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 3jrm_1_D DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.428 177.584 -0.260 0.000 1.274 7 A CA 0.000 51.934 52.037 -0.172 0.000 0.836 7 A CB 0.000 18.920 19.000 -0.134 0.000 0.831 8 Y N -0.025 120.307 120.300 0.054 0.000 2.718 8 Y HA 0.315 4.865 4.550 0.000 0.000 0.322 8 Y C 1.386 177.367 175.900 0.136 0.000 1.122 8 Y CA 0.337 58.500 58.100 0.105 0.000 1.348 8 Y CB 0.406 38.970 38.460 0.172 0.000 1.174 8 Y HN 0.568 nan 8.280 nan 0.000 0.523 9 D N -1.215 119.280 120.400 0.159 0.000 2.486 9 D HA 0.113 4.753 4.640 0.000 0.000 0.243 9 D C 1.635 177.993 176.300 0.097 0.000 1.146 9 D CA 0.400 54.475 54.000 0.126 0.000 0.821 9 D CB 0.652 41.512 40.800 0.099 0.000 1.201 9 D HN -0.051 nan 8.370 nan 0.000 0.525 10 R N 0.116 120.652 120.500 0.061 0.000 2.476 10 R HA 0.561 4.901 4.340 0.000 0.000 0.276 10 R C -0.172 176.141 176.300 0.022 0.000 0.941 10 R CA -0.030 56.099 56.100 0.048 0.000 1.088 10 R CB 1.051 31.364 30.300 0.022 0.000 1.216 10 R HN 0.048 nan 8.270 nan 0.000 0.533 11 A N 0.721 123.543 122.820 0.005 0.000 2.408 11 A HA 0.392 4.712 4.320 0.000 0.000 0.295 11 A C 0.547 178.100 177.584 -0.052 0.000 1.040 11 A CA -0.602 51.423 52.037 -0.019 0.000 0.707 11 A CB 1.031 20.019 19.000 -0.020 0.000 1.235 11 A HN 0.030 nan 8.150 nan 0.000 0.418 12 I N 2.492 123.024 120.570 -0.063 0.000 2.502 12 I HA -0.176 3.994 4.170 0.000 0.000 0.258 12 I C 2.229 178.250 176.117 -0.160 0.000 1.172 12 I CA 2.706 63.944 61.300 -0.102 0.000 1.430 12 I CB 0.128 38.083 38.000 -0.075 0.000 1.086 12 I HN 0.732 nan 8.210 nan 0.000 0.440 13 T N -3.271 111.204 114.554 -0.131 0.000 3.086 13 T HA 0.242 4.592 4.350 0.000 0.000 0.250 13 T C 0.479 175.091 174.700 -0.147 0.000 1.074 13 T CA -0.185 61.822 62.100 -0.156 0.000 0.988 13 T CB -0.533 68.276 68.868 -0.098 0.000 0.988 13 T HN -0.062 nan 8.240 nan 0.000 0.530 14 V N 2.387 122.225 119.914 -0.126 0.000 2.370 14 V HA 0.462 4.582 4.120 0.000 0.000 0.283 14 V C -0.461 175.592 176.094 -0.069 0.000 1.023 14 V CA -1.167 61.119 62.300 -0.022 0.000 0.857 14 V CB 0.450 32.308 31.823 0.057 0.000 0.985 14 V HN 0.334 nan 8.190 nan 0.000 0.443 15 F N 3.156 123.125 119.950 0.032 0.000 2.399 15 F HA 0.362 4.889 4.527 0.000 0.000 0.342 15 F C 1.217 177.039 175.800 0.038 0.000 1.106 15 F CA 0.213 58.206 58.000 -0.011 0.000 1.196 15 F CB 1.369 40.344 39.000 -0.041 0.000 1.163 15 F HN 0.598 nan 8.300 nan 0.000 0.547 16 S N 3.047 118.840 115.700 0.156 0.000 2.614 16 S HA 0.257 4.727 4.470 0.000 0.000 0.265 16 S C -1.909 172.603 174.600 -0.147 0.000 1.303 16 S CA -1.068 57.091 58.200 -0.069 0.000 1.000 16 S CB 1.115 64.349 63.200 0.056 0.000 0.935 16 S HN 0.402 nan 8.310 nan 0.000 0.551 17 P HA -0.053 nan 4.420 nan 0.000 0.221 17 P C 0.239 177.468 177.300 -0.118 0.000 1.145 17 P CA 1.078 64.055 63.100 -0.204 0.000 0.795 17 P CB -0.081 31.474 31.700 -0.242 0.000 0.775 18 D N -1.719 118.625 120.400 -0.093 0.000 2.339 18 D HA 0.127 4.767 4.640 0.000 0.000 0.217 18 D C 1.162 177.422 176.300 -0.067 0.000 1.050 18 D CA 0.623 54.585 54.000 -0.063 0.000 0.856 18 D CB -0.162 40.620 40.800 -0.030 0.000 0.922 18 D HN 0.144 nan 8.370 nan 0.000 0.518 19 G N 1.843 110.613 108.800 -0.050 0.000 2.248 19 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 19 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 19 G C -0.027 174.940 174.900 0.112 0.000 1.082 19 G CA -0.384 44.714 45.100 -0.004 0.000 0.863 19 G HN 0.261 nan 8.290 nan 0.000 0.495 20 R N -1.150 119.344 120.500 -0.010 0.000 2.778 20 R HA 0.728 5.068 4.340 0.000 0.000 0.277 20 R C -0.047 176.009 176.300 -0.406 0.000 0.977 20 R CA -0.947 54.962 56.100 -0.319 0.000 0.950 20 R CB 1.426 31.264 30.300 -0.770 0.000 1.165 20 R HN 0.159 nan 8.270 nan 0.000 0.474 21 L N 3.251 124.188 121.223 -0.476 0.000 2.387 21 L HA 0.288 4.628 4.340 0.000 0.000 0.259 21 L C 0.160 176.786 176.870 -0.407 0.000 1.050 21 L CA -0.272 54.312 54.840 -0.426 0.000 0.922 21 L CB 0.580 42.404 42.059 -0.392 0.000 1.280 21 L HN 0.662 nan 8.230 nan 0.000 0.449 22 F N 0.375 120.163 119.950 -0.271 0.000 2.234 22 F HA -0.187 4.340 4.527 0.000 0.000 0.299 22 F C 2.470 177.779 175.800 -0.817 0.000 1.087 22 F CA 1.026 58.721 58.000 -0.508 0.000 1.340 22 F CB -0.105 38.587 39.000 -0.513 0.000 1.031 22 F HN 0.475 nan 8.300 nan 0.000 0.500 23 Q N 0.396 119.984 119.800 -0.352 0.000 2.124 23 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 23 Q C 2.184 178.117 176.000 -0.113 0.000 0.977 23 Q CA 1.456 57.118 55.803 -0.234 0.000 0.850 23 Q CB -0.453 28.232 28.738 -0.089 0.000 0.901 23 Q HN 0.273 nan 8.270 nan 0.000 0.429 24 V N 0.384 120.224 119.914 -0.124 0.000 2.427 24 V HA -0.215 3.905 4.120 0.000 0.000 0.248 24 V C 1.891 177.980 176.094 -0.008 0.000 1.051 24 V CA 2.018 64.287 62.300 -0.052 0.000 1.048 24 V CB -0.469 31.308 31.823 -0.077 0.000 0.666 24 V HN 0.404 nan 8.190 nan 0.000 0.456 25 E N -0.987 119.185 120.200 -0.046 0.000 2.150 25 E HA -0.169 4.181 4.350 0.000 0.000 0.193 25 E C 2.096 178.841 176.600 0.242 0.000 0.985 25 E CA 1.262 57.703 56.400 0.067 0.000 0.814 25 E CB -0.164 29.577 29.700 0.069 0.000 0.752 25 E HN 0.744 nan 8.360 nan 0.000 0.466 26 Y N 0.119 120.477 120.300 0.097 0.000 2.263 26 Y HA -0.114 4.437 4.550 0.000 0.000 0.292 26 Y C 2.585 178.516 175.900 0.052 0.000 1.130 26 Y CA -0.038 58.106 58.100 0.074 0.000 1.179 26 Y CB -0.046 38.456 38.460 0.070 0.000 0.998 26 Y HN 0.094 nan 8.280 nan 0.000 0.532 27 A N 0.936 123.879 122.820 0.205 0.000 1.948 27 A HA -0.270 4.051 4.320 0.000 0.000 0.220 27 A C 2.067 179.718 177.584 0.111 0.000 1.177 27 A CA 1.852 53.967 52.037 0.130 0.000 0.636 27 A CB -0.665 18.394 19.000 0.098 0.000 0.815 27 A HN 0.391 nan 8.150 nan 0.000 0.449 28 R N -0.536 120.032 120.500 0.114 0.000 2.152 28 R HA -0.085 4.255 4.340 0.000 0.000 0.232 28 R C 1.900 178.252 176.300 0.086 0.000 1.117 28 R CA 1.235 57.390 56.100 0.092 0.000 0.981 28 R CB -0.092 30.261 30.300 0.088 0.000 0.870 28 R HN 0.516 nan 8.270 nan 0.000 0.451 29 E N 0.116 120.380 120.200 0.106 0.000 2.152 29 E HA -0.107 4.243 4.350 0.000 0.000 0.192 29 E C 1.946 178.574 176.600 0.046 0.000 0.983 29 E CA 1.088 57.530 56.400 0.070 0.000 0.818 29 E CB -0.161 29.575 29.700 0.061 0.000 0.758 29 E HN 0.351 nan 8.360 nan 0.000 0.467 30 A N 1.179 124.031 122.820 0.054 0.000 1.948 30 A HA -0.172 4.148 4.320 0.000 0.000 0.220 30 A C 2.580 180.182 177.584 0.029 0.000 1.177 30 A CA 1.570 53.630 52.037 0.038 0.000 0.636 30 A CB -0.700 18.329 19.000 0.049 0.000 0.815 30 A HN 0.148 nan 8.150 nan 0.000 0.449 31 V N 0.034 119.969 119.914 0.034 0.000 2.407 31 V HA -0.269 3.851 4.120 0.000 0.000 0.248 31 V C 2.312 178.411 176.094 0.010 0.000 1.055 31 V CA 2.277 64.590 62.300 0.021 0.000 1.049 31 V CB -0.705 31.133 31.823 0.025 0.000 0.662 31 V HN 0.560 nan 8.190 nan 0.000 0.455 32 K N 0.202 120.611 120.400 0.015 0.000 2.280 32 K HA -0.128 4.193 4.320 0.000 0.000 0.202 32 K C 1.960 178.560 176.600 0.000 0.000 1.047 32 K CA 0.977 57.269 56.287 0.008 0.000 0.942 32 K CB -0.156 32.352 32.500 0.014 0.000 0.739 32 K HN 0.472 nan 8.250 nan 0.000 0.457 33 K N 0.630 121.031 120.400 0.001 0.000 2.486 33 K HA 0.008 4.328 4.320 0.000 0.000 0.194 33 K C 1.042 177.637 176.600 -0.008 0.000 1.033 33 K CA 0.250 56.535 56.287 -0.004 0.000 1.004 33 K CB 0.221 32.720 32.500 -0.002 0.000 0.798 33 K HN 0.104 nan 8.250 nan 0.000 0.495 34 G N 1.386 110.180 108.800 -0.010 0.000 2.507 34 G HA2 0.157 4.117 3.960 0.000 0.000 0.271 34 G HA3 0.157 4.117 3.960 0.000 0.000 0.271 34 G C -0.162 174.723 174.900 -0.024 0.000 1.189 34 G CA -0.585 44.504 45.100 -0.018 0.000 0.859 34 G HN 0.169 nan 8.290 nan 0.000 0.542 35 S N -0.030 115.652 115.700 -0.030 0.000 2.592 35 S HA 0.397 4.868 4.470 0.000 0.000 0.271 35 S C 0.480 175.053 174.600 -0.045 0.000 1.326 35 S CA -0.457 57.722 58.200 -0.035 0.000 1.024 35 S CB 0.993 64.171 63.200 -0.035 0.000 0.921 35 S HN 0.570 nan 8.310 nan 0.000 0.527 36 T N 2.288 116.812 114.554 -0.049 0.000 2.919 36 T HA 0.577 4.927 4.350 0.000 0.000 0.302 36 T C 0.215 174.873 174.700 -0.070 0.000 1.031 36 T CA 0.088 62.152 62.100 -0.059 0.000 1.127 36 T CB 0.637 69.468 68.868 -0.062 0.000 0.952 36 T HN 1.074 nan 8.240 nan 0.000 0.540 37 A N 2.267 125.040 122.820 -0.079 0.000 2.515 37 A HA 0.890 5.211 4.320 0.000 0.000 0.296 37 A C -1.238 176.288 177.584 -0.097 0.000 1.094 37 A CA -1.001 50.983 52.037 -0.088 0.000 0.718 37 A CB 1.258 20.204 19.000 -0.090 0.000 1.307 37 A HN 0.897 nan 8.150 nan 0.000 0.408 38 L N -1.807 119.357 121.223 -0.098 0.000 2.568 38 L HA 1.033 5.373 4.340 0.000 0.000 0.257 38 L C -0.220 176.601 176.870 -0.081 0.000 1.024 38 L CA -0.272 54.507 54.840 -0.102 0.000 0.854 38 L CB 1.705 43.704 42.059 -0.101 0.000 1.460 38 L HN 1.239 nan 8.230 nan 0.000 0.409 39 G N 1.286 110.040 108.800 -0.077 0.000 2.659 39 G HA2 0.764 4.725 3.960 0.000 0.000 0.296 39 G HA3 0.764 4.725 3.960 0.000 0.000 0.296 39 G C -1.310 173.574 174.900 -0.027 0.000 1.369 39 G CA -0.661 44.422 45.100 -0.028 0.000 0.937 39 G HN 1.098 nan 8.290 nan 0.000 0.485 40 M N 0.246 119.874 119.600 0.046 0.000 2.421 40 M HA 0.595 5.076 4.480 0.000 0.000 0.287 40 M C -1.233 175.180 176.300 0.188 0.000 1.183 40 M CA -1.042 54.302 55.300 0.073 0.000 0.916 40 M CB 2.465 35.141 32.600 0.127 0.000 1.701 40 M HN 0.221 nan 8.290 nan 0.000 0.470 41 K N 2.763 123.255 120.400 0.153 0.000 2.326 41 K HA 0.536 4.856 4.320 0.000 0.000 0.275 41 K C -0.983 175.803 176.600 0.310 0.000 1.018 41 K CA 0.070 56.436 56.287 0.131 0.000 0.962 41 K CB 0.645 33.186 32.500 0.068 0.000 0.953 41 K HN 0.646 nan 8.250 nan 0.000 0.475 42 F N -1.211 118.805 119.950 0.109 0.000 2.922 42 F HA 0.623 5.150 4.527 0.000 0.000 0.345 42 F C -0.667 175.163 175.800 0.050 0.000 1.209 42 F CA -1.637 56.413 58.000 0.083 0.000 1.018 42 F CB 0.210 39.251 39.000 0.070 0.000 1.472 42 F HN 0.392 nan 8.300 nan 0.000 0.521 43 A N 1.325 124.338 122.820 0.321 0.000 2.513 43 A HA 0.185 4.505 4.320 0.000 0.000 0.274 43 A C 0.265 177.838 177.584 -0.019 0.000 1.115 43 A CA 0.621 52.743 52.037 0.142 0.000 0.792 43 A CB -2.030 17.090 19.000 0.199 0.000 1.053 43 A HN 0.932 nan 8.150 nan 0.000 0.515 44 N N 0.185 118.812 118.700 -0.122 0.000 2.725 44 N HA -0.177 4.563 4.740 0.000 0.000 0.249 44 N C 0.267 175.572 175.510 -0.342 0.000 1.103 44 N CA 1.319 54.273 53.050 -0.161 0.000 0.707 44 N CB -0.818 37.639 38.487 -0.050 0.000 1.043 44 N HN 1.334 nan 8.380 nan 0.000 0.553 45 G N -1.941 106.438 108.800 -0.702 0.000 2.488 45 G HA2 0.631 4.591 3.960 0.000 0.000 0.301 45 G HA3 0.631 4.591 3.960 0.000 0.000 0.301 45 G C -1.850 172.425 174.900 -1.042 0.000 1.339 45 G CA -0.026 44.466 45.100 -1.013 0.000 0.803 45 G HN 0.440 nan 8.290 nan 0.000 0.482 46 V N -0.352 119.204 119.914 -0.596 0.000 3.048 46 V HA 0.817 4.937 4.120 0.000 0.000 0.303 46 V C -1.555 174.646 176.094 0.177 0.000 1.214 46 V CA -0.496 61.731 62.300 -0.121 0.000 0.984 46 V CB 1.923 33.720 31.823 -0.043 0.000 1.054 46 V HN 1.611 nan 8.190 nan 0.000 0.430 47 L N 4.199 125.586 121.223 0.273 0.000 2.359 47 L HA 0.879 5.219 4.340 0.000 0.000 0.256 47 L C -1.625 175.314 176.870 0.115 0.000 1.026 47 L CA -0.709 54.264 54.840 0.222 0.000 0.828 47 L CB 2.104 44.269 42.059 0.178 0.000 1.406 47 L HN 0.557 nan 8.230 nan 0.000 0.413 48 L N 1.941 123.198 121.223 0.057 0.000 2.408 48 L HA 0.684 5.024 4.340 0.000 0.000 0.268 48 L C -1.032 175.781 176.870 -0.096 0.000 0.986 48 L CA -0.461 54.373 54.840 -0.009 0.000 0.820 48 L CB 2.242 44.305 42.059 0.007 0.000 1.303 48 L HN 0.595 nan 8.230 nan 0.000 0.411 49 I N 1.440 121.943 120.570 -0.111 0.000 2.533 49 I HA 0.409 4.580 4.170 0.000 0.000 0.290 49 I C -0.481 175.568 176.117 -0.114 0.000 1.056 49 I CA -0.354 60.860 61.300 -0.144 0.000 1.057 49 I CB 2.291 40.191 38.000 -0.166 0.000 1.240 49 I HN 0.466 nan 8.210 nan 0.000 0.423 50 S N 3.795 119.431 115.700 -0.107 0.000 2.561 50 S HA 0.328 4.798 4.470 0.000 0.000 0.303 50 S C -0.927 173.626 174.600 -0.078 0.000 1.110 50 S CA -0.645 57.502 58.200 -0.089 0.000 1.034 50 S CB 1.269 64.420 63.200 -0.082 0.000 1.010 50 S HN 0.615 nan 8.310 nan 0.000 0.482 51 D N 2.911 123.267 120.400 -0.073 0.000 2.399 51 D HA 0.247 4.887 4.640 0.000 0.000 0.241 51 D C -0.562 175.708 176.300 -0.050 0.000 1.133 51 D CA 0.307 54.271 54.000 -0.059 0.000 0.890 51 D CB 0.593 41.359 40.800 -0.057 0.000 1.201 51 D HN 0.566 nan 8.370 nan 0.000 0.432 52 K N 1.975 122.351 120.400 -0.040 0.000 2.535 52 K HA 0.253 4.573 4.320 0.000 0.000 0.253 52 K C -0.494 176.090 176.600 -0.027 0.000 0.953 52 K CA -0.969 55.299 56.287 -0.033 0.000 0.863 52 K CB 1.265 33.748 32.500 -0.028 0.000 1.111 52 K HN 0.232 nan 8.250 nan 0.000 0.431 53 K N 1.786 122.171 120.400 -0.025 0.000 2.062 53 K HA 0.050 4.370 4.320 0.000 0.000 0.251 53 K C -0.219 176.371 176.600 -0.016 0.000 1.113 53 K CA -0.409 55.866 56.287 -0.020 0.000 1.096 53 K CB -0.479 32.009 32.500 -0.019 0.000 1.099 53 K HN 0.209 nan 8.250 nan 0.000 0.350 54 V N 3.511 123.417 119.914 -0.015 0.000 2.614 54 V HA 0.101 4.222 4.120 0.000 0.000 0.291 54 V C 0.797 176.886 176.094 -0.009 0.000 1.049 54 V CA -0.452 61.842 62.300 -0.011 0.000 1.038 54 V CB 0.416 32.234 31.823 -0.009 0.000 0.980 54 V HN 0.944 nan 8.190 nan 0.000 0.481 55 R N 1.315 121.810 120.500 -0.008 0.000 2.494 55 R HA 0.551 4.891 4.340 0.000 0.000 0.400 55 R C -0.161 176.136 176.300 -0.005 0.000 0.856 55 R CA 0.189 56.285 56.100 -0.007 0.000 1.112 55 R CB 0.507 30.802 30.300 -0.008 0.000 1.697 55 R HN 0.685 nan 8.270 nan 0.000 0.544 56 S N 0.463 116.160 115.700 -0.005 0.000 2.884 56 S HA 0.021 4.491 4.470 0.000 0.000 0.274 56 S C -0.291 174.308 174.600 -0.003 0.000 0.782 56 S CA -0.530 57.667 58.200 -0.003 0.000 0.854 56 S CB 0.317 63.515 63.200 -0.003 0.000 1.076 56 S HN 0.526 nan 8.310 nan 0.000 0.525 57 R N 3.297 123.796 120.500 -0.002 0.000 2.276 57 R HA 0.245 4.585 4.340 0.000 0.000 0.203 57 R C 1.458 177.758 176.300 -0.001 0.000 1.017 57 R CA 0.908 57.008 56.100 -0.001 0.000 1.010 57 R CB -0.469 29.831 30.300 -0.001 0.000 0.900 57 R HN 0.586 nan 8.270 nan 0.000 0.469 58 L N 0.931 122.153 121.223 -0.001 0.000 2.478 58 L HA 0.135 4.475 4.340 0.000 0.000 0.223 58 L C 0.979 177.848 176.870 -0.002 0.000 1.140 58 L CA 0.090 54.930 54.840 -0.001 0.000 0.842 58 L CB -0.201 41.857 42.059 -0.001 0.000 0.953 58 L HN 0.155 nan 8.230 nan 0.000 0.452 59 I N 0.527 121.096 120.570 -0.002 0.000 2.779 59 I HA 0.005 4.176 4.170 0.000 0.000 0.285 59 I C 0.736 176.852 176.117 -0.002 0.000 1.134 59 I CA 0.176 61.474 61.300 -0.003 0.000 1.398 59 I CB 0.708 38.706 38.000 -0.004 0.000 1.404 59 I HN 0.059 nan 8.210 nan 0.000 0.587 60 E N 5.112 125.311 120.200 -0.002 0.000 2.152 60 E HA 0.036 4.386 4.350 0.000 0.000 0.285 60 E C 0.627 177.225 176.600 -0.003 0.000 1.043 60 E CA -0.205 56.194 56.400 -0.002 0.000 0.839 60 E CB 1.545 31.244 29.700 -0.002 0.000 1.069 60 E HN 0.455 nan 8.360 nan 0.000 0.399 61 Q N 4.350 124.149 119.800 -0.002 0.000 2.033 61 Q HA -0.149 4.191 4.340 0.000 0.000 0.196 61 Q C 0.986 176.984 176.000 -0.002 0.000 0.970 61 Q CA 1.543 57.345 55.803 -0.002 0.000 0.828 61 Q CB 0.039 28.777 28.738 -0.000 0.000 0.895 61 Q HN 0.463 nan 8.270 nan 0.000 0.440 62 N N 0.545 119.245 118.700 0.000 0.000 2.430 62 N HA -0.100 4.640 4.740 0.000 0.000 0.186 62 N C 1.262 176.771 175.510 -0.002 0.000 1.032 62 N CA 1.031 54.082 53.050 0.002 0.000 0.893 62 N CB -0.457 38.033 38.487 0.004 0.000 0.957 62 N HN 0.061 nan 8.380 nan 0.000 0.442 63 S N 0.225 115.922 115.700 -0.004 0.000 2.218 63 S HA 0.341 4.811 4.470 0.000 0.000 0.225 63 S C -0.008 174.586 174.600 -0.010 0.000 1.243 63 S CA -0.573 57.623 58.200 -0.006 0.000 1.057 63 S CB -0.254 62.944 63.200 -0.005 0.000 0.985 63 S HN 0.190 nan 8.310 nan 0.000 0.434 64 I N 2.357 122.921 120.570 -0.011 0.000 3.252 64 I HA 0.059 4.229 4.170 0.000 0.000 0.331 64 I C 0.208 176.313 176.117 -0.019 0.000 1.237 64 I CA 0.559 61.850 61.300 -0.014 0.000 1.436 64 I CB -1.412 36.581 38.000 -0.012 0.000 1.338 64 I HN 0.500 nan 8.210 nan 0.000 0.512 65 E N 4.989 125.173 120.200 -0.026 0.000 2.375 65 E HA 0.410 4.760 4.350 0.000 0.000 0.280 65 E C -0.696 175.877 176.600 -0.045 0.000 0.972 65 E CA -1.037 55.343 56.400 -0.033 0.000 0.782 65 E CB 1.429 31.111 29.700 -0.029 0.000 1.229 65 E HN 0.442 nan 8.360 nan 0.000 0.439 66 K N 1.143 121.510 120.400 -0.054 0.000 2.186 66 K HA 0.220 4.541 4.320 0.000 0.000 0.202 66 K C 0.848 177.395 176.600 -0.089 0.000 1.052 66 K CA 0.481 56.727 56.287 -0.068 0.000 0.965 66 K CB 0.054 32.513 32.500 -0.068 0.000 0.746 66 K HN 0.510 nan 8.250 nan 0.000 0.457 67 I N 2.900 123.417 120.570 -0.089 0.000 2.496 67 I HA 0.014 4.184 4.170 0.000 0.000 0.285 67 I C -0.002 176.046 176.117 -0.115 0.000 1.080 67 I CA 0.099 61.331 61.300 -0.114 0.000 1.404 67 I CB 0.718 38.653 38.000 -0.108 0.000 1.403 67 I HN 0.035 nan 8.210 nan 0.000 0.539 68 Q N 6.753 126.469 119.800 -0.141 0.000 2.304 68 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 68 Q C -0.834 175.073 176.000 -0.155 0.000 1.035 68 Q CA -0.821 54.908 55.803 -0.122 0.000 0.781 68 Q CB 3.064 31.745 28.738 -0.095 0.000 1.261 68 Q HN 0.579 nan 8.270 nan 0.000 0.444 69 L N 3.253 124.386 121.223 -0.151 0.000 2.410 69 L HA 0.085 4.425 4.340 0.000 0.000 0.273 69 L C 1.282 178.108 176.870 -0.074 0.000 1.152 69 L CA -0.185 54.554 54.840 -0.167 0.000 0.855 69 L CB 0.346 42.321 42.059 -0.140 0.000 1.129 69 L HN 0.568 nan 8.230 nan 0.000 0.463 70 I N 0.993 121.545 120.570 -0.030 0.000 2.494 70 I HA 0.012 4.182 4.170 0.000 0.000 0.250 70 I C 0.777 176.918 176.117 0.040 0.000 1.112 70 I CA 1.009 62.335 61.300 0.043 0.000 1.438 70 I CB -0.891 37.191 38.000 0.137 0.000 1.111 70 I HN 0.719 nan 8.210 nan 0.000 0.431 71 D N -1.200 119.230 120.400 0.050 0.000 3.158 71 D HA 0.079 4.719 4.640 0.000 0.000 0.314 71 D C 0.311 176.615 176.300 0.008 0.000 1.308 71 D CA -0.379 53.649 54.000 0.046 0.000 1.001 71 D CB 0.249 41.109 40.800 0.100 0.000 1.389 71 D HN -0.285 nan 8.370 nan 0.000 0.595 72 D N -1.499 118.859 120.400 -0.070 0.000 2.312 72 D HA -0.028 4.612 4.640 0.000 0.000 0.211 72 D C 0.534 176.654 176.300 -0.300 0.000 0.964 72 D CA 1.100 54.933 54.000 -0.278 0.000 0.877 72 D CB -0.031 40.429 40.800 -0.568 0.000 0.924 72 D HN 0.381 nan 8.370 nan 0.000 0.515 73 Y N -0.714 119.715 120.300 0.215 0.000 2.481 73 Y HA 0.299 4.849 4.550 0.000 0.000 0.247 73 Y C 0.041 176.150 175.900 0.349 0.000 1.151 73 Y CA -0.331 57.915 58.100 0.244 0.000 1.238 73 Y CB 1.174 39.708 38.460 0.122 0.000 1.179 73 Y HN -0.328 nan 8.280 nan 0.000 0.524 74 V N 0.253 120.426 119.914 0.432 0.000 2.777 74 V HA 0.820 4.940 4.120 0.000 0.000 0.306 74 V C -0.588 175.566 176.094 0.100 0.000 1.112 74 V CA -1.181 61.331 62.300 0.353 0.000 0.917 74 V CB 1.419 33.400 31.823 0.262 0.000 1.018 74 V HN 0.089 nan 8.190 nan 0.000 0.426 75 A N 3.119 125.943 122.820 0.006 0.000 2.479 75 A HA 1.086 5.406 4.320 0.000 0.000 0.296 75 A C -0.534 176.996 177.584 -0.089 0.000 1.121 75 A CA -0.249 51.641 52.037 -0.246 0.000 0.743 75 A CB 2.126 20.665 19.000 -0.767 0.000 1.323 75 A HN 1.828 nan 8.150 nan 0.000 0.415 76 A N -0.084 122.613 122.820 -0.205 0.000 2.475 76 A HA 0.752 5.072 4.320 0.000 0.000 0.301 76 A C -0.614 176.803 177.584 -0.277 0.000 1.059 76 A CA -0.229 51.587 52.037 -0.368 0.000 0.710 76 A CB 1.281 19.899 19.000 -0.637 0.000 1.288 76 A HN 2.041 nan 8.150 nan 0.000 0.408 77 V N -0.303 119.450 119.914 -0.268 0.000 2.815 77 V HA 0.943 5.063 4.120 0.000 0.000 0.314 77 V C 0.142 176.111 176.094 -0.209 0.000 1.064 77 V CA -0.085 62.098 62.300 -0.194 0.000 0.952 77 V CB 1.215 32.955 31.823 -0.139 0.000 1.020 77 V HN 1.340 nan 8.190 nan 0.000 0.439 78 T N -0.567 113.895 114.554 -0.153 0.000 2.916 78 T HA 0.815 5.165 4.350 0.000 0.000 0.292 78 T C -0.429 174.220 174.700 -0.085 0.000 1.064 78 T CA -0.472 61.551 62.100 -0.128 0.000 1.011 78 T CB 1.857 70.655 68.868 -0.117 0.000 1.152 78 T HN 1.340 nan 8.240 nan 0.000 0.510 79 S N -0.266 115.396 115.700 -0.063 0.000 2.543 79 S HA 0.787 5.257 4.470 0.000 0.000 0.271 79 S C -0.010 174.578 174.600 -0.021 0.000 1.148 79 S CA 0.607 58.782 58.200 -0.042 0.000 0.914 79 S CB 0.774 63.949 63.200 -0.043 0.000 1.096 79 S HN 2.205 nan 8.310 nan 0.000 0.471 80 G N 2.847 111.640 108.800 -0.011 0.000 2.255 80 G HA2 0.008 3.968 3.960 0.000 0.000 0.216 80 G HA3 0.008 3.968 3.960 0.000 0.000 0.216 80 G C -1.400 173.506 174.900 0.009 0.000 1.307 80 G CA -0.632 44.471 45.100 0.005 0.000 1.162 80 G HN 0.994 nan 8.290 nan 0.000 0.494 81 L N 1.973 123.210 121.223 0.023 0.000 2.562 81 L HA 0.152 4.492 4.340 0.000 0.000 0.271 81 L C 2.375 179.258 176.870 0.022 0.000 1.167 81 L CA 0.144 55.000 54.840 0.026 0.000 0.917 81 L CB 0.880 42.963 42.059 0.041 0.000 1.187 81 L HN 0.718 nan 8.230 nan 0.000 0.482 82 V N 1.536 121.457 119.914 0.012 0.000 2.295 82 V HA -0.271 3.849 4.120 0.000 0.000 0.246 82 V C 2.311 178.414 176.094 0.015 0.000 1.049 82 V CA 1.746 64.049 62.300 0.006 0.000 1.024 82 V CB -1.088 30.735 31.823 -0.001 0.000 0.648 82 V HN 0.916 nan 8.190 nan 0.000 0.447 83 A N 0.671 123.505 122.820 0.024 0.000 1.902 83 A HA -0.221 4.099 4.320 0.000 0.000 0.217 83 A C 1.885 179.502 177.584 0.056 0.000 1.181 83 A CA 2.058 54.115 52.037 0.034 0.000 0.623 83 A CB -0.907 18.113 19.000 0.032 0.000 0.818 83 A HN 0.551 nan 8.150 nan 0.000 0.443 84 D N 0.167 120.613 120.400 0.077 0.000 2.104 84 D HA -0.088 4.552 4.640 0.000 0.000 0.194 84 D C 2.217 178.565 176.300 0.081 0.000 0.994 84 D CA 1.683 55.771 54.000 0.147 0.000 0.830 84 D CB -0.400 40.514 40.800 0.189 0.000 0.959 84 D HN 0.425 nan 8.370 nan 0.000 0.452 85 A N 0.518 123.356 122.820 0.030 0.000 1.908 85 A HA -0.228 4.092 4.320 0.000 0.000 0.218 85 A C 2.160 179.732 177.584 -0.021 0.000 1.181 85 A CA 1.774 53.800 52.037 -0.019 0.000 0.627 85 A CB -0.537 18.446 19.000 -0.028 0.000 0.818 85 A HN 0.144 nan 8.150 nan 0.000 0.445 86 R N -0.469 120.032 120.500 0.002 0.000 2.073 86 R HA -0.093 4.247 4.340 0.000 0.000 0.234 86 R C 1.931 178.242 176.300 0.019 0.000 1.134 86 R CA 1.757 57.860 56.100 0.006 0.000 0.952 86 R CB -0.393 29.915 30.300 0.014 0.000 0.850 86 R HN 0.309 nan 8.270 nan 0.000 0.433 87 V N 1.279 121.214 119.914 0.036 0.000 2.407 87 V HA -0.234 3.886 4.120 0.000 0.000 0.248 87 V C 2.298 178.408 176.094 0.026 0.000 1.055 87 V CA 1.552 63.886 62.300 0.058 0.000 1.049 87 V CB -0.318 31.573 31.823 0.113 0.000 0.662 87 V HN 0.354 nan 8.190 nan 0.000 0.455 88 L N -0.845 120.339 121.223 -0.065 0.000 2.109 88 L HA -0.082 4.258 4.340 0.000 0.000 0.207 88 L C 2.421 179.312 176.870 0.034 0.000 1.086 88 L CA 0.787 55.549 54.840 -0.130 0.000 0.760 88 L CB -0.392 41.498 42.059 -0.281 0.000 0.910 88 L HN 0.186 nan 8.230 nan 0.000 0.437 89 V N -0.171 119.754 119.914 0.018 0.000 2.358 89 V HA -0.277 3.843 4.120 0.000 0.000 0.246 89 V C 2.049 178.186 176.094 0.072 0.000 1.047 89 V CA 1.816 64.140 62.300 0.040 0.000 1.035 89 V CB -0.478 31.336 31.823 -0.014 0.000 0.658 89 V HN 0.434 nan 8.190 nan 0.000 0.452 90 D N -0.516 119.923 120.400 0.065 0.000 2.144 90 D HA -0.191 4.449 4.640 0.000 0.000 0.199 90 D C 1.871 178.221 176.300 0.083 0.000 0.984 90 D CA 1.291 55.328 54.000 0.062 0.000 0.834 90 D CB -0.306 40.529 40.800 0.057 0.000 0.955 90 D HN 0.483 nan 8.370 nan 0.000 0.465 91 F N 1.588 121.524 119.950 -0.022 0.000 2.146 91 F HA -0.119 4.409 4.527 0.000 0.000 0.298 91 F C 2.264 178.056 175.800 -0.013 0.000 1.096 91 F CA 1.428 59.411 58.000 -0.028 0.000 1.275 91 F CB -0.079 38.881 39.000 -0.067 0.000 1.008 91 F HN -0.064 nan 8.300 nan 0.000 0.480 92 A N 0.662 123.624 122.820 0.238 0.000 1.883 92 A HA -0.216 4.104 4.320 0.000 0.000 0.217 92 A C 2.305 179.911 177.584 0.036 0.000 1.186 92 A CA 1.910 54.050 52.037 0.172 0.000 0.624 92 A CB -0.765 18.416 19.000 0.303 0.000 0.822 92 A HN 0.453 nan 8.150 nan 0.000 0.444 93 R N -0.795 119.722 120.500 0.029 0.000 2.073 93 R HA -0.028 4.312 4.340 0.000 0.000 0.234 93 R C 2.065 178.332 176.300 -0.054 0.000 1.134 93 R CA 1.619 57.719 56.100 -0.001 0.000 0.952 93 R CB -0.470 29.833 30.300 0.006 0.000 0.850 93 R HN 0.572 nan 8.270 nan 0.000 0.433 94 I N -0.015 120.491 120.570 -0.107 0.000 2.226 94 I HA -0.301 3.869 4.170 0.000 0.000 0.245 94 I C 2.579 178.574 176.117 -0.204 0.000 1.100 94 I CA 1.167 62.374 61.300 -0.154 0.000 1.374 94 I CB -0.258 37.625 38.000 -0.194 0.000 1.057 94 I HN 0.161 nan 8.210 nan 0.000 0.413 95 S N 0.272 115.788 115.700 -0.306 0.000 2.368 95 S HA -0.195 4.275 4.470 0.000 0.000 0.225 95 S C 2.227 176.748 174.600 -0.132 0.000 1.030 95 S CA 1.425 59.452 58.200 -0.289 0.000 0.999 95 S CB -0.246 62.742 63.200 -0.353 0.000 0.844 95 S HN 0.481 nan 8.310 nan 0.000 0.459 96 A N 1.328 124.098 122.820 -0.083 0.000 1.883 96 A HA -0.151 4.170 4.320 0.000 0.000 0.217 96 A C 2.202 179.777 177.584 -0.015 0.000 1.186 96 A CA 1.668 53.688 52.037 -0.028 0.000 0.624 96 A CB -0.798 18.205 19.000 0.005 0.000 0.822 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 Q N -0.367 119.416 119.800 -0.029 0.000 2.170 97 Q HA -0.198 4.142 4.340 0.000 0.000 0.203 97 Q C 2.133 178.113 176.000 -0.032 0.000 0.976 97 Q CA 1.703 57.494 55.803 -0.021 0.000 0.858 97 Q CB -0.482 28.240 28.738 -0.026 0.000 0.907 97 Q HN 0.839 nan 8.270 nan 0.000 0.433 98 Q N 0.408 120.173 119.800 -0.059 0.000 2.096 98 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 98 Q C 2.000 177.977 176.000 -0.039 0.000 0.982 98 Q CA 1.454 57.219 55.803 -0.064 0.000 0.850 98 Q CB -0.062 28.622 28.738 -0.090 0.000 0.901 98 Q HN 0.458 nan 8.270 nan 0.000 0.422 99 E N 0.919 121.121 120.200 0.003 0.000 2.072 99 E HA -0.175 4.175 4.350 0.000 0.000 0.191 99 E C 1.683 178.349 176.600 0.110 0.000 0.985 99 E CA 0.852 57.309 56.400 0.096 0.000 0.801 99 E CB 0.200 29.968 29.700 0.114 0.000 0.750 99 E HN 0.169 nan 8.360 nan 0.000 0.452 100 K N -0.002 120.433 120.400 0.060 0.000 2.097 100 K HA -0.106 4.214 4.320 0.000 0.000 0.206 100 K C 2.114 178.728 176.600 0.023 0.000 1.049 100 K CA 1.238 57.560 56.287 0.058 0.000 0.933 100 K CB 0.033 32.561 32.500 0.046 0.000 0.717 100 K HN 0.062 nan 8.250 nan 0.000 0.442 101 V N 1.090 120.995 119.914 -0.016 0.000 2.427 101 V HA -0.218 3.902 4.120 0.000 0.000 0.248 101 V C 2.057 178.091 176.094 -0.099 0.000 1.051 101 V CA 1.967 64.240 62.300 -0.045 0.000 1.048 101 V CB -0.451 31.341 31.823 -0.051 0.000 0.666 101 V HN 0.396 nan 8.190 nan 0.000 0.456 102 T N -0.968 113.479 114.554 -0.179 0.000 2.812 102 T HA -0.119 4.231 4.350 0.000 0.000 0.264 102 T C 1.475 175.878 174.700 -0.495 0.000 1.042 102 T CA 1.702 63.553 62.100 -0.415 0.000 1.140 102 T CB -0.212 68.241 68.868 -0.691 0.000 0.870 102 T HN 0.566 nan 8.240 nan 0.000 0.445 103 Y N -0.480 119.811 120.300 -0.016 0.000 2.426 103 Y HA 0.459 5.009 4.550 0.000 0.000 0.249 103 Y C 1.969 177.861 175.900 -0.013 0.000 1.103 103 Y CA -0.230 57.861 58.100 -0.015 0.000 1.256 103 Y CB 0.338 38.787 38.460 -0.018 0.000 1.208 103 Y HN 0.284 nan 8.280 nan 0.000 0.519 104 G N 0.539 109.404 108.800 0.109 0.000 2.253 104 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 104 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 104 G C 0.341 175.281 174.900 0.067 0.000 0.998 104 G CA 0.425 45.566 45.100 0.068 0.000 0.621 104 G HN 0.706 nan 8.290 nan 0.000 0.524 105 S N -1.714 114.041 115.700 0.091 0.000 2.661 105 S HA 0.686 5.156 4.470 0.000 0.000 0.268 105 S C -1.066 173.563 174.600 0.048 0.000 1.162 105 S CA -0.407 57.823 58.200 0.050 0.000 0.817 105 S CB 1.810 65.014 63.200 0.007 0.000 1.141 105 S HN 1.069 nan 8.310 nan 0.000 0.477 106 L N 2.699 123.930 121.223 0.013 0.000 2.371 106 L HA 0.458 4.798 4.340 0.000 0.000 0.262 106 L C 0.559 177.405 176.870 -0.040 0.000 1.054 106 L CA -0.489 54.351 54.840 -0.001 0.000 0.924 106 L CB 0.706 42.779 42.059 0.024 0.000 1.295 106 L HN 0.757 nan 8.230 nan 0.000 0.441 107 V N 2.107 121.977 119.914 -0.074 0.000 2.343 107 V HA -0.124 3.996 4.120 0.000 0.000 0.247 107 V C 0.934 176.991 176.094 -0.061 0.000 1.051 107 V CA 1.333 63.584 62.300 -0.081 0.000 1.036 107 V CB -0.430 31.324 31.823 -0.115 0.000 0.654 107 V HN 0.729 nan 8.190 nan 0.000 0.451 108 N N -0.607 118.054 118.700 -0.066 0.000 2.576 108 N HA 0.315 5.055 4.740 0.000 0.000 0.269 108 N C 0.448 175.925 175.510 -0.055 0.000 1.058 108 N CA -0.241 52.784 53.050 -0.041 0.000 0.860 108 N CB 1.399 39.855 38.487 -0.052 0.000 1.249 108 N HN 0.158 nan 8.380 nan 0.000 0.525 109 I N 1.445 122.006 120.570 -0.014 0.000 2.381 109 I HA -0.291 3.879 4.170 0.000 0.000 0.255 109 I C 2.124 178.084 176.117 -0.261 0.000 1.140 109 I CA 1.097 62.363 61.300 -0.057 0.000 1.404 109 I CB 0.118 38.171 38.000 0.089 0.000 1.075 109 I HN 0.649 nan 8.210 nan 0.000 0.433 110 E N 1.157 121.193 120.200 -0.273 0.000 2.130 110 E HA -0.275 4.075 4.350 0.000 0.000 0.196 110 E C 1.742 178.090 176.600 -0.420 0.000 0.998 110 E CA 1.904 57.960 56.400 -0.574 0.000 0.806 110 E CB 0.009 29.584 29.700 -0.208 0.000 0.738 110 E HN 0.597 nan 8.360 nan 0.000 0.459 111 N N 0.152 118.706 118.700 -0.244 0.000 2.216 111 N HA -0.134 4.606 4.740 0.000 0.000 0.183 111 N C 1.698 177.092 175.510 -0.193 0.000 1.017 111 N CA 0.750 53.691 53.050 -0.181 0.000 0.861 111 N CB -0.169 38.247 38.487 -0.118 0.000 0.986 111 N HN 0.087 nan 8.380 nan 0.000 0.428 112 L N 0.841 121.934 121.223 -0.217 0.000 2.013 112 L HA -0.146 4.194 4.340 0.000 0.000 0.212 112 L C 1.760 178.413 176.870 -0.362 0.000 1.073 112 L CA 1.538 56.236 54.840 -0.236 0.000 0.753 112 L CB -0.593 41.325 42.059 -0.235 0.000 0.890 112 L HN 0.008 nan 8.230 nan 0.000 0.432 113 V N -0.295 119.282 119.914 -0.563 0.000 2.343 113 V HA -0.305 3.815 4.120 0.000 0.000 0.247 113 V C 2.606 178.484 176.094 -0.360 0.000 1.051 113 V CA 2.115 64.006 62.300 -0.682 0.000 1.036 113 V CB -0.742 30.579 31.823 -0.836 0.000 0.654 113 V HN 0.469 nan 8.190 nan 0.000 0.451 114 K N -0.167 120.059 120.400 -0.290 0.000 2.103 114 K HA -0.187 4.133 4.320 0.000 0.000 0.207 114 K C 2.382 178.935 176.600 -0.079 0.000 1.048 114 K CA 1.509 57.704 56.287 -0.154 0.000 0.930 114 K CB -0.259 32.166 32.500 -0.126 0.000 0.716 114 K HN 0.420 nan 8.250 nan 0.000 0.444 115 R N 0.376 120.841 120.500 -0.058 0.000 2.096 115 R HA -0.088 4.252 4.340 0.000 0.000 0.235 115 R C 2.299 178.666 176.300 0.113 0.000 1.127 115 R CA 1.123 57.259 56.100 0.059 0.000 0.968 115 R CB -0.315 30.039 30.300 0.090 0.000 0.861 115 R HN 0.021 nan 8.270 nan 0.000 0.440 116 V N 0.880 120.820 119.914 0.042 0.000 2.358 116 V HA -0.182 3.938 4.120 0.000 0.000 0.246 116 V C 2.427 178.445 176.094 -0.127 0.000 1.047 116 V CA 1.858 64.138 62.300 -0.033 0.000 1.035 116 V CB -0.618 31.216 31.823 0.019 0.000 0.658 116 V HN 0.371 nan 8.190 nan 0.000 0.452 117 A N -0.145 122.629 122.820 -0.076 0.000 1.972 117 A HA -0.236 4.084 4.320 0.000 0.000 0.219 117 A C 1.960 179.524 177.584 -0.033 0.000 1.169 117 A CA 1.969 53.979 52.037 -0.046 0.000 0.635 117 A CB -0.524 18.458 19.000 -0.029 0.000 0.810 117 A HN 0.533 nan 8.150 nan 0.000 0.446 118 D N -0.989 119.395 120.400 -0.026 0.000 2.123 118 D HA -0.121 4.519 4.640 0.000 0.000 0.200 118 D C 2.078 178.383 176.300 0.008 0.000 0.976 118 D CA 1.604 55.611 54.000 0.013 0.000 0.831 118 D CB -0.367 40.453 40.800 0.035 0.000 0.974 118 D HN 0.527 nan 8.370 nan 0.000 0.469 119 Q N 0.287 120.027 119.800 -0.100 0.000 2.096 119 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 119 Q C 2.015 177.954 176.000 -0.101 0.000 0.982 119 Q CA 1.430 57.106 55.803 -0.213 0.000 0.850 119 Q CB -0.220 28.060 28.738 -0.764 0.000 0.901 119 Q HN 0.283 nan 8.270 nan 0.000 0.422 120 M N -0.547 118.985 119.600 -0.115 0.000 2.156 120 M HA -0.131 4.349 4.480 0.000 0.000 0.264 120 M C 2.268 178.656 176.300 0.148 0.000 1.067 120 M CA 1.501 56.821 55.300 0.033 0.000 1.131 120 M CB -0.305 32.273 32.600 -0.036 0.000 1.368 120 M HN 0.258 nan 8.290 nan 0.000 0.416 121 Q N 0.936 120.798 119.800 0.102 0.000 2.124 121 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 121 Q C 1.812 177.917 176.000 0.174 0.000 0.977 121 Q CA 1.682 57.552 55.803 0.112 0.000 0.850 121 Q CB -0.214 28.571 28.738 0.077 0.000 0.901 121 Q HN 0.587 nan 8.270 nan 0.000 0.429 122 Q N -0.733 119.216 119.800 0.249 0.000 2.112 122 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 122 Q C 1.333 177.571 176.000 0.396 0.000 0.987 122 Q CA 1.397 57.423 55.803 0.372 0.000 0.858 122 Q CB -0.089 28.875 28.738 0.376 0.000 0.905 122 Q HN 0.465 nan 8.270 nan 0.000 0.420 123 Y N -0.317 120.058 120.300 0.126 0.000 2.553 123 Y HA -0.048 4.502 4.550 0.000 0.000 0.303 123 Y C 1.944 177.861 175.900 0.028 0.000 1.194 123 Y CA 1.134 59.272 58.100 0.063 0.000 1.305 123 Y CB -0.015 38.437 38.460 -0.014 0.000 1.045 123 Y HN 0.151 nan 8.280 nan 0.000 0.514 124 T N -4.409 110.229 114.554 0.141 0.000 3.085 124 T HA 0.122 4.472 4.350 0.000 0.000 0.264 124 T C 1.205 175.866 174.700 -0.066 0.000 1.019 124 T CA 0.112 62.225 62.100 0.022 0.000 0.910 124 T CB 0.305 69.178 68.868 0.008 0.000 1.059 124 T HN 0.355 nan 8.240 nan 0.000 0.542 125 Q N -0.544 119.215 119.800 -0.069 0.000 2.313 125 Q HA 0.318 4.658 4.340 0.000 0.000 0.263 125 Q C -0.972 174.762 176.000 -0.443 0.000 0.820 125 Q CA -0.305 55.334 55.803 -0.274 0.000 0.974 125 Q CB 0.820 29.349 28.738 -0.348 0.000 1.156 125 Q HN 0.631 nan 8.270 nan 0.000 0.517 126 Y N 0.042 120.289 120.300 -0.088 0.000 2.331 126 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 126 Y C 0.764 176.592 175.900 -0.121 0.000 0.976 126 Y CA -0.739 57.300 58.100 -0.101 0.000 1.137 126 Y CB 1.586 39.971 38.460 -0.123 0.000 1.172 126 Y HN 0.052 nan 8.280 nan 0.000 0.478 127 G N 0.712 109.520 108.800 0.014 0.000 2.614 127 G HA2 0.378 4.338 3.960 0.000 0.000 0.239 127 G HA3 0.378 4.338 3.960 0.000 0.000 0.239 127 G C 0.890 175.777 174.900 -0.022 0.000 1.240 127 G CA 0.217 45.306 45.100 -0.019 0.000 0.842 127 G HN 1.248 nan 8.290 nan 0.000 0.584 128 G N -1.657 107.116 108.800 -0.044 0.000 2.195 128 G HA2 0.017 3.977 3.960 0.000 0.000 0.224 128 G HA3 0.017 3.977 3.960 0.000 0.000 0.224 128 G C 0.300 175.143 174.900 -0.095 0.000 0.990 128 G CA 0.743 45.809 45.100 -0.058 0.000 0.639 128 G HN 2.115 nan 8.290 nan 0.000 0.514 129 V N -1.774 118.064 119.914 -0.126 0.000 3.040 129 V HA 0.952 5.072 4.120 0.000 0.000 0.312 129 V C -0.007 176.032 176.094 -0.091 0.000 1.115 129 V CA -0.790 61.411 62.300 -0.165 0.000 0.998 129 V CB 1.662 33.224 31.823 -0.434 0.000 1.042 129 V HN 0.915 nan 8.190 nan 0.000 0.433 130 R N 1.450 121.920 120.500 -0.049 0.000 2.643 130 R HA 0.809 5.149 4.340 0.000 0.000 0.272 130 R C -2.829 173.475 176.300 0.007 0.000 0.995 130 R CA -1.821 54.269 56.100 -0.017 0.000 1.032 130 R CB 0.970 31.263 30.300 -0.012 0.000 1.126 130 R HN 0.478 nan 8.270 nan 0.000 0.505 131 P HA 0.009 nan 4.420 nan 0.000 0.272 131 P C -1.130 176.149 177.300 -0.035 0.000 1.240 131 P CA -0.167 62.962 63.100 0.049 0.000 0.791 131 P CB 0.210 31.957 31.700 0.078 0.000 0.978 132 Y N -0.322 119.994 120.300 0.026 0.000 2.442 132 Y HA 0.295 4.845 4.550 0.000 0.000 0.330 132 Y C 1.841 177.744 175.900 0.005 0.000 1.129 132 Y CA 0.265 58.355 58.100 -0.017 0.000 1.365 132 Y CB -0.056 38.353 38.460 -0.086 0.000 1.233 132 Y HN 0.374 nan 8.280 nan 0.000 0.529 133 G N 3.465 112.352 108.800 0.146 0.000 3.541 133 G HA2 0.413 4.373 3.960 0.000 0.000 0.253 133 G HA3 0.413 4.373 3.960 0.000 0.000 0.253 133 G C -0.879 174.070 174.900 0.082 0.000 1.017 133 G CA -0.097 45.063 45.100 0.099 0.000 1.832 133 G HN 0.403 nan 8.290 nan 0.000 0.649 134 V N -0.191 119.774 119.914 0.084 0.000 2.841 134 V HA 0.564 4.684 4.120 0.000 0.000 0.310 134 V C -0.231 175.875 176.094 0.020 0.000 1.090 134 V CA -0.783 61.539 62.300 0.036 0.000 0.930 134 V CB 2.228 34.058 31.823 0.011 0.000 1.014 134 V HN 0.294 nan 8.190 nan 0.000 0.425 135 S N 3.387 119.087 115.700 -0.001 0.000 2.537 135 S HA 0.888 5.358 4.470 0.000 0.000 0.301 135 S C -0.929 173.641 174.600 -0.049 0.000 1.092 135 S CA -0.485 57.712 58.200 -0.005 0.000 1.048 135 S CB 1.480 64.681 63.200 0.001 0.000 1.053 135 S HN 0.458 nan 8.310 nan 0.000 0.501 136 L N 2.377 123.572 121.223 -0.047 0.000 2.381 136 L HA 0.640 4.980 4.340 0.000 0.000 0.268 136 L C -0.773 176.023 176.870 -0.123 0.000 0.997 136 L CA -0.308 54.430 54.840 -0.171 0.000 0.818 136 L CB 1.319 43.196 42.059 -0.304 0.000 1.310 136 L HN 0.536 nan 8.230 nan 0.000 0.416 137 I N 1.888 122.336 120.570 -0.204 0.000 2.377 137 I HA 0.414 4.584 4.170 0.000 0.000 0.293 137 I C -1.018 174.976 176.117 -0.205 0.000 0.987 137 I CA -0.219 61.029 61.300 -0.087 0.000 1.185 137 I CB 1.192 39.151 38.000 -0.068 0.000 1.341 137 I HN 0.332 nan 8.210 nan 0.000 0.455 138 F N 4.687 124.716 119.950 0.132 0.000 2.458 138 F HA 0.731 5.258 4.527 0.000 0.000 0.336 138 F C 0.286 176.210 175.800 0.207 0.000 1.114 138 F CA -0.493 57.598 58.000 0.152 0.000 0.987 138 F CB 1.882 40.982 39.000 0.168 0.000 1.130 138 F HN 0.413 nan 8.300 nan 0.000 0.458 139 A N 2.204 125.239 122.820 0.358 0.000 2.422 139 A HA 0.948 5.268 4.320 0.000 0.000 0.302 139 A C -0.472 177.356 177.584 0.406 0.000 1.041 139 A CA -0.182 52.052 52.037 0.328 0.000 0.708 139 A CB 1.504 20.658 19.000 0.256 0.000 1.257 139 A HN 1.056 nan 8.150 nan 0.000 0.414 140 G N 0.287 109.273 108.800 0.311 0.000 2.489 140 G HA2 0.529 4.489 3.960 0.000 0.000 0.305 140 G HA3 0.529 4.489 3.960 0.000 0.000 0.305 140 G C -1.740 173.248 174.900 0.146 0.000 1.311 140 G CA -0.584 44.693 45.100 0.295 0.000 0.813 140 G HN 0.640 nan 8.290 nan 0.000 0.480 141 I N 1.832 122.479 120.570 0.130 0.000 2.441 141 I HA 0.511 4.682 4.170 0.000 0.000 0.295 141 I C -0.711 175.434 176.117 0.046 0.000 0.994 141 I CA -0.598 60.733 61.300 0.053 0.000 1.144 141 I CB 1.246 39.257 38.000 0.018 0.000 1.314 141 I HN 0.830 nan 8.210 nan 0.000 0.445 142 D N 3.702 124.110 120.400 0.014 0.000 2.837 142 D HA 0.214 4.854 4.640 0.000 0.000 0.294 142 D C 0.224 176.501 176.300 -0.040 0.000 1.158 142 D CA -0.479 53.511 54.000 -0.016 0.000 1.073 142 D CB 0.709 41.519 40.800 0.017 0.000 1.419 142 D HN 0.382 nan 8.370 nan 0.000 0.584 143 Q N -0.988 118.784 119.800 -0.046 0.000 2.436 143 Q HA 0.060 4.400 4.340 0.000 0.000 0.209 143 Q C 1.524 177.505 176.000 -0.031 0.000 0.965 143 Q CA 0.659 56.434 55.803 -0.047 0.000 0.910 143 Q CB -0.107 28.599 28.738 -0.053 0.000 0.980 143 Q HN 0.433 nan 8.270 nan 0.000 0.491 144 I N -0.782 119.778 120.570 -0.016 0.000 2.406 144 I HA -0.024 4.146 4.170 0.000 0.000 0.249 144 I C 1.218 177.326 176.117 -0.014 0.000 1.122 144 I CA 1.167 62.461 61.300 -0.009 0.000 1.431 144 I CB 0.141 38.147 38.000 0.010 0.000 1.087 144 I HN 0.220 nan 8.210 nan 0.000 0.424 145 G N -0.918 107.873 108.800 -0.014 0.000 2.302 145 G HA2 0.068 4.028 3.960 0.000 0.000 0.264 145 G HA3 0.068 4.028 3.960 0.000 0.000 0.264 145 G C -3.045 171.841 174.900 -0.023 0.000 1.335 145 G CA -0.987 44.097 45.100 -0.027 0.000 0.982 145 G HN -0.215 nan 8.290 nan 0.000 0.473 146 P HA 0.516 nan 4.420 nan 0.000 0.281 146 P C -0.662 176.619 177.300 -0.031 0.000 1.252 146 P CA -0.120 62.947 63.100 -0.056 0.000 0.778 146 P CB 0.804 32.424 31.700 -0.135 0.000 0.895 147 R N 2.724 123.236 120.500 0.020 0.000 2.740 147 R HA 0.749 5.089 4.340 0.000 0.000 0.282 147 R C -1.148 175.165 176.300 0.022 0.000 0.969 147 R CA -1.105 55.002 56.100 0.012 0.000 0.918 147 R CB 1.450 31.876 30.300 0.210 0.000 1.175 147 R HN 0.382 nan 8.270 nan 0.000 0.464 148 L N 2.179 123.300 121.223 -0.169 0.000 2.541 148 L HA 0.521 4.861 4.340 0.000 0.000 0.266 148 L C -1.814 174.950 176.870 -0.176 0.000 0.966 148 L CA -0.262 54.556 54.840 -0.036 0.000 0.871 148 L CB 1.056 43.113 42.059 -0.004 0.000 1.232 148 L HN 0.502 nan 8.230 nan 0.000 0.408 149 F N 2.316 122.407 119.950 0.235 0.000 2.561 149 F HA 0.670 5.197 4.527 0.000 0.000 0.321 149 F C -0.024 175.958 175.800 0.303 0.000 1.065 149 F CA -0.466 57.699 58.000 0.275 0.000 0.934 149 F CB 1.898 41.023 39.000 0.207 0.000 1.215 149 F HN 0.599 nan 8.300 nan 0.000 0.471 150 D N -0.167 120.554 120.400 0.535 0.000 2.467 150 D HA 0.586 5.226 4.640 0.000 0.000 0.245 150 D C -1.363 175.142 176.300 0.341 0.000 1.038 150 D CA -0.815 53.397 54.000 0.352 0.000 1.038 150 D CB 1.803 42.705 40.800 0.169 0.000 1.278 150 D HN 0.665 nan 8.370 nan 0.000 0.564 151 C N 1.837 121.278 119.300 0.236 0.000 2.947 151 C HA 0.543 5.004 4.460 0.000 0.000 0.401 151 C C -1.802 173.257 174.990 0.115 0.000 1.019 151 C CA -0.449 58.681 59.018 0.188 0.000 1.230 151 C CB 0.267 28.156 27.740 0.249 0.000 1.644 151 C HN 0.806 nan 8.230 nan 0.000 0.523 152 D N 4.954 125.409 120.400 0.091 0.000 2.506 152 D HA 0.557 5.198 4.640 0.000 0.000 0.254 152 D C -2.208 174.129 176.300 0.061 0.000 1.089 152 D CA -1.589 52.452 54.000 0.068 0.000 1.050 152 D CB 0.989 41.831 40.800 0.071 0.000 1.221 152 D HN 0.222 nan 8.370 nan 0.000 0.589 153 P HA -0.013 nan 4.420 nan 0.000 0.221 153 P C 0.933 178.281 177.300 0.080 0.000 1.145 153 P CA 1.968 65.120 63.100 0.086 0.000 0.795 153 P CB -0.002 31.750 31.700 0.088 0.000 0.775 154 A N -0.978 121.878 122.820 0.059 0.000 2.169 154 A HA 0.369 4.689 4.320 0.000 0.000 0.212 154 A C 1.749 179.362 177.584 0.048 0.000 1.153 154 A CA 0.980 53.044 52.037 0.045 0.000 0.756 154 A CB -1.190 17.828 19.000 0.030 0.000 0.813 154 A HN 0.248 nan 8.150 nan 0.000 0.471 155 G N -1.373 107.457 108.800 0.050 0.000 2.132 155 G HA2 -0.209 3.751 3.960 0.000 0.000 0.234 155 G HA3 -0.209 3.751 3.960 0.000 0.000 0.234 155 G C 0.294 175.219 174.900 0.043 0.000 0.989 155 G CA 0.357 45.481 45.100 0.040 0.000 0.676 155 G HN 0.590 nan 8.290 nan 0.000 0.522 156 T N 0.931 115.518 114.554 0.055 0.000 2.851 156 T HA 0.578 4.928 4.350 0.000 0.000 0.298 156 T C 0.637 175.392 174.700 0.090 0.000 0.977 156 T CA 0.335 62.474 62.100 0.064 0.000 1.126 156 T CB 1.384 70.292 68.868 0.067 0.000 0.916 156 T HN 0.328 nan 8.240 nan 0.000 0.529 157 I N 3.406 124.031 120.570 0.090 0.000 2.530 157 I HA 0.451 4.621 4.170 0.000 0.000 0.297 157 I C -0.120 176.087 176.117 0.150 0.000 1.011 157 I CA -0.836 60.548 61.300 0.140 0.000 1.107 157 I CB 2.066 40.123 38.000 0.095 0.000 1.285 157 I HN 0.611 nan 8.210 nan 0.000 0.436 158 N N 3.007 121.841 118.700 0.224 0.000 2.308 158 N HA 0.263 5.003 4.740 0.000 0.000 0.283 158 N C -1.547 173.945 175.510 -0.030 0.000 1.105 158 N CA -0.822 52.234 53.050 0.009 0.000 0.840 158 N CB 2.356 40.698 38.487 -0.243 0.000 1.633 158 N HN 0.523 nan 8.380 nan 0.000 0.476 159 E N 1.372 121.397 120.200 -0.292 0.000 2.216 159 E HA 0.364 4.714 4.350 0.000 0.000 0.279 159 E C -1.295 174.966 176.600 -0.565 0.000 0.997 159 E CA -0.324 55.762 56.400 -0.525 0.000 0.817 159 E CB 0.841 30.165 29.700 -0.626 0.000 1.096 159 E HN 0.438 nan 8.360 nan 0.000 0.393 160 Y N 1.581 121.729 120.300 -0.254 0.000 2.605 160 Y HA 0.271 4.821 4.550 0.000 0.000 0.343 160 Y C 0.868 176.662 175.900 -0.175 0.000 1.036 160 Y CA -0.810 57.189 58.100 -0.169 0.000 1.065 160 Y CB 1.563 39.943 38.460 -0.133 0.000 1.288 160 Y HN 0.432 nan 8.280 nan 0.000 0.481 161 K N 0.975 121.386 120.400 0.018 0.000 2.166 161 K HA 0.472 4.792 4.320 0.000 0.000 0.201 161 K C -0.215 176.244 176.600 -0.235 0.000 1.052 161 K CA 0.885 57.128 56.287 -0.074 0.000 0.969 161 K CB 0.440 32.909 32.500 -0.053 0.000 0.761 161 K HN 0.584 nan 8.250 nan 0.000 0.459 162 A N 0.010 122.667 122.820 -0.271 0.000 2.574 162 A HA 0.609 4.929 4.320 0.000 0.000 0.297 162 A C -0.896 176.532 177.584 -0.260 0.000 1.062 162 A CA -0.531 51.319 52.037 -0.312 0.000 0.686 162 A CB 2.019 20.665 19.000 -0.591 0.000 1.285 162 A HN -0.047 nan 8.150 nan 0.000 0.403 163 T N -0.934 113.435 114.554 -0.309 0.000 2.718 163 T HA 0.819 5.169 4.350 0.000 0.000 0.306 163 T C -1.274 173.252 174.700 -0.290 0.000 1.485 163 T CA 0.460 62.284 62.100 -0.460 0.000 0.997 163 T CB 1.450 69.665 68.868 -1.088 0.000 1.504 163 T HN 2.408 nan 8.240 nan 0.000 0.497 164 A N 1.027 123.688 122.820 -0.265 0.000 2.569 164 A HA 0.953 5.273 4.320 0.000 0.000 0.290 164 A C -1.338 176.159 177.584 -0.144 0.000 1.136 164 A CA -0.765 51.171 52.037 -0.168 0.000 0.710 164 A CB 1.149 20.078 19.000 -0.118 0.000 1.303 164 A HN 1.272 nan 8.150 nan 0.000 0.413 165 I N -2.816 117.692 120.570 -0.103 0.000 2.994 165 I HA 0.920 5.091 4.170 0.000 0.000 0.306 165 I C 0.191 176.273 176.117 -0.058 0.000 1.195 165 I CA -0.291 60.965 61.300 -0.074 0.000 1.001 165 I CB 2.034 39.992 38.000 -0.071 0.000 1.244 165 I HN 2.117 nan 8.210 nan 0.000 0.437 166 G N 2.741 111.517 108.800 -0.039 0.000 2.549 166 G HA2 -0.145 3.815 3.960 0.000 0.000 0.404 166 G HA3 -0.145 3.815 3.960 0.000 0.000 0.404 166 G C 0.283 175.169 174.900 -0.024 0.000 1.292 166 G CA -0.024 45.057 45.100 -0.032 0.000 0.935 166 G HN 1.322 nan 8.290 nan 0.000 0.512 167 S N -0.761 114.926 115.700 -0.022 0.000 2.359 167 S HA 0.063 4.533 4.470 0.000 0.000 0.224 167 S C 2.346 176.936 174.600 -0.017 0.000 1.035 167 S CA 2.213 60.404 58.200 -0.016 0.000 1.018 167 S CB -0.545 62.646 63.200 -0.016 0.000 0.876 167 S HN 2.165 nan 8.310 nan 0.000 0.448 168 G N 1.197 109.981 108.800 -0.027 0.000 3.210 168 G HA2 0.099 4.059 3.960 0.000 0.000 0.220 168 G HA3 0.099 4.059 3.960 0.000 0.000 0.220 168 G C 0.989 175.871 174.900 -0.030 0.000 1.200 168 G CA -0.127 44.956 45.100 -0.029 0.000 0.834 168 G HN 0.484 nan 8.290 nan 0.000 0.524 169 K N 0.707 121.090 120.400 -0.028 0.000 2.020 169 K HA -0.174 4.146 4.320 0.000 0.000 0.212 169 K C 1.656 178.245 176.600 -0.017 0.000 1.050 169 K CA 1.863 58.130 56.287 -0.033 0.000 0.929 169 K CB -0.014 32.468 32.500 -0.029 0.000 0.714 169 K HN 0.172 nan 8.250 nan 0.000 0.443 170 D N 0.035 120.434 120.400 -0.001 0.000 2.117 170 D HA -0.108 4.532 4.640 0.000 0.000 0.198 170 D C 1.824 178.141 176.300 0.028 0.000 0.982 170 D CA 1.216 55.225 54.000 0.015 0.000 0.828 170 D CB -0.334 40.478 40.800 0.019 0.000 0.967 170 D HN 0.337 nan 8.370 nan 0.000 0.464 171 A N 0.943 123.777 122.820 0.024 0.000 1.859 171 A HA -0.188 4.132 4.320 0.000 0.000 0.217 171 A C 2.550 180.170 177.584 0.060 0.000 1.198 171 A CA 1.790 53.852 52.037 0.041 0.000 0.629 171 A CB -0.969 18.041 19.000 0.015 0.000 0.830 171 A HN 0.151 nan 8.150 nan 0.000 0.446 172 V N -0.418 119.501 119.914 0.009 0.000 2.490 172 V HA -0.214 3.906 4.120 0.000 0.000 0.250 172 V C 2.521 178.649 176.094 0.058 0.000 1.061 172 V CA 1.904 64.202 62.300 -0.005 0.000 1.064 172 V CB -0.690 31.095 31.823 -0.063 0.000 0.670 172 V HN 0.378 nan 8.190 nan 0.000 0.461 173 V N 0.833 120.767 119.914 0.035 0.000 2.379 173 V HA -0.171 3.949 4.120 0.000 0.000 0.245 173 V C 2.615 178.755 176.094 0.077 0.000 1.044 173 V CA 2.064 64.383 62.300 0.032 0.000 1.036 173 V CB -0.549 31.275 31.823 0.001 0.000 0.664 173 V HN 0.746 nan 8.190 nan 0.000 0.453 174 S N 0.071 115.825 115.700 0.089 0.000 2.383 174 S HA -0.193 4.277 4.470 0.000 0.000 0.227 174 S C 1.933 176.604 174.600 0.118 0.000 1.026 174 S CA 1.336 59.587 58.200 0.086 0.000 0.981 174 S CB -0.762 62.480 63.200 0.070 0.000 0.818 174 S HN 0.489 nan 8.310 nan 0.000 0.472 175 F N 2.505 122.463 119.950 0.014 0.000 2.126 175 F HA 0.056 4.583 4.527 0.000 0.000 0.299 175 F C 1.902 177.726 175.800 0.040 0.000 1.096 175 F CA 1.175 59.188 58.000 0.023 0.000 1.255 175 F CB -0.376 38.633 39.000 0.016 0.000 0.997 175 F HN 0.124 nan 8.300 nan 0.000 0.479 176 L N -0.276 121.161 121.223 0.357 0.000 2.156 176 L HA -0.157 4.183 4.340 0.000 0.000 0.208 176 L C 2.358 179.317 176.870 0.148 0.000 1.095 176 L CA 1.318 56.318 54.840 0.267 0.000 0.770 176 L CB -0.650 41.505 42.059 0.161 0.000 0.914 176 L HN 0.132 nan 8.230 nan 0.000 0.439 177 E N -0.045 120.209 120.200 0.090 0.000 2.118 177 E HA -0.224 4.126 4.350 0.000 0.000 0.195 177 E C 2.350 178.970 176.600 0.033 0.000 0.992 177 E CA 1.229 57.667 56.400 0.064 0.000 0.804 177 E CB 0.162 29.890 29.700 0.047 0.000 0.741 177 E HN 0.326 nan 8.360 nan 0.000 0.458 178 R N -0.026 120.454 120.500 -0.033 0.000 2.055 178 R HA -0.051 4.289 4.340 0.000 0.000 0.228 178 R C 1.935 178.167 176.300 -0.112 0.000 1.143 178 R CA 1.194 57.232 56.100 -0.102 0.000 0.945 178 R CB -0.040 30.135 30.300 -0.208 0.000 0.841 178 R HN 0.099 nan 8.270 nan 0.000 0.429 179 E N -0.086 120.004 120.200 -0.184 0.000 2.447 179 E HA -0.041 4.309 4.350 0.000 0.000 0.195 179 E C -0.060 176.559 176.600 0.033 0.000 1.028 179 E CA 0.025 56.340 56.400 -0.142 0.000 0.876 179 E CB -0.115 29.408 29.700 -0.294 0.000 0.885 179 E HN 0.228 nan 8.360 nan 0.000 0.500 180 Y N 2.284 122.585 120.300 0.002 0.000 2.425 180 Y HA 0.132 4.682 4.550 0.000 0.000 0.331 180 Y C -0.032 175.888 175.900 0.033 0.000 1.157 180 Y CA 0.244 58.372 58.100 0.047 0.000 1.372 180 Y CB 0.471 38.971 38.460 0.066 0.000 1.253 180 Y HN -0.324 nan 8.280 nan 0.000 0.536 181 K N 5.102 125.061 120.400 -0.735 0.000 2.422 181 K HA 0.257 4.577 4.320 0.000 0.000 0.251 181 K C -1.007 175.040 176.600 -0.922 0.000 0.933 181 K CA -0.916 54.990 56.287 -0.635 0.000 0.798 181 K CB 1.795 34.130 32.500 -0.274 0.000 1.238 181 K HN 0.704 nan 8.250 nan 0.000 0.428 182 E N 1.877 121.782 120.200 -0.491 0.000 2.383 182 E HA 0.039 4.389 4.350 0.000 0.000 0.264 182 E C -0.240 176.304 176.600 -0.095 0.000 1.050 182 E CA -0.199 56.079 56.400 -0.203 0.000 0.896 182 E CB 0.314 30.006 29.700 -0.013 0.000 0.982 182 E HN 0.526 nan 8.360 nan 0.000 0.424 183 N N 0.458 119.164 118.700 0.009 0.000 2.782 183 N HA -0.188 4.552 4.740 0.000 0.000 0.251 183 N C -0.496 175.056 175.510 0.069 0.000 1.101 183 N CA 0.589 53.671 53.050 0.053 0.000 0.764 183 N CB -1.589 36.912 38.487 0.024 0.000 1.122 183 N HN 0.446 nan 8.380 nan 0.000 0.561 184 L N 0.910 122.170 121.223 0.063 0.000 2.483 184 L HA 0.150 4.490 4.340 0.000 0.000 0.275 184 L C -1.423 175.519 176.870 0.120 0.000 1.220 184 L CA -0.980 53.893 54.840 0.055 0.000 0.833 184 L CB -0.092 41.977 42.059 0.015 0.000 1.102 184 L HN -0.122 nan 8.230 nan 0.000 0.490 185 P HA 0.010 nan 4.420 nan 0.000 0.272 185 P C 0.330 177.549 177.300 -0.134 0.000 1.240 185 P CA -0.338 62.788 63.100 0.044 0.000 0.791 185 P CB 0.594 32.312 31.700 0.029 0.000 0.978 186 E N 1.496 121.526 120.200 -0.283 0.000 2.049 186 E HA -0.262 4.088 4.350 0.000 0.000 0.198 186 E C 1.397 177.800 176.600 -0.329 0.000 1.007 186 E CA 1.578 57.540 56.400 -0.731 0.000 0.809 186 E CB -0.137 29.282 29.700 -0.468 0.000 0.749 186 E HN 0.302 nan 8.360 nan 0.000 0.450 187 K N 0.143 120.507 120.400 -0.059 0.000 2.103 187 K HA -0.187 4.133 4.320 0.000 0.000 0.207 187 K C 2.183 178.863 176.600 0.134 0.000 1.048 187 K CA 1.591 57.968 56.287 0.150 0.000 0.930 187 K CB -0.114 32.492 32.500 0.176 0.000 0.716 187 K HN 0.268 nan 8.250 nan 0.000 0.444 188 E N 0.498 120.718 120.200 0.033 0.000 2.106 188 E HA -0.144 4.206 4.350 0.000 0.000 0.192 188 E C 2.064 178.669 176.600 0.008 0.000 0.984 188 E CA 0.849 57.272 56.400 0.039 0.000 0.806 188 E CB -0.067 29.644 29.700 0.019 0.000 0.750 188 E HN 0.310 nan 8.360 nan 0.000 0.458 189 A N 0.926 123.700 122.820 -0.077 0.000 1.865 189 A HA -0.192 4.128 4.320 0.000 0.000 0.217 189 A C 2.504 180.030 177.584 -0.097 0.000 1.191 189 A CA 1.505 53.497 52.037 -0.076 0.000 0.623 189 A CB -0.866 18.005 19.000 -0.216 0.000 0.826 189 A HN 0.133 nan 8.150 nan 0.000 0.444 190 V N -0.326 119.465 119.914 -0.205 0.000 2.332 190 V HA -0.252 3.868 4.120 0.000 0.000 0.248 190 V C 2.728 178.692 176.094 -0.217 0.000 1.055 190 V CA 2.520 64.615 62.300 -0.343 0.000 1.038 190 V CB -1.363 30.044 31.823 -0.694 0.000 0.651 190 V HN 0.621 nan 8.190 nan 0.000 0.450 191 T N 0.330 114.883 114.554 -0.001 0.000 2.708 191 T HA -0.171 4.179 4.350 0.000 0.000 0.266 191 T C 1.911 176.653 174.700 0.071 0.000 1.037 191 T CA 1.756 63.935 62.100 0.133 0.000 1.146 191 T CB -0.368 68.623 68.868 0.204 0.000 0.865 191 T HN 0.289 nan 8.240 nan 0.000 0.435 192 L N 1.471 122.741 121.223 0.078 0.000 2.043 192 L HA 0.006 4.346 4.340 0.000 0.000 0.212 192 L C 2.502 179.411 176.870 0.066 0.000 1.075 192 L CA 2.119 57.039 54.840 0.134 0.000 0.752 192 L CB -1.262 40.896 42.059 0.165 0.000 0.891 192 L HN 0.305 nan 8.230 nan 0.000 0.432 193 G N -0.277 108.520 108.800 -0.006 0.000 2.421 193 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 193 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 193 G C 1.537 176.352 174.900 -0.140 0.000 1.171 193 G CA 0.888 45.942 45.100 -0.076 0.000 0.775 193 G HN 0.367 nan 8.290 nan 0.000 0.543 194 I N 0.914 121.409 120.570 -0.126 0.000 2.226 194 I HA -0.107 4.063 4.170 0.000 0.000 0.245 194 I C 2.619 178.650 176.117 -0.143 0.000 1.100 194 I CA 1.180 62.411 61.300 -0.114 0.000 1.374 194 I CB -0.844 37.129 38.000 -0.045 0.000 1.057 194 I HN 0.207 nan 8.210 nan 0.000 0.413 195 K N 0.773 121.089 120.400 -0.140 0.000 2.032 195 K HA -0.164 4.156 4.320 0.000 0.000 0.209 195 K C 2.223 178.418 176.600 -0.675 0.000 1.048 195 K CA 1.694 57.843 56.287 -0.230 0.000 0.927 195 K CB -0.144 32.348 32.500 -0.013 0.000 0.712 195 K HN 0.292 nan 8.250 nan 0.000 0.441 196 A N 1.366 123.656 122.820 -0.884 0.000 1.883 196 A HA -0.183 4.137 4.320 0.000 0.000 0.217 196 A C 2.077 179.325 177.584 -0.560 0.000 1.186 196 A CA 1.250 52.591 52.037 -1.159 0.000 0.624 196 A CB -0.582 18.108 19.000 -0.517 0.000 0.822 196 A HN 0.227 nan 8.150 nan 0.000 0.444 197 L N -0.151 120.870 121.223 -0.336 0.000 2.017 197 L HA -0.142 4.198 4.340 0.000 0.000 0.208 197 L C 2.276 179.037 176.870 -0.181 0.000 1.073 197 L CA 2.240 56.956 54.840 -0.207 0.000 0.745 197 L CB -0.616 41.351 42.059 -0.154 0.000 0.894 197 L HN 0.360 nan 8.230 nan 0.000 0.432 198 K N -0.770 119.518 120.400 -0.187 0.000 2.063 198 K HA -0.175 4.145 4.320 0.000 0.000 0.208 198 K C 2.109 178.635 176.600 -0.124 0.000 1.048 198 K CA 1.630 57.840 56.287 -0.128 0.000 0.928 198 K CB -0.363 32.077 32.500 -0.099 0.000 0.713 198 K HN 0.558 nan 8.250 nan 0.000 0.442 199 S N 0.429 116.006 115.700 -0.204 0.000 2.537 199 S HA -0.108 4.362 4.470 0.000 0.000 0.240 199 S C 1.738 176.306 174.600 -0.053 0.000 0.981 199 S CA 1.495 59.630 58.200 -0.108 0.000 0.948 199 S CB -0.223 62.901 63.200 -0.126 0.000 0.759 199 S HN 0.302 nan 8.310 nan 0.000 0.531 200 S N 0.140 115.793 115.700 -0.079 0.000 2.524 200 S HA 0.372 4.843 4.470 0.000 0.000 0.215 200 S C 0.435 175.015 174.600 -0.033 0.000 0.986 200 S CA -0.700 57.473 58.200 -0.045 0.000 0.911 200 S CB -0.503 62.662 63.200 -0.058 0.000 0.805 200 S HN 0.480 nan 8.310 nan 0.000 0.501 201 L N 2.656 123.856 121.223 -0.038 0.000 2.417 201 L HA 0.328 4.668 4.340 0.000 0.000 0.268 201 L C 0.185 177.047 176.870 -0.013 0.000 1.158 201 L CA -0.685 54.140 54.840 -0.026 0.000 0.819 201 L CB 0.404 42.446 42.059 -0.029 0.000 1.112 201 L HN 0.182 nan 8.230 nan 0.000 0.458 202 E N 2.243 122.438 120.200 -0.010 0.000 2.493 202 E HA 0.005 4.355 4.350 0.000 0.000 0.255 202 E C -0.247 176.352 176.600 -0.003 0.000 0.999 202 E CA -0.190 56.207 56.400 -0.004 0.000 0.934 202 E CB 0.007 29.705 29.700 -0.004 0.000 0.940 202 E HN 0.408 nan 8.360 nan 0.000 0.473 203 E N 0.943 121.144 120.200 0.002 0.000 2.422 203 E HA 0.285 4.635 4.350 0.000 0.000 0.260 203 E C 0.908 177.509 176.600 0.002 0.000 1.108 203 E CA -0.048 56.355 56.400 0.003 0.000 0.943 203 E CB 0.170 29.875 29.700 0.009 0.000 0.961 203 E HN 0.606 nan 8.360 nan 0.000 0.443 204 G N 0.509 109.310 108.800 0.002 0.000 2.295 204 G HA2 -0.332 3.629 3.960 0.000 0.000 0.287 204 G HA3 -0.332 3.629 3.960 0.000 0.000 0.287 204 G C -0.335 174.564 174.900 -0.001 0.000 1.055 204 G CA 0.501 45.601 45.100 0.001 0.000 0.922 204 G HN 0.685 nan 8.290 nan 0.000 0.503 205 E N -0.511 119.688 120.200 -0.003 0.000 2.313 205 E HA 0.380 4.730 4.350 0.000 0.000 0.280 205 E C -0.620 175.975 176.600 -0.008 0.000 0.898 205 E CA -0.639 55.757 56.400 -0.006 0.000 0.803 205 E CB 1.159 30.854 29.700 -0.008 0.000 1.286 205 E HN 0.331 nan 8.360 nan 0.000 0.401 206 E N 3.556 123.752 120.200 -0.007 0.000 2.249 206 E HA 0.229 4.579 4.350 0.000 0.000 0.280 206 E C -0.832 175.761 176.600 -0.011 0.000 1.016 206 E CA -0.780 55.616 56.400 -0.007 0.000 0.830 206 E CB 0.907 30.606 29.700 -0.003 0.000 1.081 206 E HN 0.346 nan 8.360 nan 0.000 0.395 207 L N 4.755 125.970 121.223 -0.014 0.000 2.385 207 L HA 0.185 4.525 4.340 0.000 0.000 0.281 207 L C -0.304 176.560 176.870 -0.010 0.000 1.106 207 L CA 0.498 55.327 54.840 -0.019 0.000 0.856 207 L CB 0.061 42.103 42.059 -0.027 0.000 1.186 207 L HN 0.481 nan 8.230 nan 0.000 0.453 208 K N 3.554 123.947 120.400 -0.011 0.000 2.118 208 K HA 0.543 4.863 4.320 0.000 0.000 0.240 208 K C 0.025 176.623 176.600 -0.003 0.000 1.035 208 K CA -0.293 55.992 56.287 -0.004 0.000 0.899 208 K CB 0.495 32.992 32.500 -0.005 0.000 1.085 208 K HN 0.779 nan 8.250 nan 0.000 0.498 209 A N 3.055 125.878 122.820 0.005 0.000 2.537 209 A HA 0.112 4.432 4.320 0.000 0.000 0.260 209 A C -1.997 175.583 177.584 -0.008 0.000 1.082 209 A CA -0.736 51.307 52.037 0.010 0.000 0.765 209 A CB -0.734 18.280 19.000 0.022 0.000 1.019 209 A HN 0.354 nan 8.150 nan 0.000 0.507 210 P HA 0.325 nan 4.420 nan 0.000 0.281 210 P C -0.538 176.731 177.300 -0.050 0.000 1.281 210 P CA -0.591 62.481 63.100 -0.046 0.000 0.811 210 P CB 0.833 32.489 31.700 -0.073 0.000 1.154 211 E N 0.039 120.199 120.200 -0.067 0.000 2.266 211 E HA 0.503 4.853 4.350 0.000 0.000 0.277 211 E C -0.380 176.142 176.600 -0.131 0.000 1.018 211 E CA -0.431 55.927 56.400 -0.070 0.000 0.840 211 E CB 0.753 30.415 29.700 -0.062 0.000 1.082 211 E HN 0.344 nan 8.360 nan 0.000 0.395 212 I N 1.601 122.071 120.570 -0.166 0.000 2.569 212 I HA 0.528 4.698 4.170 0.000 0.000 0.290 212 I C -0.800 175.162 176.117 -0.259 0.000 1.088 212 I CA -0.797 60.293 61.300 -0.352 0.000 1.047 212 I CB 1.977 39.514 38.000 -0.771 0.000 1.237 212 I HN 0.492 nan 8.210 nan 0.000 0.421 213 A N 4.177 126.912 122.820 -0.140 0.000 2.435 213 A HA 0.922 5.242 4.320 0.000 0.000 0.304 213 A C -0.632 177.077 177.584 0.207 0.000 1.064 213 A CA -0.501 51.608 52.037 0.119 0.000 0.727 213 A CB 1.999 21.099 19.000 0.166 0.000 1.284 213 A HN 0.741 nan 8.150 nan 0.000 0.415 214 S N 0.921 116.814 115.700 0.323 0.000 2.588 214 S HA 0.844 5.314 4.470 0.000 0.000 0.275 214 S C -0.940 173.625 174.600 -0.059 0.000 1.130 214 S CA -0.557 57.773 58.200 0.216 0.000 0.855 214 S CB 1.435 64.833 63.200 0.329 0.000 1.116 214 S HN 1.486 nan 8.310 nan 0.000 0.472 215 I N 1.754 122.181 120.570 -0.237 0.000 2.752 215 I HA 0.640 4.810 4.170 0.000 0.000 0.295 215 I C -1.204 174.819 176.117 -0.157 0.000 1.219 215 I CA -0.284 60.800 61.300 -0.360 0.000 1.030 215 I CB 2.308 39.762 38.000 -0.910 0.000 1.259 215 I HN 1.088 nan 8.210 nan 0.000 0.423 216 T N 3.366 117.881 114.554 -0.066 0.000 2.908 216 T HA 0.571 4.921 4.350 0.000 0.000 0.290 216 T C -0.275 174.402 174.700 -0.038 0.000 1.034 216 T CA -0.745 61.321 62.100 -0.056 0.000 1.010 216 T CB 1.708 70.614 68.868 0.062 0.000 1.068 216 T HN 0.305 nan 8.240 nan 0.000 0.481 217 V N 2.053 121.934 119.914 -0.054 0.000 2.752 217 V HA 0.318 4.438 4.120 0.000 0.000 0.306 217 V C 1.861 177.959 176.094 0.007 0.000 1.099 217 V CA 1.527 63.811 62.300 -0.028 0.000 1.240 217 V CB -0.222 31.578 31.823 -0.038 0.000 0.887 217 V HN 1.593 nan 8.190 nan 0.000 0.499 218 G N 3.317 112.128 108.800 0.018 0.000 2.155 218 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 218 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 218 G C 0.086 175.039 174.900 0.088 0.000 0.983 218 G CA 0.362 45.486 45.100 0.040 0.000 0.676 218 G HN 0.711 nan 8.290 nan 0.000 0.528 219 N N -0.808 117.963 118.700 0.117 0.000 2.629 219 N HA 0.447 5.187 4.740 0.000 0.000 0.279 219 N C -0.336 175.277 175.510 0.171 0.000 1.344 219 N CA -0.798 52.327 53.050 0.126 0.000 0.789 219 N CB 1.351 39.877 38.487 0.065 0.000 1.508 219 N HN 0.165 nan 8.380 nan 0.000 0.516 220 K N 0.195 120.631 120.400 0.060 0.000 2.109 220 K HA 0.300 4.620 4.320 0.000 0.000 0.243 220 K C -0.561 176.032 176.600 -0.012 0.000 1.006 220 K CA -0.441 55.796 56.287 -0.084 0.000 0.917 220 K CB 0.725 33.131 32.500 -0.156 0.000 1.081 220 K HN 0.393 nan 8.250 nan 0.000 0.468 221 Y N 1.535 121.801 120.300 -0.056 0.000 2.578 221 Y HA -0.057 4.493 4.550 0.000 0.000 0.339 221 Y C 0.687 176.606 175.900 0.031 0.000 1.231 221 Y CA 0.504 58.613 58.100 0.016 0.000 1.461 221 Y CB 0.591 39.053 38.460 0.004 0.000 1.323 221 Y HN 0.455 nan 8.280 nan 0.000 0.590 222 R N 4.028 124.690 120.500 0.270 0.000 2.621 222 R HA 0.565 4.905 4.340 0.000 0.000 0.292 222 R C -1.937 174.541 176.300 0.296 0.000 0.969 222 R CA -0.830 55.400 56.100 0.217 0.000 0.887 222 R CB 1.203 31.588 30.300 0.141 0.000 1.180 222 R HN 0.439 nan 8.270 nan 0.000 0.450 223 I N 3.811 124.511 120.570 0.217 0.000 2.331 223 I HA 0.215 4.385 4.170 0.000 0.000 0.292 223 I C -0.223 176.061 176.117 0.279 0.000 0.998 223 I CA -0.948 60.481 61.300 0.216 0.000 1.267 223 I CB 0.386 38.450 38.000 0.107 0.000 1.386 223 I HN 0.582 nan 8.210 nan 0.000 0.476 224 Y N 4.975 125.300 120.300 0.042 0.000 2.511 224 Y HA 0.028 4.578 4.550 0.000 0.000 0.332 224 Y C 1.220 177.139 175.900 0.032 0.000 1.177 224 Y CA -0.654 57.470 58.100 0.040 0.000 1.422 224 Y CB 0.088 38.565 38.460 0.028 0.000 1.271 224 Y HN 0.547 nan 8.280 nan 0.000 0.550 225 D N 2.050 122.543 120.400 0.155 0.000 2.312 225 D HA 0.054 4.694 4.640 0.000 0.000 0.248 225 D C 0.236 176.602 176.300 0.111 0.000 1.086 225 D CA -0.395 53.665 54.000 0.101 0.000 0.948 225 D CB 1.158 41.992 40.800 0.057 0.000 1.162 225 D HN 0.512 nan 8.370 nan 0.000 0.446 226 Q N 1.305 121.152 119.800 0.079 0.000 2.118 226 Q HA -0.264 4.076 4.340 0.000 0.000 0.211 226 Q C 1.826 177.876 176.000 0.084 0.000 0.998 226 Q CA 2.179 58.026 55.803 0.073 0.000 0.872 226 Q CB -0.487 28.278 28.738 0.046 0.000 0.925 226 Q HN 0.659 nan 8.270 nan 0.000 0.414 227 E N 0.306 120.545 120.200 0.066 0.000 2.150 227 E HA -0.170 4.180 4.350 0.000 0.000 0.193 227 E C 1.907 178.554 176.600 0.079 0.000 0.985 227 E CA 0.902 57.337 56.400 0.057 0.000 0.814 227 E CB -0.012 29.706 29.700 0.031 0.000 0.752 227 E HN 0.472 nan 8.360 nan 0.000 0.466 228 E N -0.083 120.177 120.200 0.100 0.000 2.150 228 E HA -0.161 4.190 4.350 0.000 0.000 0.193 228 E C 1.817 178.617 176.600 0.334 0.000 0.985 228 E CA 0.921 57.408 56.400 0.144 0.000 0.814 228 E CB 0.261 29.999 29.700 0.064 0.000 0.752 228 E HN 0.089 nan 8.360 nan 0.000 0.466 229 V N 1.329 121.433 119.914 0.315 0.000 2.379 229 V HA -0.216 3.904 4.120 0.000 0.000 0.245 229 V C 2.182 178.467 176.094 0.318 0.000 1.044 229 V CA 1.649 64.157 62.300 0.346 0.000 1.036 229 V CB -0.367 31.561 31.823 0.175 0.000 0.664 229 V HN 0.204 nan 8.190 nan 0.000 0.453 230 K N 0.328 120.837 120.400 0.182 0.000 2.103 230 K HA -0.213 4.107 4.320 0.000 0.000 0.207 230 K C 2.092 178.747 176.600 0.092 0.000 1.048 230 K CA 1.315 57.670 56.287 0.115 0.000 0.930 230 K CB -0.267 32.272 32.500 0.064 0.000 0.716 230 K HN 0.333 nan 8.250 nan 0.000 0.444 231 K N -0.172 120.260 120.400 0.054 0.000 2.520 231 K HA -0.135 4.185 4.320 0.000 0.000 0.197 231 K C 1.036 177.489 176.600 -0.246 0.000 1.044 231 K CA 1.115 57.334 56.287 -0.114 0.000 0.938 231 K CB -0.043 32.329 32.500 -0.212 0.000 0.767 231 K HN 0.106 nan 8.250 nan 0.000 0.481 232 F N -0.586 119.381 119.950 0.027 0.000 2.706 232 F HA 0.208 4.735 4.527 0.000 0.000 0.308 232 F C 0.686 176.490 175.800 0.005 0.000 1.095 232 F CA -0.474 57.537 58.000 0.019 0.000 1.244 232 F CB 0.332 39.347 39.000 0.025 0.000 1.063 232 F HN -0.174 nan 8.300 nan 0.000 0.582 233 L N 0.000 121.317 121.223 0.157 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.090 0.000 0.813 233 L CB 0.000 42.100 42.059 0.068 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502