HA 0.531 5.058 4.527 0.000 0.000 0.342 262 F C 0.928 176.785 175.800 0.094 0.000 1.113 262 F CA -1.237 56.755 58.000 -0.013 0.000 1.059 262 F CB 1.375 40.377 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.157 121.853 120.570 0.209 0.000 2.206 263 I HA -0.118 4.052 4.170 0.000 0.000 0.239 263 I C 1.249 177.442 176.117 0.128 0.000 1.078 263 I CA 0.834 62.243 61.300 0.182 0.000 1.367 263 I CB -0.167 37.883 38.000 0.084 0.000 1.078 263 I HN 0.469 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 0.010 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