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 3dei_1_B DATA FIRST_RESID 33 DATA SEQUENCE LDNSYKMDYP EMGLCIIINN KNFHKSTGMT SRSGTDVDAA NLRETFRNLK DATA SEQUENCE YEVRNKNDLT REEIVELMRD VSKEDHSKRS SFVCVLLSHG EEGIIFGTNG DATA SEQUENCE PVDLKKITNF FRGDRCRSLT GKPKLFIIQA XRGTELDCGI EXXXXXXXXX DATA SEQUENCE XXXKIPVDAD FLYAYSTAPG YYSWRNSKDG SWFIQSLCAM LKQYADKLEF DATA SEQUENCE MHILTRVNRK VATEFESFSF DATFHAKKQI PCIVSMLTKE LYFYH 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.860 176.870 -0.017 0.000 1.165 33 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 33 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 34 D N 0.842 121.230 120.400 -0.019 0.000 2.941 34 D HA 0.061 4.702 4.640 0.001 0.000 0.236 34 D C 0.981 177.250 176.300 -0.051 0.000 1.147 34 D CA 0.532 54.515 54.000 -0.029 0.000 0.975 34 D CB -0.000 40.786 40.800 -0.022 0.000 1.162 34 D HN 0.484 nan 8.370 nan 0.000 0.444 35 N N -0.973 117.701 118.700 -0.043 0.000 2.373 35 N HA -0.020 4.721 4.740 0.001 0.000 0.181 35 N C -0.110 175.352 175.510 -0.079 0.000 1.082 35 N CA -0.028 52.991 53.050 -0.052 0.000 0.885 35 N CB 0.421 38.900 38.487 -0.014 0.000 0.977 35 N HN 0.088 nan 8.380 nan 0.000 0.462 36 S N -0.733 114.927 115.700 -0.066 0.000 2.546 36 S HA 0.360 4.831 4.470 0.001 0.000 0.274 36 S C -0.929 173.641 174.600 -0.049 0.000 1.121 36 S CA -0.963 57.203 58.200 -0.058 0.000 0.887 36 S CB 0.870 64.156 63.200 0.143 0.000 1.094 36 S HN -0.003 nan 8.310 nan 0.000 0.474 37 Y N 1.826 122.139 120.300 0.021 0.000 2.702 37 Y HA 0.189 4.739 4.550 0.001 0.000 0.336 37 Y C 1.213 177.141 175.900 0.047 0.000 1.235 37 Y CA 0.247 58.361 58.100 0.024 0.000 1.492 37 Y CB 0.566 39.020 38.460 -0.011 0.000 1.308 37 Y HN 0.679 nan 8.280 nan 0.000 0.589 38 K N 3.546 124.105 120.400 0.266 0.000 2.338 38 K HA 0.075 4.396 4.320 0.001 0.000 0.290 38 K C 0.072 176.828 176.600 0.261 0.000 1.069 38 K CA -0.164 56.247 56.287 0.207 0.000 0.941 38 K CB 0.238 32.860 32.500 0.203 0.000 1.023 38 K HN 0.691 nan 8.250 nan 0.000 0.477 39 M N 2.617 122.329 119.600 0.188 0.000 2.333 39 M HA 0.018 4.499 4.480 0.001 0.000 0.257 39 M C -0.124 176.300 176.300 0.207 0.000 1.078 39 M CA 0.302 55.711 55.300 0.180 0.000 1.005 39 M CB -0.126 32.533 32.600 0.098 0.000 1.444 39 M HN 0.513 nan 8.290 nan 0.000 0.496 40 D N -0.515 120.000 120.400 0.192 0.000 3.060 40 D HA 0.079 4.720 4.640 0.001 0.000 0.245 40 D C -0.356 175.978 176.300 0.056 0.000 1.274 40 D CA -0.261 53.836 54.000 0.162 0.000 0.864 40 D CB -0.758 40.099 40.800 0.095 0.000 1.073 40 D HN 0.038 nan 8.370 nan 0.000 0.473 41 Y N 0.440 120.762 120.300 0.038 0.000 2.379 41 Y HA 0.182 4.732 4.550 0.001 0.000 0.337 41 Y C -0.828 175.082 175.900 0.017 0.000 1.238 41 Y CA -1.944 56.170 58.100 0.023 0.000 1.405 41 Y CB 0.313 38.786 38.460 0.022 0.000 1.310 41 Y HN -0.055 nan 8.280 nan 0.000 0.569 42 P HA -0.223 nan 4.420 nan 0.000 0.219 42 P C -0.732 176.614 177.300 0.076 0.000 1.161 42 P CA 1.817 64.971 63.100 0.090 0.000 0.909 42 P CB 0.183 31.930 31.700 0.078 0.000 0.793 43 E N -1.867 118.382 120.200 0.080 0.000 2.202 43 E HA 0.251 4.602 4.350 0.001 0.000 0.272 43 E C 1.070 177.660 176.600 -0.017 0.000 0.951 43 E CA -0.780 55.631 56.400 0.018 0.000 0.813 43 E CB 0.777 30.484 29.700 0.011 0.000 1.151 43 E HN -0.129 nan 8.360 nan 0.000 0.398 44 M N 0.864 120.374 119.600 -0.150 0.000 2.132 44 M HA 0.046 4.526 4.480 0.001 0.000 0.263 44 M C 0.893 177.045 176.300 -0.247 0.000 1.065 44 M CA 1.452 56.557 55.300 -0.325 0.000 1.122 44 M CB -0.928 31.173 32.600 -0.831 0.000 1.365 44 M HN 0.868 nan 8.290 nan 0.000 0.411 45 G N 0.081 108.798 108.800 -0.138 0.000 2.347 45 G HA2 0.219 4.180 3.960 0.001 0.000 0.477 45 G HA3 0.219 4.180 3.960 0.001 0.000 0.477 45 G C -1.470 173.594 174.900 0.273 0.000 1.349 45 G CA -0.883 44.295 45.100 0.130 0.000 1.000 45 G HN 0.245 nan 8.290 nan 0.000 0.605 46 L N -1.459 119.934 121.223 0.283 0.000 2.399 46 L HA 0.882 5.223 4.340 0.001 0.000 0.265 46 L C 0.712 177.593 176.870 0.018 0.000 1.089 46 L CA -1.662 53.298 54.840 0.200 0.000 0.802 46 L CB 0.910 43.086 42.059 0.196 0.000 1.180 46 L HN 1.091 nan 8.230 nan 0.000 0.454 47 C N 2.604 121.838 119.300 -0.110 0.000 2.346 47 C HA 0.757 5.217 4.460 0.001 0.000 0.326 47 C C -0.519 174.287 174.990 -0.307 0.000 1.224 47 C CA -0.373 58.385 59.018 -0.434 0.000 1.408 47 C CB -0.345 27.092 27.740 -0.506 0.000 2.089 47 C HN 0.680 nan 8.230 nan 0.000 0.456 48 I N 7.346 127.694 120.570 -0.369 0.000 2.328 48 I HA 0.461 4.632 4.170 0.001 0.000 0.287 48 I C 0.045 176.038 176.117 -0.206 0.000 1.012 48 I CA -0.173 61.024 61.300 -0.173 0.000 1.195 48 I CB 1.100 39.095 38.000 -0.009 0.000 1.350 48 I HN 0.542 nan 8.210 nan 0.000 0.464 49 I N 7.822 128.305 120.570 -0.144 0.000 2.328 49 I HA 0.358 4.529 4.170 0.001 0.000 0.287 49 I C -0.306 175.781 176.117 -0.049 0.000 1.012 49 I CA -0.455 60.772 61.300 -0.122 0.000 1.195 49 I CB 0.766 38.697 38.000 -0.115 0.000 1.350 49 I HN 0.333 nan 8.210 nan 0.000 0.464 50 I N 6.532 127.090 120.570 -0.021 0.000 2.297 50 I HA 0.168 4.339 4.170 0.001 0.000 0.291 50 I C 0.360 176.485 176.117 0.013 0.000 1.033 50 I CA 0.006 61.313 61.300 0.012 0.000 1.253 50 I CB 0.565 38.594 38.000 0.049 0.000 1.396 50 I HN 0.591 nan 8.210 nan 0.000 0.476 51 N N 6.082 124.782 118.700 0.000 0.000 2.707 51 N HA 0.222 4.963 4.740 0.001 0.000 0.235 51 N C -0.865 174.631 175.510 -0.023 0.000 1.028 51 N CA -0.608 52.441 53.050 -0.002 0.000 0.906 51 N CB 0.428 38.910 38.487 -0.008 0.000 1.131 51 N HN 0.492 nan 8.380 nan 0.000 0.509 52 N N 2.853 121.545 118.700 -0.014 0.000 2.406 52 N HA 0.055 4.796 4.740 0.001 0.000 0.251 52 N C 0.562 175.992 175.510 -0.133 0.000 1.069 52 N CA -0.065 52.921 53.050 -0.106 0.000 0.947 52 N CB 1.816 40.277 38.487 -0.043 0.000 1.111 52 N HN 0.596 nan 8.380 nan 0.000 0.497 53 K N 1.997 122.269 120.400 -0.212 0.000 2.161 53 K HA 0.187 4.507 4.320 0.001 0.000 0.205 53 K C -0.282 176.216 176.600 -0.171 0.000 1.035 53 K CA 0.459 56.681 56.287 -0.110 0.000 0.970 53 K CB 0.350 32.816 32.500 -0.056 0.000 0.866 53 K HN 0.368 nan 8.250 nan 0.000 0.461 54 N N 0.482 118.982 118.700 -0.334 0.000 2.399 54 N HA 0.240 4.981 4.740 0.001 0.000 0.295 54 N C -1.344 173.890 175.510 -0.459 0.000 1.048 54 N CA -0.222 52.703 53.050 -0.209 0.000 0.886 54 N CB 1.262 39.714 38.487 -0.059 0.000 1.185 54 N HN -0.030 nan 8.380 nan 0.000 0.487 55 F N 0.148 120.159 119.950 0.102 0.000 2.532 55 F HA 0.316 4.844 4.527 0.002 0.000 0.321 55 F C 1.180 177.081 175.800 0.168 0.000 1.089 55 F CA -0.793 57.270 58.000 0.104 0.000 0.926 55 F CB 0.987 40.024 39.000 0.061 0.000 1.168 55 F HN 0.275 nan 8.300 nan 0.000 0.459 56 H N 2.840 122.008 119.070 0.163 0.000 3.016 56 H HA 0.011 4.568 4.556 0.001 0.000 0.345 56 H C 0.784 176.159 175.328 0.078 0.000 1.066 56 H CA -0.369 55.735 56.048 0.094 0.000 1.390 56 H CB 1.019 30.829 29.762 0.080 0.000 1.344 56 H HN 0.514 nan 8.280 nan 0.000 0.605 57 K N 1.670 122.158 120.400 0.147 0.000 2.160 57 K HA -0.138 4.183 4.320 0.001 0.000 0.206 57 K C 2.091 178.737 176.600 0.076 0.000 1.047 57 K CA 1.288 57.622 56.287 0.079 0.000 0.930 57 K CB -0.273 32.247 32.500 0.034 0.000 0.720 57 K HN 0.551 nan 8.250 nan 0.000 0.450 58 S N 0.660 116.426 115.700 0.111 0.000 2.383 58 S HA -0.168 4.303 4.470 0.001 0.000 0.229 58 S C 2.183 176.820 174.600 0.063 0.000 1.030 58 S CA 2.073 60.328 58.200 0.092 0.000 1.002 58 S CB -0.813 62.465 63.200 0.129 0.000 0.829 58 S HN 0.607 nan 8.310 nan 0.000 0.467 59 T N -0.657 113.940 114.554 0.071 0.000 2.942 59 T HA 0.239 4.590 4.350 0.001 0.000 0.265 59 T C 1.612 176.258 174.700 -0.090 0.000 1.062 59 T CA 0.896 62.984 62.100 -0.020 0.000 1.139 59 T CB -1.064 67.775 68.868 -0.048 0.000 0.883 59 T HN 0.910 nan 8.240 nan 0.000 0.468 60 G N 2.171 110.943 108.800 -0.047 0.000 2.356 60 G HA2 -0.194 3.767 3.960 0.001 0.000 0.296 60 G HA3 -0.194 3.767 3.960 0.001 0.000 0.296 60 G C -0.065 174.729 174.900 -0.176 0.000 1.022 60 G CA 0.399 45.453 45.100 -0.078 0.000 0.961 60 G HN 0.522 nan 8.290 nan 0.000 0.510 61 M N 0.673 120.145 119.600 -0.214 0.000 2.472 61 M HA 0.419 4.900 4.480 0.001 0.000 0.331 61 M C 1.310 177.515 176.300 -0.159 0.000 1.170 61 M CA -0.265 54.776 55.300 -0.431 0.000 1.009 61 M CB 1.428 33.522 32.600 -0.843 0.000 1.672 61 M HN 0.490 nan 8.290 nan 0.000 0.453 62 T N -0.217 114.253 114.554 -0.141 0.000 2.729 62 T HA 0.373 4.724 4.350 0.001 0.000 0.298 62 T C 0.433 175.303 174.700 0.283 0.000 1.013 62 T CA -0.740 61.405 62.100 0.075 0.000 0.957 62 T CB 0.380 69.276 68.868 0.046 0.000 1.130 62 T HN 0.683 nan 8.240 nan 0.000 0.526 63 S N -0.288 115.542 115.700 0.216 0.000 2.525 63 S HA 0.401 4.872 4.470 0.001 0.000 0.278 63 S C -0.082 174.616 174.600 0.163 0.000 1.234 63 S CA -1.110 57.230 58.200 0.234 0.000 1.058 63 S CB 0.480 63.764 63.200 0.141 0.000 0.983 63 S HN 0.670 nan 8.310 nan 0.000 0.495 64 R N 2.639 123.230 120.500 0.152 0.000 2.891 64 R HA 0.184 4.524 4.340 0.001 0.000 0.248 64 R C 0.228 176.555 176.300 0.044 0.000 1.439 64 R CA -0.122 56.000 56.100 0.036 0.000 1.288 64 R CB 0.129 30.417 30.300 -0.019 0.000 1.212 64 R HN 0.856 nan 8.270 nan 0.000 0.605 65 S N 0.262 115.994 115.700 0.054 0.000 2.549 65 S HA 0.410 4.881 4.470 0.001 0.000 0.279 65 S C 1.228 175.864 174.600 0.061 0.000 1.321 65 S CA 0.341 58.576 58.200 0.058 0.000 1.054 65 S CB 1.553 64.792 63.200 0.065 0.000 0.899 65 S HN 0.784 nan 8.310 nan 0.000 0.497 66 G N 1.944 110.780 108.800 0.060 0.000 2.307 66 G HA2 -0.304 3.657 3.960 0.001 0.000 0.210 66 G HA3 -0.304 3.657 3.960 0.001 0.000 0.210 66 G C 0.997 175.932 174.900 0.058 0.000 1.005 66 G CA 0.521 45.663 45.100 0.070 0.000 0.634 66 G HN 1.026 nan 8.290 nan 0.000 0.496 67 T N 0.607 115.187 114.554 0.043 0.000 2.759 67 T HA -0.091 4.260 4.350 0.001 0.000 0.269 67 T C 1.916 176.634 174.700 0.031 0.000 1.042 67 T CA 2.292 64.413 62.100 0.034 0.000 1.140 67 T CB -0.439 68.442 68.868 0.022 0.000 0.864 67 T HN 0.425 nan 8.240 nan 0.000 0.455 68 D N 0.353 120.770 120.400 0.028 0.000 2.178 68 D HA -0.073 4.568 4.640 0.001 0.000 0.201 68 D C 2.203 178.519 176.300 0.027 0.000 0.980 68 D CA 0.969 54.982 54.000 0.022 0.000 0.842 68 D CB -0.150 40.662 40.800 0.020 0.000 0.948 68 D HN 0.345 nan 8.370 nan 0.000 0.472 69 V N 1.626 121.562 119.914 0.037 0.000 2.261 69 V HA -0.243 3.878 4.120 0.001 0.000 0.246 69 V C 2.030 178.148 176.094 0.040 0.000 1.047 69 V CA 1.763 64.088 62.300 0.042 0.000 1.015 69 V CB -0.499 31.357 31.823 0.056 0.000 0.642 69 V HN 0.011 nan 8.190 nan 0.000 0.446 70 D N 0.559 120.985 120.400 0.045 0.000 2.103 70 D HA -0.188 4.453 4.640 0.001 0.000 0.190 70 D C 2.253 178.570 176.300 0.029 0.000 0.997 70 D CA 1.953 55.977 54.000 0.041 0.000 0.833 70 D CB -0.641 40.186 40.800 0.046 0.000 0.961 70 D HN 0.399 nan 8.370 nan 0.000 0.447 71 A N 0.883 123.716 122.820 0.022 0.000 1.903 71 A HA -0.199 4.121 4.320 0.001 0.000 0.219 71 A C 2.306 179.899 177.584 0.015 0.000 1.191 71 A CA 3.051 55.094 52.037 0.011 0.000 0.638 71 A CB -1.016 17.987 19.000 0.005 0.000 0.823 71 A HN 0.279 nan 8.150 nan 0.000 0.451 72 A N -0.244 122.587 122.820 0.019 0.000 1.858 72 A HA -0.223 4.098 4.320 0.001 0.000 0.216 72 A C 2.044 179.641 177.584 0.022 0.000 1.190 72 A CA 2.058 54.106 52.037 0.019 0.000 0.617 72 A CB -0.762 18.249 19.000 0.018 0.000 0.827 72 A HN 0.552 nan 8.150 nan 0.000 0.443 73 N N 0.130 118.845 118.700 0.024 0.000 2.094 73 N HA -0.147 4.594 4.740 0.001 0.000 0.191 73 N C 1.589 177.119 175.510 0.034 0.000 1.023 73 N CA 1.810 54.872 53.050 0.021 0.000 0.857 73 N CB -0.510 37.990 38.487 0.022 0.000 1.013 73 N HN 0.482 nan 8.380 nan 0.000 0.426 74 L N 0.364 121.621 121.223 0.057 0.000 2.017 74 L HA -0.104 4.237 4.340 0.001 0.000 0.208 74 L C 2.672 179.638 176.870 0.160 0.000 1.073 74 L CA 1.214 56.135 54.840 0.135 0.000 0.745 74 L CB -0.469 41.637 42.059 0.079 0.000 0.894 74 L HN 0.180 nan 8.230 nan 0.000 0.432 75 R N 0.121 120.665 120.500 0.072 0.000 2.094 75 R HA -0.258 4.083 4.340 0.001 0.000 0.239 75 R C 2.308 178.646 176.300 0.063 0.000 1.137 75 R CA 2.078 58.213 56.100 0.059 0.000 0.943 75 R CB -0.139 30.177 30.300 0.026 0.000 0.850 75 R HN 0.209 nan 8.270 nan 0.000 0.433 76 E N -0.227 119.994 120.200 0.034 0.000 2.047 76 E HA -0.114 4.237 4.350 0.001 0.000 0.191 76 E C 1.775 178.365 176.600 -0.015 0.000 0.987 76 E CA 2.232 58.638 56.400 0.009 0.000 0.799 76 E CB -0.372 29.326 29.700 -0.004 0.000 0.752 76 E HN 0.337 nan 8.360 nan 0.000 0.449 77 T N 0.028 114.559 114.554 -0.039 0.000 2.635 77 T HA -0.172 4.179 4.350 0.001 0.000 0.267 77 T C 1.588 176.144 174.700 -0.239 0.000 1.040 77 T CA 1.669 63.672 62.100 -0.160 0.000 1.156 77 T CB -0.553 68.191 68.868 -0.207 0.000 0.863 77 T HN 0.142 nan 8.240 nan 0.000 0.430 78 F N 0.900 120.786 119.950 -0.106 0.000 2.325 78 F HA 0.151 4.679 4.527 0.001 0.000 0.299 78 F C 2.553 178.356 175.800 0.006 0.000 1.090 78 F CA 0.504 58.449 58.000 -0.092 0.000 1.392 78 F CB -0.219 38.683 39.000 -0.163 0.000 1.053 78 F HN -0.037 nan 8.300 nan 0.000 0.521 79 R N 0.550 121.124 120.500 0.124 0.000 2.081 79 R HA -0.158 4.183 4.340 0.001 0.000 0.235 79 R C 1.951 178.259 176.300 0.014 0.000 1.131 79 R CA 1.643 57.785 56.100 0.070 0.000 0.960 79 R CB -0.253 30.072 30.300 0.041 0.000 0.856 79 R HN 0.171 nan 8.270 nan 0.000 0.436 80 N N 0.765 119.445 118.700 -0.032 0.000 2.223 80 N HA -0.153 4.588 4.740 0.001 0.000 0.185 80 N C 1.601 177.060 175.510 -0.085 0.000 1.016 80 N CA 1.018 54.029 53.050 -0.066 0.000 0.863 80 N CB -0.097 38.336 38.487 -0.091 0.000 0.983 80 N HN 0.320 nan 8.380 nan 0.000 0.429 81 L N 0.043 121.198 121.223 -0.113 0.000 2.552 81 L HA 0.031 4.372 4.340 0.001 0.000 0.227 81 L C 0.186 177.020 176.870 -0.060 0.000 1.146 81 L CA 0.258 55.033 54.840 -0.109 0.000 0.858 81 L CB 0.012 41.931 42.059 -0.234 0.000 0.969 81 L HN -0.005 nan 8.230 nan 0.000 0.451 82 K N -1.732 118.652 120.400 -0.028 0.000 3.368 82 K HA -0.166 4.155 4.320 0.001 0.000 0.287 82 K C -0.778 175.748 176.600 -0.123 0.000 1.316 82 K CA 0.526 56.770 56.287 -0.072 0.000 0.841 82 K CB -2.339 30.098 32.500 -0.106 0.000 1.492 82 K HN 0.137 nan 8.250 nan 0.000 0.511 83 Y N 1.152 121.473 120.300 0.034 0.000 2.304 83 Y HA 0.210 4.761 4.550 0.001 0.000 0.327 83 Y C 1.176 177.084 175.900 0.015 0.000 1.209 83 Y CA -0.401 57.721 58.100 0.036 0.000 1.299 83 Y CB 0.799 39.294 38.460 0.059 0.000 1.249 83 Y HN -0.014 nan 8.280 nan 0.000 0.519 84 E N 2.871 123.156 120.200 0.142 0.000 1.858 84 E HA 0.148 4.499 4.350 0.001 0.000 0.267 84 E C -1.033 175.611 176.600 0.073 0.000 1.215 84 E CA -0.248 56.202 56.400 0.083 0.000 0.952 84 E CB 0.157 29.896 29.700 0.065 0.000 1.058 84 E HN 0.382 nan 8.360 nan 0.000 0.407 85 V N 4.761 124.710 119.914 0.058 0.000 2.686 85 V HA 0.199 4.320 4.120 0.001 0.000 0.295 85 V C 0.512 176.607 176.094 0.001 0.000 1.055 85 V CA 0.099 62.404 62.300 0.009 0.000 1.050 85 V CB 0.974 32.806 31.823 0.015 0.000 0.984 85 V HN 0.540 nan 8.190 nan 0.000 0.482 86 R N 3.194 123.681 120.500 -0.021 0.000 2.502 86 R HA 0.404 4.745 4.340 0.001 0.000 0.298 86 R C -1.191 175.096 176.300 -0.021 0.000 1.018 86 R CA -0.637 55.458 56.100 -0.008 0.000 0.899 86 R CB 1.373 31.679 30.300 0.010 0.000 1.181 86 R HN 0.686 nan 8.270 nan 0.000 0.444 87 N N 2.372 121.064 118.700 -0.014 0.000 2.426 87 N HA 0.189 4.930 4.740 0.001 0.000 0.257 87 N C -0.985 174.520 175.510 -0.007 0.000 1.002 87 N CA -0.440 52.600 53.050 -0.016 0.000 0.942 87 N CB 1.018 39.497 38.487 -0.012 0.000 1.112 87 N HN 0.076 nan 8.380 nan 0.000 0.499 88 K N 2.115 122.512 120.400 -0.006 0.000 2.358 88 K HA 0.392 4.713 4.320 0.001 0.000 0.260 88 K C -0.788 175.809 176.600 -0.006 0.000 0.956 88 K CA -0.650 55.636 56.287 -0.000 0.000 0.834 88 K CB 1.249 33.756 32.500 0.011 0.000 1.102 88 K HN 0.541 nan 8.250 nan 0.000 0.431 89 N N 1.875 120.568 118.700 -0.011 0.000 2.417 89 N HA 0.145 4.885 4.740 0.001 0.000 0.300 89 N C -0.849 174.638 175.510 -0.038 0.000 1.102 89 N CA -0.442 52.593 53.050 -0.024 0.000 0.886 89 N CB 0.999 39.472 38.487 -0.024 0.000 1.203 89 N HN 0.418 nan 8.380 nan 0.000 0.496 90 D N 0.856 121.212 120.400 -0.073 0.000 2.890 90 D HA -0.177 4.463 4.640 0.001 0.000 0.226 90 D C -0.369 175.887 176.300 -0.074 0.000 1.207 90 D CA 0.873 54.801 54.000 -0.120 0.000 0.764 90 D CB -0.764 39.968 40.800 -0.113 0.000 0.948 90 D HN 0.384 nan 8.370 nan 0.000 0.404 91 L N 0.257 121.450 121.223 -0.051 0.000 2.360 91 L HA 0.402 4.743 4.340 0.001 0.000 0.271 91 L C 1.522 178.383 176.870 -0.014 0.000 1.057 91 L CA -0.684 54.148 54.840 -0.014 0.000 0.803 91 L CB 1.456 43.524 42.059 0.014 0.000 1.207 91 L HN 0.164 nan 8.230 nan 0.000 0.445 92 T N -1.682 112.872 114.554 -0.001 0.000 2.899 92 T HA 0.225 4.576 4.350 0.001 0.000 0.284 92 T C 1.111 175.829 174.700 0.029 0.000 1.004 92 T CA -0.729 61.367 62.100 -0.007 0.000 1.043 92 T CB 1.152 70.022 68.868 0.004 0.000 1.013 92 T HN 0.738 nan 8.240 nan 0.000 0.518 93 R N 1.099 121.623 120.500 0.039 0.000 2.154 93 R HA -0.182 4.159 4.340 0.001 0.000 0.248 93 R C 1.557 177.890 176.300 0.055 0.000 1.155 93 R CA 1.977 58.110 56.100 0.056 0.000 0.979 93 R CB -0.725 29.606 30.300 0.051 0.000 0.869 93 R HN 0.699 nan 8.270 nan 0.000 0.452 94 E N 1.030 121.257 120.200 0.045 0.000 2.046 94 E HA -0.111 4.240 4.350 0.001 0.000 0.190 94 E C 1.912 178.537 176.600 0.042 0.000 0.982 94 E CA 1.638 58.065 56.400 0.046 0.000 0.800 94 E CB -0.078 29.645 29.700 0.038 0.000 0.756 94 E HN 0.555 nan 8.360 nan 0.000 0.449 95 E N 0.536 120.757 120.200 0.035 0.000 2.077 95 E HA -0.167 4.184 4.350 0.001 0.000 0.193 95 E C 2.012 178.635 176.600 0.039 0.000 0.989 95 E CA 0.805 57.222 56.400 0.029 0.000 0.800 95 E CB -0.143 29.571 29.700 0.024 0.000 0.746 95 E HN 0.191 nan 8.360 nan 0.000 0.452 96 I N 1.100 121.705 120.570 0.059 0.000 2.087 96 I HA -0.298 3.873 4.170 0.001 0.000 0.240 96 I C 2.497 178.676 176.117 0.104 0.000 1.054 96 I CA 1.338 62.693 61.300 0.091 0.000 1.311 96 I CB -1.357 36.709 38.000 0.109 0.000 1.024 96 I HN 0.037 nan 8.210 nan 0.000 0.402 97 V N 0.656 120.635 119.914 0.108 0.000 2.252 97 V HA -0.272 3.849 4.120 0.001 0.000 0.249 97 V C 2.658 178.711 176.094 -0.069 0.000 1.056 97 V CA 2.019 64.394 62.300 0.125 0.000 1.022 97 V CB -0.710 31.211 31.823 0.164 0.000 0.641 97 V HN 0.427 nan 8.190 nan 0.000 0.445 98 E N -0.223 119.948 120.200 -0.048 0.000 2.077 98 E HA -0.214 4.137 4.350 0.001 0.000 0.193 98 E C 2.172 178.694 176.600 -0.130 0.000 0.989 98 E CA 1.390 57.728 56.400 -0.103 0.000 0.800 98 E CB -0.235 29.438 29.700 -0.045 0.000 0.746 98 E HN 0.450 nan 8.360 nan 0.000 0.452 99 L N 0.786 121.976 121.223 -0.055 0.000 2.012 99 L HA -0.217 4.124 4.340 0.001 0.000 0.210 99 L C 2.264 179.113 176.870 -0.035 0.000 1.073 99 L CA 1.749 56.578 54.840 -0.018 0.000 0.748 99 L CB -0.545 41.538 42.059 0.040 0.000 0.891 99 L HN 0.109 nan 8.230 nan 0.000 0.431 100 M N -0.759 118.817 119.600 -0.040 0.000 2.159 100 M HA -0.177 4.304 4.480 0.001 0.000 0.263 100 M C 2.440 178.395 176.300 -0.574 0.000 1.063 100 M CA 1.446 56.723 55.300 -0.038 0.000 1.110 100 M CB -1.329 31.401 32.600 0.217 0.000 1.374 100 M HN 0.350 nan 8.290 nan 0.000 0.411 101 R N 0.374 120.307 120.500 -0.944 0.000 2.091 101 R HA -0.184 4.157 4.340 0.001 0.000 0.238 101 R C 1.498 177.503 176.300 -0.491 0.000 1.136 101 R CA 1.804 57.260 56.100 -1.074 0.000 0.959 101 R CB -0.043 29.769 30.300 -0.813 0.000 0.856 101 R HN 0.326 nan 8.270 nan 0.000 0.437 102 D N -0.191 120.037 120.400 -0.288 0.000 2.077 102 D HA -0.123 4.518 4.640 0.001 0.000 0.196 102 D C 2.031 178.267 176.300 -0.107 0.000 0.986 102 D CA 1.195 55.103 54.000 -0.154 0.000 0.829 102 D CB -0.582 40.166 40.800 -0.086 0.000 0.983 102 D HN 0.025 nan 8.370 nan 0.000 0.453 103 V N 1.793 121.682 119.914 -0.042 0.000 2.313 103 V HA -0.312 3.809 4.120 0.001 0.000 0.253 103 V C 2.688 178.844 176.094 0.103 0.000 1.070 103 V CA 2.345 64.701 62.300 0.093 0.000 1.057 103 V CB -0.959 31.012 31.823 0.247 0.000 0.653 103 V HN 0.305 nan 8.190 nan 0.000 0.450 104 S N -0.097 115.483 115.700 -0.199 0.000 2.399 104 S HA -0.219 4.252 4.470 0.001 0.000 0.231 104 S C 1.816 176.358 174.600 -0.097 0.000 1.022 104 S CA 1.308 59.302 58.200 -0.342 0.000 0.983 104 S CB -0.365 62.400 63.200 -0.724 0.000 0.803 104 S HN 0.651 nan 8.310 nan 0.000 0.480 105 K N 1.249 121.594 120.400 -0.092 0.000 2.365 105 K HA 0.196 4.517 4.320 0.001 0.000 0.197 105 K C 0.621 177.204 176.600 -0.029 0.000 1.042 105 K CA 0.182 56.438 56.287 -0.052 0.000 0.987 105 K CB -0.058 32.399 32.500 -0.071 0.000 0.779 105 K HN 0.634 nan 8.250 nan 0.000 0.484 106 E N 1.558 121.736 120.200 -0.036 0.000 2.447 106 E HA -0.092 4.259 4.350 0.001 0.000 0.259 106 E C -0.460 176.046 176.600 -0.156 0.000 1.196 106 E CA 0.227 56.543 56.400 -0.139 0.000 0.995 106 E CB 0.320 29.857 29.700 -0.271 0.000 0.974 106 E HN -0.002 nan 8.360 nan 0.000 0.465 107 D N 0.328 120.608 120.400 -0.201 0.000 2.456 107 D HA 0.038 4.679 4.640 0.001 0.000 0.219 107 D C -0.339 175.849 176.300 -0.187 0.000 1.126 107 D CA -0.219 53.712 54.000 -0.116 0.000 0.890 107 D CB 0.250 41.014 40.800 -0.060 0.000 1.025 107 D HN 0.356 nan 8.370 nan 0.000 0.511 108 H N 2.766 121.823 119.070 -0.022 0.000 2.704 108 H HA 0.117 4.673 4.556 0.002 0.000 0.315 108 H C 0.942 176.232 175.328 -0.064 0.000 1.117 108 H CA -0.147 55.880 56.048 -0.036 0.000 1.129 108 H CB 0.380 30.114 29.762 -0.046 0.000 1.439 108 H HN 0.336 nan 8.280 nan 0.000 0.528 109 S N 0.625 116.351 115.700 0.043 0.000 2.387 109 S HA -0.070 4.401 4.470 0.001 0.000 0.226 109 S C 1.918 176.569 174.600 0.085 0.000 1.026 109 S CA 0.692 58.923 58.200 0.052 0.000 0.972 109 S CB 0.192 63.432 63.200 0.067 0.000 0.814 109 S HN 0.463 nan 8.310 nan 0.000 0.477 110 K N 1.016 121.465 120.400 0.081 0.000 2.444 110 K HA 0.162 4.482 4.320 0.001 0.000 0.193 110 K C 0.174 176.852 176.600 0.130 0.000 1.024 110 K CA 0.186 56.565 56.287 0.154 0.000 1.077 110 K CB 0.173 32.728 32.500 0.092 0.000 0.833 110 K HN 0.269 nan 8.250 nan 0.000 0.517 111 R N 0.492 120.980 120.500 -0.021 0.000 2.312 111 R HA 0.191 4.532 4.340 0.001 0.000 0.311 111 R C 0.925 177.028 176.300 -0.327 0.000 1.004 111 R CA -0.203 55.858 56.100 -0.065 0.000 0.902 111 R CB 1.348 31.677 30.300 0.050 0.000 1.073 111 R HN -0.117 nan 8.270 nan 0.000 0.457 112 S N 0.513 116.108 115.700 -0.176 0.000 2.406 112 S HA -0.070 4.401 4.470 0.001 0.000 0.228 112 S C 0.566 175.050 174.600 -0.194 0.000 1.020 112 S CA 1.193 59.279 58.200 -0.191 0.000 0.965 112 S CB 0.072 63.305 63.200 0.056 0.000 0.798 112 S HN 0.809 nan 8.310 nan 0.000 0.488 113 S N -0.662 114.987 115.700 -0.084 0.000 2.636 113 S HA 0.667 5.138 4.470 0.001 0.000 0.268 113 S C -1.530 173.110 174.600 0.067 0.000 1.159 113 S CA -0.988 57.177 58.200 -0.058 0.000 0.815 113 S CB 1.203 64.381 63.200 -0.037 0.000 1.130 113 S HN 0.135 nan 8.310 nan 0.000 0.471 114 F N 0.808 120.614 119.950 -0.239 0.000 2.551 114 F HA 0.836 5.364 4.527 0.002 0.000 0.316 114 F C -1.507 174.000 175.800 -0.488 0.000 1.089 114 F CA -0.672 57.127 58.000 -0.334 0.000 0.915 114 F CB 1.914 40.608 39.000 -0.510 0.000 1.186 114 F HN 0.626 nan 8.300 nan 0.000 0.456 115 V N 4.739 123.722 119.914 -1.551 0.000 2.760 115 V HA 0.541 4.662 4.120 0.001 0.000 0.309 115 V C -1.311 173.787 176.094 -1.660 0.000 1.077 115 V CA -0.873 60.575 62.300 -1.420 0.000 0.910 115 V CB 1.758 32.870 31.823 -1.185 0.000 1.008 115 V HN 1.042 nan 8.190 nan 0.000 0.424 116 C N 5.382 123.877 119.300 -1.342 0.000 2.701 116 C HA 0.821 5.282 4.460 0.001 0.000 0.336 116 C C -1.062 173.644 174.990 -0.472 0.000 1.123 116 C CA -0.201 58.291 59.018 -0.878 0.000 1.326 116 C CB 0.879 28.142 27.740 -0.796 0.000 1.833 116 C HN 0.730 nan 8.230 nan 0.000 0.473 117 V N 7.153 126.883 119.914 -0.307 0.000 2.409 117 V HA 0.484 4.605 4.120 0.001 0.000 0.291 117 V C -0.220 175.860 176.094 -0.025 0.000 1.020 117 V CA -0.364 61.849 62.300 -0.144 0.000 0.848 117 V CB 1.378 33.090 31.823 -0.185 0.000 0.990 117 V HN 0.777 nan 8.190 nan 0.000 0.430 118 L N 6.313 127.568 121.223 0.053 0.000 2.287 118 L HA 0.639 4.980 4.340 0.001 0.000 0.287 118 L C -0.801 176.119 176.870 0.083 0.000 1.022 118 L CA -0.438 54.453 54.840 0.085 0.000 0.814 118 L CB 1.304 43.439 42.059 0.128 0.000 1.217 118 L HN 0.461 nan 8.230 nan 0.000 0.420 119 L N 4.001 125.268 121.223 0.073 0.000 2.388 119 L HA 0.670 5.011 4.340 0.001 0.000 0.267 119 L C -0.080 176.839 176.870 0.081 0.000 0.995 119 L CA -0.019 54.861 54.840 0.067 0.000 0.864 119 L CB 1.523 43.609 42.059 0.046 0.000 1.216 119 L HN 0.805 nan 8.230 nan 0.000 0.430 120 S N 0.478 116.229 115.700 0.085 0.000 2.660 120 S HA 0.401 4.872 4.470 0.001 0.000 0.264 120 S C -0.947 173.676 174.600 0.038 0.000 1.131 120 S CA -0.926 57.354 58.200 0.134 0.000 0.846 120 S CB 0.990 64.383 63.200 0.321 0.000 1.151 120 S HN 0.530 nan 8.310 nan 0.000 0.486 121 H N 0.203 119.320 119.070 0.079 0.000 2.822 121 H HA 0.532 5.089 4.556 0.001 0.000 0.373 121 H C 0.812 176.252 175.328 0.187 0.000 1.223 121 H CA 1.099 57.121 56.048 -0.043 0.000 1.436 121 H CB 0.444 29.991 29.762 -0.359 0.000 1.439 121 H HN 0.996 nan 8.280 nan 0.000 0.618 122 G N -0.095 108.880 108.800 0.293 0.000 2.645 122 G HA2 0.476 4.437 3.960 0.001 0.000 0.292 122 G HA3 0.476 4.437 3.960 0.001 0.000 0.292 122 G C -1.343 173.659 174.900 0.170 0.000 1.415 122 G CA -0.708 44.536 45.100 0.241 0.000 0.785 122 G HN 0.533 nan 8.290 nan 0.000 0.483 123 E N -0.790 119.444 120.200 0.056 0.000 2.446 123 E HA 0.385 4.735 4.350 0.001 0.000 0.276 123 E C -1.255 175.316 176.600 -0.048 0.000 0.969 123 E CA -1.014 55.390 56.400 0.007 0.000 0.800 123 E CB 2.355 32.063 29.700 0.012 0.000 1.341 123 E HN 0.413 nan 8.360 nan 0.000 0.460 124 E N 0.337 120.496 120.200 -0.069 0.000 2.868 124 E HA 0.054 4.405 4.350 0.001 0.000 0.246 124 E C 0.757 177.297 176.600 -0.101 0.000 0.962 124 E CA 1.938 58.277 56.400 -0.102 0.000 0.955 124 E CB -0.254 29.381 29.700 -0.109 0.000 0.903 124 E HN 0.732 nan 8.360 nan 0.000 0.524 125 G N 3.418 112.159 108.800 -0.099 0.000 2.162 125 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 125 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 125 G C 0.190 175.037 174.900 -0.087 0.000 0.976 125 G CA 0.428 45.474 45.100 -0.090 0.000 0.655 125 G HN 0.863 nan 8.290 nan 0.000 0.533 126 I N -0.792 119.722 120.570 -0.094 0.000 2.619 126 I HA 0.796 4.966 4.170 0.001 0.000 0.292 126 I C -0.378 175.656 176.117 -0.138 0.000 1.100 126 I CA -1.852 59.354 61.300 -0.157 0.000 1.043 126 I CB 1.850 39.685 38.000 -0.275 0.000 1.239 126 I HN 0.312 nan 8.210 nan 0.000 0.420 127 I N 2.791 123.291 120.570 -0.118 0.000 2.562 127 I HA 0.575 4.745 4.170 0.001 0.000 0.301 127 I C -1.623 174.444 176.117 -0.085 0.000 1.003 127 I CA -0.631 60.652 61.300 -0.029 0.000 1.127 127 I CB 1.541 39.587 38.000 0.076 0.000 1.304 127 I HN 0.624 nan 8.210 nan 0.000 0.446 128 F N 3.234 123.254 119.950 0.118 0.000 2.404 128 F HA 0.664 5.192 4.527 0.001 0.000 0.345 128 F C 1.311 177.259 175.800 0.245 0.000 1.110 128 F CA 0.222 58.321 58.000 0.164 0.000 1.130 128 F CB 1.678 40.765 39.000 0.147 0.000 1.129 128 F HN 0.732 nan 8.300 nan 0.000 0.500 129 G N 0.509 109.523 108.800 0.357 0.000 2.588 129 G HA2 0.318 4.279 3.960 0.001 0.000 0.281 129 G HA3 0.318 4.279 3.960 0.001 0.000 0.281 129 G C 0.866 175.937 174.900 0.284 0.000 1.236 129 G CA -0.010 45.231 45.100 0.235 0.000 0.969 129 G HN 0.697 nan 8.290 nan 0.000 0.504 130 T N -1.332 113.225 114.554 0.005 0.000 2.833 130 T HA -0.188 4.162 4.350 0.001 0.000 0.269 130 T C 1.784 176.354 174.700 -0.216 0.000 1.054 130 T CA 1.765 63.760 62.100 -0.176 0.000 1.135 130 T CB -0.208 68.487 68.868 -0.288 0.000 0.869 130 T HN 0.569 nan 8.240 nan 0.000 0.466 131 N N 2.045 120.567 118.700 -0.297 0.000 2.432 131 N HA 0.300 5.041 4.740 0.001 0.000 0.174 131 N C 0.898 176.440 175.510 0.054 0.000 1.037 131 N CA 0.700 53.577 53.050 -0.289 0.000 0.892 131 N CB -0.040 38.279 38.487 -0.281 0.000 1.049 131 N HN 0.640 nan 8.380 nan 0.000 0.442 132 G N -0.275 108.624 108.800 0.166 0.000 2.548 132 G HA2 0.457 4.417 3.960 0.001 0.000 0.301 132 G HA3 0.457 4.417 3.960 0.001 0.000 0.301 132 G C -3.357 171.696 174.900 0.255 0.000 1.349 132 G CA -0.987 44.275 45.100 0.270 0.000 0.792 132 G HN -0.032 nan 8.290 nan 0.000 0.481 133 P HA 0.446 nan 4.420 nan 0.000 0.280 133 P C -0.560 176.612 177.300 -0.214 0.000 1.244 133 P CA -0.246 62.585 63.100 -0.449 0.000 0.784 133 P CB 1.701 33.068 31.700 -0.555 0.000 0.913 134 V N 2.774 122.564 119.914 -0.208 0.000 2.540 134 V HA 0.263 4.384 4.120 0.001 0.000 0.302 134 V C 0.041 176.069 176.094 -0.110 0.000 1.035 134 V CA -0.685 61.559 62.300 -0.093 0.000 0.873 134 V CB 1.636 33.455 31.823 -0.006 0.000 0.992 134 V HN 0.363 nan 8.190 nan 0.000 0.428 135 D N 2.805 123.153 120.400 -0.087 0.000 2.343 135 D HA 0.236 4.877 4.640 0.001 0.000 0.255 135 D C 1.167 177.429 176.300 -0.063 0.000 1.187 135 D CA 0.017 53.962 54.000 -0.090 0.000 0.875 135 D CB 1.480 42.224 40.800 -0.092 0.000 1.136 135 D HN 0.437 nan 8.370 nan 0.000 0.469 136 L N 2.691 123.878 121.223 -0.061 0.000 2.021 136 L HA -0.311 4.030 4.340 0.001 0.000 0.215 136 L C 2.115 178.938 176.870 -0.078 0.000 1.074 136 L CA 1.532 56.346 54.840 -0.043 0.000 0.760 136 L CB -0.106 41.932 42.059 -0.035 0.000 0.889 136 L HN 0.366 nan 8.230 nan 0.000 0.433 137 K N 0.495 120.825 120.400 -0.116 0.000 2.074 137 K HA -0.276 4.045 4.320 0.001 0.000 0.209 137 K C 2.040 178.550 176.600 -0.150 0.000 1.048 137 K CA 1.779 57.977 56.287 -0.148 0.000 0.926 137 K CB -0.215 32.196 32.500 -0.149 0.000 0.713 137 K HN 0.119 nan 8.250 nan 0.000 0.444 138 K N 0.442 120.765 120.400 -0.129 0.000 2.097 138 K HA -0.083 4.238 4.320 0.001 0.000 0.206 138 K C 1.740 178.241 176.600 -0.164 0.000 1.049 138 K CA 1.647 57.827 56.287 -0.180 0.000 0.933 138 K CB -0.163 32.278 32.500 -0.098 0.000 0.717 138 K HN 0.433 nan 8.250 nan 0.000 0.442 139 I N -1.428 119.173 120.570 0.053 0.000 3.684 139 I HA 0.022 4.193 4.170 0.001 0.000 0.304 139 I C 1.181 177.534 176.117 0.394 0.000 1.278 139 I CA 0.879 62.372 61.300 0.321 0.000 1.272 139 I CB -0.264 37.957 38.000 0.369 0.000 1.029 139 I HN 0.077 nan 8.210 nan 0.000 0.458 140 T N -2.656 111.964 114.554 0.110 0.000 3.023 140 T HA 0.143 4.494 4.350 0.001 0.000 0.249 140 T C 1.516 176.346 174.700 0.216 0.000 1.050 140 T CA 0.146 62.308 62.100 0.104 0.000 1.088 140 T CB -0.256 68.431 68.868 -0.301 0.000 0.946 140 T HN 0.192 nan 8.240 nan 0.000 0.480 141 N N 1.339 120.012 118.700 -0.046 0.000 2.244 141 N HA 0.052 4.793 4.740 0.001 0.000 0.183 141 N C 1.195 176.651 175.510 -0.089 0.000 1.016 141 N CA 0.701 53.680 53.050 -0.117 0.000 0.866 141 N CB -0.670 37.660 38.487 -0.262 0.000 0.980 141 N HN 0.375 nan 8.380 nan 0.000 0.430 142 F N 0.032 119.960 119.950 -0.036 0.000 2.236 142 F HA -0.132 4.396 4.527 0.001 0.000 0.302 142 F C 1.283 176.858 175.800 -0.374 0.000 1.073 142 F CA 0.894 58.717 58.000 -0.296 0.000 1.336 142 F CB -0.649 38.013 39.000 -0.563 0.000 1.040 142 F HN 0.004 nan 8.300 nan 0.000 0.507 143 F N -0.811 119.310 119.950 0.285 0.000 2.641 143 F HA 0.238 4.766 4.527 0.002 0.000 0.302 143 F C 0.993 176.992 175.800 0.332 0.000 1.098 143 F CA -0.603 57.532 58.000 0.226 0.000 1.318 143 F CB -0.404 38.734 39.000 0.230 0.000 1.035 143 F HN -0.392 nan 8.300 nan 0.000 0.551 144 R N 0.361 121.126 120.500 0.442 0.000 2.623 144 R HA 0.089 4.430 4.340 0.001 0.000 0.271 144 R C 1.766 178.216 176.300 0.251 0.000 1.043 144 R CA 0.438 56.774 56.100 0.393 0.000 1.083 144 R CB 0.310 30.715 30.300 0.176 0.000 0.974 144 R HN 0.360 nan 8.270 nan 0.000 0.436 145 G N 1.968 110.916 108.800 0.247 0.000 2.605 145 G HA2 -0.301 3.660 3.960 0.001 0.000 0.222 145 G HA3 -0.301 3.660 3.960 0.001 0.000 0.222 145 G C 0.641 175.597 174.900 0.093 0.000 1.092 145 G CA 1.327 46.510 45.100 0.139 0.000 0.730 145 G HN 0.824 nan 8.290 nan 0.000 0.588 146 D N -1.635 118.818 120.400 0.088 0.000 2.440 146 D HA 0.119 4.760 4.640 0.001 0.000 0.216 146 D C 1.695 178.022 176.300 0.045 0.000 1.150 146 D CA -0.303 53.731 54.000 0.057 0.000 0.832 146 D CB 0.007 40.835 40.800 0.047 0.000 0.992 146 D HN 0.311 nan 8.370 nan 0.000 0.502 147 R N -0.980 119.551 120.500 0.053 0.000 2.544 147 R HA 0.238 4.579 4.340 0.001 0.000 0.303 147 R C -0.389 175.923 176.300 0.020 0.000 0.939 147 R CA 0.001 56.122 56.100 0.034 0.000 1.102 147 R CB 1.111 31.430 30.300 0.033 0.000 1.440 147 R HN 0.126 nan 8.270 nan 0.000 0.532 148 C N 1.428 120.747 119.300 0.031 0.000 3.482 148 C HA 0.327 4.788 4.460 0.001 0.000 0.208 148 C C 1.347 176.353 174.990 0.027 0.000 1.306 148 C CA -0.658 58.369 59.018 0.015 0.000 1.254 148 C CB -0.241 27.496 27.740 -0.005 0.000 1.832 148 C HN 0.403 nan 8.230 nan 0.000 0.554 149 R N 1.017 121.536 120.500 0.032 0.000 2.159 149 R HA -0.107 4.234 4.340 0.001 0.000 0.237 149 R C 2.111 178.431 176.300 0.033 0.000 1.131 149 R CA 1.776 57.897 56.100 0.034 0.000 0.982 149 R CB -0.176 30.143 30.300 0.033 0.000 0.868 149 R HN 0.824 nan 8.270 nan 0.000 0.453 150 S N -0.008 115.719 115.700 0.045 0.000 2.561 150 S HA 0.037 4.508 4.470 0.001 0.000 0.225 150 S C 1.761 176.368 174.600 0.013 0.000 0.977 150 S CA 0.406 58.639 58.200 0.054 0.000 0.926 150 S CB -0.012 63.250 63.200 0.103 0.000 0.769 150 S HN 0.230 nan 8.310 nan 0.000 0.533 151 L N 1.204 122.406 121.223 -0.035 0.000 2.616 151 L HA 0.198 4.539 4.340 0.001 0.000 0.229 151 L C 0.307 177.125 176.870 -0.087 0.000 1.110 151 L CA -0.111 54.658 54.840 -0.117 0.000 0.884 151 L CB -0.246 41.680 42.059 -0.222 0.000 1.115 151 L HN 0.162 nan 8.230 nan 0.000 0.481 152 T N 0.802 115.342 114.554 -0.025 0.000 2.849 152 T HA 0.163 4.514 4.350 0.001 0.000 0.289 152 T C 1.246 175.954 174.700 0.014 0.000 1.010 152 T CA 1.130 63.234 62.100 0.008 0.000 1.161 152 T CB 0.572 69.461 68.868 0.035 0.000 0.989 152 T HN 0.596 nan 8.240 nan 0.000 0.523 153 G N 2.932 111.754 108.800 0.035 0.000 2.184 153 G HA2 -0.254 3.707 3.960 0.001 0.000 0.264 153 G HA3 -0.254 3.707 3.960 0.001 0.000 0.264 153 G C -0.041 174.914 174.900 0.091 0.000 0.975 153 G CA 0.346 45.502 45.100 0.093 0.000 0.642 153 G HN 0.719 nan 8.290 nan 0.000 0.536 154 K N 0.940 121.292 120.400 -0.079 0.000 2.267 154 K HA 0.580 4.900 4.320 0.001 0.000 0.246 154 K C -2.812 173.512 176.600 -0.460 0.000 0.954 154 K CA -2.366 53.757 56.287 -0.272 0.000 0.824 154 K CB 2.488 34.835 32.500 -0.255 0.000 1.167 154 K HN -0.033 nan 8.250 nan 0.000 0.431 155 P HA 0.048 nan 4.420 nan 0.000 0.266 155 P C -1.126 175.925 177.300 -0.415 0.000 1.215 155 P CA -0.204 62.518 63.100 -0.630 0.000 0.763 155 P CB 0.438 31.710 31.700 -0.713 0.000 0.806 156 K N 3.725 123.860 120.400 -0.441 0.000 2.292 156 K HA 0.388 4.709 4.320 0.001 0.000 0.270 156 K C -0.228 176.165 176.600 -0.345 0.000 1.062 156 K CA -0.131 55.895 56.287 -0.435 0.000 0.916 156 K CB 0.275 32.312 32.500 -0.772 0.000 1.166 156 K HN 0.419 nan 8.250 nan 0.000 0.458 157 L N 4.377 125.310 121.223 -0.482 0.000 2.282 157 L HA 0.505 4.846 4.340 0.001 0.000 0.288 157 L C -0.740 175.772 176.870 -0.596 0.000 1.033 157 L CA -0.698 53.931 54.840 -0.351 0.000 0.807 157 L CB 0.568 42.478 42.059 -0.249 0.000 1.209 157 L HN 0.425 nan 8.230 nan 0.000 0.423 158 F N 4.028 123.859 119.950 -0.199 0.000 2.445 158 F HA 0.442 4.969 4.527 0.001 0.000 0.348 158 F C -0.008 175.739 175.800 -0.088 0.000 1.125 158 F CA -0.724 57.184 58.000 -0.152 0.000 0.983 158 F CB 1.462 40.429 39.000 -0.055 0.000 1.198 158 F HN 0.160 nan 8.300 nan 0.000 0.436 159 I N 5.329 125.925 120.570 0.044 0.000 2.315 159 I HA 0.332 4.503 4.170 0.001 0.000 0.291 159 I C -0.288 175.908 176.117 0.133 0.000 1.006 159 I CA -0.722 60.656 61.300 0.129 0.000 1.265 159 I CB 0.953 39.023 38.000 0.117 0.000 1.387 159 I HN 0.405 nan 8.210 nan 0.000 0.475 160 I N 5.797 126.436 120.570 0.115 0.000 2.420 160 I HA 0.191 4.362 4.170 0.001 0.000 0.282 160 I C 0.031 176.217 176.117 0.116 0.000 1.019 160 I CA -0.471 60.883 61.300 0.089 0.000 1.130 160 I CB 1.434 39.438 38.000 0.008 0.000 1.262 160 I HN 0.477 nan 8.210 nan 0.000 0.454 161 Q N 6.425 126.315 119.800 0.150 0.000 2.398 161 Q HA 0.857 5.198 4.340 0.001 0.000 0.251 161 Q C -0.979 175.050 176.000 0.048 0.000 0.999 161 Q CA -0.221 55.659 55.803 0.128 0.000 0.874 161 Q CB 1.182 30.042 28.738 0.203 0.000 1.215 161 Q HN 0.782 nan 8.270 nan 0.000 0.470 165 G N -0.162 108.615 108.800 -0.039 0.000 2.293 165 G HA2 -0.139 3.821 3.960 0.001 0.000 0.282 165 G HA3 -0.139 3.821 3.960 0.001 0.000 0.282 165 G C 0.199 175.093 174.900 -0.010 0.000 1.299 165 G CA -0.025 45.047 45.100 -0.047 0.000 1.018 165 G HN 0.044 nan 8.290 nan 0.000 0.478 166 T N -2.369 112.159 114.554 -0.043 0.000 2.986 166 T HA 0.402 4.753 4.350 0.001 0.000 0.264 166 T C 0.547 175.202 174.700 -0.074 0.000 0.964 166 T CA 0.811 62.914 62.100 0.004 0.000 0.895 166 T CB 0.467 69.326 68.868 -0.014 0.000 1.163 166 T HN 0.590 nan 8.240 nan 0.000 0.517 167 E N 1.283 121.343 120.200 -0.233 0.000 2.502 167 E HA 0.285 4.636 4.350 0.001 0.000 0.261 167 E C -1.015 175.509 176.600 -0.126 0.000 0.974 167 E CA 0.115 56.290 56.400 -0.375 0.000 0.936 167 E CB 0.327 29.489 29.700 -0.896 0.000 0.926 167 E HN 0.328 nan 8.360 nan 0.000 0.459 168 L N 3.164 124.399 121.223 0.021 0.000 2.334 168 L HA 0.265 4.606 4.340 0.001 0.000 0.276 168 L C -0.004 177.076 176.870 0.349 0.000 1.014 168 L CA -0.432 54.547 54.840 0.231 0.000 0.815 168 L CB 1.445 43.553 42.059 0.082 0.000 1.268 168 L HN 0.432 nan 8.230 nan 0.000 0.428 169 D N 0.971 121.626 120.400 0.427 0.000 2.274 169 D HA 0.146 4.787 4.640 0.001 0.000 0.239 169 D C 0.101 176.510 176.300 0.183 0.000 1.104 169 D CA -0.298 53.884 54.000 0.304 0.000 0.840 169 D CB 1.728 42.611 40.800 0.139 0.000 1.100 169 D HN 0.586 nan 8.370 nan 0.000 0.477 170 C N 3.330 122.704 119.300 0.124 0.000 2.576 170 C HA 0.345 4.805 4.460 0.001 0.000 0.267 170 C C 1.411 176.428 174.990 0.046 0.000 1.364 170 C CA 0.437 59.496 59.018 0.068 0.000 1.723 170 C CB -1.429 26.337 27.740 0.044 0.000 1.778 170 C HN 0.880 nan 8.230 nan 0.000 0.572 171 G N 0.938 109.771 108.800 0.055 0.000 2.740 171 G HA2 -0.164 3.797 3.960 0.001 0.000 0.250 171 G HA3 -0.164 3.797 3.960 0.001 0.000 0.250 171 G C -0.735 174.179 174.900 0.023 0.000 1.358 171 G CA 0.103 45.224 45.100 0.035 0.000 0.897 171 G HN 0.477 nan 8.290 nan 0.000 0.567 172 I N -0.744 119.835 120.570 0.015 0.000 2.741 172 I HA 0.313 4.483 4.170 0.001 0.000 0.288 172 I C -0.170 175.951 176.117 0.006 0.000 1.482 172 I CA -0.620 60.686 61.300 0.011 0.000 1.050 172 I CB 1.596 39.604 38.000 0.014 0.000 1.388 172 I HN 0.838 nan 8.210 nan 0.000 0.428 187 I N -0.921 119.680 120.570 0.052 0.000 3.108 187 I HA 0.710 4.881 4.170 0.001 0.000 0.312 187 I C -2.379 173.779 176.117 0.068 0.000 1.095 187 I CA -2.625 58.712 61.300 0.061 0.000 1.000 187 I CB 1.327 39.371 38.000 0.074 0.000 1.229 187 I HN 0.284 nan 8.210 nan 0.000 0.454 188 P HA 0.111 nan 4.420 nan 0.000 0.271 188 P C 0.915 178.282 177.300 0.111 0.000 1.216 188 P CA -0.560 62.589 63.100 0.082 0.000 0.771 188 P CB 1.105 32.855 31.700 0.084 0.000 0.864 189 V N -0.855 119.119 119.914 0.100 0.000 2.759 189 V HA -0.144 3.977 4.120 0.001 0.000 0.256 189 V C 1.119 177.333 176.094 0.201 0.000 1.080 189 V CA 1.718 64.098 62.300 0.134 0.000 1.101 189 V CB -0.729 31.149 31.823 0.092 0.000 0.698 189 V HN 0.369 nan 8.190 nan 0.000 0.477 190 D N 0.921 121.411 120.400 0.149 0.000 2.349 190 D HA 0.301 4.942 4.640 0.001 0.000 0.215 190 D C 1.157 177.659 176.300 0.337 0.000 1.016 190 D CA 0.878 54.965 54.000 0.144 0.000 0.870 190 D CB 0.472 41.283 40.800 0.018 0.000 0.917 190 D HN 0.682 nan 8.370 nan 0.000 0.524 191 A N 0.665 123.661 122.820 0.294 0.000 2.346 191 A HA 0.155 4.476 4.320 0.001 0.000 0.252 191 A C 0.590 178.352 177.584 0.297 0.000 1.089 191 A CA -0.020 52.180 52.037 0.271 0.000 0.797 191 A CB 0.342 19.448 19.000 0.178 0.000 1.047 191 A HN 0.236 nan 8.150 nan 0.000 0.494 192 D N -1.847 118.685 120.400 0.220 0.000 2.981 192 D HA -0.153 4.488 4.640 0.001 0.000 0.223 192 D C -0.814 175.428 176.300 -0.098 0.000 1.151 192 D CA 1.382 55.436 54.000 0.091 0.000 0.827 192 D CB -1.658 39.145 40.800 0.006 0.000 1.101 192 D HN 0.377 nan 8.370 nan 0.000 0.426 193 F N 0.071 120.031 119.950 0.017 0.000 2.508 193 F HA 0.647 5.174 4.527 0.001 0.000 0.325 193 F C 0.332 176.038 175.800 -0.158 0.000 1.090 193 F CA -0.929 57.007 58.000 -0.106 0.000 0.945 193 F CB 1.821 40.734 39.000 -0.145 0.000 1.156 193 F HN -0.110 nan 8.300 nan 0.000 0.463 194 L N 3.710 124.880 121.223 -0.089 0.000 2.436 194 L HA 0.558 4.899 4.340 0.001 0.000 0.268 194 L C -1.904 174.824 176.870 -0.236 0.000 0.974 194 L CA -0.492 54.316 54.840 -0.054 0.000 0.826 194 L CB 1.306 43.410 42.059 0.075 0.000 1.291 194 L HN 0.477 nan 8.230 nan 0.000 0.406 195 Y N 4.032 124.406 120.300 0.122 0.000 2.342 195 Y HA 0.664 5.215 4.550 0.001 0.000 0.338 195 Y C 0.419 176.248 175.900 -0.119 0.000 0.965 195 Y CA -0.798 57.261 58.100 -0.070 0.000 1.159 195 Y CB 1.706 40.005 38.460 -0.267 0.000 1.157 195 Y HN 0.634 nan 8.280 nan 0.000 0.486 196 A N 4.545 127.382 122.820 0.029 0.000 2.582 196 A HA 0.482 4.803 4.320 0.001 0.000 0.336 196 A C -1.246 176.334 177.584 -0.007 0.000 1.445 196 A CA -0.529 51.571 52.037 0.105 0.000 0.997 196 A CB -0.755 18.403 19.000 0.262 0.000 1.148 196 A HN 0.709 nan 8.150 nan 0.000 0.514 197 Y N 1.389 121.676 120.300 -0.021 0.000 2.319 197 Y HA 0.171 4.722 4.550 0.001 0.000 0.328 197 Y C 1.943 177.428 175.900 -0.691 0.000 1.133 197 Y CA 0.649 58.624 58.100 -0.208 0.000 1.265 197 Y CB 1.262 39.646 38.460 -0.126 0.000 1.218 197 Y HN 0.799 nan 8.280 nan 0.000 0.508 198 S N 0.128 115.340 115.700 -0.815 0.000 2.419 198 S HA -0.053 4.418 4.470 0.001 0.000 0.233 198 S C 0.535 174.843 174.600 -0.488 0.000 1.016 198 S CA 1.142 58.596 58.200 -1.244 0.000 0.974 198 S CB -0.336 62.528 63.200 -0.559 0.000 0.786 198 S HN 0.651 nan 8.310 nan 0.000 0.492 199 T N 1.200 115.614 114.554 -0.233 0.000 2.901 199 T HA 0.761 5.112 4.350 0.001 0.000 0.293 199 T C -0.245 174.395 174.700 -0.100 0.000 1.084 199 T CA -0.369 61.660 62.100 -0.118 0.000 1.008 199 T CB 1.662 70.501 68.868 -0.048 0.000 1.170 199 T HN 0.446 nan 8.240 nan 0.000 0.509 200 A N 2.772 125.523 122.820 -0.115 0.000 2.466 200 A HA 0.473 4.794 4.320 0.001 0.000 0.238 200 A C -2.191 175.404 177.584 0.018 0.000 1.074 200 A CA -0.991 50.988 52.037 -0.096 0.000 0.774 200 A CB -0.720 18.143 19.000 -0.228 0.000 1.015 200 A HN 0.573 nan 8.150 nan 0.000 0.498 201 P HA 0.139 nan 4.420 nan 0.000 0.261 201 P C 0.832 178.180 177.300 0.080 0.000 1.183 201 P CA 1.646 64.709 63.100 -0.062 0.000 0.761 201 P CB 0.537 32.167 31.700 -0.116 0.000 0.785 202 G N 1.777 110.570 108.800 -0.012 0.000 2.194 202 G HA2 -0.222 3.738 3.960 0.001 0.000 0.236 202 G HA3 -0.222 3.738 3.960 0.001 0.000 0.236 202 G C -0.367 174.417 174.900 -0.194 0.000 0.987 202 G CA -0.340 44.694 45.100 -0.109 0.000 0.635 202 G HN 0.466 nan 8.290 nan 0.000 0.520 203 Y N -0.811 119.461 120.300 -0.048 0.000 2.534 203 Y HA 0.681 5.232 4.550 0.002 0.000 0.329 203 Y C 0.549 176.444 175.900 -0.007 0.000 1.154 203 Y CA -1.310 56.789 58.100 -0.002 0.000 1.192 203 Y CB 0.779 39.248 38.460 0.015 0.000 1.275 203 Y HN 0.174 nan 8.280 nan 0.000 0.491 204 Y N 0.560 120.899 120.300 0.065 0.000 2.379 204 Y HA 0.292 4.842 4.550 0.001 0.000 0.337 204 Y C 0.139 175.956 175.900 -0.139 0.000 1.238 204 Y CA 0.185 58.216 58.100 -0.115 0.000 1.405 204 Y CB 0.867 39.181 38.460 -0.244 0.000 1.310 204 Y HN 0.444 nan 8.280 nan 0.000 0.569 205 S N 5.183 120.401 115.700 -0.803 0.000 2.498 205 S HA 0.358 4.829 4.470 0.001 0.000 0.317 205 S C -1.531 172.638 174.600 -0.718 0.000 1.090 205 S CA -0.628 57.261 58.200 -0.518 0.000 1.089 205 S CB 0.069 63.051 63.200 -0.363 0.000 0.997 205 S HN 0.616 nan 8.310 nan 0.000 0.470 206 W N 3.847 124.827 121.300 -0.534 0.000 2.272 206 W HA 0.542 5.203 4.660 0.002 0.000 0.318 206 W C 0.843 176.950 176.519 -0.687 0.000 1.255 206 W CA -0.500 56.421 57.345 -0.707 0.000 1.200 206 W CB 0.576 29.093 29.460 -1.571 0.000 1.170 206 W HN 0.493 nan 8.180 nan 0.000 0.549 207 R N 2.811 123.246 120.500 -0.108 0.000 2.750 207 R HA 0.338 4.679 4.340 0.001 0.000 0.281 207 R C -1.058 175.352 176.300 0.184 0.000 0.972 207 R CA -0.763 55.341 56.100 0.006 0.000 0.912 207 R CB 1.326 31.619 30.300 -0.011 0.000 1.187 207 R HN 0.497 nan 8.270 nan 0.000 0.464 208 N N 1.033 119.888 118.700 0.259 0.000 2.354 208 N HA 0.124 4.865 4.740 0.001 0.000 0.287 208 N C -0.269 175.365 175.510 0.206 0.000 1.016 208 N CA -0.285 52.952 53.050 0.312 0.000 0.871 208 N CB 2.148 40.898 38.487 0.438 0.000 1.299 208 N HN 0.581 nan 8.380 nan 0.000 0.482 209 S N 2.879 118.682 115.700 0.172 0.000 2.419 209 S HA -0.081 4.390 4.470 0.001 0.000 0.233 209 S C 1.279 175.943 174.600 0.107 0.000 1.016 209 S CA 1.224 59.498 58.200 0.122 0.000 0.974 209 S CB 0.258 63.522 63.200 0.107 0.000 0.786 209 S HN 0.613 nan 8.310 nan 0.000 0.492 210 K N 0.917 121.388 120.400 0.117 0.000 2.121 210 K HA 0.111 4.431 4.320 0.001 0.000 0.203 210 K C 0.963 177.626 176.600 0.105 0.000 1.041 210 K CA 0.922 57.267 56.287 0.096 0.000 0.969 210 K CB 0.081 32.630 32.500 0.082 0.000 0.799 210 K HN 0.160 nan 8.250 nan 0.000 0.456 211 D N 0.500 120.986 120.400 0.143 0.000 2.339 211 D HA 0.111 4.751 4.640 0.001 0.000 0.217 211 D C 0.820 177.217 176.300 0.161 0.000 1.050 211 D CA 0.614 54.705 54.000 0.152 0.000 0.856 211 D CB 0.530 41.445 40.800 0.191 0.000 0.922 211 D HN 0.315 nan 8.370 nan 0.000 0.518 212 G N 1.675 110.566 108.800 0.152 0.000 2.741 212 G HA2 -0.241 3.720 3.960 0.001 0.000 0.222 212 G HA3 -0.241 3.720 3.960 0.001 0.000 0.222 212 G C 0.092 175.103 174.900 0.184 0.000 1.364 212 G CA -0.193 44.989 45.100 0.137 0.000 0.866 212 G HN 0.414 nan 8.290 nan 0.000 0.555 213 S N -0.282 115.504 115.700 0.142 0.000 2.562 213 S HA 0.281 4.752 4.470 0.001 0.000 0.281 213 S C 1.290 176.015 174.600 0.209 0.000 1.333 213 S CA 0.759 59.045 58.200 0.144 0.000 1.052 213 S CB 0.615 63.878 63.200 0.104 0.000 0.884 213 S HN 0.900 nan 8.310 nan 0.000 0.506 214 W N 1.904 123.135 121.300 -0.115 0.000 2.304 214 W HA -0.146 4.514 4.660 0.001 0.000 0.315 214 W C 2.016 178.344 176.519 -0.318 0.000 1.233 214 W CA 0.614 57.614 57.345 -0.576 0.000 1.261 214 W CB -1.621 27.324 29.460 -0.859 0.000 1.150 214 W HN 0.895 nan 8.180 nan 0.000 0.494 215 F N 0.561 120.525 119.950 0.023 0.000 2.098 215 F HA -0.127 4.400 4.527 0.001 0.000 0.294 215 F C 2.122 177.958 175.800 0.060 0.000 1.107 215 F CA 1.426 59.449 58.000 0.037 0.000 1.234 215 F CB -0.760 38.267 39.000 0.046 0.000 1.002 215 F HN -0.336 nan 8.300 nan 0.000 0.472 216 I N 0.724 121.253 120.570 -0.069 0.000 2.394 216 I HA -0.263 3.907 4.170 0.001 0.000 0.251 216 I C 2.395 178.457 176.117 -0.091 0.000 1.136 216 I CA 1.318 62.519 61.300 -0.164 0.000 1.425 216 I CB -1.590 36.408 38.000 -0.003 0.000 1.079 216 I HN 0.387 nan 8.210 nan 0.000 0.425 217 Q N 0.936 120.739 119.800 0.006 0.000 2.045 217 Q HA -0.212 4.129 4.340 0.001 0.000 0.206 217 Q C 2.311 178.342 176.000 0.052 0.000 0.991 217 Q CA 2.694 58.536 55.803 0.064 0.000 0.851 217 Q CB 0.098 28.932 28.738 0.159 0.000 0.911 217 Q HN 0.375 nan 8.270 nan 0.000 0.418 218 S N 0.526 116.249 115.700 0.039 0.000 2.406 218 S HA -0.099 4.372 4.470 0.001 0.000 0.228 218 S C 1.717 176.310 174.600 -0.013 0.000 1.020 218 S CA 0.887 59.131 58.200 0.074 0.000 0.965 218 S CB -0.252 63.025 63.200 0.128 0.000 0.798 218 S HN 0.424 nan 8.310 nan 0.000 0.488 219 L N 1.431 122.553 121.223 -0.168 0.000 2.027 219 L HA -0.051 4.290 4.340 0.001 0.000 0.206 219 L C 2.273 179.095 176.870 -0.080 0.000 1.074 219 L CA 1.723 56.454 54.840 -0.183 0.000 0.745 219 L CB -1.108 40.690 42.059 -0.435 0.000 0.898 219 L HN 0.278 nan 8.230 nan 0.000 0.433 220 C N -0.011 119.238 119.300 -0.085 0.000 2.413 220 C HA -0.162 4.299 4.460 0.001 0.000 0.277 220 C C 3.034 177.990 174.990 -0.056 0.000 1.228 220 C CA 0.848 59.818 59.018 -0.080 0.000 1.731 220 C CB -1.598 26.114 27.740 -0.047 0.000 2.042 220 C HN 0.771 nan 8.230 nan 0.000 0.468 221 A N -0.398 122.414 122.820 -0.014 0.000 1.884 221 A HA -0.304 4.016 4.320 0.001 0.000 0.219 221 A C 2.048 179.644 177.584 0.020 0.000 1.197 221 A CA 2.591 54.631 52.037 0.006 0.000 0.637 221 A CB -0.662 18.366 19.000 0.046 0.000 0.827 221 A HN 0.525 nan 8.150 nan 0.000 0.450 222 M N -0.812 118.832 119.600 0.075 0.000 2.175 222 M HA 0.062 4.542 4.480 0.001 0.000 0.264 222 M C 1.950 178.377 176.300 0.211 0.000 1.063 222 M CA 1.140 56.559 55.300 0.198 0.000 1.119 222 M CB -0.477 32.252 32.600 0.214 0.000 1.377 222 M HN 0.415 nan 8.290 nan 0.000 0.415 223 L N -0.897 120.371 121.223 0.075 0.000 2.005 223 L HA -0.224 4.116 4.340 0.001 0.000 0.207 223 L C 2.506 179.340 176.870 -0.060 0.000 1.072 223 L CA 1.130 55.969 54.840 -0.002 0.000 0.744 223 L CB -0.743 41.184 42.059 -0.220 0.000 0.895 223 L HN 0.181 nan 8.230 nan 0.000 0.433 224 K N 0.084 120.421 120.400 -0.106 0.000 2.173 224 K HA -0.279 4.042 4.320 0.001 0.000 0.207 224 K C 2.011 178.530 176.600 -0.135 0.000 1.046 224 K CA 1.747 57.963 56.287 -0.118 0.000 0.929 224 K CB -0.034 32.405 32.500 -0.102 0.000 0.720 224 K HN 0.409 nan 8.250 nan 0.000 0.453 225 Q N -1.900 117.795 119.800 -0.176 0.000 2.391 225 Q HA -0.032 4.309 4.340 0.001 0.000 0.211 225 Q C 0.434 176.095 176.000 -0.565 0.000 0.908 225 Q CA 0.544 56.085 55.803 -0.438 0.000 0.920 225 Q CB 0.502 28.851 28.738 -0.650 0.000 1.056 225 Q HN 0.280 nan 8.270 nan 0.000 0.523 226 Y N -2.946 117.383 120.300 0.049 0.000 2.515 226 Y HA 0.380 4.931 4.550 0.001 0.000 0.267 226 Y C 1.510 177.507 175.900 0.163 0.000 1.058 226 Y CA 0.083 58.244 58.100 0.101 0.000 1.231 226 Y CB 0.077 38.614 38.460 0.128 0.000 1.350 226 Y HN 0.080 nan 8.280 nan 0.000 0.554 227 A N 0.926 123.902 122.820 0.261 0.000 2.042 227 A HA -0.244 4.076 4.320 0.001 0.000 0.222 227 A C 1.819 179.624 177.584 0.367 0.000 1.167 227 A CA 2.352 54.574 52.037 0.307 0.000 0.649 227 A CB -0.596 18.438 19.000 0.057 0.000 0.809 227 A HN 0.557 nan 8.150 nan 0.000 0.457 228 D N -1.404 119.110 120.400 0.190 0.000 2.340 228 D HA 0.006 4.647 4.640 0.001 0.000 0.220 228 D C 1.246 177.456 176.300 -0.150 0.000 1.039 228 D CA 0.739 54.752 54.000 0.020 0.000 0.866 228 D CB 0.046 40.784 40.800 -0.104 0.000 0.913 228 D HN 0.573 nan 8.370 nan 0.000 0.523 229 K N -0.055 120.457 120.400 0.187 0.000 2.469 229 K HA 0.278 4.599 4.320 0.001 0.000 0.228 229 K C 0.953 177.852 176.600 0.500 0.000 1.266 229 K CA -0.410 56.015 56.287 0.230 0.000 0.775 229 K CB 0.356 32.983 32.500 0.212 0.000 1.582 229 K HN -0.076 nan 8.250 nan 0.000 0.415 230 L N 2.624 124.112 121.223 0.441 0.000 2.482 230 L HA 0.080 4.420 4.340 0.001 0.000 0.273 230 L C 0.782 177.860 176.870 0.347 0.000 1.228 230 L CA -0.119 54.954 54.840 0.388 0.000 0.827 230 L CB 0.104 42.310 42.059 0.245 0.000 1.099 230 L HN 0.355 nan 8.230 nan 0.000 0.494 231 E N 0.623 120.875 120.200 0.087 0.000 2.343 231 E HA -0.039 4.312 4.350 0.001 0.000 0.269 231 E C 0.500 177.025 176.600 -0.125 0.000 1.047 231 E CA -0.343 55.785 56.400 -0.454 0.000 0.874 231 E CB 0.933 30.184 29.700 -0.749 0.000 1.033 231 E HN 0.418 nan 8.360 nan 0.000 0.409 232 F N 3.937 123.689 119.950 -0.330 0.000 2.115 232 F HA -0.287 4.241 4.527 0.002 0.000 0.300 232 F C 1.897 177.666 175.800 -0.052 0.000 1.092 232 F CA 1.522 59.448 58.000 -0.123 0.000 1.245 232 F CB -0.164 38.721 39.000 -0.192 0.000 0.995 232 F HN 0.476 nan 8.300 nan 0.000 0.481 233 M N -0.558 118.948 119.600 -0.157 0.000 2.108 233 M HA -0.241 4.239 4.480 0.001 0.000 0.261 233 M C 2.293 178.580 176.300 -0.022 0.000 1.066 233 M CA 1.735 56.930 55.300 -0.175 0.000 1.107 233 M CB -1.953 30.557 32.600 -0.149 0.000 1.356 233 M HN 0.349 nan 8.290 nan 0.000 0.406 234 H N -0.809 118.224 119.070 -0.062 0.000 2.428 234 H HA 0.031 4.589 4.556 0.002 0.000 0.296 234 H C 2.237 177.525 175.328 -0.067 0.000 1.062 234 H CA 0.722 56.736 56.048 -0.056 0.000 1.350 234 H CB 0.208 29.947 29.762 -0.038 0.000 1.403 234 H HN 0.286 nan 8.280 nan 0.000 0.533 235 I N 0.783 121.420 120.570 0.113 0.000 2.179 235 I HA -0.278 3.893 4.170 0.001 0.000 0.242 235 I C 2.058 178.204 176.117 0.049 0.000 1.088 235 I CA 1.139 62.504 61.300 0.109 0.000 1.357 235 I CB -0.194 37.991 38.000 0.309 0.000 1.051 235 I HN 0.243 nan 8.210 nan 0.000 0.409 236 L N 0.091 121.281 121.223 -0.054 0.000 2.131 236 L HA -0.197 4.144 4.340 0.001 0.000 0.210 236 L C 2.617 179.495 176.870 0.013 0.000 1.092 236 L CA 1.406 56.202 54.840 -0.073 0.000 0.759 236 L CB -1.038 40.861 42.059 -0.267 0.000 0.903 236 L HN 0.297 nan 8.230 nan 0.000 0.435 237 T N -0.733 113.828 114.554 0.012 0.000 2.684 237 T HA -0.163 4.188 4.350 0.001 0.000 0.267 237 T C 2.035 176.748 174.700 0.022 0.000 1.036 237 T CA 1.039 63.154 62.100 0.025 0.000 1.148 237 T CB -0.181 68.702 68.868 0.025 0.000 0.863 237 T HN 0.272 nan 8.240 nan 0.000 0.436 238 R N 0.688 121.187 120.500 -0.001 0.000 2.083 238 R HA -0.047 4.294 4.340 0.001 0.000 0.237 238 R C 2.573 178.916 176.300 0.071 0.000 1.137 238 R CA 0.955 57.055 56.100 0.001 0.000 0.951 238 R CB -1.356 28.907 30.300 -0.061 0.000 0.851 238 R HN 0.312 nan 8.270 nan 0.000 0.434 239 V N 2.536 122.505 119.914 0.092 0.000 2.278 239 V HA -0.321 3.800 4.120 0.001 0.000 0.251 239 V C 2.043 178.238 176.094 0.168 0.000 1.062 239 V CA 2.075 64.455 62.300 0.132 0.000 1.038 239 V CB -0.657 31.242 31.823 0.127 0.000 0.646 239 V HN 0.317 nan 8.190 nan 0.000 0.447 240 N N 0.066 118.853 118.700 0.146 0.000 2.018 240 N HA -0.226 4.515 4.740 0.001 0.000 0.196 240 N C 1.982 177.567 175.510 0.126 0.000 1.043 240 N CA 2.013 55.146 53.050 0.139 0.000 0.856 240 N CB -0.547 37.996 38.487 0.093 0.000 1.042 240 N HN 0.461 nan 8.380 nan 0.000 0.423 241 R N 1.231 121.786 120.500 0.092 0.000 2.105 241 R HA -0.078 4.263 4.340 0.001 0.000 0.239 241 R C 2.086 178.449 176.300 0.104 0.000 1.135 241 R CA 1.418 57.564 56.100 0.077 0.000 0.967 241 R CB -0.034 30.294 30.300 0.045 0.000 0.861 241 R HN 0.182 nan 8.270 nan 0.000 0.442 242 K N -0.196 120.285 120.400 0.134 0.000 2.002 242 K HA -0.119 4.201 4.320 0.001 0.000 0.209 242 K C 1.936 178.709 176.600 0.289 0.000 1.048 242 K CA 1.776 58.170 56.287 0.178 0.000 0.930 242 K CB -0.031 32.588 32.500 0.198 0.000 0.714 242 K HN 0.057 nan 8.250 nan 0.000 0.438 243 V N 1.137 121.232 119.914 0.303 0.000 2.295 243 V HA -0.256 3.865 4.120 0.001 0.000 0.246 243 V C 2.366 178.644 176.094 0.306 0.000 1.049 243 V CA 2.036 64.543 62.300 0.345 0.000 1.024 243 V CB -0.693 31.298 31.823 0.280 0.000 0.648 243 V HN 0.466 nan 8.190 nan 0.000 0.447 244 A N 0.463 123.405 122.820 0.203 0.000 1.933 244 A HA -0.214 4.106 4.320 0.001 0.000 0.218 244 A C 2.424 180.068 177.584 0.101 0.000 1.175 244 A CA 2.689 54.812 52.037 0.142 0.000 0.628 244 A CB -0.678 18.379 19.000 0.094 0.000 0.814 244 A HN 0.660 nan 8.150 nan 0.000 0.444 245 T N -3.615 110.988 114.554 0.082 0.000 3.046 245 T HA 0.133 4.484 4.350 0.001 0.000 0.242 245 T C 1.441 176.109 174.700 -0.052 0.000 1.018 245 T CA 0.796 62.905 62.100 0.015 0.000 1.131 245 T CB -0.187 68.684 68.868 0.005 0.000 0.904 245 T HN 0.486 nan 8.240 nan 0.000 0.459 246 E N 0.095 120.247 120.200 -0.079 0.000 2.481 246 E HA 0.234 4.585 4.350 0.001 0.000 0.195 246 E C -0.791 175.432 176.600 -0.628 0.000 1.047 246 E CA 0.194 56.400 56.400 -0.323 0.000 0.867 246 E CB 0.082 29.541 29.700 -0.403 0.000 0.858 246 E HN 0.493 nan 8.360 nan 0.000 0.513 247 F N 0.300 120.012 119.950 -0.397 0.000 2.563 247 F HA 0.396 4.924 4.527 0.001 0.000 0.316 247 F C -0.033 175.334 175.800 -0.721 0.000 1.076 247 F CA -0.922 56.574 58.000 -0.840 0.000 0.921 247 F CB 2.148 40.239 39.000 -1.515 0.000 1.209 247 F HN -0.255 nan 8.300 nan 0.000 0.462 248 E N 0.810 120.694 120.200 -0.527 0.000 2.375 248 E HA 0.468 4.819 4.350 0.001 0.000 0.280 248 E C -1.527 175.045 176.600 -0.047 0.000 0.972 248 E CA -0.744 55.549 56.400 -0.179 0.000 0.782 248 E CB 1.789 31.413 29.700 -0.127 0.000 1.229 248 E HN 0.592 nan 8.360 nan 0.000 0.439 249 S N 2.475 118.139 115.700 -0.060 0.000 2.652 249 S HA 0.582 5.053 4.470 0.001 0.000 0.270 249 S C -0.550 174.080 174.600 0.051 0.000 1.243 249 S CA -0.645 57.441 58.200 -0.190 0.000 0.999 249 S CB 0.694 63.246 63.200 -1.079 0.000 0.973 249 S HN 0.448 nan 8.310 nan 0.000 0.544 250 F N 1.148 121.117 119.950 0.032 0.000 2.553 250 F HA 0.648 5.175 4.527 0.001 0.000 0.335 250 F C -0.235 175.615 175.800 0.082 0.000 1.148 250 F CA -0.057 58.050 58.000 0.178 0.000 0.963 250 F CB 1.654 40.709 39.000 0.092 0.000 1.217 250 F HN 0.776 nan 8.300 nan 0.000 0.441 251 S N 4.426 119.883 115.700 -0.404 0.000 2.588 251 S HA 0.444 4.915 4.470 0.001 0.000 0.275 251 S C 0.437 174.685 174.600 -0.587 0.000 1.130 251 S CA -0.609 57.325 58.200 -0.444 0.000 0.855 251 S CB 0.887 64.080 63.200 -0.012 0.000 1.116 251 S HN 0.580 nan 8.310 nan 0.000 0.472 252 F N 0.681 120.512 119.950 -0.199 0.000 2.407 252 F HA 0.082 4.610 4.527 0.001 0.000 0.299 252 F C 1.344 177.092 175.800 -0.086 0.000 1.097 252 F CA 0.036 57.937 58.000 -0.166 0.000 1.422 252 F CB 0.199 39.170 39.000 -0.048 0.000 1.067 252 F HN 0.416 nan 8.300 nan 0.000 0.539 253 D N 1.072 121.548 120.400 0.127 0.000 2.365 253 D HA 0.224 4.865 4.640 0.001 0.000 0.237 253 D C 1.123 177.520 176.300 0.162 0.000 1.190 253 D CA 0.110 54.214 54.000 0.172 0.000 0.867 253 D CB 1.452 42.418 40.800 0.277 0.000 1.050 253 D HN 0.125 nan 8.370 nan 0.000 0.491 254 A N 3.444 126.324 122.820 0.100 0.000 2.042 254 A HA -0.213 4.108 4.320 0.001 0.000 0.222 254 A C 2.077 179.707 177.584 0.076 0.000 1.167 254 A CA 1.846 53.944 52.037 0.102 0.000 0.649 254 A CB -0.474 18.564 19.000 0.065 0.000 0.809 254 A HN 0.633 nan 8.150 nan 0.000 0.457 255 T N -0.811 113.756 114.554 0.021 0.000 2.652 255 T HA -0.130 4.221 4.350 0.001 0.000 0.267 255 T C 1.083 175.644 174.700 -0.232 0.000 1.039 255 T CA 1.709 63.707 62.100 -0.169 0.000 1.153 255 T CB -0.388 68.285 68.868 -0.326 0.000 0.863 255 T HN 0.509 nan 8.240 nan 0.000 0.428 256 F N -0.019 119.990 119.950 0.098 0.000 2.692 256 F HA 0.271 4.799 4.527 0.002 0.000 0.303 256 F C 0.791 176.715 175.800 0.206 0.000 1.114 256 F CA -0.539 57.575 58.000 0.190 0.000 1.361 256 F CB -0.127 38.981 39.000 0.181 0.000 1.063 256 F HN 0.167 nan 8.300 nan 0.000 0.550 257 H N 0.061 119.202 119.070 0.118 0.000 2.463 257 H HA 0.598 5.155 4.556 0.002 0.000 0.332 257 H C 0.629 175.949 175.328 -0.012 0.000 1.127 257 H CA -0.642 55.399 56.048 -0.011 0.000 1.238 257 H CB 1.407 31.110 29.762 -0.100 0.000 1.478 257 H HN 0.087 nan 8.280 nan 0.000 0.499 258 A N 2.928 125.332 122.820 -0.693 0.000 2.887 258 A HA -0.187 4.134 4.320 0.001 0.000 0.257 258 A C 0.088 177.562 177.584 -0.184 0.000 1.372 258 A CA 0.784 52.519 52.037 -0.504 0.000 0.879 258 A CB -2.164 16.514 19.000 -0.538 0.000 1.082 258 A HN 0.549 nan 8.150 nan 0.000 0.703 259 K N 0.340 120.665 120.400 -0.126 0.000 2.237 259 K HA 0.493 4.814 4.320 0.001 0.000 0.270 259 K C 0.462 177.104 176.600 0.070 0.000 1.015 259 K CA -0.047 56.260 56.287 0.033 0.000 0.949 259 K CB 0.651 33.306 32.500 0.259 0.000 0.976 259 K HN 0.369 nan 8.250 nan 0.000 0.472 260 K N 1.302 121.811 120.400 0.182 0.000 2.280 260 K HA 0.366 4.687 4.320 0.001 0.000 0.234 260 K C -0.378 176.416 176.600 0.322 0.000 1.028 260 K CA -0.700 55.728 56.287 0.235 0.000 0.882 260 K CB 1.600 34.179 32.500 0.132 0.000 1.194 260 K HN 0.687 nan 8.250 nan 0.000 0.458 261 Q N 0.532 120.531 119.800 0.332 0.000 2.352 261 Q HA 0.499 4.840 4.340 0.001 0.000 0.270 261 Q C -1.861 174.239 176.000 0.167 0.000 1.006 261 Q CA -0.710 55.245 55.803 0.254 0.000 0.880 261 Q CB 1.712 30.668 28.738 0.363 0.000 1.392 261 Q HN 0.474 nan 8.270 nan 0.000 0.401 262 I N 4.214 124.802 120.570 0.031 0.000 2.465 262 I HA 0.600 4.771 4.170 0.001 0.000 0.291 262 I C -2.650 173.458 176.117 -0.014 0.000 1.014 262 I CA -2.215 59.098 61.300 0.022 0.000 1.093 262 I CB 2.153 40.136 38.000 -0.028 0.000 1.267 262 I HN 0.616 nan 8.210 nan 0.000 0.431 263 P HA 0.207 nan 4.420 nan 0.000 0.275 263 P C -1.442 175.838 177.300 -0.033 0.000 1.266 263 P CA -0.500 62.555 63.100 -0.075 0.000 0.793 263 P CB 0.554 32.269 31.700 0.025 0.000 1.074 264 C N 2.308 121.594 119.300 -0.024 0.000 2.478 264 C HA 0.522 4.983 4.460 0.001 0.000 0.334 264 C C -0.526 174.555 174.990 0.152 0.000 1.106 264 C CA -0.619 58.429 59.018 0.051 0.000 1.363 264 C CB -1.511 26.236 27.740 0.011 0.000 1.941 264 C HN 0.393 nan 8.230 nan 0.000 0.436 265 I N 6.196 126.835 120.570 0.115 0.000 2.352 265 I HA 0.345 4.516 4.170 0.001 0.000 0.290 265 I C -0.185 176.029 176.117 0.161 0.000 1.036 265 I CA -0.000 61.372 61.300 0.120 0.000 1.336 265 I CB 1.118 39.148 38.000 0.049 0.000 1.407 265 I HN 0.319 nan 8.210 nan 0.000 0.497 266 V N 5.353 125.413 119.914 0.242 0.000 2.304 266 V HA 0.250 4.371 4.120 0.001 0.000 0.278 266 V C 0.016 176.286 176.094 0.292 0.000 1.018 266 V CA -0.355 62.116 62.300 0.286 0.000 0.814 266 V CB 1.240 33.311 31.823 0.413 0.000 1.021 266 V HN 0.774 nan 8.190 nan 0.000 0.440 267 S N 6.758 122.575 115.700 0.196 0.000 2.530 267 S HA 0.564 5.034 4.470 0.001 0.000 0.322 267 S C 0.300 175.004 174.600 0.174 0.000 1.085 267 S CA -0.781 57.520 58.200 0.169 0.000 1.096 267 S CB 0.759 64.020 63.200 0.102 0.000 0.988 267 S HN 0.646 nan 8.310 nan 0.000 0.466 268 M N 5.550 125.279 119.600 0.214 0.000 2.989 268 M HA 0.358 4.839 4.480 0.001 0.000 0.307 268 M C -0.727 175.688 176.300 0.191 0.000 1.224 268 M CA -0.128 55.289 55.300 0.195 0.000 0.984 268 M CB -1.090 31.646 32.600 0.227 0.000 1.264 268 M HN 0.385 nan 8.290 nan 0.000 0.525 269 L N 1.485 122.811 121.223 0.173 0.000 2.453 269 L HA 0.263 4.604 4.340 0.001 0.000 0.261 269 L C 1.433 178.389 176.870 0.143 0.000 1.179 269 L CA -0.031 54.936 54.840 0.211 0.000 0.813 269 L CB 1.087 43.290 42.059 0.240 0.000 1.110 269 L HN 0.465 nan 8.230 nan 0.000 0.466 270 T N -2.548 112.081 114.554 0.126 0.000 3.044 270 T HA 0.276 4.627 4.350 0.001 0.000 0.260 270 T C 0.358 174.931 174.700 -0.211 0.000 1.019 270 T CA -0.197 61.891 62.100 -0.021 0.000 0.921 270 T CB 0.289 69.158 68.868 0.002 0.000 1.053 270 T HN 0.456 nan 8.240 nan 0.000 0.533 271 K N 0.686 120.842 120.400 -0.406 0.000 2.495 271 K HA 0.494 4.815 4.320 0.001 0.000 0.268 271 K C -1.063 175.362 176.600 -0.293 0.000 1.008 271 K CA -0.868 55.090 56.287 -0.547 0.000 0.882 271 K CB 2.175 34.012 32.500 -1.105 0.000 1.443 271 K HN 0.095 nan 8.250 nan 0.000 0.447 272 E N 0.971 121.048 120.200 -0.205 0.000 2.373 272 E HA 0.146 4.497 4.350 0.001 0.000 0.267 272 E C -1.061 175.436 176.600 -0.172 0.000 1.032 272 E CA -0.314 55.975 56.400 -0.184 0.000 0.889 272 E CB 0.645 30.279 29.700 -0.110 0.000 0.984 272 E HN 0.117 nan 8.360 nan 0.000 0.425 273 L N 4.113 125.128 121.223 -0.347 0.000 2.343 273 L HA 0.354 4.695 4.340 0.001 0.000 0.278 273 L C -1.879 174.591 176.870 -0.666 0.000 0.996 273 L CA -0.423 54.241 54.840 -0.293 0.000 0.831 273 L CB 0.565 42.536 42.059 -0.147 0.000 1.232 273 L HN 0.404 nan 8.230 nan 0.000 0.413 274 Y N 4.567 124.675 120.300 -0.319 0.000 2.409 274 Y HA 0.390 4.941 4.550 0.001 0.000 0.343 274 Y C 0.125 175.793 175.900 -0.387 0.000 0.973 274 Y CA -0.455 57.418 58.100 -0.378 0.000 1.064 274 Y CB 1.482 39.628 38.460 -0.524 0.000 1.207 274 Y HN 0.481 nan 8.280 nan 0.000 0.452 275 F N 1.350 121.365 119.950 0.108 0.000 2.797 275 F HA 0.111 4.639 4.527 0.001 0.000 0.302 275 F C -0.024 175.842 175.800 0.110 0.000 1.130 275 F CA -0.676 57.371 58.000 0.079 0.000 1.387 275 F CB -0.505 38.533 39.000 0.065 0.000 1.107 275 F HN 0.436 nan 8.300 nan 0.000 0.577 276 Y N -2.005 118.385 120.300 0.150 0.000 2.633 276 Y HA 0.552 5.103 4.550 0.001 0.000 0.339 276 Y C 0.147 176.039 175.900 -0.014 0.000 1.045 276 Y CA -2.000 56.085 58.100 -0.026 0.000 1.098 276 Y CB 0.435 38.878 38.460 -0.029 0.000 1.296 276 Y HN 0.022 nan 8.280 nan 0.000 0.494 277 H N 0.000 119.147 119.070 0.128 0.000 2.539 277 H HA 0.000 4.557 4.556 0.001 0.000 0.296 277 H CA 0.000 56.053 56.048 0.008 0.000 1.023 277 H CB 0.000 29.777 29.762 0.025 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496