REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x53_1_O 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 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.101 62.100 0.002 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.607 123.168 120.570 -0.015 0.000 2.339 3 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 3 I C 0.335 176.418 176.117 -0.058 0.000 0.994 3 I CA -0.765 60.517 61.300 -0.030 0.000 1.191 3 I CB 1.588 39.555 38.000 -0.055 0.000 1.343 3 I HN 0.449 nan 8.210 nan 0.000 0.458 4 K N 5.963 126.328 120.400 -0.060 0.000 2.268 4 K HA 0.335 4.655 4.320 -0.000 0.000 0.276 4 K C -0.752 175.597 176.600 -0.418 0.000 1.080 4 K CA -0.434 55.732 56.287 -0.201 0.000 0.910 4 K CB 0.649 33.098 32.500 -0.085 0.000 1.163 4 K HN 0.554 nan 8.250 nan 0.000 0.465 5 N N 2.107 120.510 118.700 -0.495 0.000 2.499 5 N HA 0.243 4.983 4.740 -0.000 0.000 0.281 5 N C -0.156 174.986 175.510 -0.612 0.000 1.098 5 N CA -0.228 52.512 53.050 -0.518 0.000 0.979 5 N CB 0.687 38.553 38.487 -1.036 0.000 1.121 5 N HN 0.388 nan 8.380 nan 0.000 0.466 6 F N -0.851 119.191 119.950 0.154 0.000 2.495 6 F HA 0.145 4.672 4.527 -0.000 0.000 0.272 6 F C 1.222 176.980 175.800 -0.070 0.000 0.919 6 F CA -0.196 57.845 58.000 0.069 0.000 1.178 6 F CB 0.227 39.230 39.000 0.005 0.000 1.030 6 F HN 0.267 nan 8.300 nan 0.000 0.777 7 T N 2.723 117.174 114.554 -0.172 0.000 4.099 7 T HA 0.314 4.664 4.350 -0.000 0.000 0.223 7 T C -0.890 173.163 174.700 -1.078 0.000 0.968 7 T CA 0.506 62.282 62.100 -0.539 0.000 0.966 7 T CB -1.413 67.138 68.868 -0.529 0.000 1.328 7 T HN -0.099 nan 8.240 nan 0.000 0.783 8 F N -0.427 119.330 119.950 -0.322 0.000 2.685 8 F HA 0.598 5.125 4.527 -0.000 0.000 0.315 8 F C -0.535 175.123 175.800 -0.238 0.000 1.126 8 F CA -1.997 55.744 58.000 -0.431 0.000 0.950 8 F CB 1.199 39.867 39.000 -0.553 0.000 1.360 8 F HN 0.024 nan 8.300 nan 0.000 0.469 9 F N 0.455 120.616 119.950 0.351 0.000 2.384 9 F HA 0.483 5.010 4.527 -0.000 0.000 0.338 9 F C 0.335 176.352 175.800 0.362 0.000 1.103 9 F CA -0.730 57.446 58.000 0.294 0.000 1.157 9 F CB 1.294 40.404 39.000 0.182 0.000 1.167 9 F HN 0.146 nan 8.300 nan 0.000 0.529 10 S N 4.226 120.177 115.700 0.418 0.000 2.505 10 S HA 0.264 4.734 4.470 -0.000 0.000 0.280 10 S C -1.989 172.684 174.600 0.122 0.000 1.197 10 S CA -0.997 57.306 58.200 0.171 0.000 1.138 10 S CB 1.095 64.346 63.200 0.084 0.000 1.010 10 S HN 0.372 nan 8.310 nan 0.000 0.480 11 P HA -0.023 nan 4.420 nan 0.000 0.217 11 P C 0.728 178.036 177.300 0.012 0.000 1.150 11 P CA 0.891 64.015 63.100 0.040 0.000 0.832 11 P CB 0.139 31.857 31.700 0.031 0.000 0.787 12 N N -1.203 117.494 118.700 -0.005 0.000 2.314 12 N HA 0.046 4.786 4.740 -0.000 0.000 0.200 12 N C -0.053 175.450 175.510 -0.013 0.000 1.135 12 N CA 0.296 53.336 53.050 -0.016 0.000 0.835 12 N CB -0.178 38.289 38.487 -0.034 0.000 0.989 12 N HN -0.087 nan 8.380 nan 0.000 0.478 13 S N -0.843 114.860 115.700 0.005 0.000 3.521 13 S HA -0.153 4.317 4.470 -0.000 0.000 0.328 13 S C 1.204 175.805 174.600 0.002 0.000 1.165 13 S CA 1.429 59.641 58.200 0.020 0.000 0.941 13 S CB -1.736 61.478 63.200 0.024 0.000 0.951 13 S HN 0.729 nan 8.310 nan 0.000 0.539 14 T N -3.908 110.624 114.554 -0.037 0.000 3.051 14 T HA 0.258 4.608 4.350 -0.000 0.000 0.254 14 T C 1.103 175.721 174.700 -0.136 0.000 0.916 14 T CA 0.333 62.397 62.100 -0.059 0.000 0.894 14 T CB 0.064 68.898 68.868 -0.057 0.000 1.251 14 T HN 0.179 nan 8.240 nan 0.000 0.517 15 E N 1.831 121.880 120.200 -0.253 0.000 2.035 15 E HA -0.010 4.340 4.350 -0.000 0.000 0.204 15 E C -0.384 175.744 176.600 -0.787 0.000 1.025 15 E CA 1.573 57.597 56.400 -0.626 0.000 0.835 15 E CB -0.265 28.922 29.700 -0.856 0.000 0.764 15 E HN 0.633 nan 8.360 nan 0.000 0.457 16 F N 0.599 120.560 119.950 0.018 0.000 2.449 16 F HA 0.344 4.871 4.527 -0.000 0.000 0.344 16 F C -2.276 173.564 175.800 0.067 0.000 1.180 16 F CA -2.741 55.257 58.000 -0.004 0.000 1.209 16 F CB 0.748 39.749 39.000 0.003 0.000 1.440 16 F HN -0.160 nan 8.300 nan 0.000 0.526 17 P HA 0.245 nan 4.420 nan 0.000 0.286 17 P C -0.691 176.821 177.300 0.354 0.000 1.269 17 P CA -0.421 62.806 63.100 0.212 0.000 0.787 17 P CB 2.278 34.060 31.700 0.136 0.000 0.920 18 V N 3.546 123.639 119.914 0.299 0.000 2.357 18 V HA 0.705 4.825 4.120 -0.000 0.000 0.284 18 V C 0.326 176.466 176.094 0.076 0.000 1.018 18 V CA -0.194 62.258 62.300 0.254 0.000 0.841 18 V CB 0.838 32.775 31.823 0.190 0.000 0.991 18 V HN 0.733 nan 8.190 nan 0.000 0.437 19 G N 3.905 112.709 108.800 0.008 0.000 2.535 19 G HA2 0.385 4.345 3.960 -0.000 0.000 0.303 19 G HA3 0.385 4.345 3.960 -0.000 0.000 0.303 19 G C 1.079 175.950 174.900 -0.049 0.000 1.237 19 G CA 0.188 45.286 45.100 -0.004 0.000 0.986 19 G HN 1.182 nan 8.290 nan 0.000 0.494 20 S N 0.204 115.901 115.700 -0.004 0.000 2.370 20 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 20 S C 1.983 176.580 174.600 -0.004 0.000 1.033 20 S CA 1.788 59.999 58.200 0.019 0.000 1.011 20 S CB -0.508 62.721 63.200 0.048 0.000 0.852 20 S HN 0.755 nan 8.310 nan 0.000 0.457 21 N N 2.798 121.483 118.700 -0.024 0.000 2.216 21 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 21 N C 1.197 176.634 175.510 -0.121 0.000 1.017 21 N CA 1.570 54.602 53.050 -0.029 0.000 0.861 21 N CB -1.126 37.357 38.487 -0.006 0.000 0.986 21 N HN 0.660 nan 8.380 nan 0.000 0.428 22 N N 0.609 119.163 118.700 -0.244 0.000 2.188 22 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 22 N C 0.850 176.093 175.510 -0.446 0.000 1.018 22 N CA 1.211 53.962 53.050 -0.498 0.000 0.858 22 N CB -0.037 37.872 38.487 -0.962 0.000 0.989 22 N HN 0.178 nan 8.380 nan 0.000 0.426 23 D N -0.170 120.019 120.400 -0.353 0.000 2.194 23 D HA 0.020 4.660 4.640 -0.000 0.000 0.204 23 D C 2.109 178.119 176.300 -0.483 0.000 0.964 23 D CA 0.603 54.313 54.000 -0.484 0.000 0.846 23 D CB -0.512 40.079 40.800 -0.348 0.000 0.962 23 D HN 0.279 nan 8.370 nan 0.000 0.490 24 G N 0.832 109.546 108.800 -0.145 0.000 2.440 24 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 24 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 24 G C 1.634 176.514 174.900 -0.033 0.000 1.154 24 G CA 0.688 45.804 45.100 0.027 0.000 0.767 24 G HN 0.254 nan 8.290 nan 0.000 0.552 25 K N -0.412 119.931 120.400 -0.094 0.000 2.097 25 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 25 K C 2.406 178.934 176.600 -0.121 0.000 1.050 25 K CA 0.942 57.178 56.287 -0.085 0.000 0.938 25 K CB -0.255 32.202 32.500 -0.070 0.000 0.718 25 K HN 0.310 nan 8.250 nan 0.000 0.442 26 L N 0.319 121.409 121.223 -0.222 0.000 2.017 26 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 26 L C 1.977 178.743 176.870 -0.174 0.000 1.073 26 L CA 1.778 56.465 54.840 -0.254 0.000 0.745 26 L CB -0.603 41.211 42.059 -0.409 0.000 0.894 26 L HN 0.088 nan 8.230 nan 0.000 0.432 27 Y N -0.539 119.719 120.300 -0.069 0.000 2.224 27 Y HA -0.187 4.363 4.550 -0.000 0.000 0.289 27 Y C 2.572 178.430 175.900 -0.070 0.000 1.146 27 Y CA 1.588 59.650 58.100 -0.064 0.000 1.182 27 Y CB -0.864 37.564 38.460 -0.053 0.000 0.983 27 Y HN 0.208 nan 8.280 nan 0.000 0.524 28 M N -1.177 118.452 119.600 0.050 0.000 2.159 28 M HA -0.261 4.219 4.480 -0.000 0.000 0.263 28 M C 2.055 178.333 176.300 -0.036 0.000 1.063 28 M CA 1.782 57.059 55.300 -0.037 0.000 1.110 28 M CB -0.361 32.161 32.600 -0.130 0.000 1.374 28 M HN 0.285 nan 8.290 nan 0.000 0.411 29 M N -0.419 119.162 119.600 -0.032 0.000 2.254 29 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 29 M C 1.951 178.243 176.300 -0.014 0.000 1.066 29 M CA 1.249 56.533 55.300 -0.027 0.000 1.123 29 M CB -0.243 32.337 32.600 -0.033 0.000 1.388 29 M HN 0.233 nan 8.290 nan 0.000 0.425 30 L N -1.076 120.148 121.223 0.002 0.000 2.027 30 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 30 L C 2.612 179.485 176.870 0.006 0.000 1.074 30 L CA 1.429 56.276 54.840 0.012 0.000 0.745 30 L CB -0.806 41.281 42.059 0.046 0.000 0.898 30 L HN 0.273 nan 8.230 nan 0.000 0.433 31 T N -1.196 113.362 114.554 0.006 0.000 3.054 31 T HA 0.130 4.480 4.350 -0.000 0.000 0.259 31 T C 1.060 175.750 174.700 -0.016 0.000 1.092 31 T CA 0.751 62.846 62.100 -0.008 0.000 1.121 31 T CB -0.144 68.716 68.868 -0.013 0.000 0.912 31 T HN 0.589 nan 8.240 nan 0.000 0.489 32 G N 2.505 111.294 108.800 -0.019 0.000 2.341 32 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.278 32 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.278 32 G C -0.160 174.722 174.900 -0.030 0.000 1.111 32 G CA 0.363 45.449 45.100 -0.023 0.000 0.982 32 G HN 0.795 nan 8.290 nan 0.000 0.502 33 M N -1.030 118.542 119.600 -0.047 0.000 2.662 33 M HA 0.877 5.357 4.480 -0.000 0.000 0.310 33 M C -0.187 176.051 176.300 -0.103 0.000 1.204 33 M CA -0.916 54.348 55.300 -0.061 0.000 0.891 33 M CB 1.855 34.417 32.600 -0.063 0.000 1.732 33 M HN 0.132 nan 8.290 nan 0.000 0.467 34 D N 0.221 120.567 120.400 -0.089 0.000 2.627 34 D HA 0.264 4.904 4.640 -0.000 0.000 0.259 34 D C -0.106 176.100 176.300 -0.157 0.000 1.164 34 D CA -0.379 53.553 54.000 -0.113 0.000 1.087 34 D CB 0.157 40.964 40.800 0.012 0.000 1.217 34 D HN 0.692 nan 8.370 nan 0.000 0.630 35 Y N -1.049 119.273 120.300 0.037 0.000 2.529 35 Y HA 0.218 4.768 4.550 -0.000 0.000 0.290 35 Y C 1.950 177.881 175.900 0.053 0.000 1.177 35 Y CA 0.152 58.279 58.100 0.045 0.000 1.305 35 Y CB 0.124 38.608 38.460 0.040 0.000 1.047 35 Y HN 0.084 nan 8.280 nan 0.000 0.522 36 R N -1.364 119.229 120.500 0.154 0.000 2.265 36 R HA 0.114 4.454 4.340 -0.000 0.000 0.194 36 R C 0.757 177.111 176.300 0.089 0.000 0.931 36 R CA 0.453 56.623 56.100 0.117 0.000 1.032 36 R CB 0.386 30.742 30.300 0.094 0.000 0.980 36 R HN 0.012 nan 8.270 nan 0.000 0.497 37 T N 0.725 115.315 114.554 0.060 0.000 2.940 37 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 37 T C -0.811 173.905 174.700 0.027 0.000 1.045 37 T CA -0.798 61.327 62.100 0.040 0.000 1.018 37 T CB 1.158 70.038 68.868 0.019 0.000 1.151 37 T HN 0.077 nan 8.240 nan 0.000 0.529 38 I N -0.153 120.426 120.570 0.014 0.000 3.264 38 I HA 0.721 4.891 4.170 -0.000 0.000 0.315 38 I C -1.355 174.730 176.117 -0.053 0.000 1.154 38 I CA -1.404 59.883 61.300 -0.021 0.000 0.962 38 I CB 1.932 39.919 38.000 -0.021 0.000 1.265 38 I HN 0.509 nan 8.210 nan 0.000 0.463 39 R N 2.741 123.182 120.500 -0.097 0.000 2.388 39 R HA 0.514 4.853 4.340 -0.000 0.000 0.314 39 R C -0.745 175.453 176.300 -0.170 0.000 0.959 39 R CA -0.543 55.492 56.100 -0.107 0.000 0.851 39 R CB 1.561 31.809 30.300 -0.087 0.000 1.168 39 R HN 0.672 nan 8.270 nan 0.000 0.472 40 R N 2.460 122.860 120.500 -0.166 0.000 2.628 40 R HA 0.442 4.781 4.340 -0.000 0.000 0.288 40 R C -1.289 174.864 176.300 -0.244 0.000 0.980 40 R CA -0.734 55.231 56.100 -0.224 0.000 0.891 40 R CB 1.829 32.025 30.300 -0.173 0.000 1.188 40 R HN 0.378 nan 8.270 nan 0.000 0.450 41 K N 2.390 122.575 120.400 -0.358 0.000 2.535 41 K HA 0.281 4.601 4.320 -0.000 0.000 0.250 41 K C -1.647 174.531 176.600 -0.703 0.000 0.948 41 K CA -0.427 55.518 56.287 -0.569 0.000 0.796 41 K CB 1.467 33.470 32.500 -0.828 0.000 1.216 41 K HN 0.477 nan 8.250 nan 0.000 0.432 42 D N 4.788 124.891 120.400 -0.495 0.000 2.396 42 D HA 0.084 4.724 4.640 -0.000 0.000 0.225 42 D C 0.168 176.275 176.300 -0.322 0.000 1.121 42 D CA -0.103 53.713 54.000 -0.307 0.000 0.853 42 D CB 0.498 41.243 40.800 -0.091 0.000 1.043 42 D HN 0.631 nan 8.370 nan 0.000 0.500 43 W N 1.844 123.156 121.300 0.019 0.000 2.518 43 W HA -0.092 4.568 4.660 -0.000 0.000 0.273 43 W C 1.099 177.628 176.519 0.018 0.000 1.247 43 W CA -0.051 57.302 57.345 0.014 0.000 1.288 43 W CB 0.222 29.689 29.460 0.012 0.000 1.107 43 W HN 0.219 nan 8.180 nan 0.000 0.586 44 S N -1.049 114.770 115.700 0.199 0.000 2.619 44 S HA 0.489 4.959 4.470 -0.000 0.000 0.280 44 S C -0.448 174.200 174.600 0.080 0.000 1.150 44 S CA -0.975 57.299 58.200 0.123 0.000 0.978 44 S CB 1.517 64.792 63.200 0.125 0.000 1.041 44 S HN -0.097 nan 8.310 nan 0.000 0.485 45 S N 4.107 119.834 115.700 0.045 0.000 2.563 45 S HA 0.228 4.698 4.470 -0.000 0.000 0.294 45 S C -2.250 172.355 174.600 0.008 0.000 1.279 45 S CA -0.184 58.028 58.200 0.020 0.000 1.069 45 S CB -0.414 62.788 63.200 0.003 0.000 0.828 45 S HN 0.643 nan 8.310 nan 0.000 0.497 46 P HA 0.245 nan 4.420 nan 0.000 0.276 46 P C -0.647 176.580 177.300 -0.122 0.000 1.230 46 P CA -0.356 62.679 63.100 -0.107 0.000 0.776 46 P CB 0.351 31.868 31.700 -0.305 0.000 0.888 47 L N 3.617 124.778 121.223 -0.103 0.000 2.397 47 L HA 0.278 4.618 4.340 -0.000 0.000 0.271 47 L C 0.754 177.560 176.870 -0.107 0.000 1.148 47 L CA -0.084 54.708 54.840 -0.080 0.000 0.825 47 L CB 0.247 42.279 42.059 -0.045 0.000 1.117 47 L HN 0.314 nan 8.230 nan 0.000 0.456 48 N N 1.377 120.028 118.700 -0.082 0.000 2.479 48 N HA 0.291 5.031 4.740 -0.000 0.000 0.261 48 N C -1.046 174.432 175.510 -0.052 0.000 0.979 48 N CA -0.363 52.639 53.050 -0.079 0.000 0.930 48 N CB 1.938 40.378 38.487 -0.078 0.000 1.172 48 N HN 0.479 nan 8.380 nan 0.000 0.499 49 T N 1.235 115.761 114.554 -0.046 0.000 2.963 49 T HA 0.567 4.917 4.350 -0.000 0.000 0.343 49 T C 0.855 175.540 174.700 -0.026 0.000 1.146 49 T CA -0.131 61.951 62.100 -0.030 0.000 1.016 49 T CB 1.014 69.868 68.868 -0.022 0.000 1.046 49 T HN 0.702 nan 8.240 nan 0.000 0.496 50 A N 3.451 126.256 122.820 -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 0.933 52.958 52.037 -0.021 0.000 0.713 50 A CB -1.487 17.505 19.000 -0.014 0.000 1.360 50 A HN 0.721 nan 8.150 nan 0.000 0.384 51 L N 1.446 122.658 121.223 -0.018 0.000 2.998 51 L HA 0.304 4.644 4.340 -0.000 0.000 0.234 51 L C -0.034 176.827 176.870 -0.015 0.000 1.350 51 L CA -0.091 54.739 54.840 -0.017 0.000 1.202 51 L CB -0.738 41.315 42.059 -0.010 0.000 1.583 51 L HN 0.470 nan 8.230 nan 0.000 0.456 52 N N -0.148 118.538 118.700 -0.024 0.000 2.331 52 N HA 0.352 5.092 4.740 -0.000 0.000 0.280 52 N C -1.546 173.932 175.510 -0.053 0.000 1.155 52 N CA -0.330 52.706 53.050 -0.023 0.000 0.822 52 N CB 3.526 42.005 38.487 -0.012 0.000 1.619 52 N HN -0.205 nan 8.380 nan 0.000 0.476 53 V N 1.837 121.711 119.914 -0.068 0.000 2.409 53 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 53 V C -0.713 175.267 176.094 -0.189 0.000 1.017 53 V CA -0.434 61.765 62.300 -0.169 0.000 0.841 53 V CB 1.388 33.066 31.823 -0.242 0.000 1.003 53 V HN 0.621 nan 8.190 nan 0.000 0.426 54 Q N 5.557 125.252 119.800 -0.175 0.000 2.331 54 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 54 Q C -1.600 174.320 176.000 -0.134 0.000 0.957 54 Q CA -0.633 55.122 55.803 -0.080 0.000 0.923 54 Q CB 1.013 29.739 28.738 -0.020 0.000 1.212 54 Q HN 0.805 nan 8.270 nan 0.000 0.443 55 Y N 3.234 123.572 120.300 0.064 0.000 2.613 55 Y HA 0.002 4.552 4.550 -0.000 0.000 0.354 55 Y C 1.822 177.760 175.900 0.063 0.000 1.063 55 Y CA 0.065 58.207 58.100 0.071 0.000 1.384 55 Y CB 0.667 39.186 38.460 0.099 0.000 1.199 55 Y HN 0.744 nan 8.280 nan 0.000 0.517 56 T N -1.058 113.584 114.554 0.147 0.000 2.607 56 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 56 T C 0.659 175.445 174.700 0.144 0.000 1.049 56 T CA 1.683 63.853 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 0.850 119.661 118.700 0.184 0.000 2.793 57 N HA 0.277 5.017 4.740 -0.000 0.000 0.251 57 N C -2.107 173.571 175.510 0.281 0.000 1.308 57 N CA -0.318 52.872 53.050 0.232 0.000 0.781 57 N CB 1.404 40.036 38.487 0.243 0.000 1.439 57 N HN 0.276 nan 8.380 nan 0.000 0.562 58 T N 1.134 115.801 114.554 0.188 0.000 2.881 58 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 58 T C -0.592 174.072 174.700 -0.060 0.000 0.990 58 T CA -0.440 61.680 62.100 0.034 0.000 0.976 58 T CB 1.034 69.915 68.868 0.022 0.000 0.970 58 T HN 0.224 nan 8.240 nan 0.000 0.438 59 S N 3.211 118.875 115.700 -0.060 0.000 2.480 59 S HA 0.661 5.131 4.470 -0.000 0.000 0.286 59 S C -0.174 174.163 174.600 -0.440 0.000 1.180 59 S CA -0.670 57.421 58.200 -0.181 0.000 1.075 59 S CB 0.338 63.708 63.200 0.284 0.000 0.996 59 S HN 0.539 nan 8.310 nan 0.000 0.487 60 I N 2.990 123.053 120.570 -0.846 0.000 2.582 60 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 60 I C -0.987 174.536 176.117 -0.990 0.000 1.066 60 I CA -0.602 60.127 61.300 -0.952 0.000 1.053 60 I CB 1.875 39.169 38.000 -1.177 0.000 1.241 60 I HN 0.480 nan 8.210 nan 0.000 0.421 61 I N 5.498 125.784 120.570 -0.474 0.000 2.388 61 I HA 0.517 4.687 4.170 -0.000 0.000 0.281 61 I C 0.041 176.079 176.117 -0.133 0.000 1.046 61 I CA -0.303 60.861 61.300 -0.227 0.000 1.187 61 I CB 1.241 39.198 38.000 -0.072 0.000 1.351 61 I HN 0.581 nan 8.210 nan 0.000 0.472 62 A N 4.292 127.101 122.820 -0.019 0.000 2.273 62 A HA 0.673 4.993 4.320 -0.000 0.000 0.315 62 A C 0.957 178.626 177.584 0.143 0.000 1.256 62 A CA -0.067 52.035 52.037 0.107 0.000 0.851 62 A CB 0.745 19.895 19.000 0.251 0.000 1.172 62 A HN 1.063 nan 8.150 nan 0.000 0.508 63 G N 1.418 110.259 108.800 0.068 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 1.529 176.432 174.900 0.006 0.000 1.036 63 G CA 1.127 46.235 45.100 0.013 0.000 0.824 63 G HN 2.770 nan 8.290 nan 0.000 0.504 64 G N -1.766 107.041 108.800 0.012 0.000 2.162 64 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 64 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 64 G C 0.423 175.434 174.900 0.184 0.000 0.976 64 G CA 0.807 45.964 45.100 0.095 0.000 0.655 64 G HN 1.074 nan 8.290 nan 0.000 0.533 65 R N -0.261 120.342 120.500 0.171 0.000 2.229 65 R HA 0.461 4.801 4.340 -0.000 0.000 0.332 65 R C -0.536 175.898 176.300 0.224 0.000 0.989 65 R CA -0.971 55.262 56.100 0.220 0.000 0.842 65 R CB 0.872 31.306 30.300 0.224 0.000 1.119 65 R HN 0.305 nan 8.270 nan 0.000 0.456 66 Y N 4.597 124.925 120.300 0.046 0.000 2.304 66 Y HA 0.414 4.964 4.550 -0.000 0.000 0.328 66 Y C -0.683 175.268 175.900 0.084 0.000 1.123 66 Y CA -0.572 57.483 58.100 -0.075 0.000 1.218 66 Y CB 0.589 38.962 38.460 -0.144 0.000 1.207 66 Y HN 0.544 nan 8.280 nan 0.000 0.495 67 F N 1.870 121.386 119.950 -0.723 0.000 2.665 67 F HA 0.563 5.090 4.527 -0.000 0.000 0.308 67 F C -1.663 173.756 175.800 -0.636 0.000 1.112 67 F CA -1.255 56.423 58.000 -0.535 0.000 0.972 67 F CB 1.162 40.007 39.000 -0.260 0.000 1.295 67 F HN 0.385 nan 8.300 nan 0.000 0.440 68 E N 3.033 123.104 120.200 -0.214 0.000 2.179 68 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 68 E C -1.294 175.317 176.600 0.017 0.000 0.945 68 E CA -0.975 55.343 56.400 -0.135 0.000 0.792 68 E CB 2.594 32.266 29.700 -0.046 0.000 1.125 68 E HN 0.633 nan 8.360 nan 0.000 0.397 69 L N 4.518 125.753 121.223 0.021 0.000 2.264 69 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 69 L C -0.710 176.221 176.870 0.103 0.000 1.039 69 L CA -0.412 54.469 54.840 0.068 0.000 0.829 69 L CB 0.270 42.350 42.059 0.035 0.000 1.211 69 L HN 0.363 nan 8.230 nan 0.000 0.427 70 L N 4.522 125.800 121.223 0.091 0.000 2.313 70 L HA 0.355 4.695 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 -0.467 54.426 54.840 0.088 0.000 0.871 70 L CB 0.590 42.687 42.059 0.062 0.000 1.242 70 L HN 0.629 nan 8.230 nan 0.000 0.434 71 N N 1.065 119.827 118.700 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 0.097 0.000 1.062 71 N CA 0.558 53.662 53.050 0.090 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 0.143 0.000 2.089 72 E HA 0.288 4.638 4.350 -0.000 0.000 0.284 72 E C -0.679 176.035 176.600 0.190 0.000 1.023 72 E CA -0.343 56.149 56.400 0.152 0.000 0.819 72 E CB 0.611 30.404 29.700 0.156 0.000 1.076 72 E HN 0.193 nan 8.360 nan 0.000 0.396 73 T N 3.403 118.031 114.554 0.122 0.000 2.817 73 T HA 0.409 4.759 4.350 -0.000 0.000 0.293 73 T C -0.373 174.397 174.700 0.115 0.000 0.964 73 T CA -0.665 61.492 62.100 0.095 0.000 1.085 73 T CB 1.043 69.940 68.868 0.049 0.000 0.921 73 T HN 0.220 nan 8.240 nan 0.000 0.502 74 V N 2.579 122.565 119.914 0.120 0.000 2.384 74 V HA 0.618 4.737 4.120 -0.000 0.000 0.287 74 V C 0.492 176.625 176.094 0.065 0.000 1.020 74 V CA -1.235 61.140 62.300 0.124 0.000 0.850 74 V CB 1.236 33.186 31.823 0.212 0.000 0.987 74 V HN 1.132 nan 8.190 nan 0.000 0.436 75 A N 6.370 129.222 122.820 0.054 0.000 2.440 75 A HA 0.682 5.002 4.320 -0.000 0.000 0.251 75 A C -0.434 177.168 177.584 0.030 0.000 1.089 75 A CA 0.036 52.093 52.037 0.033 0.000 0.779 75 A CB 0.051 19.069 19.000 0.031 0.000 1.022 75 A HN 0.798 nan 8.150 nan 0.000 0.492 76 L N 1.686 122.918 121.223 0.014 0.000 2.333 76 L HA 0.495 4.835 4.340 -0.000 0.000 0.269 76 L C 0.456 177.331 176.870 0.008 0.000 1.010 76 L CA -0.729 54.116 54.840 0.007 0.000 0.818 76 L CB 1.792 43.844 42.059 -0.011 0.000 1.306 76 L HN 0.758 nan 8.230 nan 0.000 0.430 77 K N 0.637 121.043 120.400 0.009 0.000 2.205 77 K HA 0.387 4.706 4.320 -0.000 0.000 0.279 77 K C 0.055 176.656 176.600 0.002 0.000 1.027 77 K CA -0.445 55.848 56.287 0.011 0.000 0.932 77 K CB 1.248 33.760 32.500 0.021 0.000 1.032 77 K HN 0.780 nan 8.250 nan 0.000 0.466 78 G N 2.900 111.701 108.800 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 -0.263 174.636 174.900 -0.002 0.000 1.277 78 G CA 0.077 45.176 45.100 -0.002 0.000 0.909 78 G HN 1.033 nan 8.290 nan 0.000 0.502 79 D N -0.591 119.805 120.400 -0.007 0.000 2.697 79 D HA -0.172 4.467 4.640 -0.000 0.000 0.238 79 D C 0.159 176.457 176.300 -0.003 0.000 1.152 79 D CA 1.551 55.547 54.000 -0.007 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 -0.806 114.890 115.700 -0.007 0.000 2.596 80 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 80 S C -0.989 173.599 174.600 -0.020 0.000 1.155 80 S CA -0.692 57.508 58.200 0.000 0.000 0.827 80 S CB 1.776 64.986 63.200 0.016 0.000 1.130 80 S HN 0.165 nan 8.310 nan 0.000 0.467 81 V N 4.789 124.692 119.914 -0.018 0.000 2.299 81 V HA 0.362 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 -0.768 61.476 62.300 -0.093 0.000 0.938 81 V CB -0.101 31.666 31.823 -0.093 0.000 1.139 81 V HN 0.700 nan 8.190 nan 0.000 0.490 82 N N 3.283 121.903 118.700 -0.133 0.000 2.525 82 N HA 0.302 5.042 4.740 -0.000 0.000 0.271 82 N C -1.026 174.344 175.510 -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 39.779 38.487 -0.039 0.000 1.126 82 N HN 0.510 nan 8.380 nan 0.000 0.452 83 Y N 1.559 121.842 120.300 -0.029 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 -0.191 0.000 0.965 83 Y CA -0.914 57.113 58.100 -0.121 0.000 1.208 83 Y CB 0.970 39.418 38.460 -0.021 0.000 1.132 83 Y HN 0.239 nan 8.280 nan 0.000 0.469 84 I N 4.356 124.763 120.570 -0.272 0.000 2.379 84 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 84 I C -0.098 175.691 176.117 -0.546 0.000 1.063 84 I CA -0.352 60.732 61.300 -0.361 0.000 1.351 84 I CB -0.440 37.271 38.000 -0.482 0.000 1.410 84 I HN 0.616 nan 8.210 nan 0.000 0.505 85 H N 3.661 122.716 119.070 -0.025 0.000 2.529 85 H HA 0.677 5.233 4.556 -0.000 0.000 0.348 85 H C -0.020 175.487 175.328 0.298 0.000 1.152 85 H CA -0.607 55.525 56.048 0.139 0.000 1.202 85 H CB 1.812 31.631 29.762 0.095 0.000 1.562 85 H HN 0.740 nan 8.280 nan 0.000 0.515 86 A N 2.956 126.063 122.820 0.480 0.000 2.249 86 A HA 0.322 4.642 4.320 -0.000 0.000 0.314 86 A C -0.600 177.082 177.584 0.163 0.000 1.290 86 A CA -0.895 51.321 52.037 0.298 0.000 0.893 86 A CB -0.046 19.137 19.000 0.305 0.000 1.165 86 A HN 0.728 nan 8.150 nan 0.000 0.530 87 N N 2.825 121.559 118.700 0.056 0.000 2.469 87 N HA 0.393 5.133 4.740 -0.000 0.000 0.253 87 N C -1.067 174.412 175.510 -0.052 0.000 0.970 87 N CA -0.022 53.038 53.050 0.018 0.000 0.940 87 N CB 1.552 40.048 38.487 0.015 0.000 1.128 87 N HN 0.557 nan 8.380 nan 0.000 0.503 88 I N 1.164 121.718 120.570 -0.026 0.000 2.330 88 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 88 I C -0.222 175.882 176.117 -0.021 0.000 1.025 88 I CA -0.560 60.714 61.300 -0.044 0.000 1.197 88 I CB 0.962 38.957 38.000 -0.008 0.000 1.358 88 I HN 0.230 nan 8.210 nan 0.000 0.467 89 D N 6.481 126.861 120.400 -0.033 0.000 2.461 89 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 89 D C 0.771 177.060 176.300 -0.019 0.000 1.094 89 D CA -0.395 53.592 54.000 -0.022 0.000 0.868 89 D CB 1.283 42.069 40.800 -0.023 0.000 1.062 89 D HN 0.398 nan 8.370 nan 0.000 0.530 90 L N 2.202 123.420 121.223 -0.008 0.000 2.265 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 90 L C 2.427 179.296 176.870 -0.002 0.000 1.117 90 L CA 1.455 56.294 54.840 -0.001 0.000 0.782 90 L CB -0.648 41.417 42.059 0.009 0.000 0.914 90 L HN 0.512 nan 8.230 nan 0.000 0.441 91 T N -3.370 111.181 114.554 -0.005 0.000 2.867 91 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 91 T C 1.145 175.842 174.700 -0.005 0.000 1.057 91 T CA 0.513 62.611 62.100 -0.004 0.000 1.136 91 T CB -0.218 68.646 68.868 -0.006 0.000 0.874 91 T HN 0.205 nan 8.240 nan 0.000 0.466 92 Q N 3.033 122.827 119.800 -0.010 0.000 2.664 92 Q HA 0.181 4.521 4.340 -0.000 0.000 0.223 92 Q C 1.475 177.469 176.000 -0.011 0.000 1.298 92 Q CA 0.378 56.174 55.803 -0.012 0.000 0.965 92 Q CB 0.231 28.957 28.738 -0.020 0.000 1.510 92 Q HN 0.769 nan 8.270 nan 0.000 0.567 93 T N -1.991 112.561 114.554 -0.004 0.000 2.833 93 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 93 T C 1.663 176.363 174.700 -0.000 0.000 1.054 93 T CA 1.184 63.284 62.100 0.001 0.000 1.135 93 T CB 0.134 69.005 68.868 0.005 0.000 0.869 93 T HN 0.423 nan 8.240 nan 0.000 0.466 94 A N 2.266 125.084 122.820 -0.003 0.000 1.874 94 A HA 0.165 4.485 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 0.518 52.553 52.037 -0.004 0.000 0.615 94 A CB -0.034 18.965 19.000 -0.002 0.000 0.830 94 A HN 0.565 nan 8.150 nan 0.000 0.443 95 N N -0.108 118.579 118.700 -0.020 0.000 2.762 95 N HA 0.197 4.937 4.740 -0.000 0.000 0.252 95 N C -2.440 173.038 175.510 -0.053 0.000 1.269 95 N CA -0.967 52.062 53.050 -0.037 0.000 0.799 95 N CB 1.679 40.147 38.487 -0.032 0.000 1.173 95 N HN 0.227 nan 8.380 nan 0.000 0.516 96 P HA -0.034 nan 4.420 nan 0.000 0.217 96 P C 0.560 177.783 177.300 -0.128 0.000 1.151 96 P CA 0.716 63.773 63.100 -0.073 0.000 0.828 96 P CB 0.625 32.293 31.700 -0.052 0.000 0.788 97 V N 1.601 121.388 119.914 -0.213 0.000 2.432 97 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 97 V C 0.528 176.478 176.094 -0.240 0.000 1.043 97 V CA -0.218 61.868 62.300 -0.357 0.000 0.925 97 V CB 0.951 32.289 31.823 -0.810 0.000 0.985 97 V HN 0.244 nan 8.190 nan 0.000 0.466 98 S N 5.357 120.953 115.700 -0.174 0.000 2.549 98 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 98 S C -1.096 173.488 174.600 -0.026 0.000 1.109 98 S CA -0.898 57.254 58.200 -0.079 0.000 0.905 98 S CB 1.725 64.900 63.200 -0.041 0.000 1.081 98 S HN 0.425 nan 8.310 nan 0.000 0.477 99 L N 2.173 123.415 121.223 0.031 0.000 2.334 99 L HA 0.837 5.177 4.340 -0.000 0.000 0.272 99 L C -0.172 176.764 176.870 0.110 0.000 1.020 99 L CA -0.575 54.331 54.840 0.111 0.000 0.812 99 L CB 2.137 44.291 42.059 0.157 0.000 1.264 99 L HN 1.029 nan 8.230 nan 0.000 0.439 100 S N 0.694 116.481 115.700 0.146 0.000 2.543 100 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 100 S C -0.912 173.783 174.600 0.158 0.000 1.148 100 S CA -0.817 57.458 58.200 0.125 0.000 0.914 100 S CB 1.862 65.118 63.200 0.093 0.000 1.096 100 S HN 0.720 nan 8.310 nan 0.000 0.471 101 A N 2.443 125.336 122.820 0.122 0.000 2.260 101 A HA 0.688 5.008 4.320 -0.000 0.000 0.312 101 A C -0.013 177.655 177.584 0.140 0.000 1.321 101 A CA -0.527 51.582 52.037 0.120 0.000 0.928 101 A CB 0.055 19.098 19.000 0.071 0.000 1.158 101 A HN 0.835 nan 8.150 nan 0.000 0.542 102 E N 0.890 121.226 120.200 0.227 0.000 2.235 102 E HA 0.378 4.728 4.350 -0.000 0.000 0.265 102 E C 1.115 177.854 176.600 0.231 0.000 0.940 102 E CA -0.068 56.443 56.400 0.185 0.000 0.819 102 E CB 1.374 31.144 29.700 0.117 0.000 1.206 102 E HN 0.720 nan 8.360 nan 0.000 0.409 103 T N -1.073 113.567 114.554 0.143 0.000 2.708 103 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 103 T C 0.811 175.623 174.700 0.186 0.000 1.037 103 T CA 0.797 62.986 62.100 0.148 0.000 1.146 103 T CB 0.033 68.942 68.868 0.068 0.000 0.865 103 T HN 0.410 nan 8.240 nan 0.000 0.435 104 A N 0.787 123.602 122.820 -0.009 0.000 2.435 104 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 104 A C -0.458 176.792 177.584 -0.557 0.000 1.147 104 A CA -0.893 50.929 52.037 -0.359 0.000 0.775 104 A CB 0.901 19.780 19.000 -0.201 0.000 1.340 104 A HN 0.235 nan 8.150 nan 0.000 0.427 105 N N 1.731 119.907 118.700 -0.872 0.000 2.400 105 N HA 0.019 4.759 4.740 -0.000 0.000 0.267 105 N C -0.839 174.626 175.510 -0.075 0.000 1.208 105 N CA 0.119 52.944 53.050 -0.375 0.000 0.951 105 N CB -0.055 38.226 38.487 -0.344 0.000 1.227 105 N HN 0.493 nan 8.380 nan 0.000 0.488 106 N N 1.871 120.579 118.700 0.013 0.000 2.671 106 N HA 0.040 4.780 4.740 -0.000 0.000 0.303 106 N C -0.723 174.746 175.510 -0.068 0.000 1.351 106 N CA -0.108 52.853 53.050 -0.149 0.000 0.991 106 N CB 0.357 38.658 38.487 -0.311 0.000 1.307 106 N HN 0.235 nan 8.380 nan 0.000 0.512 107 S N 1.577 117.335 115.700 0.095 0.000 2.443 107 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 107 S C 1.470 176.104 174.600 0.057 0.000 1.206 107 S CA -0.595 57.680 58.200 0.124 0.000 1.074 107 S CB 0.389 63.674 63.200 0.142 0.000 0.963 107 S HN 0.532 nan 8.310 nan 0.000 0.501 108 N N 3.001 121.727 118.700 0.043 0.000 2.336 108 N HA 0.084 4.824 4.740 -0.000 0.000 0.177 108 N C 1.124 176.651 175.510 0.029 0.000 1.018 108 N CA 0.745 53.805 53.050 0.017 0.000 0.878 108 N CB -0.649 37.833 38.487 -0.009 0.000 0.997 108 N HN 0.729 nan 8.380 nan 0.000 0.433 109 G N -0.258 108.581 108.800 0.066 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 -0.379 174.507 174.900 -0.024 0.000 1.055 109 G CA 0.283 45.442 45.100 0.098 0.000 0.851 109 G HN 0.358 nan 8.290 nan 0.000 0.500 110 V N 0.908 120.767 119.914 -0.092 0.000 2.521 110 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 110 V C 0.878 176.647 176.094 -0.541 0.000 1.034 110 V CA -0.175 61.999 62.300 -0.211 0.000 1.045 110 V CB 1.479 33.232 31.823 -0.117 0.000 0.974 110 V HN 0.428 nan 8.190 nan 0.000 0.480 111 D N 4.849 124.856 120.400 -0.656 0.000 2.367 111 D HA 0.092 4.732 4.640 -0.000 0.000 0.255 111 D C 1.052 177.079 176.300 -0.454 0.000 1.300 111 D CA -0.074 53.340 54.000 -0.977 0.000 0.959 111 D CB 0.709 41.215 40.800 -0.490 0.000 1.064 111 D HN 0.589 nan 8.370 nan 0.000 0.509 112 I N 0.967 121.332 120.570 -0.341 0.000 2.703 112 I HA -0.009 4.161 4.170 -0.000 0.000 0.259 112 I C 1.452 177.582 176.117 0.022 0.000 1.151 112 I CA 0.021 61.282 61.300 -0.066 0.000 1.470 112 I CB -0.087 37.924 38.000 0.018 0.000 1.112 112 I HN 0.035 nan 8.210 nan 0.000 0.437 113 N N 1.881 120.648 118.700 0.111 0.000 2.331 113 N HA -0.080 4.660 4.740 -0.000 0.000 0.180 113 N C 1.202 176.748 175.510 0.059 0.000 1.019 113 N CA 1.124 54.241 53.050 0.112 0.000 0.881 113 N CB -0.250 38.342 38.487 0.174 0.000 0.972 113 N HN 0.595 nan 8.380 nan 0.000 0.435 114 N N -0.189 118.534 118.700 0.039 0.000 2.591 114 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 114 N C 1.096 176.606 175.510 -0.002 0.000 1.040 114 N CA 0.430 53.493 53.050 0.022 0.000 0.911 114 N CB 0.440 38.944 38.487 0.029 0.000 1.259 114 N HN 0.059 nan 8.380 nan 0.000 0.438 115 G N 0.475 109.255 108.800 -0.034 0.000 2.820 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.291 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.291 115 G C -0.280 174.595 174.900 -0.042 0.000 1.323 115 G CA -0.261 44.816 45.100 -0.038 0.000 1.055 115 G HN 0.206 nan 8.290 nan 0.000 0.520 116 S N -1.811 113.867 115.700 -0.036 0.000 2.669 116 S HA 0.844 5.313 4.470 -0.000 0.000 0.270 116 S C 0.437 175.010 174.600 -0.046 0.000 1.225 116 S CA 0.318 58.499 58.200 -0.032 0.000 0.991 116 S CB 1.233 64.421 63.200 -0.021 0.000 0.987 116 S HN 2.466 nan 8.310 nan 0.000 0.552 117 G N -1.058 107.720 108.800 -0.037 0.000 2.371 117 G HA2 0.225 4.185 3.960 -0.000 0.000 0.663 117 G HA3 0.225 4.185 3.960 -0.000 0.000 0.663 117 G C -1.462 173.419 174.900 -0.033 0.000 1.311 117 G CA -0.491 44.585 45.100 -0.040 0.000 0.985 117 G HN 1.418 nan 8.290 nan 0.000 0.566 118 V N 0.515 120.411 119.914 -0.030 0.000 2.370 118 V HA 0.622 4.742 4.120 -0.000 0.000 0.283 118 V C 0.253 176.340 176.094 -0.012 0.000 1.023 118 V CA -0.695 61.594 62.300 -0.019 0.000 0.857 118 V CB 1.332 33.144 31.823 -0.019 0.000 0.985 118 V HN 0.980 nan 8.190 nan 0.000 0.443 119 L N 6.290 127.519 121.223 0.011 0.000 2.260 119 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 119 L C -0.043 176.871 176.870 0.072 0.000 1.057 119 L CA 0.287 55.155 54.840 0.047 0.000 0.811 119 L CB 0.407 42.526 42.059 0.099 0.000 1.184 119 L HN 0.575 nan 8.230 nan 0.000 0.429 120 K N 4.593 125.039 120.400 0.076 0.000 2.274 120 K HA 0.712 5.031 4.320 -0.000 0.000 0.262 120 K C -1.591 175.127 176.600 0.196 0.000 0.961 120 K CA -0.733 55.619 56.287 0.108 0.000 0.833 120 K CB 2.492 34.995 32.500 0.003 0.000 1.102 120 K HN 0.431 nan 8.250 nan 0.000 0.436 121 V N 3.590 123.689 119.914 0.308 0.000 2.697 121 V HA 0.172 4.292 4.120 -0.000 0.000 0.300 121 V C -1.100 175.182 176.094 0.313 0.000 1.115 121 V CA -0.830 61.652 62.300 0.304 0.000 0.912 121 V CB 1.452 33.407 31.823 0.222 0.000 1.024 121 V HN 1.045 nan 8.190 nan 0.000 0.431 122 C N 6.952 126.333 119.300 0.135 0.000 2.593 122 C HA 0.569 5.029 4.460 -0.000 0.000 0.409 122 C C 1.177 176.190 174.990 0.038 0.000 1.304 122 C CA 0.383 59.272 59.018 -0.215 0.000 2.007 122 C CB -0.380 27.155 27.740 -0.342 0.000 2.614 122 C HN 0.980 nan 8.230 nan 0.000 0.585 123 F N 1.248 121.143 119.950 -0.092 0.000 2.784 123 F HA 0.499 5.026 4.527 -0.000 0.000 0.316 123 F C -0.040 175.735 175.800 -0.041 0.000 1.026 123 F CA -0.353 57.613 58.000 -0.056 0.000 1.188 123 F CB -0.018 38.943 39.000 -0.066 0.000 0.999 123 F HN 0.403 nan 8.300 nan 0.000 0.605 124 D N 0.914 120.997 120.400 -0.529 0.000 2.964 124 D HA 0.515 5.155 4.640 -0.000 0.000 0.234 124 D C -1.225 174.885 176.300 -0.317 0.000 1.223 124 D CA -0.231 53.582 54.000 -0.312 0.000 0.889 124 D CB 2.453 43.119 40.800 -0.223 0.000 1.609 124 D HN 0.145 nan 8.370 nan 0.000 0.523 125 I N 2.495 122.921 120.570 -0.239 0.000 2.330 125 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 125 I C -0.491 175.467 176.117 -0.265 0.000 1.001 125 I CA -0.967 60.123 61.300 -0.350 0.000 1.193 125 I CB 1.709 39.472 38.000 -0.395 0.000 1.345 125 I HN 0.017 nan 8.210 nan 0.000 0.461 126 V N 5.040 124.797 119.914 -0.262 0.000 2.334 126 V HA 0.302 4.422 4.120 -0.000 0.000 0.281 126 V C 0.188 176.182 176.094 -0.167 0.000 1.016 126 V CA -0.449 61.747 62.300 -0.173 0.000 0.832 126 V CB 1.395 33.143 31.823 -0.125 0.000 0.999 126 V HN 0.730 nan 8.190 nan 0.000 0.439 127 T N 4.218 118.690 114.554 -0.136 0.000 2.743 127 T HA 0.515 4.865 4.350 -0.000 0.000 0.293 127 T C 0.375 175.031 174.700 -0.074 0.000 0.945 127 T CA -0.306 61.731 62.100 -0.106 0.000 1.030 127 T CB 0.842 69.654 68.868 -0.093 0.000 0.912 127 T HN 0.882 nan 8.240 nan 0.000 0.483 128 T N -0.021 114.498 114.554 -0.058 0.000 2.930 128 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 128 T C 0.257 174.939 174.700 -0.030 0.000 1.052 128 T CA -0.911 61.163 62.100 -0.042 0.000 1.017 128 T CB 1.742 70.588 68.868 -0.038 0.000 1.137 128 T HN 0.529 nan 8.240 nan 0.000 0.511 129 S N 0.039 115.724 115.700 -0.025 0.000 2.753 129 S HA 0.689 5.159 4.470 -0.000 0.000 0.302 129 S C 1.645 176.236 174.600 -0.014 0.000 1.104 129 S CA -0.325 57.865 58.200 -0.018 0.000 0.968 129 S CB 0.562 63.752 63.200 -0.018 0.000 1.278 129 S HN 1.098 nan 8.310 nan 0.000 0.549 130 G N 0.240 109.034 108.800 -0.011 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 1.342 176.236 174.900 -0.009 0.000 1.140 130 G CA 1.397 46.492 45.100 -0.008 0.000 0.775 130 G HN 0.910 nan 8.290 nan 0.000 0.545 131 T N -2.107 112.441 114.554 -0.011 0.000 2.818 131 T HA 0.473 4.823 4.350 -0.000 0.000 0.246 131 T C 1.252 175.944 174.700 -0.015 0.000 1.036 131 T CA 1.064 63.157 62.100 -0.012 0.000 1.160 131 T CB 0.086 68.947 68.868 -0.011 0.000 0.869 131 T HN 0.493 nan 8.240 nan 0.000 0.419 132 G N 0.446 109.234 108.800 -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 -1.363 173.519 174.900 -0.031 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 1.362 121.253 119.914 -0.038 0.000 2.521 133 V HA 0.254 4.374 4.120 -0.000 0.000 0.286 133 V C 1.689 177.757 176.094 -0.043 0.000 1.034 133 V CA 0.912 63.183 62.300 -0.048 0.000 1.045 133 V CB 0.631 32.418 31.823 -0.060 0.000 0.974 133 V HN 1.028 nan 8.190 nan 0.000 0.480 134 T N 0.613 115.141 114.554 -0.044 0.000 3.004 134 T HA 0.155 4.505 4.350 -0.000 0.000 0.243 134 T C 0.652 175.326 174.700 -0.043 0.000 1.020 134 T CA 0.565 62.642 62.100 -0.039 0.000 1.145 134 T CB 0.250 69.097 68.868 -0.035 0.000 0.876 134 T HN 0.819 nan 8.240 nan 0.000 0.449 135 S N -0.421 115.248 115.700 -0.053 0.000 2.550 135 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 135 S C -1.097 173.460 174.600 -0.071 0.000 1.145 135 S CA -0.749 57.418 58.200 -0.055 0.000 0.852 135 S CB 1.944 65.115 63.200 -0.049 0.000 1.119 135 S HN 0.327 nan 8.310 nan 0.000 0.465 136 T N 0.921 115.435 114.554 -0.067 0.000 2.881 136 T HA 0.623 4.973 4.350 -0.000 0.000 0.290 136 T C -1.531 173.131 174.700 -0.064 0.000 1.000 136 T CA -0.539 61.516 62.100 -0.075 0.000 0.978 136 T CB 1.150 69.975 68.868 -0.072 0.000 0.997 136 T HN 0.796 nan 8.240 nan 0.000 0.443 137 K N 5.531 125.885 120.400 -0.077 0.000 2.507 137 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 137 K C -2.822 173.746 176.600 -0.054 0.000 0.943 137 K CA -2.234 54.017 56.287 -0.060 0.000 0.808 137 K CB 1.827 34.288 32.500 -0.065 0.000 1.142 137 K HN 0.333 nan 8.250 nan 0.000 0.426 138 P HA 0.195 nan 4.420 nan 0.000 0.286 138 P C -0.199 177.102 177.300 0.003 0.000 1.261 138 P CA -0.626 62.474 63.100 -0.001 0.000 0.821 138 P CB 0.710 32.424 31.700 0.023 0.000 1.013 139 I N 2.637 123.218 120.570 0.018 0.000 2.618 139 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 139 I C 1.000 177.135 176.117 0.030 0.000 1.146 139 I CA -0.186 61.132 61.300 0.031 0.000 1.425 139 I CB 0.616 38.644 38.000 0.047 0.000 1.383 139 I HN 0.197 nan 8.210 nan 0.000 0.562 140 V N 5.116 125.043 119.914 0.022 0.000 2.599 140 V HA 0.036 4.156 4.120 -0.000 0.000 0.300 140 V C 0.338 176.440 176.094 0.013 0.000 1.034 140 V CA -0.612 61.695 62.300 0.013 0.000 1.115 140 V CB -0.149 31.680 31.823 0.010 0.000 0.934 140 V HN 0.741 nan 8.190 nan 0.000 0.485 141 Q N 3.282 123.082 119.800 -0.000 0.000 2.423 141 Q HA 0.309 4.649 4.340 -0.000 0.000 0.235 141 Q C 0.061 176.056 176.000 -0.008 0.000 1.100 141 Q CA -0.159 55.639 55.803 -0.008 0.000 0.908 141 Q CB 0.684 29.407 28.738 -0.025 0.000 1.312 141 Q HN 0.907 nan 8.270 nan 0.000 0.497 142 T N 1.475 116.028 114.554 -0.002 0.000 2.814 142 T HA 0.164 4.514 4.350 -0.000 0.000 0.297 142 T C 0.247 174.942 174.700 -0.009 0.000 0.956 142 T CA -0.211 61.888 62.100 -0.002 0.000 1.123 142 T CB 0.611 69.483 68.868 0.006 0.000 0.902 142 T HN 0.292 nan 8.240 nan 0.000 0.528 143 S N 3.000 118.694 115.700 -0.010 0.000 2.406 143 S HA 0.251 4.721 4.470 -0.000 0.000 0.224 143 S C 0.290 174.884 174.600 -0.010 0.000 1.426 143 S CA -0.815 57.377 58.200 -0.013 0.000 1.179 143 S CB 0.425 63.616 63.200 -0.015 0.000 1.042 143 S HN 0.718 nan 8.310 nan 0.000 0.479 144 T N 4.281 118.830 114.554 -0.009 0.000 2.769 144 T HA 0.385 4.735 4.350 -0.000 0.000 0.293 144 T C -0.036 174.660 174.700 -0.008 0.000 0.931 144 T CA 0.116 62.212 62.100 -0.006 0.000 1.139 144 T CB -0.149 68.717 68.868 -0.003 0.000 0.881 144 T HN 0.349 nan 8.240 nan 0.000 0.532 145 L N 2.315 123.534 121.223 -0.006 0.000 2.350 145 L HA 0.465 4.805 4.340 -0.000 0.000 0.260 145 L C 1.104 177.970 176.870 -0.005 0.000 1.015 145 L CA -0.925 53.911 54.840 -0.007 0.000 0.821 145 L CB 2.024 44.078 42.059 -0.009 0.000 1.370 145 L HN 0.411 nan 8.230 nan 0.000 0.416 146 D N -0.296 120.101 120.400 -0.005 0.000 2.214 146 D HA 0.021 4.661 4.640 -0.000 0.000 0.217 146 D C 0.117 176.414 176.300 -0.006 0.000 0.973 146 D CA 0.958 54.955 54.000 -0.004 0.000 0.880 146 D CB 0.793 41.591 40.800 -0.003 0.000 1.031 146 D HN 0.315 nan 8.370 nan 0.000 0.468 147 S N -0.773 114.923 115.700 -0.007 0.000 2.546 147 S HA 0.572 5.042 4.470 -0.000 0.000 0.272 147 S C -1.247 173.347 174.600 -0.010 0.000 1.140 147 S CA -0.710 57.485 58.200 -0.009 0.000 0.920 147 S CB 0.736 63.931 63.200 -0.009 0.000 1.083 147 S HN 0.077 nan 8.310 nan 0.000 0.476 148 I N 3.057 123.620 120.570 -0.011 0.000 2.406 148 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 148 I C -0.046 176.063 176.117 -0.013 0.000 0.999 148 I CA -0.541 60.752 61.300 -0.012 0.000 1.124 148 I CB 2.081 40.074 38.000 -0.012 0.000 1.289 148 I HN 0.539 nan 8.210 nan 0.000 0.441 149 S N 6.189 121.882 115.700 -0.013 0.000 2.474 149 S HA 0.551 5.021 4.470 -0.000 0.000 0.320 149 S C -0.845 173.747 174.600 -0.013 0.000 1.067 149 S CA -0.457 57.734 58.200 -0.013 0.000 1.127 149 S CB 0.675 63.868 63.200 -0.012 0.000 0.971 149 S HN 0.427 nan 8.310 nan 0.000 0.472 150 V N 5.526 125.431 119.914 -0.014 0.000 2.864 150 V HA 0.547 4.667 4.120 -0.000 0.000 0.314 150 V C 0.236 176.321 176.094 -0.015 0.000 1.073 150 V CA -0.685 61.607 62.300 -0.014 0.000 0.956 150 V CB 2.155 33.970 31.823 -0.014 0.000 1.023 150 V HN 0.934 nan 8.190 nan 0.000 0.435 151 N N 2.078 120.770 118.700 -0.013 0.000 2.240 151 N HA 0.124 4.864 4.740 -0.000 0.000 0.187 151 N C -0.263 175.238 175.510 -0.014 0.000 1.042 151 N CA 0.833 53.876 53.050 -0.013 0.000 0.861 151 N CB 0.273 38.754 38.487 -0.011 0.000 1.026 151 N HN 0.712 nan 8.380 nan 0.000 0.441 152 D N -0.024 120.369 120.400 -0.012 0.000 2.601 152 D HA 0.377 5.017 4.640 -0.000 0.000 0.230 152 D C -0.679 175.614 176.300 -0.012 0.000 1.106 152 D CA -0.256 53.737 54.000 -0.012 0.000 0.873 152 D CB 3.018 43.812 40.800 -0.010 0.000 1.515 152 D HN -0.057 nan 8.370 nan 0.000 0.468 153 M N 0.532 120.125 119.600 -0.012 0.000 2.484 153 M HA 0.309 4.789 4.480 -0.000 0.000 0.289 153 M C -1.645 174.649 176.300 -0.010 0.000 1.206 153 M CA -0.336 54.957 55.300 -0.011 0.000 0.892 153 M CB 2.625 35.217 32.600 -0.012 0.000 1.712 153 M HN 0.179 nan 8.290 nan 0.000 0.462 154 T N 2.666 117.214 114.554 -0.009 0.000 2.890 154 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 154 T C -1.106 173.589 174.700 -0.009 0.000 0.993 154 T CA -0.526 61.569 62.100 -0.008 0.000 0.979 154 T CB 1.446 70.309 68.868 -0.008 0.000 0.967 154 T HN 0.390 nan 8.240 nan 0.000 0.441 155 V N 3.422 123.331 119.914 -0.008 0.000 2.384 155 V HA 0.349 4.469 4.120 -0.000 0.000 0.287 155 V C 1.235 177.325 176.094 -0.006 0.000 1.020 155 V CA -0.472 61.823 62.300 -0.007 0.000 0.850 155 V CB 1.549 33.368 31.823 -0.007 0.000 0.987 155 V HN 1.069 nan 8.190 nan 0.000 0.436 156 S N 2.885 118.581 115.700 -0.007 0.000 2.470 156 S HA 0.129 4.599 4.470 -0.000 0.000 0.222 156 S C 1.343 175.939 174.600 -0.005 0.000 1.024 156 S CA 0.510 58.706 58.200 -0.006 0.000 0.931 156 S CB 0.379 63.575 63.200 -0.008 0.000 0.791 156 S HN 0.804 nan 8.310 nan 0.000 0.513 157 G N 0.814 109.611 108.800 -0.005 0.000 2.543 157 G HA2 0.619 4.579 3.960 -0.000 0.000 0.221 157 G HA3 0.619 4.579 3.960 -0.000 0.000 0.221 157 G C -0.173 174.726 174.900 -0.002 0.000 1.902 157 G CA 0.109 45.207 45.100 -0.003 0.000 0.838 157 G HN 0.498 nan 8.290 nan 0.000 0.650 158 S N -1.518 114.181 115.700 -0.002 0.000 2.587 158 S HA 0.502 4.972 4.470 -0.000 0.000 0.269 158 S C -1.559 173.040 174.600 -0.001 0.000 1.154 158 S CA -0.514 57.686 58.200 -0.001 0.000 0.824 158 S CB 1.510 64.711 63.200 0.001 0.000 1.118 158 S HN 0.350 nan 8.310 nan 0.000 0.462 159 I N 1.679 122.248 120.570 -0.002 0.000 2.404 159 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 159 I C -0.865 175.251 176.117 -0.002 0.000 0.992 159 I CA -0.429 60.869 61.300 -0.003 0.000 1.149 159 I CB 1.684 39.681 38.000 -0.005 0.000 1.315 159 I HN 0.564 nan 8.210 nan 0.000 0.446 160 D N 6.457 126.856 120.400 -0.001 0.000 2.467 160 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 160 D C -0.523 175.775 176.300 -0.003 0.000 1.103 160 D CA -0.388 53.612 54.000 -0.000 0.000 0.886 160 D CB 0.848 41.649 40.800 0.002 0.000 1.025 160 D HN 0.297 nan 8.370 nan 0.000 0.514 161 V N 2.112 122.023 119.914 -0.005 0.000 2.617 161 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 161 V C -2.270 173.819 176.094 -0.009 0.000 1.048 161 V CA -2.074 60.220 62.300 -0.010 0.000 0.964 161 V CB 0.998 32.812 31.823 -0.014 0.000 1.004 161 V HN 0.367 nan 8.190 nan 0.000 0.466 162 P HA 0.297 nan 4.420 nan 0.000 0.267 162 P C -0.617 176.675 177.300 -0.014 0.000 1.209 162 P CA 0.056 63.150 63.100 -0.010 0.000 0.763 162 P CB 0.724 32.415 31.700 -0.015 0.000 0.816 163 V N 4.473 124.389 119.914 0.003 0.000 2.483 163 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 163 V C 0.170 176.287 176.094 0.038 0.000 1.035 163 V CA -0.416 61.893 62.300 0.015 0.000 0.896 163 V CB 1.405 33.243 31.823 0.026 0.000 0.986 163 V HN 0.472 nan 8.190 nan 0.000 0.447 164 Q N 2.135 121.974 119.800 0.066 0.000 2.304 164 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 164 Q C -0.741 175.475 176.000 0.360 0.000 1.035 164 Q CA -0.515 55.393 55.803 0.174 0.000 0.781 164 Q CB 2.714 31.509 28.738 0.094 0.000 1.261 164 Q HN 0.962 nan 8.270 nan 0.000 0.444 165 T N -0.034 114.692 114.554 0.287 0.000 2.895 165 T HA 0.794 5.144 4.350 -0.000 0.000 0.283 165 T C -0.638 174.073 174.700 0.019 0.000 1.014 165 T CA -0.770 61.439 62.100 0.181 0.000 1.037 165 T CB 1.473 70.393 68.868 0.087 0.000 1.006 165 T HN 0.384 nan 8.240 nan 0.000 0.468 166 L N 1.541 122.645 121.223 -0.199 0.000 2.482 166 L HA 0.632 4.971 4.340 -0.000 0.000 0.263 166 L C -0.897 175.837 176.870 -0.227 0.000 0.957 166 L CA -0.239 54.357 54.840 -0.407 0.000 0.836 166 L CB 2.731 44.091 42.059 -1.165 0.000 1.324 166 L HN 0.942 nan 8.230 nan 0.000 0.406 167 T N 3.532 117.998 114.554 -0.146 0.000 3.064 167 T HA 0.438 4.788 4.350 -0.000 0.000 0.367 167 T C -0.763 173.909 174.700 -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 69.664 68.868 -0.039 0.000 1.074 167 T HN 0.232 nan 8.240 nan 0.000 0.519 168 V N 3.482 123.372 119.914 -0.040 0.000 2.406 168 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 168 V C 0.421 176.540 176.094 0.042 0.000 1.043 168 V CA -0.722 61.578 62.300 0.001 0.000 0.915 168 V CB 1.172 32.997 31.823 0.003 0.000 0.988 168 V HN 0.670 nan 8.190 nan 0.000 0.466 169 E N 4.093 124.324 120.200 0.052 0.000 1.893 169 E HA 0.242 4.592 4.350 -0.000 0.000 0.269 169 E C 1.141 177.793 176.600 0.086 0.000 1.129 169 E CA 0.005 56.444 56.400 0.065 0.000 0.904 169 E CB 1.235 30.965 29.700 0.049 0.000 1.077 169 E HN 0.770 nan 8.360 nan 0.000 0.407 170 A N 3.008 125.887 122.820 0.098 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 1.402 53.507 52.037 0.112 0.000 0.645 170 A CB -0.341 18.736 19.000 0.129 0.000 0.807 170 A HN 0.757 nan 8.150 nan 0.000 0.453 171 G N -2.546 106.299 108.800 0.074 0.000 2.541 171 G HA2 0.057 4.017 3.960 -0.000 0.000 0.686 171 G HA3 0.057 4.017 3.960 -0.000 0.000 0.686 171 G C 0.060 174.957 174.900 -0.005 0.000 1.286 171 G CA -0.042 45.084 45.100 0.044 0.000 0.894 171 G HN 0.761 nan 8.290 nan 0.000 0.575 172 N N -0.908 117.769 118.700 -0.039 0.000 2.857 172 N HA -0.254 4.486 4.740 -0.000 0.000 0.242 172 N C 1.550 176.998 175.510 -0.103 0.000 0.983 172 N CA 3.233 56.222 53.050 -0.103 0.000 0.934 172 N CB -1.023 37.352 38.487 -0.187 0.000 1.115 172 N HN 2.648 nan 8.380 nan 0.000 0.593 173 G N -0.503 108.267 108.800 -0.050 0.000 2.183 173 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.168 173 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.168 173 G C -0.418 174.488 174.900 0.011 0.000 1.008 173 G CA 0.124 45.208 45.100 -0.026 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 0.029 0.000 2.307 174 L HA 0.820 5.160 4.340 -0.000 0.000 0.282 174 L C 0.019 176.970 176.870 0.136 0.000 1.051 174 L CA -0.565 54.336 54.840 0.101 0.000 0.804 174 L CB 1.669 43.805 42.059 0.129 0.000 1.197 174 L HN 0.259 nan 8.230 nan 0.000 0.431 175 Q N 4.597 124.511 119.800 0.190 0.000 2.353 175 Q HA 0.613 4.952 4.340 -0.000 0.000 0.268 175 Q C -1.963 174.170 176.000 0.221 0.000 1.045 175 Q CA -0.721 55.194 55.803 0.186 0.000 0.811 175 Q CB 1.701 30.554 28.738 0.192 0.000 1.305 175 Q HN 0.725 nan 8.270 nan 0.000 0.447 176 L N 2.662 123.967 121.223 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 -0.776 54.099 54.840 0.059 0.000 0.820 176 L CB 2.044 44.094 42.059 -0.015 0.000 1.270 176 L HN 0.476 nan 8.230 nan 0.000 0.415 177 Q N 4.078 123.938 119.800 0.100 0.000 2.425 177 Q HA 0.463 4.803 4.340 -0.000 0.000 0.254 177 Q C -1.431 174.600 176.000 0.052 0.000 1.032 177 Q CA -0.688 55.175 55.803 0.100 0.000 0.798 177 Q CB 1.485 30.361 28.738 0.229 0.000 1.210 177 Q HN 0.516 nan 8.270 nan 0.000 0.491 178 L N 2.278 123.509 121.223 0.014 0.000 2.325 178 L HA 0.536 4.876 4.340 -0.000 0.000 0.279 178 L C 0.175 177.152 176.870 0.178 0.000 1.054 178 L CA -0.064 54.829 54.840 0.089 0.000 0.804 178 L CB 1.844 43.948 42.059 0.075 0.000 1.200 178 L HN 0.377 nan 8.230 nan 0.000 0.436 179 T N 2.270 116.952 114.554 0.214 0.000 3.008 179 T HA 0.260 4.610 4.350 -0.000 0.000 0.328 179 T C -0.496 174.281 174.700 0.128 0.000 1.020 179 T CA -0.724 61.489 62.100 0.188 0.000 1.043 179 T CB 0.767 69.694 68.868 0.098 0.000 1.010 179 T HN 0.392 nan 8.240 nan 0.000 0.466 180 K N 3.398 123.868 120.400 0.117 0.000 2.234 180 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 180 K C -0.699 175.844 176.600 -0.095 0.000 1.038 180 K CA -0.620 55.591 56.287 -0.127 0.000 0.888 180 K CB 0.607 32.782 32.500 -0.542 0.000 1.091 180 K HN 0.411 nan 8.250 nan 0.000 0.467 181 K N 3.188 123.540 120.400 -0.081 0.000 2.345 181 K HA 0.146 4.466 4.320 -0.000 0.000 0.255 181 K C -0.384 176.182 176.600 -0.058 0.000 0.934 181 K CA -0.747 55.510 56.287 -0.051 0.000 0.801 181 K CB 1.315 33.801 32.500 -0.022 0.000 1.137 181 K HN 0.802 nan 8.250 nan 0.000 0.424 182 N N 2.510 121.178 118.700 -0.054 0.000 2.741 182 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 182 N C -0.762 174.706 175.510 -0.070 0.000 1.115 182 N CA 0.940 53.959 53.050 -0.052 0.000 0.724 182 N CB -1.109 37.355 38.487 -0.039 0.000 1.090 182 N HN 0.946 nan 8.380 nan 0.000 0.558 183 N N -1.729 116.911 118.700 -0.101 0.000 2.693 183 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 183 N C 0.036 175.482 175.510 -0.107 0.000 1.119 183 N CA 1.538 54.512 53.050 -0.126 0.000 0.717 183 N CB -0.629 37.800 38.487 -0.096 0.000 1.071 183 N HN 0.794 nan 8.380 nan 0.000 0.555 184 D N -0.692 119.653 120.400 -0.091 0.000 3.018 184 D HA 0.137 4.777 4.640 -0.000 0.000 0.198 184 D C -0.096 176.199 176.300 -0.009 0.000 1.474 184 D CA -0.217 53.759 54.000 -0.040 0.000 1.429 184 D CB 0.077 40.850 40.800 -0.045 0.000 1.289 184 D HN 0.068 nan 8.370 nan 0.000 0.310 185 L N 2.513 123.751 121.223 0.024 0.000 2.319 185 L HA 0.510 4.850 4.340 -0.000 0.000 0.280 185 L C -1.162 175.598 176.870 -0.184 0.000 1.099 185 L CA -0.117 54.713 54.840 -0.016 0.000 0.828 185 L CB 1.158 43.262 42.059 0.075 0.000 1.150 185 L HN 0.007 nan 8.230 nan 0.000 0.442 186 V N 6.700 126.383 119.914 -0.386 0.000 2.588 186 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 186 V C -0.081 175.862 176.094 -0.252 0.000 1.042 186 V CA -0.569 61.517 62.300 -0.357 0.000 0.877 186 V CB 1.700 33.207 31.823 -0.526 0.000 0.996 186 V HN 0.564 nan 8.190 nan 0.000 0.425 187 I N 4.535 125.060 120.570 -0.074 0.000 2.354 187 I HA 0.378 4.548 4.170 -0.000 0.000 0.286 187 I C -0.399 175.725 176.117 0.013 0.000 1.007 187 I CA -0.708 60.575 61.300 -0.027 0.000 1.167 187 I CB 1.813 39.799 38.000 -0.023 0.000 1.320 187 I HN 0.316 nan 8.210 nan 0.000 0.458 188 V N 7.323 127.238 119.914 0.001 0.000 2.461 188 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 188 V C 0.354 176.312 176.094 -0.227 0.000 1.047 188 V CA -0.492 61.749 62.300 -0.099 0.000 0.955 188 V CB 0.965 32.695 31.823 -0.155 0.000 0.988 188 V HN 0.650 nan 8.190 nan 0.000 0.471 189 R N 4.136 124.532 120.500 -0.173 0.000 2.265 189 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 189 R C -1.150 174.983 176.300 -0.278 0.000 0.969 189 R CA -0.398 55.602 56.100 -0.166 0.000 0.832 189 R CB 1.218 31.571 30.300 0.089 0.000 1.139 189 R HN 0.520 nan 8.270 nan 0.000 0.457 190 F N 3.501 123.302 119.950 -0.248 0.000 2.427 190 F HA 0.335 4.862 4.527 -0.000 0.000 0.352 190 F C 0.119 175.611 175.800 -0.512 0.000 1.100 190 F CA 0.328 58.225 58.000 -0.171 0.000 1.191 190 F CB 0.453 39.458 39.000 0.008 0.000 1.128 190 F HN 0.315 nan 8.300 nan 0.000 0.533 191 F N 0.311 120.426 119.950 0.275 0.000 2.662 191 F HA 0.732 5.259 4.527 -0.000 0.000 0.312 191 F C 0.517 176.401 175.800 0.141 0.000 1.113 191 F CA -0.668 57.435 58.000 0.172 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 0.742 109.734 108.800 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 -1.203 173.772 174.900 0.124 0.000 1.271 192 G CA -0.499 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 -0.967 114.773 115.700 0.067 0.000 2.680 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 193 S C -0.321 174.261 174.600 -0.030 0.000 1.138 193 S CA 0.156 58.374 58.200 0.030 0.000 1.072 193 S CB 1.608 64.825 63.200 0.028 0.000 1.097 193 S HN 1.615 nan 8.310 nan 0.000 0.468 194 V N 4.403 124.270 119.914 -0.079 0.000 2.614 194 V HA 0.735 4.855 4.120 -0.000 0.000 0.291 194 V C -0.096 175.867 176.094 -0.219 0.000 1.049 194 V CA 0.432 62.614 62.300 -0.195 0.000 1.038 194 V CB 1.140 32.742 31.823 -0.368 0.000 0.980 194 V HN 1.011 nan 8.190 nan 0.000 0.481 195 S N 3.492 119.048 115.700 -0.240 0.000 2.541 195 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 195 S C -0.579 173.871 174.600 -0.250 0.000 1.133 195 S CA -0.652 57.415 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 1.013 nan 8.310 nan 0.000 0.470 196 N N -0.413 118.136 118.700 -0.252 0.000 2.648 196 N HA -0.146 4.593 4.740 -0.000 0.000 0.265 196 N C -1.270 174.042 175.510 -0.330 0.000 1.100 196 N CA 0.930 53.827 53.050 -0.256 0.000 0.715 196 N CB -1.258 37.111 38.487 -0.197 0.000 0.881 196 N HN 0.808 nan 8.380 nan 0.000 0.548 197 I N 0.037 120.359 120.570 -0.414 0.000 2.752 197 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 197 I C -0.970 174.886 176.117 -0.434 0.000 1.219 197 I CA -0.339 60.659 61.300 -0.503 0.000 1.030 197 I CB 1.940 39.492 38.000 -0.746 0.000 1.259 197 I HN 0.175 nan 8.210 nan 0.000 0.423 198 Q N 4.469 124.055 119.800 -0.357 0.000 2.297 198 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 198 Q C -1.027 175.079 176.000 0.177 0.000 1.051 198 Q CA -1.196 54.506 55.803 -0.167 0.000 0.869 198 Q CB 1.889 30.367 28.738 -0.433 0.000 1.346 198 Q HN 0.507 nan 8.270 nan 0.000 0.457 199 K N -0.350 120.183 120.400 0.222 0.000 2.412 199 K HA 0.336 4.656 4.320 -0.000 0.000 0.281 199 K C 0.556 177.081 176.600 -0.124 0.000 1.027 199 K CA 0.452 56.819 56.287 0.133 0.000 0.989 199 K CB 0.229 32.824 32.500 0.158 0.000 0.935 199 K HN 0.829 nan 8.250 nan 0.000 0.475 200 G N 2.355 110.656 108.800 -0.831 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 -0.760 173.815 174.900 -0.541 0.000 0.977 200 G CA -0.104 44.218 45.100 -1.297 0.000 0.641 200 G HN 0.693 nan 8.290 nan 0.000 0.533 201 W N 1.003 122.088 121.300 -0.358 0.000 2.315 201 W HA 0.628 5.288 4.660 -0.000 0.000 0.316 201 W C 0.606 177.050 176.519 -0.125 0.000 1.211 201 W CA -0.740 56.501 57.345 -0.173 0.000 1.201 201 W CB 0.565 29.958 29.460 -0.112 0.000 1.184 201 W HN 0.223 nan 8.180 nan 0.000 0.544 202 N N 2.667 121.416 118.700 0.081 0.000 2.492 202 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 202 N C -0.269 175.328 175.510 0.146 0.000 1.215 202 N CA 0.038 53.130 53.050 0.070 0.000 0.923 202 N CB 0.441 38.963 38.487 0.058 0.000 1.092 202 N HN 0.272 nan 8.380 nan 0.000 0.448 203 M N 2.475 122.140 119.600 0.108 0.000 2.146 203 M HA 0.055 4.535 4.480 -0.000 0.000 0.352 203 M C 1.628 178.020 176.300 0.153 0.000 1.343 203 M CA -0.347 55.019 55.300 0.110 0.000 1.115 203 M CB 1.063 33.722 32.600 0.099 0.000 1.657 203 M HN 0.787 nan 8.290 nan 0.000 0.471 204 S N 2.655 118.429 115.700 0.123 0.000 2.381 204 S HA -0.145 4.325 4.470 -0.000 0.000 0.230 204 S C 1.152 175.838 174.600 0.142 0.000 1.052 204 S CA 1.187 59.461 58.200 0.123 0.000 1.068 204 S CB -1.040 62.196 63.200 0.060 0.000 0.918 204 S HN 0.872 nan 8.310 nan 0.000 0.448 205 G N 1.294 110.172 108.800 0.131 0.000 2.468 205 G HA2 0.410 4.370 3.960 -0.000 0.000 0.264 205 G HA3 0.410 4.370 3.960 -0.000 0.000 0.264 205 G C -0.170 174.858 174.900 0.214 0.000 1.460 205 G CA -0.061 45.118 45.100 0.131 0.000 1.060 205 G HN 0.435 nan 8.290 nan 0.000 0.543 206 T N 0.151 114.810 114.554 0.174 0.000 2.937 206 T HA 0.111 4.461 4.350 -0.000 0.000 0.316 206 T C -0.592 174.323 174.700 0.359 0.000 1.079 206 T CA 0.337 62.560 62.100 0.205 0.000 1.131 206 T CB 0.529 69.466 68.868 0.115 0.000 1.000 206 T HN 0.308 nan 8.240 nan 0.000 0.549 207 W N 1.187 122.504 121.300 0.029 0.000 2.436 207 W HA 0.485 5.145 4.660 0.000 0.000 0.347 207 W C -0.367 176.172 176.519 0.033 0.000 1.136 207 W CA -1.316 56.051 57.345 0.037 0.000 1.286 207 W CB 0.345 29.828 29.460 0.039 0.000 1.253 207 W HN 0.327 nan 8.180 nan 0.000 0.617 208 V N 3.196 123.236 119.914 0.210 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 0.185 0.000 1.035 208 V CA -0.331 62.053 62.300 0.140 0.000 1.084 208 V CB -0.306 31.576 31.823 0.097 0.000 0.953 208 V HN 0.348 nan 8.190 nan 0.000 0.483 209 D N 3.142 123.633 120.400 0.151 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 -0.075 54.032 54.000 0.177 0.000 0.884 209 D CB 0.472 41.360 40.800 0.146 0.000 1.199 209 D HN 0.458 nan 8.370 nan 0.000 0.438 210 R N 1.937 122.553 120.500 0.193 0.000 2.119 210 R HA -0.143 4.197 4.340 -0.000 0.000 0.246 210 R C -0.856 175.548 176.300 0.173 0.000 1.146 210 R CA 1.391 57.591 56.100 0.167 0.000 0.962 210 R CB -0.720 29.654 30.300 0.124 0.000 0.863 210 R HN 0.426 nan 8.270 nan 0.000 0.442 211 P HA -0.067 nan 4.420 nan 0.000 0.230 211 P C 0.184 177.486 177.300 0.004 0.000 1.158 211 P CA 1.145 64.304 63.100 0.098 0.000 0.769 211 P CB 0.104 31.861 31.700 0.094 0.000 0.807 212 F N -1.254 118.755 119.950 0.098 0.000 2.704 212 F HA 0.213 4.740 4.527 -0.000 0.000 0.304 212 F C 1.235 177.149 175.800 0.190 0.000 1.094 212 F CA -0.417 57.665 58.000 0.136 0.000 1.275 212 F CB 0.183 39.261 39.000 0.129 0.000 1.073 212 F HN -0.389 nan 8.300 nan 0.000 0.586 213 R N 2.436 123.104 120.500 0.280 0.000 2.442 213 R HA 0.152 4.492 4.340 -0.000 0.000 0.291 213 R C -2.354 174.060 176.300 0.191 0.000 1.069 213 R CA -1.420 54.800 56.100 0.200 0.000 1.022 213 R CB -0.105 30.286 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 -0.347 62.865 63.100 0.187 0.000 0.819 214 P CB 0.998 32.795 31.700 0.163 0.000 1.122 215 A N 0.494 123.377 122.820 0.105 0.000 1.929 215 A HA 0.297 4.617 4.320 -0.000 0.000 0.216 215 A C 1.203 178.818 177.584 0.052 0.000 1.176 215 A CA 1.721 53.800 52.037 0.071 0.000 0.628 215 A CB -0.998 18.042 19.000 0.066 0.000 0.816 215 A HN 0.733 nan 8.150 nan 0.000 0.444 216 A N -1.501 121.350 122.820 0.051 0.000 2.435 216 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 216 A C -0.208 177.378 177.584 0.003 0.000 1.147 216 A CA -0.203 51.850 52.037 0.027 0.000 0.775 216 A CB 0.728 19.745 19.000 0.028 0.000 1.340 216 A HN 0.928 nan 8.150 nan 0.000 0.427 217 V N 1.717 121.623 119.914 -0.013 0.000 2.458 217 V HA 0.156 4.276 4.120 -0.000 0.000 0.287 217 V C -0.530 175.534 176.094 -0.050 0.000 1.009 217 V CA 0.358 62.637 62.300 -0.034 0.000 1.091 217 V CB 0.293 32.102 31.823 -0.023 0.000 0.960 217 V HN 0.709 nan 8.190 nan 0.000 0.476 218 Q N 5.118 124.859 119.800 -0.097 0.000 2.340 218 Q HA 0.378 4.718 4.340 -0.000 0.000 0.259 218 Q C -0.206 175.750 176.000 -0.073 0.000 0.964 218 Q CA -0.079 55.652 55.803 -0.120 0.000 0.900 218 Q CB 1.629 30.194 28.738 -0.289 0.000 1.228 218 Q HN 0.800 nan 8.270 nan 0.000 0.449 219 S N 3.809 119.490 115.700 -0.033 0.000 2.400 219 S HA 0.395 4.865 4.470 -0.000 0.000 0.295 219 S C 0.141 174.757 174.600 0.027 0.000 1.113 219 S CA -0.443 57.782 58.200 0.043 0.000 1.064 219 S CB 0.155 63.278 63.200 -0.128 0.000 0.990 219 S HN 0.370 nan 8.310 nan 0.000 0.502 220 L N 3.891 125.189 121.223 0.125 0.000 2.305 220 L HA 0.477 4.817 4.340 -0.000 0.000 0.284 220 L C -0.424 176.512 176.870 0.111 0.000 1.013 220 L CA -0.914 53.995 54.840 0.115 0.000 0.819 220 L CB 1.465 43.611 42.059 0.146 0.000 1.227 220 L HN 0.306 nan 8.230 nan 0.000 0.417 221 V N 2.467 122.359 119.914 -0.036 0.000 2.530 221 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 221 V C 0.773 176.593 176.094 -0.456 0.000 1.048 221 V CA -0.200 61.948 62.300 -0.252 0.000 0.997 221 V CB 1.094 32.791 31.823 -0.210 0.000 0.987 221 V HN 0.896 nan 8.190 nan 0.000 0.477 222 G N 2.309 110.376 108.800 -1.221 0.000 3.013 222 G HA2 0.611 4.571 3.960 -0.000 0.000 0.278 222 G HA3 0.611 4.571 3.960 -0.000 0.000 0.278 222 G C -1.417 172.789 174.900 -1.156 0.000 1.353 222 G CA -0.439 43.651 45.100 -1.685 0.000 1.043 222 G HN 0.732 nan 8.290 nan 0.000 0.523 223 H N -0.716 117.913 119.070 -0.736 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 -0.098 0.000 1.144 223 H CA -0.576 55.288 56.048 -0.306 0.000 1.180 223 H CB 1.918 31.587 29.762 -0.155 0.000 1.758 223 H HN 0.219 nan 8.280 nan 0.000 0.541 224 F N 2.419 122.126 119.950 -0.405 0.000 2.413 224 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 224 F C 1.058 176.709 175.800 -0.249 0.000 1.122 224 F CA -0.368 57.504 58.000 -0.214 0.000 1.160 224 F CB 0.686 39.595 39.000 -0.151 0.000 1.146 224 F HN 0.501 nan 8.300 nan 0.000 0.514 225 A N 2.892 125.795 122.820 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 0.132 0.000 1.067 225 A CA 0.609 52.745 52.037 0.165 0.000 0.757 225 A CB -0.712 18.375 19.000 0.145 0.000 0.996 225 A HN 1.553 nan 8.150 nan 0.000 0.504 226 G N 2.206 111.095 108.800 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 0.404 175.365 174.900 0.102 0.000 0.977 226 G CA 0.762 45.928 45.100 0.111 0.000 0.641 226 G HN 0.958 nan 8.290 nan 0.000 0.533 227 R N -0.539 120.031 120.500 0.117 0.000 3.029 227 R HA 0.594 4.934 4.340 -0.000 0.000 0.239 227 R C 0.016 176.421 176.300 0.175 0.000 1.351 227 R CA -0.182 55.971 56.100 0.089 0.000 1.052 227 R CB 0.504 30.819 30.300 0.025 0.000 1.354 227 R HN 0.153 nan 8.270 nan 0.000 0.499 228 D N -1.149 119.343 120.400 0.153 0.000 2.479 228 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 228 D C -0.229 176.194 176.300 0.205 0.000 1.177 228 D CA -0.217 53.920 54.000 0.228 0.000 0.830 228 D CB 0.213 41.094 40.800 0.136 0.000 1.014 228 D HN 0.458 nan 8.370 nan 0.000 0.503 229 T N -1.050 113.591 114.554 0.146 0.000 2.875 229 T HA 0.632 4.982 4.350 -0.000 0.000 0.284 229 T C 0.305 175.192 174.700 0.312 0.000 0.995 229 T CA -0.606 61.614 62.100 0.200 0.000 1.060 229 T CB 1.820 70.760 68.868 0.120 0.000 0.967 229 T HN 0.120 nan 8.240 nan 0.000 0.476 230 S N 1.545 117.440 115.700 0.324 0.000 2.671 230 S HA 0.910 5.380 4.470 -0.000 0.000 0.299 230 S C -0.869 173.863 174.600 0.220 0.000 1.116 230 S CA -1.074 57.230 58.200 0.173 0.000 0.912 230 S CB 1.351 64.599 63.200 0.079 0.000 1.130 230 S HN 1.083 nan 8.310 nan 0.000 0.501 231 F N -1.500 118.300 119.950 -0.250 0.000 2.664 231 F HA 0.789 5.316 4.527 -0.000 0.000 0.317 231 F C -0.891 174.710 175.800 -0.331 0.000 1.108 231 F CA -0.906 56.885 58.000 -0.349 0.000 0.957 231 F CB 1.467 40.103 39.000 -0.607 0.000 1.365 231 F HN 1.011 nan 8.300 nan 0.000 0.475 232 H N 1.402 120.264 119.070 -0.347 0.000 2.954 232 H HA 0.657 5.213 4.556 -0.000 0.000 0.361 232 H C -2.106 173.162 175.328 -0.100 0.000 1.122 232 H CA -1.064 54.820 56.048 -0.273 0.000 1.217 232 H CB 2.191 31.836 29.762 -0.195 0.000 1.776 232 H HN 0.964 nan 8.280 nan 0.000 0.533 233 I N 0.706 121.272 120.570 -0.007 0.000 2.433 233 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 233 I C -0.947 175.249 176.117 0.132 0.000 1.001 233 I CA -0.691 60.649 61.300 0.066 0.000 1.119 233 I CB 1.792 39.956 38.000 0.273 0.000 1.289 233 I HN 0.287 nan 8.210 nan 0.000 0.438 234 D N 7.038 127.533 120.400 0.159 0.000 2.380 234 D HA 0.396 5.036 4.640 -0.000 0.000 0.230 234 D C -0.114 176.211 176.300 0.042 0.000 1.154 234 D CA 0.184 54.267 54.000 0.138 0.000 0.859 234 D CB 1.081 42.017 40.800 0.227 0.000 1.045 234 D HN 0.517 nan 8.370 nan 0.000 0.495 235 I N 3.403 123.948 120.570 -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 -0.113 0.000 1.143 235 I CA -0.600 60.631 61.300 -0.115 0.000 1.271 235 I CB -0.038 37.842 38.000 -0.200 0.000 1.461 235 I HN 0.053 nan 8.210 nan 0.000 0.530 236 N N 7.762 126.402 118.700 -0.100 0.000 2.415 236 N HA 0.083 4.823 4.740 -0.000 0.000 0.248 236 N C -1.621 173.854 175.510 -0.057 0.000 1.271 236 N CA -1.156 51.850 53.050 -0.074 0.000 0.913 236 N CB 0.392 38.826 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 0.715 178.044 177.300 0.048 0.000 1.147 237 P CA 1.055 64.169 63.100 0.023 0.000 0.790 237 P CB 0.081 31.801 31.700 0.034 0.000 0.780 238 N N -1.032 117.692 118.700 0.039 0.000 2.461 238 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 238 N C 1.329 176.935 175.510 0.161 0.000 1.134 238 N CA 1.016 54.139 53.050 0.123 0.000 0.878 238 N CB -0.795 37.800 38.487 0.180 0.000 0.972 238 N HN 0.206 nan 8.380 nan 0.000 0.456 239 G N 0.063 108.871 108.800 0.013 0.000 2.194 239 G HA2 -0.303 3.657 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 0.013 174.699 174.900 -0.356 0.000 0.987 239 G CA 0.288 45.393 45.100 0.008 0.000 0.635 239 G HN 0.789 nan 8.290 nan 0.000 0.520 240 S N 0.267 115.442 115.700 -0.875 0.000 2.531 240 S HA 0.604 5.074 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 -0.238 57.135 58.200 -1.379 0.000 1.058 240 S CB 1.357 63.705 63.200 -1.420 0.000 0.899 240 S HN 0.649 nan 8.310 nan 0.000 0.493 241 I N 3.092 123.397 120.570 -0.441 0.000 2.330 241 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 241 I C 0.153 176.235 176.117 -0.058 0.000 1.025 241 I CA -0.179 61.035 61.300 -0.143 0.000 1.197 241 I CB 1.143 39.125 38.000 -0.030 0.000 1.358 241 I HN 0.584 nan 8.210 nan 0.000 0.467 242 T N 5.363 119.915 114.554 -0.002 0.000 2.744 242 T HA 0.137 4.487 4.350 -0.000 0.000 0.291 242 T C -0.436 174.264 174.700 -0.000 0.000 0.957 242 T CA -0.419 61.680 62.100 -0.002 0.000 1.002 242 T CB 0.706 69.600 68.868 0.042 0.000 0.919 242 T HN 0.476 nan 8.240 nan 0.000 0.468 243 W N 3.781 124.940 121.300 -0.235 0.000 2.216 243 W HA 0.210 4.870 4.660 -0.000 0.000 0.326 243 W C -1.263 174.969 176.519 -0.478 0.000 1.319 243 W CA -0.832 56.389 57.345 -0.207 0.000 1.213 243 W CB 0.482 29.865 29.460 -0.130 0.000 1.171 243 W HN 0.860 nan 8.180 nan 0.000 0.557 244 W N 4.722 125.517 121.300 -0.842 0.000 1.832 244 W HA 0.294 4.954 4.660 -0.000 0.000 0.297 244 W C 0.659 176.788 176.519 -0.649 0.000 0.891 244 W CA -0.408 56.542 57.345 -0.659 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 0.471 108.712 108.800 -0.932 0.000 2.671 245 G HA2 0.665 4.625 3.960 -0.000 0.000 0.275 245 G HA3 0.665 4.625 3.960 -0.000 0.000 0.275 245 G C -0.363 174.690 174.900 0.254 0.000 1.368 245 G CA -0.537 44.405 45.100 -0.263 0.000 1.044 245 G HN 0.080 nan 8.290 nan 0.000 0.543 246 A N -0.390 122.650 122.820 0.367 0.000 2.351 246 A HA 0.467 4.787 4.320 -0.000 0.000 0.257 246 A C 0.252 178.028 177.584 0.320 0.000 1.087 246 A CA -0.528 51.678 52.037 0.281 0.000 0.798 246 A CB 0.022 19.120 19.000 0.164 0.000 1.033 246 A HN 0.528 nan 8.150 nan 0.000 0.488 247 N N 0.550 119.347 118.700 0.162 0.000 2.411 247 N HA 0.166 4.906 4.740 -0.000 0.000 0.265 247 N C -0.686 174.794 175.510 -0.050 0.000 1.266 247 N CA 0.730 53.803 53.050 0.039 0.000 0.889 247 N CB -0.018 38.461 38.487 -0.014 0.000 1.069 247 N HN 0.511 nan 8.380 nan 0.000 0.476 248 I N 1.661 122.140 120.570 -0.151 0.000 2.377 248 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 248 I C 0.598 176.587 176.117 -0.213 0.000 0.987 248 I CA -0.917 60.259 61.300 -0.207 0.000 1.185 248 I CB 1.230 39.058 38.000 -0.286 0.000 1.341 248 I HN 0.534 nan 8.210 nan 0.000 0.455 249 D N 5.170 125.466 120.400 -0.172 0.000 2.403 249 D HA 0.155 4.795 4.640 -0.000 0.000 0.278 249 D C 0.787 176.997 176.300 -0.150 0.000 1.230 249 D CA -0.360 53.549 54.000 -0.152 0.000 1.062 249 D CB 0.551 41.280 40.800 -0.119 0.000 1.119 249 D HN 0.302 nan 8.370 nan 0.000 0.557 250 K N -1.242 119.085 120.400 -0.122 0.000 2.209 250 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 250 K C 0.210 176.751 176.600 -0.099 0.000 1.048 250 K CA 0.948 57.171 56.287 -0.107 0.000 0.940 250 K CB -0.465 31.983 32.500 -0.087 0.000 0.729 250 K HN 0.413 nan 8.250 nan 0.000 0.451 251 T N 4.230 118.725 114.554 -0.098 0.000 2.799 251 T HA 0.121 4.471 4.350 -0.000 0.000 0.296 251 T C -2.386 172.254 174.700 -0.099 0.000 0.947 251 T CA -1.270 60.778 62.100 -0.087 0.000 1.141 251 T CB 0.981 69.800 68.868 -0.082 0.000 0.891 251 T HN 0.043 nan 8.240 nan 0.000 0.533 252 P HA 0.492 nan 4.420 nan 0.000 0.292 252 P C -0.882 176.388 177.300 -0.051 0.000 1.287 252 P CA -0.660 62.395 63.100 -0.074 0.000 0.800 252 P CB 0.567 32.235 31.700 -0.054 0.000 0.945 253 I N 1.962 122.506 120.570 -0.043 0.000 2.378 253 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 253 I C 0.619 176.803 176.117 0.112 0.000 0.992 253 I CA -1.011 60.297 61.300 0.012 0.000 1.154 253 I CB 1.555 39.507 38.000 -0.081 0.000 1.315 253 I HN 0.294 nan 8.210 nan 0.000 0.448 254 A N 4.225 127.115 122.820 0.116 0.000 2.545 254 A HA 0.424 4.744 4.320 -0.000 0.000 0.253 254 A C 0.461 178.141 177.584 0.160 0.000 1.074 254 A CA 0.031 52.144 52.037 0.128 0.000 0.760 254 A CB -0.508 18.562 19.000 0.116 0.000 1.005 254 A HN 0.754 nan 8.150 nan 0.000 0.506 255 T N 2.051 116.671 114.554 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 0.124 0.000 0.988 255 T CA -0.939 61.199 62.100 0.064 0.000 0.957 255 T CB 1.073 69.867 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 0.904 5.244 4.340 -0.000 0.000 0.277 256 R C -0.129 176.200 176.300 0.049 0.000 0.987 256 R CA -0.730 55.388 56.100 0.029 0.000 0.901 256 R CB 2.200 32.506 30.300 0.010 0.000 1.207 256 R HN 1.176 nan 8.270 nan 0.000 0.463 257 G N 1.150 110.005 108.800 0.091 0.000 2.347 257 G HA2 0.114 4.074 3.960 -0.000 0.000 0.303 257 G HA3 0.114 4.074 3.960 -0.000 0.000 0.303 257 G C -1.862 173.165 174.900 0.212 0.000 1.481 257 G CA -0.938 44.254 45.100 0.153 0.000 0.914 257 G HN 0.363 nan 8.290 nan 0.000 0.638 258 N N -0.764 118.001 118.700 0.107 0.000 2.314 258 N HA 0.739 5.479 4.740 -0.000 0.000 0.294 258 N C -0.015 175.526 175.510 0.051 0.000 1.029 258 N CA 0.307 53.380 53.050 0.038 0.000 0.845 258 N CB 2.179 40.667 38.487 0.003 0.000 1.321 258 N HN 0.989 nan 8.380 nan 0.000 0.481 259 G N 0.108 108.920 108.800 0.019 0.000 2.707 259 G HA2 0.495 4.455 3.960 -0.000 0.000 0.299 259 G HA3 0.495 4.455 3.960 -0.000 0.000 0.299 259 G C -1.040 173.884 174.900 0.039 0.000 1.442 259 G CA -0.404 44.720 45.100 0.041 0.000 1.009 259 G HN 0.400 nan 8.290 nan 0.000 0.515 260 S N 0.476 116.179 115.700 0.004 0.000 2.509 260 S HA 0.819 5.289 4.470 -0.000 0.000 0.297 260 S C -0.946 173.640 174.600 -0.023 0.000 1.118 260 S CA -0.505 57.661 58.200 -0.056 0.000 1.074 260 S CB 1.044 64.156 63.200 -0.147 0.000 1.038 260 S HN 0.834 nan 8.310 nan 0.000 0.498 261 Y N -0.425 119.749 120.300 -0.210 0.000 2.609 261 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 261 Y C -2.060 173.740 175.900 -0.167 0.000 1.129 261 Y CA -1.714 56.257 58.100 -0.216 0.000 1.040 261 Y CB 0.534 38.948 38.460 -0.076 0.000 1.310 261 Y HN 0.385 nan 8.280 nan 0.000 0.460 262 F N 3.010 123.003 119.950 0.071 0.000 2.420 262 F HA 0.531 5.058 4.527 -0.000 0.000 0.342 262 F C 0.928 176.784 175.800 0.093 0.000 1.113 262 F CA -1.233 56.758 58.000 -0.013 0.000 1.059 262 F CB 1.374 40.376 39.000 0.003 0.000 1.128 262 F HN 0.606 nan 8.300 nan 0.000 0.475 263 I N 1.153 121.847 120.570 0.208 0.000 2.206 263 I HA -0.117 4.053 4.170 -0.000 0.000 0.239 263 I C 1.247 177.440 176.117 0.127 0.000 1.078 263 I CA 0.828 62.237 61.300 0.181 0.000 1.367 263 I CB -0.166 37.884 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 0.061 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.292 56.287 0.009 0.000 0.838 264 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543