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 1jdn_1_A DATA FIRST_RESID 5 DATA SEQUENCE PQKIEVLVLL PQDDSYLFSL TRVRPAIEYA LRSVEGXXXX XXXLPPGTRF DATA SEQUENCE QVAYEDSDcG NRALFSLVDR VAAARGAKPD LILGPVcEYA AAPVARLASH DATA SEQUENCE WDLPMLSAGA LAAGFQHKDS EYSHLTRVAP AYAKMGEMML ALFRHHHWSR DATA SEQUENCE AALVYSDDKL ERNcYFTLEG VHEVFQEEGL HTSIYSFDET KDLDLEDIVR DATA SEQUENCE NIQASERVVI McASSDTIRS IMLVAHRHGM TSGDYAFFNI ELFNSSSYGD DATA SEQUENCE GSWKRGDKHD FEAKQAYSSL QTVTLLRTVK PEFEKFSMEV KSSVEKQGLN DATA SEQUENCE MEDYVNMFVE GFHDAILLYV LALHEVLRAG YSKKDGGKII QQTWNRTFEG DATA SEQUENCE IAGQVSIDAN GDRYGDFSVI AMTDVEAGTQ EVIGDYFGKE GRFEMRPNVK DATA SEQUENCE YPWGPLKLRI DENR 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.274 177.300 -0.043 0.000 1.155 5 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 5 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 6 Q N 2.090 121.860 119.800 -0.050 0.000 2.260 6 Q HA 0.520 4.860 4.340 0.001 0.000 0.238 6 Q C -0.131 175.822 176.000 -0.077 0.000 0.948 6 Q CA -0.663 55.107 55.803 -0.054 0.000 0.895 6 Q CB 1.239 29.948 28.738 -0.049 0.000 1.218 6 Q HN 0.384 nan 8.270 nan 0.000 0.470 7 K N 1.690 122.045 120.400 -0.075 0.000 2.118 7 K HA 0.450 4.771 4.320 0.001 0.000 0.254 7 K C -0.679 175.849 176.600 -0.120 0.000 0.961 7 K CA -0.899 55.323 56.287 -0.108 0.000 0.876 7 K CB 1.021 33.483 32.500 -0.062 0.000 1.077 7 K HN 0.360 nan 8.250 nan 0.000 0.440 8 I N 1.935 122.373 120.570 -0.221 0.000 2.371 8 I HA 0.152 4.322 4.170 0.001 0.000 0.290 8 I C -0.186 175.914 176.117 -0.028 0.000 1.028 8 I CA -0.134 61.062 61.300 -0.173 0.000 1.345 8 I CB 0.768 38.523 38.000 -0.409 0.000 1.407 8 I HN 0.814 nan 8.210 nan 0.000 0.501 9 E N 5.323 125.526 120.200 0.006 0.000 2.129 9 E HA 0.459 4.809 4.350 0.001 0.000 0.268 9 E C -0.910 175.694 176.600 0.007 0.000 0.900 9 E CA -0.501 55.912 56.400 0.023 0.000 0.755 9 E CB 1.642 31.340 29.700 -0.003 0.000 1.117 9 E HN 0.476 nan 8.360 nan 0.000 0.410 10 V N 3.416 123.335 119.914 0.010 0.000 2.581 10 V HA 0.560 4.680 4.120 0.001 0.000 0.303 10 V C -0.970 175.049 176.094 -0.125 0.000 1.041 10 V CA -0.843 61.414 62.300 -0.071 0.000 0.907 10 V CB 1.536 33.303 31.823 -0.094 0.000 0.994 10 V HN 0.654 nan 8.190 nan 0.000 0.442 11 L N 5.466 126.610 121.223 -0.131 0.000 2.287 11 L HA 0.607 4.948 4.340 0.001 0.000 0.287 11 L C -0.832 175.911 176.870 -0.212 0.000 1.022 11 L CA -0.619 54.136 54.840 -0.142 0.000 0.814 11 L CB 1.793 43.813 42.059 -0.066 0.000 1.217 11 L HN 0.679 nan 8.230 nan 0.000 0.420 12 V N 6.840 126.564 119.914 -0.317 0.000 2.311 12 V HA 0.290 4.411 4.120 0.001 0.000 0.275 12 V C 0.111 176.069 176.094 -0.227 0.000 1.022 12 V CA -0.349 61.730 62.300 -0.368 0.000 0.830 12 V CB 1.521 32.960 31.823 -0.640 0.000 1.012 12 V HN 0.557 nan 8.190 nan 0.000 0.452 13 L N 7.523 128.640 121.223 -0.177 0.000 2.287 13 L HA 0.572 4.912 4.340 0.001 0.000 0.280 13 L C -0.450 176.356 176.870 -0.106 0.000 1.055 13 L CA 0.162 54.938 54.840 -0.107 0.000 0.863 13 L CB 0.337 42.352 42.059 -0.074 0.000 1.245 13 L HN 0.401 nan 8.230 nan 0.000 0.432 14 L N 3.279 124.453 121.223 -0.082 0.000 2.359 14 L HA 0.634 4.975 4.340 0.001 0.000 0.256 14 L C -2.477 174.347 176.870 -0.076 0.000 1.026 14 L CA -2.246 52.566 54.840 -0.047 0.000 0.828 14 L CB 2.796 44.825 42.059 -0.050 0.000 1.406 14 L HN 0.201 nan 8.230 nan 0.000 0.413 15 P HA 0.019 nan 4.420 nan 0.000 0.268 15 P C -0.378 176.813 177.300 -0.182 0.000 1.205 15 P CA 0.021 62.936 63.100 -0.307 0.000 0.771 15 P CB 0.791 32.029 31.700 -0.771 0.000 0.858 16 Q N 1.847 121.569 119.800 -0.131 0.000 2.163 16 Q HA -0.055 4.286 4.340 0.001 0.000 0.198 16 Q C 0.243 176.221 176.000 -0.037 0.000 0.954 16 Q CA 1.044 56.812 55.803 -0.059 0.000 0.851 16 Q CB -0.626 28.094 28.738 -0.031 0.000 0.928 16 Q HN 0.363 nan 8.270 nan 0.000 0.459 17 D N 0.791 121.175 120.400 -0.026 0.000 2.349 17 D HA -0.044 4.596 4.640 0.001 0.000 0.266 17 D C -0.457 175.893 176.300 0.082 0.000 1.293 17 D CA 0.165 54.203 54.000 0.064 0.000 0.926 17 D CB 0.623 41.533 40.800 0.185 0.000 1.090 17 D HN 0.140 nan 8.370 nan 0.000 0.502 18 D N 1.095 121.517 120.400 0.036 0.000 2.384 18 D HA -0.148 4.493 4.640 0.001 0.000 0.222 18 D C 1.833 178.142 176.300 0.015 0.000 0.976 18 D CA 0.810 54.820 54.000 0.017 0.000 0.915 18 D CB 0.135 40.939 40.800 0.007 0.000 0.896 18 D HN 0.392 nan 8.370 nan 0.000 0.523 19 S N -0.700 115.017 115.700 0.029 0.000 2.474 19 S HA -0.146 4.325 4.470 0.001 0.000 0.235 19 S C 0.487 174.994 174.600 -0.155 0.000 0.997 19 S CA 0.136 58.298 58.200 -0.062 0.000 0.949 19 S CB -0.375 62.762 63.200 -0.105 0.000 0.766 19 S HN 0.150 nan 8.310 nan 0.000 0.517 20 Y N 1.091 121.251 120.300 -0.234 0.000 2.301 20 Y HA 0.443 4.994 4.550 0.001 0.000 0.325 20 Y C 1.303 176.983 175.900 -0.366 0.000 1.203 20 Y CA -0.905 56.929 58.100 -0.442 0.000 1.255 20 Y CB 0.676 38.578 38.460 -0.930 0.000 1.232 20 Y HN -0.048 nan 8.280 nan 0.000 0.501 21 L N 2.026 123.180 121.223 -0.115 0.000 2.376 21 L HA -0.119 4.221 4.340 0.001 0.000 0.219 21 L C 0.566 177.518 176.870 0.136 0.000 1.133 21 L CA 0.969 55.889 54.840 0.133 0.000 0.816 21 L CB -0.365 41.969 42.059 0.459 0.000 0.933 21 L HN 0.659 nan 8.230 nan 0.000 0.449 22 F N -1.354 118.547 119.950 -0.081 0.000 2.908 22 F HA 0.387 4.914 4.527 0.001 0.000 0.328 22 F C 0.899 176.684 175.800 -0.025 0.000 1.211 22 F CA -1.254 56.692 58.000 -0.091 0.000 1.291 22 F CB -0.888 37.829 39.000 -0.472 0.000 0.962 22 F HN -0.113 nan 8.300 nan 0.000 0.505 23 S N 0.076 115.705 115.700 -0.119 0.000 2.585 23 S HA 0.272 4.743 4.470 0.001 0.000 0.273 23 S C 1.175 175.776 174.600 0.000 0.000 1.339 23 S CA -0.680 57.459 58.200 -0.103 0.000 1.028 23 S CB 1.172 64.328 63.200 -0.074 0.000 0.906 23 S HN 0.566 nan 8.310 nan 0.000 0.528 24 L N 1.620 122.836 121.223 -0.011 0.000 2.051 24 L HA -0.179 4.161 4.340 0.001 0.000 0.214 24 L C 2.881 179.761 176.870 0.016 0.000 1.076 24 L CA 1.954 56.812 54.840 0.029 0.000 0.758 24 L CB -1.273 40.804 42.059 0.031 0.000 0.890 24 L HN 0.836 nan 8.230 nan 0.000 0.433 25 T N -0.578 113.975 114.554 -0.002 0.000 2.777 25 T HA -0.161 4.189 4.350 0.001 0.000 0.266 25 T C 1.744 176.465 174.700 0.034 0.000 1.040 25 T CA 1.487 63.584 62.100 -0.004 0.000 1.141 25 T CB -0.201 68.666 68.868 -0.001 0.000 0.868 25 T HN 0.492 nan 8.240 nan 0.000 0.444 26 R N 0.725 121.263 120.500 0.063 0.000 2.297 26 R HA 0.234 4.574 4.340 0.001 0.000 0.197 26 R C 1.676 178.067 176.300 0.153 0.000 0.943 26 R CA 0.353 56.517 56.100 0.107 0.000 1.038 26 R CB -0.268 30.096 30.300 0.106 0.000 0.957 26 R HN 0.239 nan 8.270 nan 0.000 0.484 27 V N 0.969 120.976 119.914 0.155 0.000 2.788 27 V HA 0.018 4.138 4.120 0.001 0.000 0.241 27 V C 2.467 178.679 176.094 0.197 0.000 1.083 27 V CA 0.822 63.255 62.300 0.222 0.000 1.103 27 V CB -0.304 31.648 31.823 0.216 0.000 0.800 27 V HN 0.238 nan 8.190 nan 0.000 0.476 28 R N 0.943 121.529 120.500 0.144 0.000 2.113 28 R HA -0.218 4.123 4.340 0.001 0.000 0.244 28 R C -0.268 176.110 176.300 0.129 0.000 1.142 28 R CA 2.424 58.614 56.100 0.150 0.000 0.953 28 R CB -1.361 28.869 30.300 -0.117 0.000 0.860 28 R HN 0.396 nan 8.270 nan 0.000 0.438 29 P HA -0.174 nan 4.420 nan 0.000 0.215 29 P C 0.841 178.242 177.300 0.168 0.000 1.157 29 P CA 2.260 65.406 63.100 0.077 0.000 0.874 29 P CB -0.120 31.588 31.700 0.013 0.000 0.790 30 A N -1.053 121.891 122.820 0.206 0.000 1.930 30 A HA -0.161 4.159 4.320 0.001 0.000 0.217 30 A C 2.234 180.107 177.584 0.482 0.000 1.175 30 A CA 1.366 53.664 52.037 0.436 0.000 0.627 30 A CB -1.575 17.773 19.000 0.580 0.000 0.815 30 A HN 0.115 nan 8.150 nan 0.000 0.443 31 I N -0.666 120.099 120.570 0.326 0.000 2.252 31 I HA -0.234 3.936 4.170 0.001 0.000 0.245 31 I C 2.470 178.683 176.117 0.160 0.000 1.102 31 I CA 1.496 62.926 61.300 0.216 0.000 1.385 31 I CB -0.366 37.731 38.000 0.163 0.000 1.064 31 I HN 0.428 nan 8.210 nan 0.000 0.414 32 E N -0.062 120.257 120.200 0.199 0.000 2.106 32 E HA -0.255 4.095 4.350 0.001 0.000 0.192 32 E C 2.048 178.755 176.600 0.179 0.000 0.984 32 E CA 1.087 57.575 56.400 0.147 0.000 0.806 32 E CB -0.148 29.626 29.700 0.123 0.000 0.750 32 E HN 0.498 nan 8.360 nan 0.000 0.458 33 Y N 0.892 121.283 120.300 0.151 0.000 2.207 33 Y HA -0.278 4.272 4.550 0.000 0.000 0.287 33 Y C 2.172 178.172 175.900 0.166 0.000 1.156 33 Y CA 1.461 59.692 58.100 0.218 0.000 1.182 33 Y CB -0.019 38.684 38.460 0.405 0.000 0.979 33 Y HN 0.026 nan 8.280 nan 0.000 0.521 34 A N -0.302 122.696 122.820 0.297 0.000 1.929 34 A HA -0.089 4.231 4.320 0.001 0.000 0.216 34 A C 1.995 179.520 177.584 -0.099 0.000 1.176 34 A CA 1.198 53.155 52.037 -0.133 0.000 0.628 34 A CB -0.790 17.861 19.000 -0.582 0.000 0.816 34 A HN 0.443 nan 8.150 nan 0.000 0.444 35 L N -0.053 121.113 121.223 -0.096 0.000 2.017 35 L HA -0.110 4.230 4.340 0.001 0.000 0.208 35 L C 2.536 179.386 176.870 -0.033 0.000 1.073 35 L CA 1.740 56.490 54.840 -0.151 0.000 0.745 35 L CB -1.361 40.608 42.059 -0.149 0.000 0.894 35 L HN 0.405 nan 8.230 nan 0.000 0.432 36 R N -0.422 120.067 120.500 -0.018 0.000 2.082 36 R HA -0.185 4.155 4.340 0.001 0.000 0.234 36 R C 2.471 178.755 176.300 -0.026 0.000 1.136 36 R CA 2.034 58.117 56.100 -0.027 0.000 0.935 36 R CB -0.442 29.807 30.300 -0.085 0.000 0.842 36 R HN 0.550 nan 8.270 nan 0.000 0.430 37 S N 0.141 115.815 115.700 -0.044 0.000 2.382 37 S HA -0.110 4.360 4.470 0.001 0.000 0.228 37 S C 2.135 176.758 174.600 0.038 0.000 1.027 37 S CA 1.444 59.643 58.200 -0.001 0.000 0.991 37 S CB -0.584 62.649 63.200 0.055 0.000 0.823 37 S HN 0.096 nan 8.310 nan 0.000 0.469 38 V N 1.947 121.885 119.914 0.040 0.000 2.407 38 V HA -0.071 4.050 4.120 0.001 0.000 0.248 38 V C 2.531 178.691 176.094 0.109 0.000 1.055 38 V CA 2.012 64.358 62.300 0.077 0.000 1.049 38 V CB -0.924 30.951 31.823 0.086 0.000 0.662 38 V HN 0.457 nan 8.190 nan 0.000 0.455 39 E N -0.097 120.166 120.200 0.104 0.000 2.526 39 E HA 0.261 4.611 4.350 0.001 0.000 0.198 39 E C 1.016 177.655 176.600 0.064 0.000 1.091 39 E CA 0.587 57.051 56.400 0.107 0.000 0.880 39 E CB -0.486 29.275 29.700 0.103 0.000 0.873 39 E HN 0.625 nan 8.360 nan 0.000 0.527 49 P HA 0.356 nan 4.420 nan 0.000 0.296 49 P C -1.833 175.412 177.300 -0.090 0.000 1.295 49 P CA -0.551 62.510 63.100 -0.065 0.000 0.754 49 P CB 0.074 31.732 31.700 -0.069 0.000 1.311 50 P HA 0.036 nan 4.420 nan 0.000 0.199 50 P C 0.571 177.835 177.300 -0.060 0.000 1.146 50 P CA 1.329 64.371 63.100 -0.096 0.000 0.905 50 P CB -0.252 31.388 31.700 -0.101 0.000 0.737 51 G N -1.943 106.822 108.800 -0.058 0.000 5.077 51 G HA2 0.242 4.202 3.960 0.001 0.000 0.230 51 G HA3 0.242 4.202 3.960 0.001 0.000 0.230 51 G C -0.501 174.372 174.900 -0.046 0.000 0.924 51 G CA 0.061 45.138 45.100 -0.038 0.000 0.770 51 G HN 0.358 nan 8.290 nan 0.000 0.512 52 T N -0.138 114.375 114.554 -0.068 0.000 2.943 52 T HA 0.673 5.023 4.350 0.001 0.000 0.284 52 T C 0.221 174.863 174.700 -0.096 0.000 1.015 52 T CA -0.594 61.448 62.100 -0.097 0.000 1.042 52 T CB 1.759 70.535 68.868 -0.153 0.000 1.055 52 T HN 0.386 nan 8.240 nan 0.000 0.500 53 R N 1.747 122.188 120.500 -0.099 0.000 2.797 53 R HA 0.653 4.994 4.340 0.001 0.000 0.251 53 R C -1.246 174.981 176.300 -0.121 0.000 1.107 53 R CA -0.655 55.425 56.100 -0.033 0.000 1.084 53 R CB 0.896 31.206 30.300 0.017 0.000 1.205 53 R HN 0.571 nan 8.270 nan 0.000 0.515 54 F N 0.131 120.098 119.950 0.029 0.000 2.507 54 F HA 0.325 4.852 4.527 0.001 0.000 0.327 54 F C -0.273 175.540 175.800 0.021 0.000 1.068 54 F CA -0.385 57.632 58.000 0.029 0.000 0.965 54 F CB 2.175 41.196 39.000 0.035 0.000 1.192 54 F HN 0.388 nan 8.300 nan 0.000 0.476 55 Q N 2.592 122.534 119.800 0.238 0.000 2.414 55 Q HA 0.503 4.844 4.340 0.001 0.000 0.256 55 Q C -1.863 174.199 176.000 0.103 0.000 0.974 55 Q CA -0.634 55.248 55.803 0.131 0.000 0.723 55 Q CB 1.565 30.343 28.738 0.067 0.000 1.281 55 Q HN 0.518 nan 8.270 nan 0.000 0.470 56 V N 1.082 121.047 119.914 0.084 0.000 2.417 56 V HA 1.045 5.166 4.120 0.001 0.000 0.291 56 V C -0.446 175.620 176.094 -0.047 0.000 1.024 56 V CA -0.557 61.718 62.300 -0.041 0.000 0.861 56 V CB 1.332 33.077 31.823 -0.131 0.000 0.985 56 V HN 0.773 nan 8.190 nan 0.000 0.436 57 A N 4.855 127.586 122.820 -0.149 0.000 2.271 57 A HA 0.803 5.123 4.320 0.001 0.000 0.317 57 A C -1.117 176.364 177.584 -0.171 0.000 1.245 57 A CA -0.510 51.499 52.037 -0.047 0.000 0.857 57 A CB 0.521 19.511 19.000 -0.018 0.000 1.175 57 A HN 0.892 nan 8.150 nan 0.000 0.512 58 Y N 2.066 122.349 120.300 -0.028 0.000 2.434 58 Y HA 0.397 4.947 4.550 0.001 0.000 0.341 58 Y C 0.435 176.314 175.900 -0.035 0.000 0.965 58 Y CA -0.436 57.637 58.100 -0.045 0.000 1.205 58 Y CB 0.888 39.320 38.460 -0.046 0.000 1.121 58 Y HN 0.555 nan 8.280 nan 0.000 0.507 59 E N 1.695 121.927 120.200 0.052 0.000 2.195 59 E HA 0.136 4.486 4.350 0.001 0.000 0.271 59 E C -1.104 175.504 176.600 0.014 0.000 0.923 59 E CA -0.950 55.472 56.400 0.036 0.000 0.790 59 E CB 2.070 31.781 29.700 0.019 0.000 1.155 59 E HN 0.564 nan 8.360 nan 0.000 0.402 60 D N 0.559 120.967 120.400 0.014 0.000 2.383 60 D HA -0.002 4.638 4.640 0.001 0.000 0.252 60 D C 0.818 177.103 176.300 -0.025 0.000 1.166 60 D CA 0.138 54.130 54.000 -0.013 0.000 0.879 60 D CB 0.787 41.583 40.800 -0.007 0.000 1.164 60 D HN 0.272 nan 8.370 nan 0.000 0.462 61 S N 2.467 118.133 115.700 -0.057 0.000 2.503 61 S HA -0.001 4.470 4.470 0.001 0.000 0.217 61 S C 0.985 175.534 174.600 -0.084 0.000 0.999 61 S CA 0.432 58.592 58.200 -0.067 0.000 0.914 61 S CB -0.039 63.120 63.200 -0.069 0.000 0.782 61 S HN 0.658 nan 8.310 nan 0.000 0.520 62 D N -0.020 120.318 120.400 -0.103 0.000 3.039 62 D HA -0.262 4.378 4.640 0.001 0.000 0.222 62 D C 0.372 176.595 176.300 -0.128 0.000 1.179 62 D CA 0.747 54.687 54.000 -0.101 0.000 0.880 62 D CB -2.408 38.369 40.800 -0.038 0.000 1.115 62 D HN 0.929 nan 8.370 nan 0.000 0.416 63 c N -1.864 116.637 118.600 -0.166 0.000 4.028 63 c HA 0.111 4.681 4.570 0.001 0.000 0.300 63 c C 1.138 175.229 174.090 0.001 0.000 1.399 63 c CA 1.559 57.827 56.329 -0.103 0.000 2.051 63 c CB -1.929 40.418 42.510 -0.273 0.000 1.318 63 c HN 1.130 nan 8.230 nan 0.000 0.696 64 G N 0.632 109.415 108.800 -0.028 0.000 2.619 64 G HA2 0.307 4.267 3.960 0.001 0.000 0.146 64 G HA3 0.307 4.267 3.960 0.001 0.000 0.146 64 G C 0.378 175.206 174.900 -0.121 0.000 1.192 64 G CA 0.473 45.561 45.100 -0.019 0.000 1.063 64 G HN 0.223 nan 8.290 nan 0.000 0.538 65 N N -0.204 118.364 118.700 -0.220 0.000 2.309 65 N HA -0.052 4.688 4.740 0.001 0.000 0.182 65 N C 2.099 177.093 175.510 -0.860 0.000 1.018 65 N CA 0.738 53.459 53.050 -0.548 0.000 0.876 65 N CB -0.137 37.977 38.487 -0.622 0.000 0.972 65 N HN 0.377 nan 8.380 nan 0.000 0.434 66 R N 1.364 121.600 120.500 -0.441 0.000 2.113 66 R HA -0.134 4.206 4.340 0.001 0.000 0.244 66 R C 2.066 178.276 176.300 -0.149 0.000 1.142 66 R CA 1.684 57.669 56.100 -0.192 0.000 0.953 66 R CB -0.643 29.646 30.300 -0.019 0.000 0.860 66 R HN 0.205 nan 8.270 nan 0.000 0.438 67 A N 0.603 123.335 122.820 -0.146 0.000 1.869 67 A HA -0.254 4.066 4.320 0.001 0.000 0.218 67 A C 2.108 179.658 177.584 -0.057 0.000 1.203 67 A CA 1.949 53.938 52.037 -0.080 0.000 0.638 67 A CB -1.017 17.936 19.000 -0.079 0.000 0.831 67 A HN 0.434 nan 8.150 nan 0.000 0.450 68 L N -0.920 120.222 121.223 -0.136 0.000 2.012 68 L HA -0.153 4.187 4.340 0.001 0.000 0.210 68 L C 2.365 179.320 176.870 0.142 0.000 1.073 68 L CA 2.071 56.887 54.840 -0.039 0.000 0.748 68 L CB -0.635 41.363 42.059 -0.101 0.000 0.891 68 L HN 0.490 nan 8.230 nan 0.000 0.431 69 F N -0.630 119.343 119.950 0.038 0.000 2.043 69 F HA -0.308 4.219 4.527 0.001 0.000 0.297 69 F C 2.546 178.375 175.800 0.048 0.000 1.121 69 F CA 0.982 59.006 58.000 0.041 0.000 1.199 69 F CB -0.794 38.225 39.000 0.031 0.000 0.968 69 F HN 0.125 nan 8.300 nan 0.000 0.478 70 S N 1.057 116.902 115.700 0.241 0.000 2.365 70 S HA -0.228 4.243 4.470 0.001 0.000 0.221 70 S C 2.027 176.709 174.600 0.136 0.000 1.037 70 S CA 1.235 59.522 58.200 0.146 0.000 1.060 70 S CB -0.845 62.410 63.200 0.092 0.000 0.974 70 S HN 0.289 nan 8.310 nan 0.000 0.427 71 L N 1.889 123.192 121.223 0.132 0.000 2.034 71 L HA -0.167 4.173 4.340 0.001 0.000 0.217 71 L C 2.223 179.232 176.870 0.233 0.000 1.077 71 L CA 1.997 56.936 54.840 0.165 0.000 0.769 71 L CB -1.020 41.137 42.059 0.163 0.000 0.890 71 L HN 0.226 nan 8.230 nan 0.000 0.435 72 V N 0.182 120.243 119.914 0.244 0.000 2.283 72 V HA -0.249 3.871 4.120 0.001 0.000 0.243 72 V C 2.386 178.589 176.094 0.182 0.000 1.039 72 V CA 1.948 64.411 62.300 0.272 0.000 1.016 72 V CB -0.503 31.469 31.823 0.247 0.000 0.650 72 V HN 0.418 nan 8.190 nan 0.000 0.449 73 D N -0.268 120.215 120.400 0.138 0.000 2.104 73 D HA -0.210 4.430 4.640 0.001 0.000 0.194 73 D C 2.284 178.623 176.300 0.065 0.000 0.994 73 D CA 1.453 55.502 54.000 0.082 0.000 0.830 73 D CB -0.279 40.560 40.800 0.065 0.000 0.959 73 D HN 0.197 nan 8.370 nan 0.000 0.452 74 R N 0.473 121.017 120.500 0.072 0.000 2.113 74 R HA -0.158 4.182 4.340 0.001 0.000 0.244 74 R C 2.319 178.630 176.300 0.018 0.000 1.142 74 R CA 1.169 57.296 56.100 0.045 0.000 0.953 74 R CB -0.584 29.747 30.300 0.053 0.000 0.860 74 R HN 0.050 nan 8.270 nan 0.000 0.438 75 V N -0.032 119.896 119.914 0.024 0.000 2.307 75 V HA -0.186 3.935 4.120 0.001 0.000 0.245 75 V C 2.268 178.332 176.094 -0.050 0.000 1.045 75 V CA 1.915 64.178 62.300 -0.060 0.000 1.024 75 V CB -0.708 31.030 31.823 -0.142 0.000 0.651 75 V HN 0.564 nan 8.190 nan 0.000 0.449 76 A N -0.093 122.733 122.820 0.011 0.000 1.933 76 A HA -0.077 4.243 4.320 0.001 0.000 0.218 76 A C 2.313 179.895 177.584 -0.003 0.000 1.175 76 A CA 1.933 53.977 52.037 0.011 0.000 0.628 76 A CB -0.658 18.368 19.000 0.043 0.000 0.814 76 A HN 0.578 nan 8.150 nan 0.000 0.444 77 A N -0.873 121.948 122.820 0.002 0.000 2.119 77 A HA 0.415 4.735 4.320 0.001 0.000 0.217 77 A C 1.803 179.379 177.584 -0.014 0.000 1.153 77 A CA 1.283 53.319 52.037 -0.002 0.000 0.692 77 A CB -0.441 18.562 19.000 0.006 0.000 0.799 77 A HN 1.064 nan 8.150 nan 0.000 0.458 78 A N -0.376 122.429 122.820 -0.026 0.000 2.708 78 A HA 0.463 4.784 4.320 0.001 0.000 0.293 78 A C 0.604 178.157 177.584 -0.052 0.000 1.303 78 A CA -0.410 51.605 52.037 -0.037 0.000 0.949 78 A CB -0.473 18.501 19.000 -0.043 0.000 1.121 78 A HN 0.443 nan 8.150 nan 0.000 0.542 79 R N -0.998 119.475 120.500 -0.045 0.000 3.188 79 R HA -0.221 4.120 4.340 0.001 0.000 0.247 79 R C 1.004 177.256 176.300 -0.080 0.000 0.918 79 R CA 0.542 56.612 56.100 -0.050 0.000 0.629 79 R CB -2.440 27.836 30.300 -0.040 0.000 1.087 79 R HN 1.651 nan 8.270 nan 0.000 0.462 80 G N -1.387 107.347 108.800 -0.110 0.000 2.153 80 G HA2 -0.299 3.661 3.960 0.001 0.000 0.252 80 G HA3 -0.299 3.661 3.960 0.001 0.000 0.252 80 G C 0.265 175.025 174.900 -0.233 0.000 0.994 80 G CA 0.200 45.188 45.100 -0.186 0.000 0.698 80 G HN 1.000 nan 8.290 nan 0.000 0.521 81 A N 0.194 122.907 122.820 -0.178 0.000 2.343 81 A HA 0.658 4.978 4.320 0.001 0.000 0.305 81 A C 0.520 177.989 177.584 -0.191 0.000 1.308 81 A CA -0.033 51.907 52.037 -0.161 0.000 0.949 81 A CB 0.306 19.247 19.000 -0.098 0.000 1.148 81 A HN 0.450 nan 8.150 nan 0.000 0.545 82 K N 4.080 124.335 120.400 -0.240 0.000 2.130 82 K HA 0.477 4.797 4.320 0.001 0.000 0.268 82 K C -2.327 174.218 176.600 -0.092 0.000 0.983 82 K CA -1.723 54.433 56.287 -0.218 0.000 0.893 82 K CB 1.072 33.361 32.500 -0.351 0.000 1.066 82 K HN 0.519 nan 8.250 nan 0.000 0.450 83 P HA -0.044 nan 4.420 nan 0.000 0.271 83 P C -0.568 176.726 177.300 -0.009 0.000 1.238 83 P CA 0.015 63.102 63.100 -0.021 0.000 0.794 83 P CB 0.628 32.320 31.700 -0.013 0.000 0.959 84 D N -0.940 119.451 120.400 -0.014 0.000 2.367 84 D HA 0.140 4.780 4.640 0.001 0.000 0.207 84 D C 0.299 176.571 176.300 -0.048 0.000 1.034 84 D CA 0.586 54.590 54.000 0.006 0.000 0.861 84 D CB 0.630 41.450 40.800 0.033 0.000 0.943 84 D HN 0.139 nan 8.370 nan 0.000 0.515 85 L N 1.244 122.396 121.223 -0.118 0.000 2.641 85 L HA 0.371 4.711 4.340 0.001 0.000 0.261 85 L C -1.938 174.845 176.870 -0.146 0.000 0.926 85 L CA -0.384 54.314 54.840 -0.237 0.000 0.917 85 L CB 2.239 43.931 42.059 -0.611 0.000 1.361 85 L HN -0.245 nan 8.230 nan 0.000 0.417 86 I N 5.232 125.747 120.570 -0.090 0.000 2.378 86 I HA 0.330 4.501 4.170 0.001 0.000 0.291 86 I C -0.871 175.209 176.117 -0.061 0.000 0.992 86 I CA -0.799 60.463 61.300 -0.063 0.000 1.154 86 I CB 1.894 39.890 38.000 -0.007 0.000 1.315 86 I HN 0.344 nan 8.210 nan 0.000 0.448 87 L N 6.029 127.193 121.223 -0.098 0.000 2.280 87 L HA 0.773 5.113 4.340 0.001 0.000 0.287 87 L C 0.491 177.300 176.870 -0.101 0.000 1.023 87 L CA 0.181 54.986 54.840 -0.060 0.000 0.819 87 L CB 0.598 42.552 42.059 -0.176 0.000 1.212 87 L HN 0.868 nan 8.230 nan 0.000 0.420 88 G N 4.758 113.603 108.800 0.075 0.000 2.685 88 G HA2 -0.109 3.852 3.960 0.001 0.000 0.387 88 G HA3 -0.109 3.852 3.960 0.001 0.000 0.387 88 G C -3.042 171.829 174.900 -0.049 0.000 1.324 88 G CA -1.057 44.060 45.100 0.028 0.000 0.878 88 G HN 0.404 nan 8.290 nan 0.000 0.527 89 P HA 0.480 nan 4.420 nan 0.000 0.277 89 P C 0.894 178.112 177.300 -0.136 0.000 1.276 89 P CA -0.109 62.940 63.100 -0.085 0.000 0.788 89 P CB 0.819 32.469 31.700 -0.084 0.000 1.114 90 V N -1.253 118.531 119.914 -0.216 0.000 2.806 90 V HA -0.005 4.116 4.120 0.001 0.000 0.239 90 V C 0.835 176.676 176.094 -0.422 0.000 1.113 90 V CA 0.790 62.801 62.300 -0.482 0.000 1.137 90 V CB -0.019 31.084 31.823 -1.200 0.000 0.865 90 V HN 0.562 nan 8.190 nan 0.000 0.482 91 c N 1.712 120.165 118.600 -0.245 0.000 2.665 91 c HA -0.007 4.563 4.570 0.001 0.000 0.416 91 c C 2.282 176.335 174.090 -0.061 0.000 1.305 91 c CA 0.539 56.833 56.329 -0.058 0.000 1.903 91 c CB 0.239 42.807 42.510 0.096 0.000 2.704 91 c HN 0.706 nan 8.230 nan 0.000 0.629 92 E N 0.909 121.077 120.200 -0.054 0.000 2.013 92 E HA -0.233 4.118 4.350 0.001 0.000 0.202 92 E C 0.995 177.505 176.600 -0.150 0.000 1.018 92 E CA 1.997 58.324 56.400 -0.122 0.000 0.834 92 E CB -0.242 29.192 29.700 -0.443 0.000 0.770 92 E HN 0.813 nan 8.360 nan 0.000 0.459 93 Y N -0.212 120.138 120.300 0.084 0.000 2.639 93 Y HA 0.029 4.579 4.550 0.001 0.000 0.297 93 Y C 1.907 177.820 175.900 0.021 0.000 1.151 93 Y CA 0.676 58.809 58.100 0.056 0.000 1.335 93 Y CB -0.250 38.230 38.460 0.033 0.000 0.994 93 Y HN 0.221 nan 8.280 nan 0.000 0.548 94 A N -0.495 122.379 122.820 0.090 0.000 1.924 94 A HA 0.227 4.548 4.320 0.001 0.000 0.211 94 A C 2.319 179.893 177.584 -0.017 0.000 1.198 94 A CA 0.957 53.001 52.037 0.012 0.000 0.657 94 A CB -0.784 18.208 19.000 -0.013 0.000 0.852 94 A HN 0.294 nan 8.150 nan 0.000 0.454 95 A N -0.103 122.693 122.820 -0.040 0.000 1.970 95 A HA 0.365 4.685 4.320 0.001 0.000 0.216 95 A C 2.386 179.948 177.584 -0.037 0.000 1.170 95 A CA 1.496 53.462 52.037 -0.118 0.000 0.645 95 A CB -0.803 18.007 19.000 -0.317 0.000 0.816 95 A HN 0.872 nan 8.150 nan 0.000 0.447 96 A N 1.056 123.975 122.820 0.165 0.000 1.851 96 A HA -0.100 4.221 4.320 0.001 0.000 0.216 96 A C 0.527 178.264 177.584 0.255 0.000 1.195 96 A CA 1.917 54.163 52.037 0.349 0.000 0.622 96 A CB -1.635 17.572 19.000 0.346 0.000 0.831 96 A HN 0.497 nan 8.150 nan 0.000 0.444 97 P HA -0.101 nan 4.420 nan 0.000 0.216 97 P C 1.657 178.969 177.300 0.021 0.000 1.153 97 P CA 1.625 64.764 63.100 0.066 0.000 0.848 97 P CB -0.299 31.417 31.700 0.026 0.000 0.787 98 V N 1.125 121.045 119.914 0.009 0.000 2.287 98 V HA -0.247 3.873 4.120 0.001 0.000 0.248 98 V C 2.899 178.998 176.094 0.008 0.000 1.053 98 V CA 2.426 64.721 62.300 -0.008 0.000 1.027 98 V CB -1.733 30.080 31.823 -0.017 0.000 0.646 98 V HN 0.123 nan 8.190 nan 0.000 0.447 99 A N -0.426 122.421 122.820 0.044 0.000 2.015 99 A HA -0.180 4.140 4.320 0.001 0.000 0.219 99 A C 2.354 180.030 177.584 0.154 0.000 1.163 99 A CA 1.409 53.508 52.037 0.104 0.000 0.646 99 A CB -0.427 18.630 19.000 0.095 0.000 0.806 99 A HN 0.523 nan 8.150 nan 0.000 0.448 100 R N -0.764 119.811 120.500 0.125 0.000 2.090 100 R HA 0.039 4.379 4.340 0.001 0.000 0.228 100 R C 1.972 178.205 176.300 -0.112 0.000 1.110 100 R CA 1.159 57.269 56.100 0.016 0.000 0.973 100 R CB -0.462 29.828 30.300 -0.017 0.000 0.869 100 R HN 0.484 nan 8.270 nan 0.000 0.440 101 L N 0.327 121.445 121.223 -0.174 0.000 2.056 101 L HA -0.118 4.223 4.340 0.001 0.000 0.207 101 L C 2.690 179.408 176.870 -0.254 0.000 1.078 101 L CA 1.073 55.679 54.840 -0.391 0.000 0.749 101 L CB -0.526 41.236 42.059 -0.493 0.000 0.901 101 L HN 0.209 nan 8.230 nan 0.000 0.433 102 A N -0.579 122.201 122.820 -0.067 0.000 1.892 102 A HA -0.249 4.071 4.320 0.001 0.000 0.218 102 A C 2.454 179.972 177.584 -0.111 0.000 1.188 102 A CA 2.347 54.404 52.037 0.034 0.000 0.631 102 A CB -0.753 18.305 19.000 0.097 0.000 0.822 102 A HN 0.417 nan 8.150 nan 0.000 0.447 103 S N -1.442 114.140 115.700 -0.197 0.000 2.399 103 S HA -0.171 4.299 4.470 0.001 0.000 0.231 103 S C 1.895 176.260 174.600 -0.392 0.000 1.022 103 S CA 1.571 59.445 58.200 -0.543 0.000 0.983 103 S CB -0.464 62.625 63.200 -0.185 0.000 0.803 103 S HN 0.847 nan 8.310 nan 0.000 0.480 104 H N -0.160 118.725 119.070 -0.309 0.000 2.333 104 H HA -0.004 4.552 4.556 0.001 0.000 0.302 104 H C 0.689 175.992 175.328 -0.041 0.000 1.075 104 H CA 1.291 57.195 56.048 -0.240 0.000 1.348 104 H CB -0.086 29.430 29.762 -0.411 0.000 1.393 104 H HN 0.368 nan 8.280 nan 0.000 0.509 105 W N 1.864 123.079 121.300 -0.140 0.000 3.364 105 W HA 0.230 4.890 4.660 0.001 0.000 0.397 105 W C 0.232 176.687 176.519 -0.107 0.000 1.107 105 W CA -0.106 57.142 57.345 -0.162 0.000 1.892 105 W CB -1.060 28.366 29.460 -0.056 0.000 1.027 105 W HN 0.308 nan 8.180 nan 0.000 0.761 106 D N 1.265 121.686 120.400 0.036 0.000 2.779 106 D HA -0.211 4.430 4.640 0.001 0.000 0.223 106 D C -0.323 176.112 176.300 0.225 0.000 1.227 106 D CA 0.942 55.002 54.000 0.101 0.000 0.653 106 D CB -0.950 39.928 40.800 0.130 0.000 0.973 106 D HN 0.160 nan 8.370 nan 0.000 0.402 107 L N 0.556 121.926 121.223 0.246 0.000 2.334 107 L HA 0.605 4.946 4.340 0.001 0.000 0.273 107 L C -2.015 175.015 176.870 0.266 0.000 1.013 107 L CA -1.915 53.062 54.840 0.229 0.000 0.816 107 L CB 2.137 44.318 42.059 0.202 0.000 1.278 107 L HN -0.054 nan 8.230 nan 0.000 0.431 108 P HA 0.246 nan 4.420 nan 0.000 0.297 108 P C -1.251 176.100 177.300 0.086 0.000 1.331 108 P CA -0.518 62.660 63.100 0.129 0.000 0.803 108 P CB 1.680 33.460 31.700 0.133 0.000 0.929 109 M N 4.875 124.536 119.600 0.102 0.000 2.167 109 M HA 0.407 4.887 4.480 0.001 0.000 0.333 109 M C -1.812 174.519 176.300 0.051 0.000 1.030 109 M CA -0.972 54.363 55.300 0.058 0.000 0.963 109 M CB 0.827 33.458 32.600 0.052 0.000 1.589 109 M HN 0.143 nan 8.290 nan 0.000 0.431 110 L N 3.788 125.037 121.223 0.042 0.000 2.333 110 L HA 0.618 4.959 4.340 0.001 0.000 0.280 110 L C -0.523 176.392 176.870 0.075 0.000 1.004 110 L CA 0.052 54.926 54.840 0.055 0.000 0.820 110 L CB 2.093 44.203 42.059 0.085 0.000 1.247 110 L HN 0.733 nan 8.230 nan 0.000 0.416 111 S N 1.260 116.943 115.700 -0.028 0.000 2.569 111 S HA 0.817 5.288 4.470 0.001 0.000 0.280 111 S C 0.230 174.640 174.600 -0.316 0.000 1.111 111 S CA 0.083 58.246 58.200 -0.063 0.000 0.887 111 S CB 1.836 64.954 63.200 -0.138 0.000 1.095 111 S HN 0.643 nan 8.310 nan 0.000 0.476 112 A N 2.205 124.661 122.820 -0.605 0.000 2.387 112 A HA 0.612 4.933 4.320 0.001 0.000 0.234 112 A C 0.885 178.278 177.584 -0.317 0.000 1.253 112 A CA 0.498 52.179 52.037 -0.593 0.000 0.894 112 A CB -0.586 17.856 19.000 -0.931 0.000 0.963 112 A HN 0.894 nan 8.150 nan 0.000 0.508 113 G N -2.499 106.109 108.800 -0.320 0.000 3.247 113 G HA2 0.512 4.473 3.960 0.001 0.000 0.163 113 G HA3 0.512 4.473 3.960 0.001 0.000 0.163 113 G C 0.728 175.384 174.900 -0.407 0.000 1.206 113 G CA -0.024 44.864 45.100 -0.353 0.000 0.918 113 G HN 1.429 nan 8.290 nan 0.000 0.625 114 A N -1.486 121.056 122.820 -0.464 0.000 2.783 114 A HA -0.132 4.189 4.320 0.001 0.000 0.292 114 A C 1.499 178.925 177.584 -0.264 0.000 1.495 114 A CA 1.114 52.762 52.037 -0.648 0.000 0.787 114 A CB -1.618 16.648 19.000 -1.223 0.000 1.017 114 A HN 0.744 nan 8.150 nan 0.000 0.516 115 L N -1.013 120.008 121.223 -0.336 0.000 2.275 115 L HA 0.142 4.482 4.340 0.001 0.000 0.215 115 L C 2.062 178.692 176.870 -0.400 0.000 1.119 115 L CA 1.536 56.050 54.840 -0.544 0.000 0.790 115 L CB -1.625 39.747 42.059 -1.144 0.000 0.919 115 L HN 0.898 nan 8.230 nan 0.000 0.443 116 A N -0.562 122.162 122.820 -0.161 0.000 2.586 116 A HA 0.249 4.569 4.320 0.001 0.000 0.231 116 A C 1.658 179.180 177.584 -0.103 0.000 1.055 116 A CA 0.635 52.593 52.037 -0.132 0.000 0.756 116 A CB 0.075 18.857 19.000 -0.364 0.000 0.988 116 A HN 0.370 nan 8.150 nan 0.000 0.509 117 A N 2.115 124.886 122.820 -0.081 0.000 2.066 117 A HA 0.185 4.505 4.320 0.001 0.000 0.218 117 A C 2.133 179.645 177.584 -0.120 0.000 1.157 117 A CA 1.788 53.780 52.037 -0.074 0.000 0.670 117 A CB -0.896 18.092 19.000 -0.020 0.000 0.804 117 A HN 1.429 nan 8.150 nan 0.000 0.453 118 G N -1.131 107.561 108.800 -0.180 0.000 2.448 118 G HA2 -0.159 3.802 3.960 0.001 0.000 0.219 118 G HA3 -0.159 3.802 3.960 0.001 0.000 0.219 118 G C 1.133 175.993 174.900 -0.067 0.000 1.127 118 G CA 0.647 45.700 45.100 -0.079 0.000 0.766 118 G HN 0.535 nan 8.290 nan 0.000 0.552 119 F N 1.023 120.887 119.950 -0.143 0.000 2.773 119 F HA 0.024 4.551 4.527 0.001 0.000 0.299 119 F C 2.581 178.251 175.800 -0.217 0.000 1.204 119 F CA 0.782 58.598 58.000 -0.306 0.000 1.454 119 F CB 0.229 38.974 39.000 -0.425 0.000 1.117 119 F HN 0.335 nan 8.300 nan 0.000 0.590 120 Q N -1.323 118.407 119.800 -0.116 0.000 2.282 120 Q HA 0.055 4.396 4.340 0.001 0.000 0.206 120 Q C -0.165 175.671 176.000 -0.274 0.000 0.878 120 Q CA 0.302 55.959 55.803 -0.243 0.000 0.944 120 Q CB -0.088 28.453 28.738 -0.329 0.000 1.100 120 Q HN 0.286 nan 8.270 nan 0.000 0.509 121 H N 1.720 120.867 119.070 0.128 0.000 2.818 121 H HA 0.287 4.843 4.556 0.001 0.000 0.269 121 H C -0.529 174.931 175.328 0.219 0.000 1.277 121 H CA -0.214 55.911 56.048 0.130 0.000 1.290 121 H CB 0.723 30.544 29.762 0.099 0.000 1.479 121 H HN 0.268 nan 8.280 nan 0.000 0.507 122 K N 1.488 122.044 120.400 0.259 0.000 2.675 122 K HA 0.065 4.385 4.320 0.001 0.000 0.213 122 K C 0.440 177.201 176.600 0.267 0.000 1.074 122 K CA -0.144 56.336 56.287 0.322 0.000 1.172 122 K CB 0.719 33.438 32.500 0.363 0.000 0.927 122 K HN 0.391 nan 8.250 nan 0.000 0.471 123 D N 0.688 121.206 120.400 0.197 0.000 2.350 123 D HA -0.110 4.530 4.640 0.001 0.000 0.216 123 D C 1.287 177.649 176.300 0.104 0.000 0.968 123 D CA 1.270 55.353 54.000 0.139 0.000 0.894 123 D CB 0.456 41.317 40.800 0.102 0.000 0.909 123 D HN 0.355 nan 8.370 nan 0.000 0.520 124 S N -0.234 115.524 115.700 0.096 0.000 6.388 124 S HA -0.106 4.365 4.470 0.001 0.000 0.104 124 S C 1.518 176.130 174.600 0.021 0.000 1.345 124 S CA 0.045 58.276 58.200 0.051 0.000 1.150 124 S CB -0.041 63.157 63.200 -0.003 0.000 1.828 124 S HN 0.119 nan 8.310 nan 0.000 0.600 125 E N 1.362 121.487 120.200 -0.125 0.000 2.284 125 E HA -0.179 4.172 4.350 0.001 0.000 0.200 125 E C 0.900 177.440 176.600 -0.099 0.000 1.008 125 E CA 1.555 57.819 56.400 -0.227 0.000 0.829 125 E CB -0.618 28.798 29.700 -0.473 0.000 0.744 125 E HN 0.840 nan 8.360 nan 0.000 0.491 126 Y N 0.774 121.166 120.300 0.154 0.000 2.612 126 Y HA 0.183 4.734 4.550 0.001 0.000 0.250 126 Y C 2.035 178.086 175.900 0.252 0.000 1.175 126 Y CA -0.247 57.968 58.100 0.192 0.000 1.205 126 Y CB 0.819 39.409 38.460 0.217 0.000 1.201 126 Y HN 0.171 nan 8.280 nan 0.000 0.532 127 S N -1.156 114.780 115.700 0.393 0.000 2.442 127 S HA -0.213 4.257 4.470 0.001 0.000 0.236 127 S C 0.680 175.475 174.600 0.325 0.000 1.007 127 S CA 1.303 59.732 58.200 0.382 0.000 0.965 127 S CB -0.447 62.932 63.200 0.299 0.000 0.773 127 S HN 0.458 nan 8.310 nan 0.000 0.504 128 H N 0.371 119.539 119.070 0.163 0.000 2.524 128 H HA 0.620 5.176 4.556 0.001 0.000 0.299 128 H C -0.464 174.953 175.328 0.147 0.000 1.074 128 H CA -0.608 55.502 56.048 0.104 0.000 1.115 128 H CB 0.068 29.874 29.762 0.073 0.000 1.522 128 H HN 0.357 nan 8.280 nan 0.000 0.543 129 L N 0.894 122.306 121.223 0.314 0.000 2.365 129 L HA 0.602 4.943 4.340 0.001 0.000 0.273 129 L C -0.295 176.738 176.870 0.271 0.000 1.000 129 L CA -0.488 54.472 54.840 0.199 0.000 0.819 129 L CB 1.992 44.084 42.059 0.054 0.000 1.284 129 L HN 0.116 nan 8.230 nan 0.000 0.418 130 T N 2.019 116.671 114.554 0.164 0.000 2.928 130 T HA 0.590 4.941 4.350 0.001 0.000 0.296 130 T C -0.554 174.114 174.700 -0.054 0.000 1.000 130 T CA -0.791 61.382 62.100 0.122 0.000 0.989 130 T CB 1.030 70.107 68.868 0.348 0.000 1.005 130 T HN 0.731 nan 8.240 nan 0.000 0.442 131 R N 3.364 123.763 120.500 -0.167 0.000 2.207 131 R HA 0.446 4.787 4.340 0.001 0.000 0.334 131 R C 0.899 177.086 176.300 -0.189 0.000 1.013 131 R CA -0.637 55.335 56.100 -0.212 0.000 0.858 131 R CB 1.440 31.583 30.300 -0.262 0.000 1.094 131 R HN 0.539 nan 8.270 nan 0.000 0.457 132 V N 2.092 121.900 119.914 -0.177 0.000 2.719 132 V HA -0.046 4.075 4.120 0.001 0.000 0.252 132 V C 0.979 176.956 176.094 -0.196 0.000 1.065 132 V CA 1.424 63.636 62.300 -0.147 0.000 1.086 132 V CB -0.046 31.699 31.823 -0.131 0.000 0.700 132 V HN 0.807 nan 8.190 nan 0.000 0.467 133 A N 1.187 123.858 122.820 -0.249 0.000 2.295 133 A HA 0.662 4.982 4.320 0.001 0.000 0.318 133 A C -2.519 174.941 177.584 -0.208 0.000 1.134 133 A CA -1.718 50.167 52.037 -0.254 0.000 0.827 133 A CB 0.375 19.178 19.000 -0.328 0.000 1.136 133 A HN 0.177 nan 8.150 nan 0.000 0.493 134 P HA 0.286 nan 4.420 nan 0.000 0.271 134 P C -0.115 177.146 177.300 -0.065 0.000 1.226 134 P CA 0.298 63.347 63.100 -0.085 0.000 0.765 134 P CB 0.860 32.549 31.700 -0.019 0.000 0.835 135 A N 3.932 126.700 122.820 -0.087 0.000 2.366 135 A HA 0.135 4.455 4.320 0.001 0.000 0.249 135 A C 1.136 178.729 177.584 0.014 0.000 1.084 135 A CA -0.283 51.682 52.037 -0.119 0.000 0.794 135 A CB -0.428 18.495 19.000 -0.128 0.000 1.034 135 A HN 0.614 nan 8.150 nan 0.000 0.491 136 Y N 0.952 121.257 120.300 0.009 0.000 2.062 136 Y HA -0.366 4.184 4.550 0.001 0.000 0.276 136 Y C 2.759 178.636 175.900 -0.038 0.000 1.189 136 Y CA 1.562 59.664 58.100 0.004 0.000 1.130 136 Y CB -0.415 38.048 38.460 0.005 0.000 0.959 136 Y HN 0.725 nan 8.280 nan 0.000 0.499 137 A N 0.282 123.176 122.820 0.123 0.000 1.997 137 A HA -0.263 4.057 4.320 0.001 0.000 0.221 137 A C 2.044 179.637 177.584 0.014 0.000 1.172 137 A CA 1.820 53.872 52.037 0.026 0.000 0.645 137 A CB -0.450 18.547 19.000 -0.004 0.000 0.813 137 A HN 0.260 nan 8.150 nan 0.000 0.454 138 K N -1.288 119.153 120.400 0.067 0.000 2.280 138 K HA -0.065 4.256 4.320 0.001 0.000 0.202 138 K C 1.679 178.329 176.600 0.084 0.000 1.047 138 K CA 1.377 57.748 56.287 0.140 0.000 0.942 138 K CB -0.491 32.150 32.500 0.236 0.000 0.739 138 K HN 0.582 nan 8.250 nan 0.000 0.457 139 M N 0.241 119.809 119.600 -0.053 0.000 2.200 139 M HA 0.017 4.497 4.480 0.001 0.000 0.265 139 M C 1.871 177.970 176.300 -0.336 0.000 1.066 139 M CA 1.530 56.657 55.300 -0.288 0.000 1.127 139 M CB -0.722 31.713 32.600 -0.276 0.000 1.379 139 M HN 0.126 nan 8.290 nan 0.000 0.420 140 G N -0.527 108.109 108.800 -0.273 0.000 2.422 140 G HA2 -0.187 3.773 3.960 0.001 0.000 0.218 140 G HA3 -0.187 3.773 3.960 0.001 0.000 0.218 140 G C 1.390 176.111 174.900 -0.297 0.000 1.146 140 G CA 0.865 45.748 45.100 -0.361 0.000 0.769 140 G HN 0.600 nan 8.290 nan 0.000 0.547 141 E N -0.392 119.702 120.200 -0.176 0.000 2.106 141 E HA -0.078 4.272 4.350 0.001 0.000 0.192 141 E C 2.363 178.754 176.600 -0.349 0.000 0.984 141 E CA 0.634 56.961 56.400 -0.121 0.000 0.806 141 E CB -0.184 29.552 29.700 0.059 0.000 0.750 141 E HN 0.358 nan 8.360 nan 0.000 0.458 142 M N 0.621 119.914 119.600 -0.511 0.000 2.064 142 M HA -0.131 4.349 4.480 0.001 0.000 0.260 142 M C 2.103 177.985 176.300 -0.698 0.000 1.073 142 M CA 1.461 56.155 55.300 -1.010 0.000 1.124 142 M CB -0.250 31.960 32.600 -0.650 0.000 1.326 142 M HN 0.111 nan 8.290 nan 0.000 0.410 143 M N 0.508 119.788 119.600 -0.533 0.000 2.106 143 M HA -0.229 4.252 4.480 0.001 0.000 0.259 143 M C 2.357 178.464 176.300 -0.323 0.000 1.068 143 M CA 1.566 56.588 55.300 -0.462 0.000 1.100 143 M CB -1.722 30.553 32.600 -0.543 0.000 1.351 143 M HN 0.422 nan 8.290 nan 0.000 0.404 144 L N -0.147 120.952 121.223 -0.207 0.000 2.083 144 L HA -0.182 4.158 4.340 0.001 0.000 0.209 144 L C 2.380 179.210 176.870 -0.068 0.000 1.083 144 L CA 1.479 56.323 54.840 0.006 0.000 0.752 144 L CB -0.359 41.728 42.059 0.045 0.000 0.899 144 L HN 0.276 nan 8.230 nan 0.000 0.433 145 A N -0.588 122.127 122.820 -0.175 0.000 1.968 145 A HA -0.185 4.135 4.320 0.001 0.000 0.217 145 A C 2.099 179.571 177.584 -0.186 0.000 1.169 145 A CA 1.473 53.449 52.037 -0.102 0.000 0.638 145 A CB -0.633 18.336 19.000 -0.051 0.000 0.812 145 A HN 0.451 nan 8.150 nan 0.000 0.446 146 L N -1.519 119.453 121.223 -0.419 0.000 2.027 146 L HA -0.045 4.295 4.340 0.001 0.000 0.206 146 L C 2.080 178.648 176.870 -0.503 0.000 1.074 146 L CA 1.931 56.285 54.840 -0.810 0.000 0.745 146 L CB -0.699 40.836 42.059 -0.874 0.000 0.898 146 L HN 0.317 nan 8.230 nan 0.000 0.433 147 F N 0.132 119.800 119.950 -0.469 0.000 2.216 147 F HA -0.093 4.434 4.527 0.001 0.000 0.300 147 F C 2.609 178.243 175.800 -0.277 0.000 1.085 147 F CA 1.033 58.840 58.000 -0.321 0.000 1.326 147 F CB -0.694 38.199 39.000 -0.177 0.000 1.027 147 F HN 0.080 nan 8.300 nan 0.000 0.497 148 R N -0.990 119.494 120.500 -0.027 0.000 2.092 148 R HA -0.166 4.175 4.340 0.001 0.000 0.231 148 R C 2.267 178.428 176.300 -0.232 0.000 1.119 148 R CA 1.295 57.352 56.100 -0.071 0.000 0.970 148 R CB -0.935 29.360 30.300 -0.008 0.000 0.864 148 R HN 0.395 nan 8.270 nan 0.000 0.440 149 H N 0.211 119.106 119.070 -0.292 0.000 2.357 149 H HA -0.097 4.459 4.556 0.001 0.000 0.301 149 H C 0.970 176.061 175.328 -0.396 0.000 1.082 149 H CA 1.454 57.340 56.048 -0.271 0.000 1.342 149 H CB 0.183 29.918 29.762 -0.044 0.000 1.389 149 H HN 0.197 nan 8.280 nan 0.000 0.511 150 H N 0.373 119.068 119.070 -0.626 0.000 2.539 150 H HA 0.085 4.641 4.556 0.001 0.000 0.267 150 H C 0.213 175.110 175.328 -0.717 0.000 0.982 150 H CA 0.535 56.029 56.048 -0.924 0.000 1.146 150 H CB -0.347 28.246 29.762 -1.949 0.000 1.382 150 H HN 0.482 nan 8.280 nan 0.000 0.577 151 H N -2.528 116.393 119.070 -0.248 0.000 2.861 151 H HA -0.202 4.355 4.556 0.001 0.000 0.289 151 H C -0.323 175.027 175.328 0.037 0.000 1.176 151 H CA 0.910 56.903 56.048 -0.092 0.000 1.146 151 H CB -1.712 28.008 29.762 -0.071 0.000 1.330 151 H HN 0.359 nan 8.280 nan 0.000 0.379 152 W N 0.762 122.009 121.300 -0.088 0.000 2.141 152 W HA 0.415 5.076 4.660 0.000 0.000 0.354 152 W C 1.396 177.862 176.519 -0.088 0.000 1.297 152 W CA 0.182 57.391 57.345 -0.227 0.000 1.380 152 W CB 0.483 29.511 29.460 -0.720 0.000 1.168 152 W HN 0.133 nan 8.180 nan 0.000 0.639 153 S N -1.099 114.700 115.700 0.166 0.000 2.702 153 S HA 0.325 4.796 4.470 0.001 0.000 0.257 153 S C -0.110 174.517 174.600 0.045 0.000 0.981 153 S CA -0.642 57.612 58.200 0.091 0.000 1.414 153 S CB 0.410 63.642 63.200 0.053 0.000 1.239 153 S HN 0.471 nan 8.310 nan 0.000 0.676 154 R N 0.644 121.179 120.500 0.059 0.000 2.771 154 R HA 0.921 5.261 4.340 0.001 0.000 0.274 154 R C -1.291 175.076 176.300 0.111 0.000 0.987 154 R CA -0.481 55.658 56.100 0.066 0.000 0.908 154 R CB 2.148 32.445 30.300 -0.005 0.000 1.213 154 R HN 0.338 nan 8.270 nan 0.000 0.468 155 A N 0.682 123.600 122.820 0.163 0.000 2.597 155 A HA 0.712 5.033 4.320 0.001 0.000 0.292 155 A C -1.825 175.861 177.584 0.171 0.000 1.057 155 A CA -0.609 51.541 52.037 0.189 0.000 0.674 155 A CB 1.664 20.931 19.000 0.444 0.000 1.278 155 A HN 0.750 nan 8.150 nan 0.000 0.416 156 A N 1.115 124.017 122.820 0.137 0.000 2.276 156 A HA 0.698 5.019 4.320 0.001 0.000 0.316 156 A C -0.664 177.014 177.584 0.155 0.000 1.229 156 A CA -0.338 51.804 52.037 0.176 0.000 0.851 156 A CB 0.118 19.176 19.000 0.096 0.000 1.165 156 A HN 0.901 nan 8.150 nan 0.000 0.513 157 L N 3.808 125.134 121.223 0.171 0.000 2.264 157 L HA 0.423 4.764 4.340 0.001 0.000 0.287 157 L C -0.829 176.120 176.870 0.131 0.000 1.039 157 L CA -0.661 54.260 54.840 0.135 0.000 0.829 157 L CB 1.163 43.278 42.059 0.093 0.000 1.211 157 L HN 0.402 nan 8.230 nan 0.000 0.427 158 V N 4.147 124.139 119.914 0.130 0.000 2.417 158 V HA 0.517 4.637 4.120 0.001 0.000 0.291 158 V C -0.720 175.494 176.094 0.199 0.000 1.024 158 V CA -0.629 61.743 62.300 0.119 0.000 0.861 158 V CB 1.196 33.087 31.823 0.112 0.000 0.985 158 V HN 0.603 nan 8.190 nan 0.000 0.436 159 Y N 1.788 122.206 120.300 0.197 0.000 2.552 159 Y HA 0.777 5.328 4.550 0.001 0.000 0.337 159 Y C -0.086 175.574 175.900 -0.400 0.000 1.094 159 Y CA -1.405 56.691 58.100 -0.008 0.000 1.028 159 Y CB 0.884 39.318 38.460 -0.043 0.000 1.321 159 Y HN 0.604 nan 8.280 nan 0.000 0.456 160 S N 0.738 116.233 115.700 -0.340 0.000 2.655 160 S HA 0.521 4.992 4.470 0.001 0.000 0.265 160 S C -0.912 173.583 174.600 -0.175 0.000 1.240 160 S CA -0.333 57.386 58.200 -0.801 0.000 0.986 160 S CB 1.473 64.328 63.200 -0.576 0.000 0.985 160 S HN 0.804 nan 8.310 nan 0.000 0.562 161 D N -0.715 119.577 120.400 -0.180 0.000 2.602 161 D HA 0.282 4.922 4.640 0.001 0.000 0.245 161 D C -0.072 176.192 176.300 -0.060 0.000 1.325 161 D CA -0.404 53.569 54.000 -0.046 0.000 0.952 161 D CB 1.774 42.588 40.800 0.023 0.000 1.317 161 D HN 0.408 nan 8.370 nan 0.000 0.577 162 D N 1.819 122.198 120.400 -0.035 0.000 2.108 162 D HA -0.146 4.495 4.640 0.001 0.000 0.190 162 D C 0.493 176.783 176.300 -0.016 0.000 0.995 162 D CA 1.242 55.238 54.000 -0.006 0.000 0.834 162 D CB 0.276 41.108 40.800 0.054 0.000 0.967 162 D HN 0.403 nan 8.370 nan 0.000 0.446 163 K N -1.297 119.079 120.400 -0.041 0.000 3.218 163 K HA -0.154 4.166 4.320 0.001 0.000 0.276 163 K C 0.196 176.807 176.600 0.017 0.000 1.173 163 K CA 0.386 56.649 56.287 -0.040 0.000 0.812 163 K CB -1.614 30.864 32.500 -0.037 0.000 1.275 163 K HN 0.314 nan 8.250 nan 0.000 0.504 164 L N -1.439 119.820 121.223 0.060 0.000 3.313 164 L HA 0.179 4.520 4.340 0.001 0.000 0.222 164 L C 1.485 178.474 176.870 0.198 0.000 1.519 164 L CA -0.705 54.204 54.840 0.115 0.000 2.125 164 L CB -0.237 41.879 42.059 0.096 0.000 2.091 164 L HN -0.162 nan 8.230 nan 0.000 0.708 165 E N 0.854 121.197 120.200 0.238 0.000 2.230 165 E HA 0.025 4.375 4.350 0.001 0.000 0.192 165 E C 0.012 176.867 176.600 0.424 0.000 0.987 165 E CA 0.199 56.805 56.400 0.345 0.000 0.841 165 E CB 0.180 30.105 29.700 0.376 0.000 0.783 165 E HN 0.233 nan 8.360 nan 0.000 0.481 166 R N 0.989 121.656 120.500 0.280 0.000 3.333 166 R HA -0.173 4.168 4.340 0.001 0.000 0.256 166 R C 0.705 177.203 176.300 0.329 0.000 1.010 166 R CA 0.449 56.664 56.100 0.192 0.000 0.680 166 R CB -1.771 28.509 30.300 -0.034 0.000 1.102 166 R HN 0.150 nan 8.270 nan 0.000 0.440 167 N N -0.207 118.717 118.700 0.373 0.000 2.069 167 N HA -0.177 4.564 4.740 0.001 0.000 0.191 167 N C 1.522 177.105 175.510 0.122 0.000 1.031 167 N CA 1.901 55.205 53.050 0.424 0.000 0.852 167 N CB -0.239 38.608 38.487 0.600 0.000 1.018 167 N HN 0.451 nan 8.380 nan 0.000 0.423 168 c N 0.349 119.001 118.600 0.087 0.000 2.446 168 c HA -0.101 4.470 4.570 0.001 0.000 0.277 168 c C 2.596 176.472 174.090 -0.357 0.000 1.275 168 c CA 0.013 56.307 56.329 -0.059 0.000 1.727 168 c CB -1.324 41.220 42.510 0.057 0.000 2.010 168 c HN 0.502 nan 8.230 nan 0.000 0.486 169 Y N 0.688 120.637 120.300 -0.585 0.000 2.081 169 Y HA -0.269 4.282 4.550 0.001 0.000 0.280 169 Y C 2.030 177.383 175.900 -0.911 0.000 1.163 169 Y CA 2.005 59.462 58.100 -1.073 0.000 1.135 169 Y CB -0.742 37.215 38.460 -0.838 0.000 0.970 169 Y HN 0.346 nan 8.280 nan 0.000 0.498 170 F N -0.136 119.488 119.950 -0.544 0.000 2.186 170 F HA -0.183 4.344 4.527 0.001 0.000 0.299 170 F C 2.429 177.761 175.800 -0.780 0.000 1.090 170 F CA 1.641 59.193 58.000 -0.747 0.000 1.307 170 F CB -0.826 37.593 39.000 -0.968 0.000 1.019 170 F HN -0.015 nan 8.300 nan 0.000 0.489 171 T N 1.012 115.250 114.554 -0.527 0.000 2.622 171 T HA -0.207 4.144 4.350 0.001 0.000 0.266 171 T C 2.125 176.637 174.700 -0.313 0.000 1.047 171 T CA 1.474 63.381 62.100 -0.321 0.000 1.159 171 T CB -0.636 68.098 68.868 -0.224 0.000 0.863 171 T HN 0.169 nan 8.240 nan 0.000 0.422 172 L N 0.645 121.656 121.223 -0.354 0.000 2.093 172 L HA -0.035 4.306 4.340 0.001 0.000 0.208 172 L C 2.878 179.574 176.870 -0.290 0.000 1.085 172 L CA 1.032 55.711 54.840 -0.268 0.000 0.755 172 L CB -0.518 41.503 42.059 -0.063 0.000 0.904 172 L HN 0.171 nan 8.230 nan 0.000 0.435 173 E N 0.371 120.275 120.200 -0.493 0.000 2.265 173 E HA -0.132 4.219 4.350 0.001 0.000 0.196 173 E C 2.097 178.522 176.600 -0.291 0.000 0.996 173 E CA 1.081 57.233 56.400 -0.414 0.000 0.832 173 E CB -0.179 29.037 29.700 -0.807 0.000 0.756 173 E HN 0.506 nan 8.360 nan 0.000 0.491 174 G N 0.745 109.378 108.800 -0.279 0.000 2.404 174 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 174 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 174 G C 1.822 176.565 174.900 -0.261 0.000 1.174 174 G CA 0.860 45.839 45.100 -0.202 0.000 0.780 174 G HN 0.198 nan 8.290 nan 0.000 0.537 175 V N 0.591 120.298 119.914 -0.345 0.000 2.287 175 V HA -0.253 3.867 4.120 0.001 0.000 0.248 175 V C 2.358 178.075 176.094 -0.628 0.000 1.053 175 V CA 2.364 64.311 62.300 -0.589 0.000 1.027 175 V CB -0.972 30.475 31.823 -0.626 0.000 0.646 175 V HN 0.661 nan 8.190 nan 0.000 0.447 176 H N 0.331 119.133 119.070 -0.447 0.000 2.251 176 H HA -0.285 4.271 4.556 0.001 0.000 0.294 176 H C 2.485 177.701 175.328 -0.188 0.000 1.078 176 H CA 2.112 58.004 56.048 -0.260 0.000 1.246 176 H CB 0.001 29.667 29.762 -0.161 0.000 1.358 176 H HN 0.496 nan 8.280 nan 0.000 0.488 177 E N -0.159 119.911 120.200 -0.217 0.000 2.187 177 E HA -0.170 4.180 4.350 0.001 0.000 0.199 177 E C 2.200 178.734 176.600 -0.110 0.000 1.004 177 E CA 1.463 57.720 56.400 -0.239 0.000 0.813 177 E CB 0.127 29.692 29.700 -0.224 0.000 0.736 177 E HN 0.388 nan 8.360 nan 0.000 0.468 178 V N -0.033 119.799 119.914 -0.136 0.000 2.407 178 V HA -0.161 3.959 4.120 0.001 0.000 0.245 178 V C 1.953 178.094 176.094 0.079 0.000 1.041 178 V CA 1.481 63.734 62.300 -0.079 0.000 1.040 178 V CB -0.594 31.122 31.823 -0.177 0.000 0.671 178 V HN 0.352 nan 8.190 nan 0.000 0.455 179 F N 0.388 120.298 119.950 -0.066 0.000 2.171 179 F HA -0.240 4.288 4.527 0.001 0.000 0.300 179 F C 2.747 178.545 175.800 -0.004 0.000 1.090 179 F CA 1.159 59.125 58.000 -0.056 0.000 1.293 179 F CB -0.151 38.803 39.000 -0.077 0.000 1.013 179 F HN 0.232 nan 8.300 nan 0.000 0.486 180 Q N 0.412 120.340 119.800 0.213 0.000 2.030 180 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 180 Q C 2.024 178.070 176.000 0.076 0.000 0.986 180 Q CA 1.597 57.474 55.803 0.122 0.000 0.843 180 Q CB -0.299 28.478 28.738 0.064 0.000 0.904 180 Q HN 0.354 nan 8.270 nan 0.000 0.420 181 E N 0.891 121.126 120.200 0.058 0.000 2.118 181 E HA -0.168 4.183 4.350 0.001 0.000 0.195 181 E C 1.610 178.241 176.600 0.052 0.000 0.992 181 E CA 0.944 57.369 56.400 0.042 0.000 0.804 181 E CB -0.144 29.573 29.700 0.028 0.000 0.741 181 E HN 0.369 nan 8.360 nan 0.000 0.458 182 E N -0.354 119.890 120.200 0.075 0.000 2.489 182 E HA 0.087 4.437 4.350 0.001 0.000 0.193 182 E C 1.070 177.698 176.600 0.047 0.000 1.057 182 E CA 0.592 57.030 56.400 0.063 0.000 0.866 182 E CB 0.287 30.034 29.700 0.079 0.000 0.916 182 E HN 0.393 nan 8.360 nan 0.000 0.500 183 G N 1.028 109.860 108.800 0.054 0.000 2.141 183 G HA2 -0.276 3.684 3.960 0.001 0.000 0.242 183 G HA3 -0.276 3.684 3.960 0.001 0.000 0.242 183 G C -0.012 174.910 174.900 0.036 0.000 0.982 183 G CA 0.083 45.210 45.100 0.045 0.000 0.662 183 G HN 0.162 nan 8.290 nan 0.000 0.527 184 L N 1.516 122.743 121.223 0.007 0.000 2.331 184 L HA 0.469 4.810 4.340 0.001 0.000 0.278 184 L C 0.929 177.823 176.870 0.039 0.000 1.106 184 L CA -0.788 54.014 54.840 -0.063 0.000 0.824 184 L CB 0.912 42.711 42.059 -0.433 0.000 1.142 184 L HN 0.286 nan 8.230 nan 0.000 0.443 185 H N 2.156 121.213 119.070 -0.022 0.000 2.610 185 H HA 0.448 5.004 4.556 0.001 0.000 0.336 185 H C -0.552 174.786 175.328 0.017 0.000 1.087 185 H CA 0.069 56.121 56.048 0.007 0.000 1.405 185 H CB 1.147 30.907 29.762 -0.002 0.000 1.460 185 H HN 0.770 nan 8.280 nan 0.000 0.538 186 T N 1.009 115.523 114.554 -0.066 0.000 2.883 186 T HA 0.521 4.872 4.350 0.001 0.000 0.296 186 T C -0.811 173.858 174.700 -0.052 0.000 1.117 186 T CA -1.044 61.061 62.100 0.007 0.000 1.006 186 T CB 1.551 70.371 68.868 -0.079 0.000 1.191 186 T HN 0.401 nan 8.240 nan 0.000 0.508 187 S N 0.971 116.684 115.700 0.022 0.000 2.605 187 S HA 0.611 5.082 4.470 0.001 0.000 0.308 187 S C -0.876 173.691 174.600 -0.055 0.000 1.113 187 S CA -0.622 57.570 58.200 -0.014 0.000 1.049 187 S CB 0.382 63.695 63.200 0.188 0.000 1.001 187 S HN 0.628 nan 8.310 nan 0.000 0.480 188 I N 3.411 123.823 120.570 -0.262 0.000 2.353 188 I HA 0.397 4.567 4.170 0.001 0.000 0.293 188 I C -1.075 174.797 176.117 -0.408 0.000 0.992 188 I CA -0.376 60.792 61.300 -0.220 0.000 1.268 188 I CB 0.524 38.422 38.000 -0.169 0.000 1.387 188 I HN 0.524 nan 8.210 nan 0.000 0.478 189 Y N 4.348 124.503 120.300 -0.241 0.000 2.402 189 Y HA 0.484 5.035 4.550 0.001 0.000 0.325 189 Y C 0.297 176.024 175.900 -0.289 0.000 1.009 189 Y CA -0.638 57.358 58.100 -0.174 0.000 1.278 189 Y CB 1.810 40.223 38.460 -0.079 0.000 1.105 189 Y HN 0.523 nan 8.280 nan 0.000 0.476 190 S N 4.254 119.868 115.700 -0.144 0.000 2.654 190 S HA 0.908 5.378 4.470 0.001 0.000 0.283 190 S C -0.985 173.744 174.600 0.215 0.000 1.180 190 S CA -0.283 57.819 58.200 -0.162 0.000 1.021 190 S CB 0.658 63.836 63.200 -0.036 0.000 1.018 190 S HN 0.562 nan 8.310 nan 0.000 0.532 191 F N 0.350 120.309 119.950 0.015 0.000 2.767 191 F HA 0.384 4.911 4.527 0.001 0.000 0.317 191 F C -1.933 173.902 175.800 0.057 0.000 1.119 191 F CA -1.152 56.866 58.000 0.030 0.000 0.971 191 F CB 0.464 39.471 39.000 0.012 0.000 1.251 191 F HN 0.542 nan 8.300 nan 0.000 0.450 192 D N 1.611 122.053 120.400 0.070 0.000 2.308 192 D HA 0.231 4.871 4.640 0.001 0.000 0.242 192 D C -0.107 176.266 176.300 0.121 0.000 1.059 192 D CA -0.469 53.514 54.000 -0.028 0.000 0.830 192 D CB 2.025 42.820 40.800 -0.009 0.000 1.161 192 D HN 0.870 nan 8.370 nan 0.000 0.494 193 E N 0.988 121.238 120.200 0.085 0.000 2.515 193 E HA -0.149 4.201 4.350 0.001 0.000 0.201 193 E C 1.684 178.332 176.600 0.080 0.000 1.071 193 E CA 0.901 57.393 56.400 0.152 0.000 0.880 193 E CB -0.197 29.572 29.700 0.116 0.000 0.828 193 E HN 0.715 nan 8.360 nan 0.000 0.540 194 T N -0.834 113.749 114.554 0.049 0.000 2.995 194 T HA -0.064 4.286 4.350 0.001 0.000 0.269 194 T C 0.936 175.660 174.700 0.040 0.000 1.091 194 T CA 0.491 62.609 62.100 0.031 0.000 1.128 194 T CB 0.160 69.038 68.868 0.017 0.000 0.891 194 T HN -0.166 nan 8.240 nan 0.000 0.492 195 K N 2.396 122.832 120.400 0.060 0.000 2.168 195 K HA 0.371 4.692 4.320 0.001 0.000 0.239 195 K C -0.498 176.139 176.600 0.061 0.000 0.999 195 K CA -0.798 55.522 56.287 0.056 0.000 0.900 195 K CB 0.644 33.180 32.500 0.061 0.000 1.111 195 K HN 0.481 nan 8.250 nan 0.000 0.452 196 D N 0.138 120.563 120.400 0.041 0.000 2.472 196 D HA 0.021 4.661 4.640 0.001 0.000 0.237 196 D C -0.184 176.132 176.300 0.027 0.000 1.141 196 D CA 0.105 54.122 54.000 0.028 0.000 0.875 196 D CB 0.112 40.922 40.800 0.016 0.000 1.192 196 D HN 0.205 nan 8.370 nan 0.000 0.450 197 L N 1.596 122.821 121.223 0.003 0.000 2.260 197 L HA 0.155 4.496 4.340 0.001 0.000 0.289 197 L C 0.574 177.397 176.870 -0.079 0.000 1.057 197 L CA -0.446 54.367 54.840 -0.046 0.000 0.811 197 L CB 0.845 42.858 42.059 -0.076 0.000 1.184 197 L HN 0.487 nan 8.230 nan 0.000 0.429 198 D N 3.692 124.038 120.400 -0.090 0.000 3.060 198 D HA 0.073 4.713 4.640 0.001 0.000 0.245 198 D C 1.215 177.430 176.300 -0.141 0.000 1.274 198 D CA -0.376 53.575 54.000 -0.082 0.000 0.864 198 D CB 0.448 41.221 40.800 -0.045 0.000 1.073 198 D HN 0.402 nan 8.370 nan 0.000 0.473 199 L N -0.708 120.398 121.223 -0.195 0.000 2.187 199 L HA -0.015 4.325 4.340 0.001 0.000 0.213 199 L C 2.042 178.790 176.870 -0.203 0.000 1.100 199 L CA 1.139 55.823 54.840 -0.259 0.000 0.765 199 L CB -1.230 40.667 42.059 -0.270 0.000 0.904 199 L HN -0.016 nan 8.230 nan 0.000 0.437 200 E N 0.962 121.079 120.200 -0.137 0.000 2.058 200 E HA -0.290 4.060 4.350 0.001 0.000 0.194 200 E C 1.919 178.474 176.600 -0.074 0.000 0.997 200 E CA 1.631 57.974 56.400 -0.096 0.000 0.801 200 E CB -0.406 29.276 29.700 -0.031 0.000 0.746 200 E HN 0.719 nan 8.360 nan 0.000 0.450 201 D N -0.797 119.566 120.400 -0.062 0.000 2.117 201 D HA -0.161 4.479 4.640 0.001 0.000 0.197 201 D C 1.731 178.005 176.300 -0.044 0.000 0.987 201 D CA 1.286 55.267 54.000 -0.031 0.000 0.829 201 D CB -0.174 40.615 40.800 -0.019 0.000 0.961 201 D HN 0.236 nan 8.370 nan 0.000 0.460 202 I N 0.259 120.765 120.570 -0.107 0.000 2.090 202 I HA -0.213 3.958 4.170 0.001 0.000 0.236 202 I C 2.666 178.645 176.117 -0.230 0.000 1.064 202 I CA 0.739 61.945 61.300 -0.158 0.000 1.324 202 I CB -0.830 37.011 38.000 -0.264 0.000 1.044 202 I HN -0.020 nan 8.210 nan 0.000 0.399 203 V N 0.852 120.611 119.914 -0.258 0.000 2.363 203 V HA -0.358 3.762 4.120 0.001 0.000 0.254 203 V C 2.620 178.592 176.094 -0.204 0.000 1.074 203 V CA 2.066 64.192 62.300 -0.289 0.000 1.069 203 V CB -0.965 30.609 31.823 -0.415 0.000 0.659 203 V HN 0.397 nan 8.190 nan 0.000 0.455 204 R N -0.182 120.256 120.500 -0.103 0.000 2.062 204 R HA -0.125 4.215 4.340 0.001 0.000 0.231 204 R C 2.350 178.655 176.300 0.007 0.000 1.136 204 R CA 1.481 57.588 56.100 0.011 0.000 0.948 204 R CB -0.598 29.736 30.300 0.057 0.000 0.845 204 R HN 0.507 nan 8.270 nan 0.000 0.430 205 N N 1.185 119.893 118.700 0.014 0.000 2.104 205 N HA -0.141 4.599 4.740 0.001 0.000 0.190 205 N C 1.867 177.415 175.510 0.063 0.000 1.024 205 N CA 1.305 54.410 53.050 0.093 0.000 0.853 205 N CB -0.047 38.590 38.487 0.250 0.000 1.008 205 N HN 0.186 nan 8.380 nan 0.000 0.424 206 I N 1.600 122.101 120.570 -0.115 0.000 2.208 206 I HA -0.312 3.859 4.170 0.001 0.000 0.245 206 I C 2.566 178.670 176.117 -0.021 0.000 1.097 206 I CA 1.167 62.366 61.300 -0.168 0.000 1.363 206 I CB -0.355 37.442 38.000 -0.340 0.000 1.051 206 I HN 0.319 nan 8.210 nan 0.000 0.413 207 Q N 1.200 120.980 119.800 -0.034 0.000 2.364 207 Q HA -0.100 4.241 4.340 0.001 0.000 0.207 207 Q C 1.831 177.923 176.000 0.154 0.000 0.970 207 Q CA 1.453 57.312 55.803 0.093 0.000 0.888 207 Q CB -0.189 28.564 28.738 0.025 0.000 0.951 207 Q HN 0.472 nan 8.270 nan 0.000 0.469 208 A N -0.059 122.814 122.820 0.088 0.000 2.308 208 A HA 0.238 4.558 4.320 0.001 0.000 0.217 208 A C 1.550 179.173 177.584 0.065 0.000 1.216 208 A CA 0.267 52.346 52.037 0.070 0.000 0.864 208 A CB 0.389 19.423 19.000 0.057 0.000 0.902 208 A HN 0.304 nan 8.150 nan 0.000 0.499 209 S N -0.650 115.102 115.700 0.086 0.000 2.738 209 S HA 0.272 4.743 4.470 0.001 0.000 0.216 209 S C 0.377 175.005 174.600 0.048 0.000 0.968 209 S CA 0.232 58.486 58.200 0.089 0.000 0.879 209 S CB 0.091 63.403 63.200 0.186 0.000 0.837 209 S HN 0.522 nan 8.310 nan 0.000 0.622 210 E N -0.527 119.705 120.200 0.053 0.000 2.423 210 E HA 0.587 4.937 4.350 0.001 0.000 0.269 210 E C 0.026 176.597 176.600 -0.048 0.000 0.948 210 E CA -0.476 55.912 56.400 -0.020 0.000 0.802 210 E CB 1.213 30.904 29.700 -0.014 0.000 1.339 210 E HN -0.087 nan 8.360 nan 0.000 0.445 211 R N -0.409 119.954 120.500 -0.229 0.000 2.282 211 R HA 0.318 4.658 4.340 0.001 0.000 0.195 211 R C -0.697 175.340 176.300 -0.438 0.000 0.909 211 R CA 0.296 56.138 56.100 -0.430 0.000 1.039 211 R CB 0.797 30.783 30.300 -0.522 0.000 1.015 211 R HN 0.208 nan 8.270 nan 0.000 0.513 212 V N 1.239 120.902 119.914 -0.418 0.000 2.444 212 V HA 0.419 4.540 4.120 0.001 0.000 0.294 212 V C -0.836 175.145 176.094 -0.189 0.000 1.022 212 V CA -0.965 61.060 62.300 -0.458 0.000 0.850 212 V CB 1.917 33.279 31.823 -0.768 0.000 0.992 212 V HN -0.254 nan 8.190 nan 0.000 0.426 213 V N 6.327 126.133 119.914 -0.180 0.000 2.448 213 V HA 0.542 4.663 4.120 0.001 0.000 0.295 213 V C -0.281 175.910 176.094 0.161 0.000 1.025 213 V CA -0.439 61.834 62.300 -0.045 0.000 0.859 213 V CB 1.972 33.701 31.823 -0.156 0.000 0.988 213 V HN 0.708 nan 8.190 nan 0.000 0.431 214 I N 5.916 126.591 120.570 0.175 0.000 2.382 214 I HA 0.496 4.667 4.170 0.001 0.000 0.285 214 I C -0.270 175.946 176.117 0.165 0.000 1.007 214 I CA -0.162 61.256 61.300 0.196 0.000 1.142 214 I CB 1.437 39.504 38.000 0.110 0.000 1.289 214 I HN 0.498 nan 8.210 nan 0.000 0.453 215 M N 5.673 125.385 119.600 0.187 0.000 2.644 215 M HA 0.561 5.041 4.480 0.001 0.000 0.316 215 M C -0.709 175.686 176.300 0.159 0.000 1.200 215 M CA -0.585 54.822 55.300 0.179 0.000 0.944 215 M CB 2.450 35.157 32.600 0.177 0.000 1.691 215 M HN 0.560 nan 8.290 nan 0.000 0.471 216 c N 2.235 120.945 118.600 0.183 0.000 2.789 216 c HA 0.940 5.511 4.570 0.001 0.000 0.367 216 c C -1.106 173.102 174.090 0.197 0.000 1.062 216 c CA 0.055 56.488 56.329 0.173 0.000 1.297 216 c CB -0.417 42.159 42.510 0.111 0.000 1.794 216 c HN 1.068 nan 8.230 nan 0.000 0.474 217 A N 3.692 126.629 122.820 0.196 0.000 2.483 217 A HA 0.814 5.135 4.320 0.001 0.000 0.294 217 A C -0.210 177.382 177.584 0.014 0.000 1.077 217 A CA 0.200 52.298 52.037 0.102 0.000 0.633 217 A CB 0.126 19.236 19.000 0.183 0.000 1.318 217 A HN 2.097 nan 8.150 nan 0.000 0.455 218 S N 0.323 115.978 115.700 -0.076 0.000 2.559 218 S HA 0.240 4.710 4.470 0.001 0.000 0.282 218 S C 1.320 175.914 174.600 -0.010 0.000 1.336 218 S CA 0.590 58.715 58.200 -0.126 0.000 1.037 218 S CB 0.865 64.010 63.200 -0.091 0.000 0.853 218 S HN 1.930 nan 8.310 nan 0.000 0.523 219 S N 1.197 116.894 115.700 -0.006 0.000 2.372 219 S HA -0.214 4.257 4.470 0.001 0.000 0.227 219 S C 1.412 176.055 174.600 0.072 0.000 1.044 219 S CA 1.944 60.180 58.200 0.059 0.000 1.050 219 S CB -0.834 62.396 63.200 0.049 0.000 0.901 219 S HN 0.810 nan 8.310 nan 0.000 0.447 220 D N -0.136 120.290 120.400 0.043 0.000 2.123 220 D HA -0.028 4.612 4.640 0.001 0.000 0.200 220 D C 1.989 178.320 176.300 0.051 0.000 0.976 220 D CA 1.351 55.379 54.000 0.047 0.000 0.831 220 D CB -0.733 40.084 40.800 0.028 0.000 0.974 220 D HN 0.388 nan 8.370 nan 0.000 0.469 221 T N 1.567 116.155 114.554 0.057 0.000 2.849 221 T HA -0.094 4.256 4.350 0.001 0.000 0.270 221 T C 1.937 176.675 174.700 0.063 0.000 1.066 221 T CA 0.413 62.559 62.100 0.077 0.000 1.130 221 T CB 0.109 69.076 68.868 0.164 0.000 0.864 221 T HN 0.101 nan 8.240 nan 0.000 0.481 222 I N 0.896 121.510 120.570 0.074 0.000 2.333 222 I HA -0.001 4.169 4.170 0.001 0.000 0.246 222 I C 2.601 178.738 176.117 0.033 0.000 1.106 222 I CA 1.005 62.335 61.300 0.050 0.000 1.411 222 I CB -0.929 37.115 38.000 0.073 0.000 1.082 222 I HN 0.192 nan 8.210 nan 0.000 0.420 223 R N 0.905 121.478 120.500 0.122 0.000 2.096 223 R HA -0.136 4.205 4.340 0.001 0.000 0.235 223 R C 2.237 178.574 176.300 0.062 0.000 1.127 223 R CA 1.762 57.985 56.100 0.204 0.000 0.968 223 R CB 0.063 30.471 30.300 0.179 0.000 0.861 223 R HN 0.234 nan 8.270 nan 0.000 0.440 224 S N 0.924 116.625 115.700 0.002 0.000 2.368 224 S HA -0.048 4.423 4.470 0.001 0.000 0.224 224 S C 1.940 176.468 174.600 -0.119 0.000 1.029 224 S CA 0.927 59.090 58.200 -0.061 0.000 0.988 224 S CB -0.092 63.075 63.200 -0.055 0.000 0.838 224 S HN 0.247 nan 8.310 nan 0.000 0.462 225 I N 1.752 122.243 120.570 -0.131 0.000 2.264 225 I HA -0.139 4.031 4.170 0.001 0.000 0.248 225 I C 2.132 178.081 176.117 -0.280 0.000 1.111 225 I CA 1.324 62.501 61.300 -0.206 0.000 1.382 225 I CB -1.118 36.773 38.000 -0.182 0.000 1.060 225 I HN 0.321 nan 8.210 nan 0.000 0.418 226 M N 0.044 119.485 119.600 -0.265 0.000 2.175 226 M HA -0.122 4.359 4.480 0.001 0.000 0.264 226 M C 2.467 178.638 176.300 -0.215 0.000 1.063 226 M CA 1.471 56.561 55.300 -0.351 0.000 1.119 226 M CB -1.140 31.285 32.600 -0.292 0.000 1.377 226 M HN 0.205 nan 8.290 nan 0.000 0.415 227 L N -0.892 120.250 121.223 -0.136 0.000 2.083 227 L HA -0.174 4.166 4.340 0.001 0.000 0.209 227 L C 2.443 179.253 176.870 -0.099 0.000 1.083 227 L CA 0.689 55.463 54.840 -0.110 0.000 0.752 227 L CB -0.609 41.349 42.059 -0.169 0.000 0.899 227 L HN 0.064 nan 8.230 nan 0.000 0.433 228 V N -0.059 119.748 119.914 -0.178 0.000 2.358 228 V HA -0.229 3.891 4.120 0.001 0.000 0.246 228 V C 2.647 178.534 176.094 -0.346 0.000 1.047 228 V CA 1.737 63.895 62.300 -0.236 0.000 1.035 228 V CB -0.673 30.973 31.823 -0.294 0.000 0.658 228 V HN 0.469 nan 8.190 nan 0.000 0.452 229 A N -1.422 121.188 122.820 -0.351 0.000 2.066 229 A HA -0.223 4.098 4.320 0.001 0.000 0.218 229 A C 2.196 179.673 177.584 -0.178 0.000 1.157 229 A CA 1.505 53.329 52.037 -0.355 0.000 0.670 229 A CB -0.750 17.977 19.000 -0.457 0.000 0.804 229 A HN 0.707 nan 8.150 nan 0.000 0.453 230 H N -0.334 118.609 119.070 -0.212 0.000 2.403 230 H HA 0.071 4.627 4.556 0.001 0.000 0.298 230 H C 2.168 177.480 175.328 -0.026 0.000 1.059 230 H CA 1.157 57.138 56.048 -0.112 0.000 1.363 230 H CB 0.012 29.708 29.762 -0.110 0.000 1.410 230 H HN 0.432 nan 8.280 nan 0.000 0.528 231 R N -0.275 120.254 120.500 0.049 0.000 2.120 231 R HA -0.086 4.255 4.340 0.001 0.000 0.234 231 R C 1.224 177.607 176.300 0.137 0.000 1.123 231 R CA 1.133 57.286 56.100 0.088 0.000 0.975 231 R CB -0.114 30.277 30.300 0.151 0.000 0.866 231 R HN 0.598 nan 8.270 nan 0.000 0.446 232 H N -0.986 118.021 119.070 -0.105 0.000 2.538 232 H HA 0.127 4.683 4.556 0.001 0.000 0.286 232 H C 0.738 176.009 175.328 -0.095 0.000 1.035 232 H CA -0.103 55.889 56.048 -0.093 0.000 1.169 232 H CB 0.539 30.244 29.762 -0.096 0.000 1.417 232 H HN 0.383 nan 8.280 nan 0.000 0.567 233 G N 2.033 110.812 108.800 -0.034 0.000 2.379 233 G HA2 -0.330 3.631 3.960 0.001 0.000 0.297 233 G HA3 -0.330 3.631 3.960 0.001 0.000 0.297 233 G C 0.790 175.704 174.900 0.023 0.000 1.004 233 G CA 0.680 45.738 45.100 -0.069 0.000 0.921 233 G HN 0.470 nan 8.290 nan 0.000 0.511 234 M N -0.750 118.865 119.600 0.024 0.000 2.428 234 M HA 0.163 4.644 4.480 0.001 0.000 0.239 234 M C 2.102 178.545 176.300 0.239 0.000 1.121 234 M CA 1.097 56.464 55.300 0.112 0.000 1.019 234 M CB 0.474 32.892 32.600 -0.304 0.000 1.485 234 M HN 0.196 nan 8.290 nan 0.000 0.484 235 T N -0.534 114.085 114.554 0.108 0.000 3.169 235 T HA 0.114 4.464 4.350 0.001 0.000 0.250 235 T C 1.069 175.834 174.700 0.109 0.000 1.111 235 T CA 0.507 62.680 62.100 0.122 0.000 1.010 235 T CB -0.096 68.843 68.868 0.120 0.000 0.984 235 T HN 0.234 nan 8.240 nan 0.000 0.537 236 S N -0.093 115.664 115.700 0.095 0.000 2.572 236 S HA 0.462 4.933 4.470 0.001 0.000 0.228 236 S C 1.502 176.112 174.600 0.016 0.000 0.963 236 S CA 0.233 58.458 58.200 0.040 0.000 0.939 236 S CB 0.391 63.606 63.200 0.025 0.000 0.804 236 S HN 0.777 nan 8.310 nan 0.000 0.480 237 G N 2.349 111.181 108.800 0.053 0.000 2.260 237 G HA2 -0.184 3.776 3.960 0.001 0.000 0.179 237 G HA3 -0.184 3.776 3.960 0.001 0.000 0.179 237 G C 0.380 175.268 174.900 -0.021 0.000 1.002 237 G CA 0.132 45.236 45.100 0.006 0.000 0.677 237 G HN 0.567 nan 8.290 nan 0.000 0.486 238 D N -0.244 120.147 120.400 -0.015 0.000 2.339 238 D HA 0.268 4.909 4.640 0.001 0.000 0.217 238 D C 0.187 176.243 176.300 -0.406 0.000 1.050 238 D CA 0.107 53.998 54.000 -0.182 0.000 0.856 238 D CB 0.051 40.735 40.800 -0.193 0.000 0.922 238 D HN 0.418 nan 8.370 nan 0.000 0.518 239 Y N 0.337 120.560 120.300 -0.129 0.000 2.442 239 Y HA 0.564 5.115 4.550 0.001 0.000 0.344 239 Y C -0.238 175.454 175.900 -0.347 0.000 0.976 239 Y CA -1.420 56.500 58.100 -0.299 0.000 1.040 239 Y CB 2.353 40.629 38.460 -0.307 0.000 1.228 239 Y HN -0.040 nan 8.280 nan 0.000 0.451 240 A N 4.211 126.817 122.820 -0.357 0.000 2.249 240 A HA 0.691 5.012 4.320 0.001 0.000 0.314 240 A C -1.446 175.897 177.584 -0.401 0.000 1.290 240 A CA -0.351 51.525 52.037 -0.269 0.000 0.893 240 A CB -0.311 18.566 19.000 -0.205 0.000 1.165 240 A HN 0.619 nan 8.150 nan 0.000 0.530 241 F N 1.801 121.648 119.950 -0.172 0.000 2.436 241 F HA 0.638 5.165 4.527 0.001 0.000 0.340 241 F C -0.491 175.114 175.800 -0.325 0.000 1.113 241 F CA -0.172 57.740 58.000 -0.147 0.000 1.022 241 F CB 1.635 40.532 39.000 -0.173 0.000 1.128 241 F HN 0.476 nan 8.300 nan 0.000 0.466 242 F N 3.125 123.168 119.950 0.155 0.000 2.539 242 F HA 0.341 4.868 4.527 0.001 0.000 0.318 242 F C -0.240 175.612 175.800 0.087 0.000 1.135 242 F CA -1.047 57.017 58.000 0.108 0.000 0.915 242 F CB 1.633 40.694 39.000 0.103 0.000 1.176 242 F HN 0.432 nan 8.300 nan 0.000 0.440 243 N N 4.040 122.871 118.700 0.218 0.000 2.319 243 N HA 0.569 5.309 4.740 0.001 0.000 0.305 243 N C -1.441 174.148 175.510 0.133 0.000 1.103 243 N CA -0.468 52.674 53.050 0.153 0.000 0.815 243 N CB 2.364 40.908 38.487 0.095 0.000 1.288 243 N HN 0.588 nan 8.380 nan 0.000 0.493 244 I N 0.738 121.360 120.570 0.087 0.000 2.321 244 I HA 0.124 4.294 4.170 0.001 0.000 0.291 244 I C 0.649 176.765 176.117 -0.001 0.000 0.998 244 I CA -0.564 60.739 61.300 0.005 0.000 1.227 244 I CB 1.536 39.485 38.000 -0.086 0.000 1.368 244 I HN 0.587 nan 8.210 nan 0.000 0.466 245 E N 7.659 127.855 120.200 -0.006 0.000 1.892 245 E HA 0.181 4.531 4.350 0.001 0.000 0.271 245 E C -0.268 176.209 176.600 -0.206 0.000 1.146 245 E CA -0.468 55.935 56.400 0.005 0.000 1.096 245 E CB 0.325 30.068 29.700 0.071 0.000 1.155 245 E HN 0.541 nan 8.360 nan 0.000 0.458 246 L N 4.213 125.083 121.223 -0.590 0.000 2.706 246 L HA -0.178 4.162 4.340 0.001 0.000 0.282 246 L C -0.100 176.254 176.870 -0.860 0.000 1.219 246 L CA 0.537 54.692 54.840 -1.142 0.000 0.935 246 L CB -0.329 40.466 42.059 -2.106 0.000 1.204 246 L HN 0.697 nan 8.230 nan 0.000 0.491 247 F N 2.942 122.763 119.950 -0.215 0.000 3.074 247 F HA -0.244 4.283 4.527 0.001 0.000 0.287 247 F C 1.035 176.782 175.800 -0.089 0.000 0.932 247 F CA 0.428 58.294 58.000 -0.224 0.000 0.995 247 F CB -2.921 35.903 39.000 -0.294 0.000 0.966 247 F HN 0.658 nan 8.300 nan 0.000 0.721 248 N N -0.168 118.576 118.700 0.073 0.000 2.701 248 N HA -0.240 4.500 4.740 0.001 0.000 0.257 248 N C 0.156 175.761 175.510 0.159 0.000 0.969 248 N CA 1.177 54.289 53.050 0.104 0.000 0.786 248 N CB -0.409 38.138 38.487 0.100 0.000 0.917 248 N HN 0.692 nan 8.380 nan 0.000 0.541 249 S N -1.234 114.576 115.700 0.183 0.000 2.456 249 S HA 0.434 4.905 4.470 0.001 0.000 0.316 249 S C 1.297 176.053 174.600 0.259 0.000 1.089 249 S CA -0.427 57.930 58.200 0.263 0.000 1.101 249 S CB 0.896 64.343 63.200 0.410 0.000 0.995 249 S HN 0.259 nan 8.310 nan 0.000 0.468 250 S N 3.732 119.543 115.700 0.186 0.000 2.407 250 S HA -0.184 4.286 4.470 0.001 0.000 0.235 250 S C 2.135 176.827 174.600 0.154 0.000 1.036 250 S CA 1.822 60.110 58.200 0.146 0.000 1.013 250 S CB -0.606 62.651 63.200 0.094 0.000 0.820 250 S HN 1.032 nan 8.310 nan 0.000 0.476 251 S N 0.187 115.990 115.700 0.171 0.000 2.493 251 S HA -0.108 4.362 4.470 0.001 0.000 0.243 251 S C 1.111 175.710 174.600 -0.003 0.000 0.991 251 S CA 0.831 59.077 58.200 0.076 0.000 0.957 251 S CB -0.580 62.648 63.200 0.047 0.000 0.756 251 S HN 0.613 nan 8.310 nan 0.000 0.521 252 Y N 1.890 122.230 120.300 0.066 0.000 2.467 252 Y HA 0.458 5.009 4.550 0.001 0.000 0.250 252 Y C 1.292 177.228 175.900 0.060 0.000 1.155 252 Y CA -0.248 57.882 58.100 0.050 0.000 1.249 252 Y CB 0.321 38.788 38.460 0.012 0.000 1.146 252 Y HN 0.441 nan 8.280 nan 0.000 0.524 253 G N 1.788 110.703 108.800 0.192 0.000 3.439 253 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 253 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 253 G C -0.226 174.771 174.900 0.163 0.000 1.075 253 G CA -0.144 45.056 45.100 0.166 0.000 0.926 253 G HN 0.380 nan 8.290 nan 0.000 0.485 254 D N 1.234 121.724 120.400 0.148 0.000 2.395 254 D HA 0.364 5.004 4.640 0.001 0.000 0.213 254 D C 1.619 178.009 176.300 0.150 0.000 1.110 254 D CA 0.463 54.544 54.000 0.134 0.000 0.835 254 D CB 0.244 41.110 40.800 0.110 0.000 0.965 254 D HN 2.034 nan 8.370 nan 0.000 0.505 255 G N 0.391 109.320 108.800 0.214 0.000 2.159 255 G HA2 -0.249 3.711 3.960 0.001 0.000 0.227 255 G HA3 -0.249 3.711 3.960 0.001 0.000 0.227 255 G C 0.136 175.215 174.900 0.298 0.000 0.986 255 G CA -0.002 45.292 45.100 0.323 0.000 0.651 255 G HN 0.291 nan 8.290 nan 0.000 0.523 256 S N 1.735 117.497 115.700 0.104 0.000 2.423 256 S HA 0.308 4.778 4.470 0.001 0.000 0.302 256 S C 1.403 175.810 174.600 -0.323 0.000 1.143 256 S CA 0.094 58.189 58.200 -0.174 0.000 1.080 256 S CB -0.300 62.807 63.200 -0.156 0.000 1.081 256 S HN 0.549 nan 8.310 nan 0.000 0.522 257 W N 3.000 124.005 121.300 -0.491 0.000 2.576 257 W HA 0.211 4.871 4.660 0.000 0.000 0.270 257 W C 0.412 176.667 176.519 -0.439 0.000 1.255 257 W CA -0.363 56.408 57.345 -0.957 0.000 1.314 257 W CB -0.416 28.316 29.460 -1.212 0.000 1.101 257 W HN 0.389 nan 8.180 nan 0.000 0.595 258 K N 1.562 121.427 120.400 -0.892 0.000 2.295 258 K HA 0.065 4.385 4.320 0.001 0.000 0.270 258 K C 0.968 177.405 176.600 -0.271 0.000 1.011 258 K CA 0.140 56.065 56.287 -0.603 0.000 0.953 258 K CB 0.820 32.704 32.500 -1.028 0.000 0.956 258 K HN -0.250 nan 8.250 nan 0.000 0.477 259 R N 1.255 121.688 120.500 -0.112 0.000 2.851 259 R HA 0.148 4.489 4.340 0.001 0.000 0.177 259 R C 0.142 176.423 176.300 -0.032 0.000 0.888 259 R CA 0.619 56.682 56.100 -0.061 0.000 1.326 259 R CB 0.592 30.885 30.300 -0.012 0.000 1.668 259 R HN 0.952 nan 8.270 nan 0.000 0.575 260 G N 3.167 111.965 108.800 -0.003 0.000 2.226 260 G HA2 -0.190 3.770 3.960 0.001 0.000 0.176 260 G HA3 -0.190 3.770 3.960 0.001 0.000 0.176 260 G C -0.547 174.361 174.900 0.013 0.000 1.042 260 G CA 0.353 45.457 45.100 0.007 0.000 0.732 260 G HN 0.411 nan 8.290 nan 0.000 0.494 261 D N -1.315 119.100 120.400 0.024 0.000 2.689 261 D HA 0.479 5.119 4.640 0.001 0.000 0.255 261 D C 1.411 177.684 176.300 -0.045 0.000 1.113 261 D CA -0.713 53.286 54.000 -0.001 0.000 1.115 261 D CB 0.234 41.050 40.800 0.027 0.000 1.334 261 D HN 0.070 nan 8.370 nan 0.000 0.621 262 K N -1.068 119.232 120.400 -0.167 0.000 2.152 262 K HA -0.135 4.185 4.320 0.001 0.000 0.206 262 K C 1.283 177.689 176.600 -0.323 0.000 1.048 262 K CA 1.202 57.303 56.287 -0.311 0.000 0.933 262 K CB -0.344 31.828 32.500 -0.548 0.000 0.721 262 K HN 0.433 nan 8.250 nan 0.000 0.447 263 H N 0.512 119.616 119.070 0.057 0.000 2.526 263 H HA 0.082 4.639 4.556 0.001 0.000 0.274 263 H C 0.760 176.130 175.328 0.069 0.000 0.999 263 H CA 0.143 56.225 56.048 0.057 0.000 1.157 263 H CB 0.175 29.955 29.762 0.030 0.000 1.407 263 H HN 0.194 nan 8.280 nan 0.000 0.568 264 D N 1.048 121.556 120.400 0.181 0.000 2.127 264 D HA -0.203 4.438 4.640 0.001 0.000 0.190 264 D C 1.898 178.305 176.300 0.179 0.000 1.000 264 D CA 1.073 55.224 54.000 0.251 0.000 0.839 264 D CB -0.495 40.474 40.800 0.281 0.000 0.955 264 D HN 0.260 nan 8.370 nan 0.000 0.446 265 F N 1.439 121.404 119.950 0.024 0.000 2.102 265 F HA -0.142 4.385 4.527 0.001 0.000 0.298 265 F C 2.350 178.058 175.800 -0.154 0.000 1.105 265 F CA 1.663 59.610 58.000 -0.087 0.000 1.239 265 F CB -0.160 38.819 39.000 -0.034 0.000 0.991 265 F HN -0.057 nan 8.300 nan 0.000 0.474 266 E N -0.013 120.199 120.200 0.021 0.000 2.058 266 E HA -0.260 4.090 4.350 0.001 0.000 0.194 266 E C 2.279 178.585 176.600 -0.491 0.000 0.997 266 E CA 1.151 57.452 56.400 -0.165 0.000 0.801 266 E CB -0.345 29.395 29.700 0.067 0.000 0.746 266 E HN 0.482 nan 8.360 nan 0.000 0.450 267 A N 1.329 123.990 122.820 -0.265 0.000 1.902 267 A HA -0.218 4.103 4.320 0.001 0.000 0.217 267 A C 2.071 179.388 177.584 -0.446 0.000 1.181 267 A CA 1.691 53.584 52.037 -0.240 0.000 0.623 267 A CB -0.463 18.501 19.000 -0.061 0.000 0.818 267 A HN 0.179 nan 8.150 nan 0.000 0.443 268 K N -0.699 119.215 120.400 -0.809 0.000 2.063 268 K HA -0.262 4.058 4.320 0.001 0.000 0.208 268 K C 2.258 178.332 176.600 -0.877 0.000 1.048 268 K CA 1.972 57.348 56.287 -1.517 0.000 0.928 268 K CB -0.184 31.207 32.500 -1.848 0.000 0.713 268 K HN 0.535 nan 8.250 nan 0.000 0.442 269 Q N -0.253 119.098 119.800 -0.749 0.000 2.079 269 Q HA -0.079 4.261 4.340 0.001 0.000 0.200 269 Q C 1.905 177.764 176.000 -0.236 0.000 0.974 269 Q CA 1.722 57.256 55.803 -0.449 0.000 0.840 269 Q CB -0.133 28.392 28.738 -0.355 0.000 0.898 269 Q HN 0.462 nan 8.270 nan 0.000 0.430 270 A N -0.533 122.084 122.820 -0.337 0.000 1.908 270 A HA -0.200 4.120 4.320 0.001 0.000 0.218 270 A C 1.567 179.134 177.584 -0.028 0.000 1.181 270 A CA 1.366 53.330 52.037 -0.123 0.000 0.627 270 A CB -0.911 17.955 19.000 -0.224 0.000 0.818 270 A HN 0.501 nan 8.150 nan 0.000 0.445 271 Y N 1.502 121.668 120.300 -0.224 0.000 2.574 271 Y HA -0.127 4.424 4.550 0.001 0.000 0.294 271 Y C 2.844 178.694 175.900 -0.083 0.000 1.142 271 Y CA 0.667 58.697 58.100 -0.116 0.000 1.314 271 Y CB -0.589 37.857 38.460 -0.022 0.000 0.991 271 Y HN 0.511 nan 8.280 nan 0.000 0.555 272 S N -1.375 114.329 115.700 0.006 0.000 2.469 272 S HA -0.142 4.328 4.470 0.001 0.000 0.238 272 S C 1.762 176.370 174.600 0.014 0.000 0.998 272 S CA 1.050 59.257 58.200 0.011 0.000 0.957 272 S CB -0.621 62.566 63.200 -0.022 0.000 0.764 272 S HN 0.422 nan 8.310 nan 0.000 0.514 273 S N -0.168 115.532 115.700 0.000 0.000 2.554 273 S HA 0.419 4.889 4.470 0.001 0.000 0.226 273 S C 0.180 174.783 174.600 0.005 0.000 0.980 273 S CA -0.726 57.496 58.200 0.038 0.000 0.939 273 S CB -0.240 63.051 63.200 0.153 0.000 0.832 273 S HN 0.495 nan 8.310 nan 0.000 0.486 274 L N 1.923 123.085 121.223 -0.102 0.000 2.307 274 L HA 0.527 4.868 4.340 0.001 0.000 0.282 274 L C -0.871 175.888 176.870 -0.184 0.000 1.051 274 L CA -0.324 54.406 54.840 -0.183 0.000 0.804 274 L CB 1.707 43.521 42.059 -0.409 0.000 1.197 274 L HN 0.313 nan 8.230 nan 0.000 0.431 275 Q N 2.843 122.465 119.800 -0.297 0.000 2.327 275 Q HA 0.323 4.663 4.340 0.001 0.000 0.270 275 Q C -1.096 174.877 176.000 -0.045 0.000 1.022 275 Q CA -0.555 55.099 55.803 -0.248 0.000 0.773 275 Q CB 2.259 30.651 28.738 -0.576 0.000 1.251 275 Q HN 0.543 nan 8.270 nan 0.000 0.457 276 T N 1.910 116.496 114.554 0.054 0.000 2.743 276 T HA 0.273 4.623 4.350 0.001 0.000 0.293 276 T C -0.001 174.783 174.700 0.141 0.000 0.945 276 T CA -0.433 61.733 62.100 0.109 0.000 1.030 276 T CB 0.801 69.733 68.868 0.107 0.000 0.912 276 T HN 0.219 nan 8.240 nan 0.000 0.483 277 V N 5.312 125.312 119.914 0.143 0.000 2.385 277 V HA 0.486 4.606 4.120 0.001 0.000 0.269 277 V C 0.884 177.020 176.094 0.069 0.000 1.043 277 V CA -0.506 61.853 62.300 0.098 0.000 0.906 277 V CB 0.595 32.417 31.823 -0.002 0.000 0.995 277 V HN 1.128 nan 8.190 nan 0.000 0.467 278 T N 2.997 117.626 114.554 0.125 0.000 2.858 278 T HA 0.725 5.076 4.350 0.001 0.000 0.285 278 T C -0.339 174.518 174.700 0.261 0.000 1.052 278 T CA -0.923 61.264 62.100 0.145 0.000 1.009 278 T CB 1.205 70.138 68.868 0.107 0.000 1.241 278 T HN 0.252 nan 8.240 nan 0.000 0.542 279 L N 1.412 122.745 121.223 0.184 0.000 2.417 279 L HA 0.329 4.669 4.340 0.001 0.000 0.268 279 L C 0.436 177.291 176.870 -0.025 0.000 1.158 279 L CA -1.084 53.803 54.840 0.078 0.000 0.819 279 L CB 0.392 42.427 42.059 -0.039 0.000 1.112 279 L HN 0.609 nan 8.230 nan 0.000 0.458 280 L N 4.082 125.222 121.223 -0.137 0.000 2.720 280 L HA -0.113 4.227 4.340 0.001 0.000 0.289 280 L C 0.743 177.538 176.870 -0.125 0.000 1.232 280 L CA 0.851 55.604 54.840 -0.144 0.000 0.915 280 L CB -0.146 41.787 42.059 -0.209 0.000 1.184 280 L HN 0.601 nan 8.230 nan 0.000 0.491 281 R N 3.990 124.441 120.500 -0.082 0.000 2.537 281 R HA 0.279 4.619 4.340 0.001 0.000 0.280 281 R C -0.939 175.291 176.300 -0.117 0.000 1.058 281 R CA 0.505 56.558 56.100 -0.077 0.000 1.057 281 R CB 0.105 30.391 30.300 -0.023 0.000 0.973 281 R HN 0.880 nan 8.270 nan 0.000 0.438 282 T N -0.071 114.378 114.554 -0.175 0.000 2.906 282 T HA 0.477 4.827 4.350 0.001 0.000 0.295 282 T C 0.167 174.811 174.700 -0.093 0.000 1.061 282 T CA -0.903 61.075 62.100 -0.203 0.000 1.000 282 T CB 2.049 70.660 68.868 -0.428 0.000 1.103 282 T HN 0.325 nan 8.240 nan 0.000 0.486 283 V N -0.218 119.689 119.914 -0.011 0.000 3.432 283 V HA 0.173 4.294 4.120 0.001 0.000 0.290 283 V C 0.730 176.890 176.094 0.111 0.000 1.591 283 V CA -0.610 61.742 62.300 0.088 0.000 1.069 283 V CB -0.218 31.643 31.823 0.064 0.000 0.892 283 V HN 1.004 nan 8.190 nan 0.000 0.436 284 K N 1.586 122.031 120.400 0.075 0.000 2.524 284 K HA 0.061 4.381 4.320 0.001 0.000 0.279 284 K C -1.981 174.709 176.600 0.151 0.000 0.993 284 K CA -0.670 55.669 56.287 0.087 0.000 1.030 284 K CB 0.457 32.986 32.500 0.047 0.000 0.891 284 K HN -0.004 nan 8.250 nan 0.000 0.488 285 P HA -0.285 nan 4.420 nan 0.000 0.216 285 P C 1.207 178.592 177.300 0.141 0.000 1.157 285 P CA 1.605 64.774 63.100 0.115 0.000 0.880 285 P CB 0.071 31.823 31.700 0.086 0.000 0.791 286 E N -1.555 118.734 120.200 0.147 0.000 2.147 286 E HA -0.259 4.091 4.350 0.001 0.000 0.199 286 E C 1.729 178.452 176.600 0.206 0.000 1.005 286 E CA 1.050 57.556 56.400 0.177 0.000 0.810 286 E CB -0.553 29.238 29.700 0.151 0.000 0.736 286 E HN 0.158 nan 8.360 nan 0.000 0.460 287 F N 1.207 121.180 119.950 0.038 0.000 2.325 287 F HA -0.030 4.498 4.527 0.001 0.000 0.299 287 F C 1.852 177.719 175.800 0.111 0.000 1.090 287 F CA 1.195 59.216 58.000 0.036 0.000 1.392 287 F CB 0.143 39.138 39.000 -0.009 0.000 1.053 287 F HN -0.023 nan 8.300 nan 0.000 0.521 288 E N 0.308 120.514 120.200 0.011 0.000 2.076 288 E HA -0.100 4.251 4.350 0.001 0.000 0.190 288 E C 2.170 178.734 176.600 -0.060 0.000 0.979 288 E CA 0.868 57.221 56.400 -0.079 0.000 0.807 288 E CB -0.247 29.468 29.700 0.025 0.000 0.761 288 E HN 0.305 nan 8.360 nan 0.000 0.454 289 K N -0.372 120.058 120.400 0.049 0.000 2.026 289 K HA -0.165 4.155 4.320 0.001 0.000 0.208 289 K C 2.036 178.702 176.600 0.110 0.000 1.048 289 K CA 1.257 57.610 56.287 0.110 0.000 0.929 289 K CB -0.295 32.329 32.500 0.207 0.000 0.713 289 K HN 0.111 nan 8.250 nan 0.000 0.439 290 F N 1.519 121.393 119.950 -0.127 0.000 2.069 290 F HA -0.263 4.265 4.527 0.001 0.000 0.298 290 F C 2.216 177.794 175.800 -0.370 0.000 1.113 290 F CA 2.036 59.754 58.000 -0.469 0.000 1.214 290 F CB -0.609 37.997 39.000 -0.656 0.000 0.978 290 F HN -0.006 nan 8.300 nan 0.000 0.474 291 S N 0.755 116.203 115.700 -0.421 0.000 2.353 291 S HA -0.278 4.192 4.470 0.001 0.000 0.222 291 S C 2.053 176.446 174.600 -0.345 0.000 1.035 291 S CA 1.930 59.850 58.200 -0.466 0.000 1.025 291 S CB -0.511 62.393 63.200 -0.493 0.000 0.902 291 S HN 0.422 nan 8.310 nan 0.000 0.440 292 M N 1.059 120.515 119.600 -0.240 0.000 2.108 292 M HA -0.160 4.320 4.480 0.001 0.000 0.261 292 M C 2.274 178.453 176.300 -0.200 0.000 1.066 292 M CA 1.455 56.640 55.300 -0.190 0.000 1.107 292 M CB -0.376 32.159 32.600 -0.108 0.000 1.356 292 M HN 0.319 nan 8.290 nan 0.000 0.406 293 E N -0.625 119.480 120.200 -0.158 0.000 2.051 293 E HA -0.177 4.173 4.350 0.001 0.000 0.192 293 E C 1.990 178.479 176.600 -0.185 0.000 0.991 293 E CA 1.447 57.784 56.400 -0.104 0.000 0.799 293 E CB -0.057 29.684 29.700 0.070 0.000 0.748 293 E HN 0.294 nan 8.360 nan 0.000 0.449 294 V N 1.569 121.279 119.914 -0.339 0.000 2.343 294 V HA -0.278 3.842 4.120 0.001 0.000 0.247 294 V C 2.373 178.322 176.094 -0.243 0.000 1.051 294 V CA 1.900 64.018 62.300 -0.303 0.000 1.036 294 V CB -0.435 31.107 31.823 -0.469 0.000 0.654 294 V HN 0.225 nan 8.190 nan 0.000 0.451 295 K N 0.218 120.378 120.400 -0.401 0.000 2.009 295 K HA -0.247 4.074 4.320 0.001 0.000 0.210 295 K C 2.500 178.761 176.600 -0.565 0.000 1.049 295 K CA 1.962 57.716 56.287 -0.888 0.000 0.929 295 K CB -0.448 31.475 32.500 -0.961 0.000 0.714 295 K HN 0.401 nan 8.250 nan 0.000 0.440 296 S N 0.047 115.546 115.700 -0.334 0.000 2.369 296 S HA -0.205 4.266 4.470 0.001 0.000 0.225 296 S C 1.989 176.509 174.600 -0.134 0.000 1.043 296 S CA 2.232 60.313 58.200 -0.199 0.000 1.074 296 S CB -0.550 62.572 63.200 -0.131 0.000 0.962 296 S HN 0.483 nan 8.310 nan 0.000 0.433 297 S N 0.657 116.295 115.700 -0.105 0.000 2.359 297 S HA -0.099 4.371 4.470 0.001 0.000 0.223 297 S C 1.913 176.498 174.600 -0.025 0.000 1.039 297 S CA 1.638 59.806 58.200 -0.053 0.000 1.042 297 S CB -0.670 62.507 63.200 -0.038 0.000 0.915 297 S HN 0.472 nan 8.310 nan 0.000 0.439 298 V N 1.406 121.323 119.914 0.006 0.000 2.759 298 V HA -0.087 4.034 4.120 0.001 0.000 0.256 298 V C 2.361 178.513 176.094 0.095 0.000 1.080 298 V CA 1.487 63.842 62.300 0.093 0.000 1.101 298 V CB -0.705 31.269 31.823 0.252 0.000 0.698 298 V HN 0.312 nan 8.190 nan 0.000 0.477 299 E N 1.087 121.295 120.200 0.013 0.000 2.008 299 E HA -0.152 4.198 4.350 0.001 0.000 0.191 299 E C 2.223 178.826 176.600 0.004 0.000 0.986 299 E CA 1.326 57.729 56.400 0.006 0.000 0.807 299 E CB -0.219 29.422 29.700 -0.098 0.000 0.766 299 E HN 0.500 nan 8.360 nan 0.000 0.450 300 K N 0.023 120.411 120.400 -0.021 0.000 2.160 300 K HA -0.175 4.146 4.320 0.001 0.000 0.206 300 K C 1.299 177.896 176.600 -0.006 0.000 1.047 300 K CA 1.211 57.488 56.287 -0.016 0.000 0.930 300 K CB -0.124 32.361 32.500 -0.025 0.000 0.720 300 K HN 0.203 nan 8.250 nan 0.000 0.450 301 Q N 0.432 120.232 119.800 0.000 0.000 2.412 301 Q HA 0.126 4.466 4.340 0.001 0.000 0.298 301 Q C -0.422 175.586 176.000 0.013 0.000 0.938 301 Q CA -0.293 55.511 55.803 0.002 0.000 0.968 301 Q CB 0.521 29.257 28.738 -0.004 0.000 1.187 301 Q HN 0.381 nan 8.270 nan 0.000 0.421 302 G N 1.701 110.512 108.800 0.018 0.000 2.222 302 G HA2 -0.210 3.750 3.960 0.001 0.000 0.234 302 G HA3 -0.210 3.750 3.960 0.001 0.000 0.234 302 G C -0.671 174.248 174.900 0.032 0.000 0.698 302 G CA 0.337 45.450 45.100 0.023 0.000 1.094 302 G HN 0.399 nan 8.290 nan 0.000 0.316 303 L N 1.396 122.650 121.223 0.051 0.000 3.206 303 L HA 0.461 4.802 4.340 0.001 0.000 0.260 303 L C 0.104 177.032 176.870 0.097 0.000 0.959 303 L CA -0.102 54.771 54.840 0.054 0.000 1.061 303 L CB 1.084 43.175 42.059 0.052 0.000 1.760 303 L HN 0.529 nan 8.230 nan 0.000 0.495 304 N N 2.810 121.555 118.700 0.074 0.000 2.149 304 N HA 0.107 4.847 4.740 0.001 0.000 0.229 304 N C 0.131 175.675 175.510 0.056 0.000 1.284 304 N CA -0.153 52.971 53.050 0.124 0.000 0.864 304 N CB 0.248 38.791 38.487 0.093 0.000 1.169 304 N HN 0.423 nan 8.380 nan 0.000 0.478 305 M N 1.234 120.817 119.600 -0.029 0.000 2.154 305 M HA 0.326 4.806 4.480 0.001 0.000 0.251 305 M C 0.192 176.370 176.300 -0.202 0.000 1.200 305 M CA 0.102 55.354 55.300 -0.080 0.000 0.967 305 M CB 0.148 32.725 32.600 -0.038 0.000 1.362 305 M HN 0.201 nan 8.290 nan 0.000 0.522 306 E N -0.368 119.744 120.200 -0.147 0.000 7.414 306 E HA -0.202 4.149 4.350 0.001 0.000 0.232 306 E C -1.401 175.040 176.600 -0.265 0.000 1.440 306 E CA 0.460 56.773 56.400 -0.146 0.000 2.488 306 E CB -0.866 28.754 29.700 -0.134 0.000 1.608 306 E HN 0.734 nan 8.360 nan 0.000 0.478 307 D N -1.240 119.041 120.400 -0.197 0.000 2.269 307 D HA 0.410 5.050 4.640 0.001 0.000 0.244 307 D C 0.166 176.305 176.300 -0.267 0.000 0.992 307 D CA -0.239 53.656 54.000 -0.175 0.000 0.894 307 D CB 0.469 41.295 40.800 0.043 0.000 1.248 307 D HN 0.383 nan 8.370 nan 0.000 0.468 308 Y N 0.701 121.030 120.300 0.049 0.000 2.523 308 Y HA 0.143 4.694 4.550 0.001 0.000 0.279 308 Y C 0.531 176.462 175.900 0.051 0.000 1.139 308 Y CA -0.214 57.902 58.100 0.028 0.000 1.296 308 Y CB 0.177 38.612 38.460 -0.041 0.000 1.045 308 Y HN 0.129 nan 8.280 nan 0.000 0.538 309 V N 0.179 120.220 119.914 0.213 0.000 2.409 309 V HA 0.625 4.745 4.120 0.001 0.000 0.290 309 V C -0.958 175.295 176.094 0.266 0.000 1.017 309 V CA -1.030 61.422 62.300 0.254 0.000 0.841 309 V CB 0.881 32.858 31.823 0.256 0.000 1.003 309 V HN 0.294 nan 8.190 nan 0.000 0.426 310 N N 3.538 122.400 118.700 0.271 0.000 2.761 310 N HA 0.498 5.239 4.740 0.001 0.000 0.283 310 N C 0.786 176.377 175.510 0.136 0.000 1.377 310 N CA -0.771 52.416 53.050 0.229 0.000 0.791 310 N CB 1.415 40.082 38.487 0.301 0.000 1.540 310 N HN 0.528 nan 8.380 nan 0.000 0.539 311 M N -0.681 118.902 119.600 -0.028 0.000 2.143 311 M HA -0.125 4.355 4.480 0.001 0.000 0.258 311 M C 0.503 176.617 176.300 -0.310 0.000 1.071 311 M CA 1.912 57.071 55.300 -0.235 0.000 1.088 311 M CB -0.327 32.035 32.600 -0.397 0.000 1.360 311 M HN 0.570 nan 8.290 nan 0.000 0.404 312 F N -0.894 119.071 119.950 0.024 0.000 2.128 312 F HA -0.166 4.362 4.527 0.001 0.000 0.295 312 F C 2.286 178.175 175.800 0.149 0.000 1.100 312 F CA 1.028 59.025 58.000 -0.006 0.000 1.260 312 F CB -0.985 38.094 39.000 0.132 0.000 1.009 312 F HN -0.106 nan 8.300 nan 0.000 0.476 313 V N 0.438 120.614 119.914 0.437 0.000 2.332 313 V HA -0.298 3.823 4.120 0.001 0.000 0.248 313 V C 2.048 178.400 176.094 0.430 0.000 1.055 313 V CA 2.181 64.748 62.300 0.446 0.000 1.038 313 V CB -0.668 31.388 31.823 0.389 0.000 0.651 313 V HN 0.367 nan 8.190 nan 0.000 0.450 314 E N 0.112 120.484 120.200 0.287 0.000 2.152 314 E HA -0.065 4.285 4.350 0.001 0.000 0.192 314 E C 2.333 178.967 176.600 0.057 0.000 0.983 314 E CA 0.958 57.435 56.400 0.128 0.000 0.818 314 E CB -0.457 29.270 29.700 0.046 0.000 0.758 314 E HN 0.643 nan 8.360 nan 0.000 0.467 315 G N 0.898 109.691 108.800 -0.011 0.000 2.433 315 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 315 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 315 G C 1.284 176.134 174.900 -0.083 0.000 1.186 315 G CA 0.453 45.466 45.100 -0.146 0.000 0.779 315 G HN 0.167 nan 8.290 nan 0.000 0.543 316 F N 0.134 120.178 119.950 0.156 0.000 2.234 316 F HA -0.035 4.492 4.527 0.000 0.000 0.299 316 F C 2.575 178.476 175.800 0.169 0.000 1.087 316 F CA 1.121 59.206 58.000 0.142 0.000 1.340 316 F CB -0.093 38.995 39.000 0.147 0.000 1.031 316 F HN 0.204 nan 8.300 nan 0.000 0.500 317 H N 0.724 119.958 119.070 0.274 0.000 2.321 317 H HA -0.150 4.406 4.556 0.001 0.000 0.300 317 H C 1.349 176.762 175.328 0.141 0.000 1.087 317 H CA 2.046 58.215 56.048 0.201 0.000 1.319 317 H CB -0.409 29.404 29.762 0.086 0.000 1.379 317 H HN 0.129 nan 8.280 nan 0.000 0.501 318 D N 0.543 121.188 120.400 0.408 0.000 2.264 318 D HA -0.021 4.619 4.640 0.001 0.000 0.208 318 D C 2.146 178.616 176.300 0.283 0.000 0.966 318 D CA 0.997 55.233 54.000 0.393 0.000 0.864 318 D CB -0.323 40.646 40.800 0.282 0.000 0.933 318 D HN 0.510 nan 8.370 nan 0.000 0.499 319 A N 0.658 123.592 122.820 0.191 0.000 1.929 319 A HA -0.103 4.217 4.320 0.001 0.000 0.216 319 A C 2.097 179.753 177.584 0.119 0.000 1.176 319 A CA 0.531 52.660 52.037 0.153 0.000 0.628 319 A CB -0.293 18.810 19.000 0.172 0.000 0.816 319 A HN 0.087 nan 8.150 nan 0.000 0.444 320 I N 0.365 120.979 120.570 0.073 0.000 2.142 320 I HA -0.231 3.939 4.170 0.001 0.000 0.240 320 I C 2.512 178.638 176.117 0.016 0.000 1.078 320 I CA 1.325 62.625 61.300 0.001 0.000 1.343 320 I CB -1.331 36.584 38.000 -0.142 0.000 1.046 320 I HN 0.313 nan 8.210 nan 0.000 0.405 321 L N -0.236 120.962 121.223 -0.042 0.000 2.012 321 L HA -0.248 4.093 4.340 0.001 0.000 0.210 321 L C 2.607 179.299 176.870 -0.297 0.000 1.073 321 L CA 1.007 55.775 54.840 -0.121 0.000 0.748 321 L CB -0.875 41.148 42.059 -0.060 0.000 0.891 321 L HN 0.242 nan 8.230 nan 0.000 0.431 322 L N -0.799 120.215 121.223 -0.349 0.000 2.083 322 L HA -0.264 4.076 4.340 0.001 0.000 0.209 322 L C 2.515 179.322 176.870 -0.106 0.000 1.083 322 L CA 1.715 56.319 54.840 -0.393 0.000 0.752 322 L CB -0.782 41.205 42.059 -0.119 0.000 0.899 322 L HN 0.179 nan 8.230 nan 0.000 0.433 323 Y N -0.696 119.558 120.300 -0.078 0.000 2.114 323 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 323 Y C 2.355 178.263 175.900 0.013 0.000 1.143 323 Y CA 2.112 60.211 58.100 -0.001 0.000 1.135 323 Y CB -0.778 37.719 38.460 0.061 0.000 0.980 323 Y HN 0.009 nan 8.280 nan 0.000 0.499 324 V N 0.122 119.997 119.914 -0.065 0.000 2.231 324 V HA -0.364 3.757 4.120 0.001 0.000 0.248 324 V C 2.484 178.486 176.094 -0.153 0.000 1.054 324 V CA 2.081 64.313 62.300 -0.113 0.000 1.015 324 V CB -1.085 30.764 31.823 0.044 0.000 0.638 324 V HN 0.377 nan 8.190 nan 0.000 0.444 325 L N 0.342 121.467 121.223 -0.163 0.000 2.021 325 L HA -0.257 4.083 4.340 0.001 0.000 0.215 325 L C 2.582 179.371 176.870 -0.135 0.000 1.074 325 L CA 2.553 57.292 54.840 -0.168 0.000 0.760 325 L CB -1.383 40.527 42.059 -0.248 0.000 0.889 325 L HN 0.343 nan 8.230 nan 0.000 0.433 326 A N -0.988 121.734 122.820 -0.163 0.000 1.858 326 A HA -0.206 4.114 4.320 0.001 0.000 0.216 326 A C 2.253 179.740 177.584 -0.163 0.000 1.190 326 A CA 1.761 53.713 52.037 -0.140 0.000 0.617 326 A CB -0.999 17.929 19.000 -0.119 0.000 0.827 326 A HN 0.336 nan 8.150 nan 0.000 0.443 327 L N -0.287 120.745 121.223 -0.318 0.000 1.997 327 L HA -0.277 4.063 4.340 0.001 0.000 0.216 327 L C 2.323 179.125 176.870 -0.115 0.000 1.074 327 L CA 3.025 57.679 54.840 -0.311 0.000 0.763 327 L CB -1.221 40.510 42.059 -0.547 0.000 0.890 327 L HN 0.667 nan 8.230 nan 0.000 0.434 328 H N -1.416 117.549 119.070 -0.175 0.000 2.353 328 H HA -0.236 4.320 4.556 0.001 0.000 0.298 328 H C 2.058 177.340 175.328 -0.077 0.000 1.103 328 H CA 1.831 57.814 56.048 -0.107 0.000 1.293 328 H CB 0.200 29.906 29.762 -0.092 0.000 1.372 328 H HN 0.430 nan 8.280 nan 0.000 0.501 329 E N -0.422 119.858 120.200 0.133 0.000 2.274 329 E HA -0.063 4.287 4.350 0.001 0.000 0.194 329 E C 2.056 178.684 176.600 0.046 0.000 0.996 329 E CA 0.746 57.192 56.400 0.077 0.000 0.840 329 E CB 0.185 29.889 29.700 0.006 0.000 0.772 329 E HN 0.388 nan 8.360 nan 0.000 0.491 330 V N -0.022 119.902 119.914 0.016 0.000 2.446 330 V HA -0.140 3.980 4.120 0.001 0.000 0.244 330 V C 1.969 178.117 176.094 0.089 0.000 1.039 330 V CA 0.666 62.992 62.300 0.043 0.000 1.045 330 V CB -0.364 31.453 31.823 -0.008 0.000 0.681 330 V HN 0.207 nan 8.190 nan 0.000 0.459 331 L N 0.381 121.614 121.223 0.016 0.000 1.970 331 L HA -0.133 4.207 4.340 0.001 0.000 0.212 331 L C 2.605 179.469 176.870 -0.010 0.000 1.071 331 L CA 1.881 56.710 54.840 -0.019 0.000 0.751 331 L CB -1.230 40.772 42.059 -0.096 0.000 0.889 331 L HN 0.244 nan 8.230 nan 0.000 0.432 332 R N -0.805 119.696 120.500 0.001 0.000 2.170 332 R HA -0.162 4.178 4.340 0.001 0.000 0.242 332 R C 1.900 178.215 176.300 0.023 0.000 1.145 332 R CA 1.214 57.322 56.100 0.013 0.000 0.984 332 R CB -0.503 29.832 30.300 0.057 0.000 0.869 332 R HN 0.404 nan 8.270 nan 0.000 0.455 333 A N -0.325 122.535 122.820 0.067 0.000 2.208 333 A HA 0.219 4.539 4.320 0.001 0.000 0.209 333 A C 1.437 179.008 177.584 -0.021 0.000 1.161 333 A CA 0.859 52.957 52.037 0.103 0.000 0.782 333 A CB 0.213 19.363 19.000 0.251 0.000 0.816 333 A HN 0.439 nan 8.150 nan 0.000 0.477 334 G N -2.732 106.020 108.800 -0.081 0.000 2.163 334 G HA2 -0.230 3.730 3.960 0.001 0.000 0.213 334 G HA3 -0.230 3.730 3.960 0.001 0.000 0.213 334 G C -0.038 174.623 174.900 -0.397 0.000 0.991 334 G CA 0.217 45.164 45.100 -0.255 0.000 0.653 334 G HN 0.420 nan 8.290 nan 0.000 0.518 335 Y N 1.055 121.333 120.300 -0.036 0.000 2.565 335 Y HA 0.725 5.275 4.550 0.001 0.000 0.325 335 Y C 1.043 176.919 175.900 -0.039 0.000 1.221 335 Y CA -0.141 57.939 58.100 -0.034 0.000 1.316 335 Y CB 1.454 39.894 38.460 -0.034 0.000 1.404 335 Y HN 0.399 nan 8.280 nan 0.000 0.527 336 S N -0.869 114.924 115.700 0.156 0.000 2.677 336 S HA 0.309 4.779 4.470 0.001 0.000 0.304 336 S C 0.252 174.889 174.600 0.061 0.000 1.108 336 S CA -1.001 57.238 58.200 0.064 0.000 0.944 336 S CB 1.574 64.795 63.200 0.035 0.000 1.127 336 S HN 0.729 nan 8.310 nan 0.000 0.511 337 K N 0.053 120.475 120.400 0.038 0.000 2.589 337 K HA 0.008 4.328 4.320 0.001 0.000 0.195 337 K C 0.978 177.631 176.600 0.088 0.000 1.040 337 K CA 0.816 57.146 56.287 0.072 0.000 0.950 337 K CB -0.153 32.389 32.500 0.070 0.000 0.781 337 K HN 0.304 nan 8.250 nan 0.000 0.486 338 K N 1.165 121.603 120.400 0.063 0.000 2.379 338 K HA 0.015 4.336 4.320 0.001 0.000 0.194 338 K C -0.545 176.096 176.600 0.069 0.000 1.031 338 K CA 0.487 56.808 56.287 0.057 0.000 1.037 338 K CB 0.341 32.861 32.500 0.034 0.000 0.824 338 K HN 0.322 nan 8.250 nan 0.000 0.516 339 D N 0.710 121.151 120.400 0.069 0.000 2.563 339 D HA 0.084 4.724 4.640 0.001 0.000 0.222 339 D C 1.187 177.495 176.300 0.014 0.000 1.145 339 D CA -0.123 53.900 54.000 0.038 0.000 1.001 339 D CB 0.798 41.601 40.800 0.004 0.000 1.049 339 D HN 0.082 nan 8.370 nan 0.000 0.515 340 G N 1.508 110.354 108.800 0.077 0.000 2.476 340 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 340 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 340 G C 1.694 176.537 174.900 -0.094 0.000 1.164 340 G CA 0.690 45.845 45.100 0.092 0.000 0.768 340 G HN 0.535 nan 8.290 nan 0.000 0.560 341 G N 0.536 109.217 108.800 -0.198 0.000 2.440 341 G HA2 -0.211 3.749 3.960 0.001 0.000 0.218 341 G HA3 -0.211 3.749 3.960 0.001 0.000 0.218 341 G C 1.837 176.484 174.900 -0.422 0.000 1.154 341 G CA 1.389 46.141 45.100 -0.580 0.000 0.767 341 G HN 0.466 nan 8.290 nan 0.000 0.552 342 K N 0.049 120.264 120.400 -0.308 0.000 2.097 342 K HA 0.069 4.390 4.320 0.001 0.000 0.206 342 K C 2.406 178.849 176.600 -0.261 0.000 1.049 342 K CA 0.801 56.886 56.287 -0.337 0.000 0.933 342 K CB -0.260 31.984 32.500 -0.427 0.000 0.717 342 K HN 0.415 nan 8.250 nan 0.000 0.442 343 I N 0.175 120.636 120.570 -0.182 0.000 2.233 343 I HA -0.249 3.921 4.170 0.001 0.000 0.243 343 I C 1.801 177.825 176.117 -0.154 0.000 1.093 343 I CA 0.655 61.888 61.300 -0.112 0.000 1.380 343 I CB -0.268 37.748 38.000 0.027 0.000 1.067 343 I HN 0.101 nan 8.210 nan 0.000 0.413 344 I N 0.681 121.109 120.570 -0.237 0.000 2.163 344 I HA -0.288 3.882 4.170 0.001 0.000 0.243 344 I C 2.690 178.420 176.117 -0.645 0.000 1.085 344 I CA 1.625 62.712 61.300 -0.355 0.000 1.347 344 I CB -1.311 36.413 38.000 -0.461 0.000 1.044 344 I HN 0.355 nan 8.210 nan 0.000 0.408 345 Q N 0.299 119.690 119.800 -0.682 0.000 2.112 345 Q HA -0.225 4.115 4.340 0.001 0.000 0.206 345 Q C 2.095 177.903 176.000 -0.321 0.000 0.987 345 Q CA 1.352 56.765 55.803 -0.650 0.000 0.858 345 Q CB -0.449 28.018 28.738 -0.452 0.000 0.905 345 Q HN 0.533 nan 8.270 nan 0.000 0.420 346 Q N -0.648 119.020 119.800 -0.220 0.000 2.437 346 Q HA -0.047 4.293 4.340 0.001 0.000 0.210 346 Q C 1.591 177.570 176.000 -0.034 0.000 0.972 346 Q CA 0.862 56.603 55.803 -0.102 0.000 0.903 346 Q CB -0.112 28.566 28.738 -0.099 0.000 0.967 346 Q HN 0.286 nan 8.270 nan 0.000 0.486 347 T N -0.371 114.167 114.554 -0.027 0.000 3.057 347 T HA 0.001 4.351 4.350 0.001 0.000 0.254 347 T C -0.247 174.650 174.700 0.328 0.000 1.094 347 T CA -0.144 62.029 62.100 0.121 0.000 1.088 347 T CB 0.147 69.098 68.868 0.139 0.000 0.934 347 T HN 0.115 nan 8.240 nan 0.000 0.497 348 W N 2.115 123.404 121.300 -0.019 0.000 2.283 348 W HA 0.463 5.124 4.660 0.001 0.000 0.341 348 W C 0.915 177.431 176.519 -0.005 0.000 1.206 348 W CA -1.781 55.551 57.345 -0.022 0.000 1.294 348 W CB -0.410 29.028 29.460 -0.036 0.000 1.154 348 W HN 0.073 nan 8.180 nan 0.000 0.613 349 N N 1.504 120.326 118.700 0.203 0.000 2.714 349 N HA -0.269 4.472 4.740 0.001 0.000 0.253 349 N C -0.492 175.099 175.510 0.136 0.000 1.024 349 N CA 0.971 54.104 53.050 0.139 0.000 0.726 349 N CB -0.663 37.910 38.487 0.143 0.000 0.908 349 N HN 0.681 nan 8.380 nan 0.000 0.542 350 R N -0.318 120.271 120.500 0.148 0.000 2.698 350 R HA 0.585 4.925 4.340 0.001 0.000 0.275 350 R C -1.275 175.142 176.300 0.195 0.000 1.001 350 R CA -0.501 55.694 56.100 0.159 0.000 0.896 350 R CB 1.289 31.686 30.300 0.162 0.000 1.218 350 R HN 0.040 nan 8.270 nan 0.000 0.462 351 T N 3.875 118.538 114.554 0.181 0.000 2.876 351 T HA 0.713 5.063 4.350 0.001 0.000 0.289 351 T C -1.261 173.579 174.700 0.233 0.000 1.014 351 T CA -0.468 61.712 62.100 0.133 0.000 0.986 351 T CB 0.957 69.846 68.868 0.034 0.000 1.021 351 T HN 0.500 nan 8.240 nan 0.000 0.458 352 F N -0.598 119.349 119.950 -0.005 0.000 2.741 352 F HA 0.762 5.289 4.527 0.001 0.000 0.311 352 F C -1.086 174.707 175.800 -0.013 0.000 1.149 352 F CA -1.492 56.504 58.000 -0.007 0.000 0.930 352 F CB 1.082 40.085 39.000 0.004 0.000 1.312 352 F HN 0.425 nan 8.300 nan 0.000 0.450 353 E N 1.206 121.430 120.200 0.039 0.000 2.229 353 E HA 0.581 4.932 4.350 0.001 0.000 0.283 353 E C 0.038 176.641 176.600 0.005 0.000 1.030 353 E CA -0.062 56.298 56.400 -0.067 0.000 0.836 353 E CB 1.103 30.814 29.700 0.017 0.000 1.068 353 E HN 1.010 nan 8.360 nan 0.000 0.401 354 G N 2.807 111.503 108.800 -0.173 0.000 2.613 354 G HA2 0.319 4.280 3.960 0.001 0.000 0.303 354 G HA3 0.319 4.280 3.960 0.001 0.000 0.303 354 G C 0.535 175.360 174.900 -0.124 0.000 1.312 354 G CA -0.422 44.639 45.100 -0.064 0.000 1.036 354 G HN 0.572 nan 8.290 nan 0.000 0.513 355 I N -0.913 119.482 120.570 -0.292 0.000 2.830 355 I HA 0.187 4.357 4.170 0.001 0.000 0.263 355 I C 2.000 177.988 176.117 -0.215 0.000 1.230 355 I CA 0.907 61.986 61.300 -0.368 0.000 1.480 355 I CB -0.433 36.978 38.000 -0.981 0.000 1.095 355 I HN 0.313 nan 8.210 nan 0.000 0.455 356 A N 0.080 122.713 122.820 -0.311 0.000 2.631 356 A HA 0.751 5.071 4.320 0.001 0.000 0.294 356 A C 0.832 178.184 177.584 -0.387 0.000 1.156 356 A CA 0.156 51.895 52.037 -0.496 0.000 0.963 356 A CB -0.757 17.878 19.000 -0.609 0.000 1.202 356 A HN 0.668 nan 8.150 nan 0.000 0.523 357 G N -0.871 107.767 108.800 -0.270 0.000 2.462 357 G HA2 0.063 4.023 3.960 0.001 0.000 0.685 357 G HA3 0.063 4.023 3.960 0.001 0.000 0.685 357 G C -0.916 173.838 174.900 -0.244 0.000 1.295 357 G CA -1.053 43.912 45.100 -0.225 0.000 0.941 357 G HN 0.272 nan 8.290 nan 0.000 0.554 358 Q N -1.130 118.538 119.800 -0.219 0.000 2.414 358 Q HA 0.381 4.721 4.340 0.001 0.000 0.288 358 Q C 0.459 176.253 176.000 -0.344 0.000 1.086 358 Q CA 0.518 56.162 55.803 -0.265 0.000 0.943 358 Q CB 1.388 30.012 28.738 -0.191 0.000 1.282 358 Q HN 1.754 nan 8.270 nan 0.000 0.438 359 V N 0.423 120.037 119.914 -0.499 0.000 2.524 359 V HA 0.515 4.636 4.120 0.001 0.000 0.297 359 V C -1.065 174.818 176.094 -0.352 0.000 1.035 359 V CA -0.335 61.672 62.300 -0.487 0.000 0.867 359 V CB 2.062 33.471 31.823 -0.689 0.000 1.004 359 V HN 0.650 nan 8.190 nan 0.000 0.426 360 S N 7.803 123.431 115.700 -0.120 0.000 2.472 360 S HA 0.765 5.236 4.470 0.001 0.000 0.303 360 S C -0.636 173.997 174.600 0.055 0.000 1.099 360 S CA -0.587 57.647 58.200 0.057 0.000 1.077 360 S CB 1.407 64.736 63.200 0.215 0.000 1.031 360 S HN 0.699 nan 8.310 nan 0.000 0.487 361 I N 3.566 124.155 120.570 0.031 0.000 2.404 361 I HA 0.310 4.480 4.170 0.001 0.000 0.293 361 I C 0.187 176.169 176.117 -0.226 0.000 0.992 361 I CA -1.199 60.023 61.300 -0.131 0.000 1.149 361 I CB 1.331 39.322 38.000 -0.015 0.000 1.315 361 I HN 0.641 nan 8.210 nan 0.000 0.446 362 D N 4.682 124.720 120.400 -0.603 0.000 2.393 362 D HA 0.227 4.867 4.640 0.001 0.000 0.246 362 D C 1.079 177.220 176.300 -0.264 0.000 1.275 362 D CA -0.434 53.236 54.000 -0.550 0.000 0.979 362 D CB 0.743 41.040 40.800 -0.838 0.000 1.101 362 D HN 0.533 nan 8.370 nan 0.000 0.505 363 A N -0.261 122.487 122.820 -0.120 0.000 2.225 363 A HA -0.162 4.158 4.320 0.001 0.000 0.215 363 A C 1.691 179.208 177.584 -0.111 0.000 1.164 363 A CA 1.256 53.288 52.037 -0.008 0.000 0.710 363 A CB -1.051 17.980 19.000 0.053 0.000 0.780 363 A HN 0.613 nan 8.150 nan 0.000 0.473 364 N N -1.218 117.225 118.700 -0.427 0.000 2.236 364 N HA 0.252 4.993 4.740 0.001 0.000 0.196 364 N C 0.865 175.380 175.510 -1.657 0.000 1.114 364 N CA 0.982 53.575 53.050 -0.761 0.000 0.859 364 N CB 0.194 38.412 38.487 -0.449 0.000 0.982 364 N HN 0.449 nan 8.380 nan 0.000 0.493 365 G N 0.086 107.901 108.800 -1.642 0.000 2.137 365 G HA2 -0.202 3.758 3.960 0.001 0.000 0.237 365 G HA3 -0.202 3.758 3.960 0.001 0.000 0.237 365 G C -0.951 173.469 174.900 -0.801 0.000 1.002 365 G CA 0.085 44.073 45.100 -1.854 0.000 0.702 365 G HN 0.392 nan 8.290 nan 0.000 0.515 366 D N -0.365 119.655 120.400 -0.633 0.000 2.362 366 D HA 0.486 5.127 4.640 0.001 0.000 0.247 366 D C 0.582 176.624 176.300 -0.430 0.000 1.050 366 D CA -0.751 52.983 54.000 -0.444 0.000 0.839 366 D CB 1.536 42.098 40.800 -0.397 0.000 1.283 366 D HN 0.232 nan 8.370 nan 0.000 0.477 367 R N 1.678 121.993 120.500 -0.308 0.000 2.570 367 R HA 0.035 4.375 4.340 0.001 0.000 0.277 367 R C -1.094 175.060 176.300 -0.242 0.000 1.039 367 R CA 0.240 56.189 56.100 -0.252 0.000 1.065 367 R CB -0.236 29.951 30.300 -0.188 0.000 0.964 367 R HN 0.357 nan 8.270 nan 0.000 0.428 368 Y N 1.693 121.908 120.300 -0.141 0.000 2.319 368 Y HA 0.299 4.849 4.550 0.001 0.000 0.328 368 Y C 1.404 177.196 175.900 -0.179 0.000 1.133 368 Y CA 0.204 58.229 58.100 -0.125 0.000 1.265 368 Y CB 1.453 39.839 38.460 -0.124 0.000 1.218 368 Y HN 0.789 nan 8.280 nan 0.000 0.508 369 G N 3.034 111.857 108.800 0.038 0.000 2.333 369 G HA2 0.263 4.223 3.960 0.001 0.000 0.290 369 G HA3 0.263 4.223 3.960 0.001 0.000 0.290 369 G C -1.115 173.489 174.900 -0.493 0.000 1.150 369 G CA -0.624 44.320 45.100 -0.261 0.000 0.895 369 G HN 0.544 nan 8.290 nan 0.000 0.444 370 D N 1.691 121.623 120.400 -0.779 0.000 2.344 370 D HA 0.504 5.145 4.640 0.001 0.000 0.239 370 D C -0.480 175.324 176.300 -0.827 0.000 1.064 370 D CA 0.130 53.751 54.000 -0.631 0.000 0.829 370 D CB 1.640 42.223 40.800 -0.362 0.000 1.129 370 D HN 0.166 nan 8.370 nan 0.000 0.506 371 F N 0.004 119.875 119.950 -0.131 0.000 2.611 371 F HA 0.542 5.069 4.527 0.001 0.000 0.324 371 F C 0.661 176.382 175.800 -0.132 0.000 1.061 371 F CA -0.760 57.195 58.000 -0.075 0.000 0.954 371 F CB 1.707 40.725 39.000 0.031 0.000 1.301 371 F HN -0.015 nan 8.300 nan 0.000 0.482 372 S N 0.176 115.974 115.700 0.163 0.000 2.599 372 S HA 0.782 5.252 4.470 0.001 0.000 0.294 372 S C -1.372 173.315 174.600 0.144 0.000 1.094 372 S CA -0.727 57.516 58.200 0.072 0.000 0.931 372 S CB 2.244 65.461 63.200 0.029 0.000 1.093 372 S HN 0.298 nan 8.310 nan 0.000 0.488 373 V N 3.008 123.008 119.914 0.143 0.000 2.407 373 V HA 0.472 4.593 4.120 0.001 0.000 0.291 373 V C -0.710 175.460 176.094 0.127 0.000 1.018 373 V CA -0.446 61.966 62.300 0.186 0.000 0.842 373 V CB 1.070 33.072 31.823 0.299 0.000 0.996 373 V HN 0.737 nan 8.190 nan 0.000 0.426 374 I N 4.423 125.060 120.570 0.111 0.000 2.336 374 I HA 0.765 4.935 4.170 0.001 0.000 0.292 374 I C 0.427 176.586 176.117 0.069 0.000 0.991 374 I CA -0.126 61.226 61.300 0.087 0.000 1.227 374 I CB 1.611 39.669 38.000 0.095 0.000 1.366 374 I HN 0.700 nan 8.210 nan 0.000 0.466 375 A N 6.824 129.673 122.820 0.048 0.000 2.430 375 A HA 0.705 5.026 4.320 0.001 0.000 0.300 375 A C -0.651 176.969 177.584 0.059 0.000 1.124 375 A CA -0.793 51.254 52.037 0.016 0.000 0.766 375 A CB 1.753 20.715 19.000 -0.064 0.000 1.328 375 A HN 0.754 nan 8.150 nan 0.000 0.424 376 M N 2.238 121.887 119.600 0.081 0.000 2.156 376 M HA 0.200 4.680 4.480 0.001 0.000 0.345 376 M C 0.985 177.401 176.300 0.193 0.000 1.398 376 M CA 0.366 55.754 55.300 0.148 0.000 1.148 376 M CB 0.486 33.177 32.600 0.150 0.000 1.663 376 M HN 0.860 nan 8.290 nan 0.000 0.464 377 T N -0.549 114.135 114.554 0.216 0.000 3.044 377 T HA 0.132 4.482 4.350 0.001 0.000 0.250 377 T C 0.141 175.039 174.700 0.331 0.000 1.081 377 T CA -0.045 62.266 62.100 0.352 0.000 1.040 377 T CB 0.026 69.039 68.868 0.242 0.000 0.962 377 T HN 0.627 nan 8.240 nan 0.000 0.506 378 D N 1.308 121.841 120.400 0.222 0.000 2.378 378 D HA 0.324 4.964 4.640 0.001 0.000 0.265 378 D C 1.166 177.547 176.300 0.134 0.000 1.229 378 D CA -0.634 53.463 54.000 0.162 0.000 0.914 378 D CB 1.263 42.146 40.800 0.139 0.000 1.140 378 D HN -0.029 nan 8.370 nan 0.000 0.516 379 V N 2.939 122.928 119.914 0.125 0.000 2.392 379 V HA -0.205 3.915 4.120 0.001 0.000 0.249 379 V C 2.240 178.348 176.094 0.023 0.000 1.059 379 V CA 1.580 63.919 62.300 0.066 0.000 1.051 379 V CB -0.444 31.436 31.823 0.095 0.000 0.658 379 V HN 0.517 nan 8.190 nan 0.000 0.455 380 E N 0.415 120.663 120.200 0.079 0.000 2.015 380 E HA -0.159 4.191 4.350 0.001 0.000 0.191 380 E C 2.382 179.018 176.600 0.061 0.000 0.991 380 E CA 1.328 57.769 56.400 0.069 0.000 0.802 380 E CB -0.341 29.410 29.700 0.084 0.000 0.759 380 E HN 0.576 nan 8.360 nan 0.000 0.447 381 A N -0.067 122.810 122.820 0.095 0.000 1.969 381 A HA -0.000 4.320 4.320 0.001 0.000 0.218 381 A C 1.926 179.630 177.584 0.199 0.000 1.169 381 A CA 1.557 53.677 52.037 0.137 0.000 0.635 381 A CB -0.577 18.504 19.000 0.136 0.000 0.810 381 A HN 0.459 nan 8.150 nan 0.000 0.445 382 G N -2.164 106.724 108.800 0.146 0.000 2.141 382 G HA2 -0.208 3.752 3.960 0.001 0.000 0.242 382 G HA3 -0.208 3.752 3.960 0.001 0.000 0.242 382 G C 0.367 175.520 174.900 0.421 0.000 0.982 382 G CA 0.433 45.677 45.100 0.240 0.000 0.662 382 G HN 0.646 nan 8.290 nan 0.000 0.527 383 T N 2.522 117.232 114.554 0.261 0.000 2.817 383 T HA 0.382 4.733 4.350 0.001 0.000 0.295 383 T C 0.726 175.547 174.700 0.201 0.000 0.958 383 T CA 0.311 62.538 62.100 0.212 0.000 1.157 383 T CB 0.644 69.608 68.868 0.160 0.000 0.898 383 T HN 0.415 nan 8.240 nan 0.000 0.536 384 Q N 2.754 122.666 119.800 0.187 0.000 2.212 384 Q HA 0.585 4.925 4.340 0.001 0.000 0.238 384 Q C -0.047 176.026 176.000 0.121 0.000 0.955 384 Q CA -0.632 55.268 55.803 0.161 0.000 0.906 384 Q CB 1.769 30.603 28.738 0.159 0.000 1.215 384 Q HN 0.784 nan 8.270 nan 0.000 0.478 385 E N -0.370 119.891 120.200 0.102 0.000 2.431 385 E HA 0.179 4.530 4.350 0.001 0.000 0.287 385 E C -1.647 174.993 176.600 0.065 0.000 1.032 385 E CA -0.483 55.966 56.400 0.082 0.000 0.839 385 E CB 1.997 31.748 29.700 0.084 0.000 1.218 385 E HN 0.364 nan 8.360 nan 0.000 0.424 386 V N 6.374 126.322 119.914 0.056 0.000 2.637 386 V HA 0.260 4.380 4.120 0.001 0.000 0.296 386 V C 0.774 176.888 176.094 0.033 0.000 1.046 386 V CA 0.640 62.968 62.300 0.046 0.000 1.066 386 V CB 0.625 32.468 31.823 0.034 0.000 0.968 386 V HN 0.690 nan 8.190 nan 0.000 0.483 387 I N 3.825 124.414 120.570 0.032 0.000 4.327 387 I HA 0.706 4.876 4.170 0.001 0.000 0.331 387 I C 0.542 176.657 176.117 -0.003 0.000 1.348 387 I CA 0.233 61.544 61.300 0.019 0.000 1.152 387 I CB 0.466 38.473 38.000 0.012 0.000 1.151 387 I HN 0.733 nan 8.210 nan 0.000 0.410 388 G N 0.551 109.338 108.800 -0.022 0.000 2.673 388 G HA2 0.519 4.479 3.960 0.001 0.000 0.292 388 G HA3 0.519 4.479 3.960 0.001 0.000 0.292 388 G C -2.341 172.403 174.900 -0.260 0.000 1.450 388 G CA -0.347 44.626 45.100 -0.212 0.000 0.837 388 G HN 0.072 nan 8.290 nan 0.000 0.505 389 D N -0.706 119.360 120.400 -0.556 0.000 2.756 389 D HA 0.383 5.023 4.640 0.001 0.000 0.226 389 D C -1.735 174.175 176.300 -0.650 0.000 1.186 389 D CA -0.263 53.424 54.000 -0.522 0.000 0.845 389 D CB 2.946 43.392 40.800 -0.590 0.000 1.610 389 D HN 0.340 nan 8.370 nan 0.000 0.465 390 Y N 1.450 121.399 120.300 -0.585 0.000 2.331 390 Y HA 0.477 5.027 4.550 0.001 0.000 0.334 390 Y C -1.616 173.937 175.900 -0.578 0.000 0.960 390 Y CA -1.015 56.892 58.100 -0.322 0.000 1.130 390 Y CB 0.608 39.160 38.460 0.153 0.000 1.164 390 Y HN 0.169 nan 8.280 nan 0.000 0.458 391 F N 5.191 124.724 119.950 -0.695 0.000 2.361 391 F HA 0.399 4.927 4.527 0.000 0.000 0.364 391 F C 1.339 176.581 175.800 -0.931 0.000 1.120 391 F CA -0.249 57.364 58.000 -0.645 0.000 1.102 391 F CB 1.531 40.287 39.000 -0.407 0.000 1.183 391 F HN 0.788 nan 8.300 nan 0.000 0.476 392 G N 2.946 111.372 108.800 -0.623 0.000 2.440 392 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 392 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 392 G C 1.717 176.377 174.900 -0.400 0.000 1.154 392 G CA 0.741 45.627 45.100 -0.357 0.000 0.767 392 G HN 0.592 nan 8.290 nan 0.000 0.552 393 K N 0.249 120.237 120.400 -0.687 0.000 1.987 393 K HA -0.158 4.163 4.320 0.001 0.000 0.216 393 K C 2.454 178.738 176.600 -0.527 0.000 1.051 393 K CA 1.836 57.467 56.287 -1.093 0.000 0.942 393 K CB -0.107 31.908 32.500 -0.808 0.000 0.722 393 K HN 0.262 nan 8.250 nan 0.000 0.444 394 E N -1.040 118.963 120.200 -0.328 0.000 2.358 394 E HA 0.055 4.406 4.350 0.001 0.000 0.195 394 E C 0.789 177.327 176.600 -0.104 0.000 1.010 394 E CA 0.701 56.990 56.400 -0.184 0.000 0.856 394 E CB 0.239 29.849 29.700 -0.150 0.000 0.795 394 E HN 0.590 nan 8.360 nan 0.000 0.504 395 G N 1.377 110.086 108.800 -0.153 0.000 2.249 395 G HA2 -0.368 3.592 3.960 0.001 0.000 0.273 395 G HA3 -0.368 3.592 3.960 0.001 0.000 0.273 395 G C -0.129 174.898 174.900 0.212 0.000 1.036 395 G CA 0.411 45.531 45.100 0.033 0.000 0.824 395 G HN 0.150 nan 8.290 nan 0.000 0.504 396 R N -1.256 119.304 120.500 0.100 0.000 2.637 396 R HA 0.637 4.977 4.340 0.001 0.000 0.291 396 R C -0.829 175.671 176.300 0.334 0.000 0.963 396 R CA -0.912 55.325 56.100 0.228 0.000 0.901 396 R CB 1.482 31.859 30.300 0.129 0.000 1.160 396 R HN 0.151 nan 8.270 nan 0.000 0.457 397 F N 1.688 121.777 119.950 0.233 0.000 2.421 397 F HA 0.333 4.861 4.527 0.001 0.000 0.337 397 F C -0.589 175.219 175.800 0.014 0.000 1.105 397 F CA -0.338 57.740 58.000 0.130 0.000 1.049 397 F CB 1.295 40.283 39.000 -0.020 0.000 1.139 397 F HN 0.435 nan 8.300 nan 0.000 0.479 398 E N 6.156 125.881 120.200 -0.792 0.000 2.290 398 E HA 0.295 4.645 4.350 0.001 0.000 0.274 398 E C -1.114 175.127 176.600 -0.598 0.000 0.889 398 E CA -1.032 55.101 56.400 -0.445 0.000 0.760 398 E CB 1.886 31.526 29.700 -0.101 0.000 1.206 398 E HN 0.423 nan 8.360 nan 0.000 0.419 399 M N 1.963 121.368 119.600 -0.324 0.000 2.200 399 M HA 0.242 4.723 4.480 0.001 0.000 0.355 399 M C 0.277 176.524 176.300 -0.087 0.000 1.283 399 M CA 0.071 55.267 55.300 -0.173 0.000 1.124 399 M CB 0.081 32.698 32.600 0.028 0.000 1.625 399 M HN 0.326 nan 8.290 nan 0.000 0.463 400 R N 3.167 123.625 120.500 -0.070 0.000 2.421 400 R HA 0.212 4.552 4.340 0.001 0.000 0.305 400 R C -2.141 174.162 176.300 0.004 0.000 1.039 400 R CA -1.363 54.722 56.100 -0.025 0.000 1.003 400 R CB -0.332 29.960 30.300 -0.013 0.000 0.959 400 R HN 0.365 nan 8.270 nan 0.000 0.427 401 P HA -0.059 nan 4.420 nan 0.000 0.269 401 P C -0.618 176.699 177.300 0.029 0.000 1.217 401 P CA -0.085 63.027 63.100 0.021 0.000 0.783 401 P CB 0.324 32.033 31.700 0.014 0.000 0.898 402 N N -2.025 116.697 118.700 0.037 0.000 2.707 402 N HA -0.149 4.591 4.740 0.001 0.000 0.253 402 N C -0.467 175.075 175.510 0.053 0.000 0.998 402 N CA 0.693 53.769 53.050 0.044 0.000 0.751 402 N CB -2.523 35.985 38.487 0.036 0.000 0.920 402 N HN 0.181 nan 8.380 nan 0.000 0.539 403 V N -3.369 116.582 119.914 0.061 0.000 2.383 403 V HA 0.448 4.568 4.120 0.001 0.000 0.275 403 V C 0.497 176.657 176.094 0.110 0.000 1.036 403 V CA -1.042 61.303 62.300 0.075 0.000 0.889 403 V CB 1.742 33.601 31.823 0.060 0.000 0.985 403 V HN 0.095 nan 8.190 nan 0.000 0.459 404 K N 4.503 124.977 120.400 0.122 0.000 2.292 404 K HA 0.280 4.601 4.320 0.001 0.000 0.290 404 K C -1.178 175.564 176.600 0.235 0.000 1.083 404 K CA 0.143 56.518 56.287 0.146 0.000 0.918 404 K CB 0.478 33.044 32.500 0.110 0.000 1.089 404 K HN 0.901 nan 8.250 nan 0.000 0.473 405 Y N 5.499 125.838 120.300 0.065 0.000 2.628 405 Y HA 0.190 4.741 4.550 0.001 0.000 0.354 405 Y C -1.633 174.317 175.900 0.083 0.000 1.061 405 Y CA -2.193 55.948 58.100 0.069 0.000 1.251 405 Y CB 1.074 39.564 38.460 0.049 0.000 1.098 405 Y HN 0.428 nan 8.280 nan 0.000 0.626 406 P HA -0.077 nan 4.420 nan 0.000 0.217 406 P C -0.219 177.101 177.300 0.032 0.000 1.151 406 P CA 1.295 64.410 63.100 0.025 0.000 0.828 406 P CB 0.841 32.570 31.700 0.048 0.000 0.788 407 W N -0.587 120.487 121.300 -0.376 0.000 3.217 407 W HA 0.513 5.173 4.660 0.001 0.000 0.323 407 W C -1.190 174.972 176.519 -0.595 0.000 1.216 407 W CA 0.645 57.785 57.345 -0.341 0.000 1.194 407 W CB 1.899 31.248 29.460 -0.185 0.000 1.397 407 W HN 0.282 nan 8.180 nan 0.000 0.537 408 G N 4.035 112.074 108.800 -1.268 0.000 2.345 408 G HA2 0.101 4.061 3.960 0.001 0.000 0.310 408 G HA3 0.101 4.061 3.960 0.001 0.000 0.310 408 G C -2.561 172.049 174.900 -0.482 0.000 1.476 408 G CA -0.376 44.118 45.100 -1.010 0.000 0.978 408 G HN 0.299 nan 8.290 nan 0.000 0.656 409 P HA -0.022 nan 4.420 nan 0.000 0.222 409 P C 1.799 179.114 177.300 0.026 0.000 1.147 409 P CA 0.714 63.748 63.100 -0.109 0.000 0.790 409 P CB 0.233 31.892 31.700 -0.069 0.000 0.780 410 L N -0.962 120.363 121.223 0.171 0.000 2.610 410 L HA 0.022 4.363 4.340 0.001 0.000 0.232 410 L C 2.409 179.348 176.870 0.115 0.000 1.149 410 L CA 0.655 55.524 54.840 0.047 0.000 0.872 410 L CB -0.491 41.366 42.059 -0.336 0.000 0.992 410 L HN -0.135 nan 8.230 nan 0.000 0.447 411 K N -0.073 120.458 120.400 0.218 0.000 2.365 411 K HA 0.089 4.410 4.320 0.001 0.000 0.197 411 K C 0.523 177.149 176.600 0.042 0.000 1.042 411 K CA 0.240 56.609 56.287 0.137 0.000 0.987 411 K CB 0.178 32.726 32.500 0.079 0.000 0.779 411 K HN 0.106 nan 8.250 nan 0.000 0.484 412 L N 0.789 122.021 121.223 0.015 0.000 2.456 412 L HA 0.215 4.555 4.340 0.001 0.000 0.257 412 L C 0.537 177.413 176.870 0.009 0.000 1.162 412 L CA 0.090 54.928 54.840 -0.003 0.000 0.808 412 L CB 0.420 42.464 42.059 -0.025 0.000 1.136 412 L HN -0.140 nan 8.230 nan 0.000 0.466 413 R N 1.749 122.251 120.500 0.004 0.000 2.246 413 R HA 0.420 4.760 4.340 0.001 0.000 0.332 413 R C -0.529 175.782 176.300 0.019 0.000 0.974 413 R CA -0.903 55.214 56.100 0.029 0.000 0.837 413 R CB 0.945 31.254 30.300 0.016 0.000 1.145 413 R HN 0.390 nan 8.270 nan 0.000 0.467 414 I N 2.065 122.669 120.570 0.057 0.000 2.948 414 I HA -0.070 4.100 4.170 0.001 0.000 0.290 414 I C 0.393 176.453 176.117 -0.094 0.000 1.226 414 I CA 1.059 62.306 61.300 -0.089 0.000 1.413 414 I CB 0.278 38.126 38.000 -0.253 0.000 1.352 414 I HN 0.521 nan 8.210 nan 0.000 0.597 415 D N 3.964 124.253 120.400 -0.185 0.000 2.763 415 D HA 0.129 4.769 4.640 0.001 0.000 0.235 415 D C 0.150 176.334 176.300 -0.193 0.000 1.334 415 D CA -0.295 53.617 54.000 -0.147 0.000 0.950 415 D CB 1.483 42.222 40.800 -0.100 0.000 1.433 415 D HN 0.538 nan 8.370 nan 0.000 0.580 416 E N 0.921 121.016 120.200 -0.174 0.000 2.335 416 E HA 0.055 4.405 4.350 0.001 0.000 0.191 416 E C -0.186 176.341 176.600 -0.122 0.000 1.077 416 E CA -0.288 56.010 56.400 -0.171 0.000 1.010 416 E CB -0.162 29.436 29.700 -0.170 0.000 1.141 416 E HN 0.126 nan 8.360 nan 0.000 0.452 417 N N 2.023 120.659 118.700 -0.107 0.000 2.322 417 N HA 0.057 4.797 4.740 0.001 0.000 0.216 417 N C -0.114 175.347 175.510 -0.083 0.000 1.144 417 N CA 0.095 53.096 53.050 -0.083 0.000 0.830 417 N CB 0.133 38.579 38.487 -0.068 0.000 1.034 417 N HN 0.160 nan 8.380 nan 0.000 0.484 418 R N 0.000 120.441 120.500 -0.098 0.000 2.786 418 R HA 0.000 4.340 4.340 0.001 0.000 0.208 418 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 418 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 418 R HN 0.000 nan 8.270 nan 0.000 0.535