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 2dys_1_O DATA FIRST_RESID 2 DATA SEQUENCE AYPMQLGFQD ATSPIMEELL HFHDHTLMIV FLISSLVLYI ISLMLTTKLT DATA SEQUENCE HTSTMDAQEV ETIWTILPAI ILILIALPSL RILYMMDEIN NPSLTVKTMG DATA SEQUENCE HQWYWSYEYT DYEDLSFDSY MIPTSELKPG ELRLLEVDNR VVLPMEMTIR DATA SEQUENCE MLVSSEDVLH SWAVPSLGLK TDAIPGRLNQ TTLMSSRPGL YYGQCSEICG DATA SEQUENCE SNHSFMPIVL ELVPLKYFEK WSASML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.520 177.584 -0.106 0.000 1.274 2 A CA 0.000 51.930 52.037 -0.178 0.000 0.836 2 A CB 0.000 18.877 19.000 -0.205 0.000 0.831 3 Y N -0.361 119.923 120.300 -0.026 0.000 2.534 3 Y HA 0.789 5.339 4.550 -0.000 0.000 0.329 3 Y C -2.512 173.373 175.900 -0.024 0.000 1.154 3 Y CA -3.118 54.964 58.100 -0.029 0.000 1.192 3 Y CB -0.143 38.307 38.460 -0.018 0.000 1.275 3 Y HN 0.419 nan 8.280 nan 0.000 0.491 4 P HA 0.084 nan 4.420 nan 0.000 0.266 4 P C -0.338 177.007 177.300 0.075 0.000 1.195 4 P CA 0.287 63.419 63.100 0.054 0.000 0.768 4 P CB 0.291 32.023 31.700 0.053 0.000 0.838 5 M N -1.327 118.279 119.600 0.010 0.000 2.653 5 M HA -0.262 4.218 4.480 -0.000 0.000 0.203 5 M C 0.139 176.441 176.300 0.004 0.000 0.502 5 M CA 0.753 56.061 55.300 0.014 0.000 0.601 5 M CB -1.271 31.357 32.600 0.046 0.000 2.228 5 M HN 0.530 nan 8.290 nan 0.000 0.711 6 Q N 0.600 120.328 119.800 -0.121 0.000 2.332 6 Q HA 0.293 4.633 4.340 -0.000 0.000 0.263 6 Q C 0.723 176.641 176.000 -0.136 0.000 0.979 6 Q CA -0.076 55.582 55.803 -0.242 0.000 0.885 6 Q CB 0.799 29.122 28.738 -0.690 0.000 1.218 6 Q HN 0.622 nan 8.270 nan 0.000 0.405 7 L N 2.422 123.606 121.223 -0.066 0.000 2.362 7 L HA 0.348 4.688 4.340 -0.000 0.000 0.204 7 L C 1.101 177.907 176.870 -0.106 0.000 1.060 7 L CA 0.438 55.245 54.840 -0.055 0.000 0.827 7 L CB 0.055 42.119 42.059 0.007 0.000 1.027 7 L HN 0.740 nan 8.230 nan 0.000 0.474 8 G N -1.017 107.729 108.800 -0.090 0.000 3.008 8 G HA2 0.392 4.352 3.960 -0.000 0.000 0.181 8 G HA3 0.392 4.352 3.960 -0.000 0.000 0.181 8 G C -0.857 173.919 174.900 -0.206 0.000 1.309 8 G CA -0.625 44.372 45.100 -0.172 0.000 1.009 8 G HN -0.158 nan 8.290 nan 0.000 0.584 9 F N 0.823 120.746 119.950 -0.046 0.000 2.459 9 F HA 0.217 4.744 4.527 -0.000 0.000 0.346 9 F C 1.346 177.139 175.800 -0.010 0.000 1.128 9 F CA -0.245 57.719 58.000 -0.060 0.000 1.268 9 F CB 0.820 39.780 39.000 -0.067 0.000 1.161 9 F HN 0.211 nan 8.300 nan 0.000 0.583 10 Q N 1.448 121.388 119.800 0.234 0.000 2.392 10 Q HA 0.020 4.361 4.340 -0.000 0.000 0.262 10 Q C -0.871 175.233 176.000 0.174 0.000 1.003 10 Q CA -0.545 55.365 55.803 0.177 0.000 0.888 10 Q CB 0.390 29.204 28.738 0.126 0.000 1.260 10 Q HN 0.455 nan 8.270 nan 0.000 0.435 11 D N 1.224 121.738 120.400 0.190 0.000 2.533 11 D HA 0.073 4.713 4.640 -0.000 0.000 0.236 11 D C -0.443 175.891 176.300 0.056 0.000 1.137 11 D CA 0.370 54.444 54.000 0.124 0.000 0.867 11 D CB 0.443 41.317 40.800 0.124 0.000 1.170 11 D HN 0.548 nan 8.370 nan 0.000 0.474 12 A N 2.669 125.493 122.820 0.007 0.000 2.524 12 A HA 0.205 4.525 4.320 -0.000 0.000 0.250 12 A C 1.094 178.640 177.584 -0.065 0.000 1.078 12 A CA 0.134 52.140 52.037 -0.051 0.000 0.761 12 A CB 0.192 19.153 19.000 -0.064 0.000 1.012 12 A HN 0.587 nan 8.150 nan 0.000 0.500 13 T N 1.086 115.556 114.554 -0.139 0.000 2.985 13 T HA 0.186 4.536 4.350 -0.000 0.000 0.254 13 T C 0.740 175.314 174.700 -0.211 0.000 1.021 13 T CA 0.732 62.691 62.100 -0.236 0.000 0.957 13 T CB -0.119 68.413 68.868 -0.559 0.000 1.047 13 T HN 0.950 nan 8.240 nan 0.000 0.511 14 S N 0.539 116.146 115.700 -0.156 0.000 2.634 14 S HA 0.546 5.016 4.470 -0.000 0.000 0.296 14 S C -2.582 171.972 174.600 -0.076 0.000 1.104 14 S CA -1.494 56.636 58.200 -0.118 0.000 0.920 14 S CB 2.224 65.352 63.200 -0.121 0.000 1.111 14 S HN -0.246 nan 8.310 nan 0.000 0.493 15 P HA -0.011 nan 4.420 nan 0.000 0.216 15 P C 1.385 178.670 177.300 -0.025 0.000 1.153 15 P CA 0.554 63.639 63.100 -0.025 0.000 0.848 15 P CB 0.015 31.703 31.700 -0.019 0.000 0.787 16 I N -1.240 119.303 120.570 -0.044 0.000 2.179 16 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 16 I C 2.154 178.228 176.117 -0.071 0.000 1.088 16 I CA 1.718 62.988 61.300 -0.050 0.000 1.357 16 I CB -1.279 36.685 38.000 -0.060 0.000 1.051 16 I HN 0.028 nan 8.210 nan 0.000 0.409 17 M N 0.729 120.268 119.600 -0.101 0.000 2.202 17 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 17 M C 2.064 178.281 176.300 -0.138 0.000 1.063 17 M CA 1.670 56.880 55.300 -0.149 0.000 1.097 17 M CB -0.582 31.920 32.600 -0.164 0.000 1.382 17 M HN 0.185 nan 8.290 nan 0.000 0.413 18 E N -0.645 119.503 120.200 -0.086 0.000 2.051 18 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 18 E C 1.928 178.495 176.600 -0.055 0.000 0.991 18 E CA 1.489 57.844 56.400 -0.075 0.000 0.799 18 E CB -0.106 29.609 29.700 0.025 0.000 0.748 18 E HN 0.494 nan 8.360 nan 0.000 0.449 19 E N 0.648 120.871 120.200 0.038 0.000 2.097 19 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 19 E C 1.981 178.640 176.600 0.098 0.000 1.000 19 E CA 0.993 57.456 56.400 0.104 0.000 0.804 19 E CB -0.149 29.580 29.700 0.049 0.000 0.740 19 E HN 0.236 nan 8.360 nan 0.000 0.454 20 L N -0.388 120.843 121.223 0.014 0.000 2.156 20 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 20 L C 2.391 179.294 176.870 0.056 0.000 1.095 20 L CA 0.598 55.468 54.840 0.050 0.000 0.770 20 L CB -0.333 41.663 42.059 -0.105 0.000 0.914 20 L HN 0.206 nan 8.230 nan 0.000 0.439 21 L N -0.984 120.180 121.223 -0.099 0.000 2.046 21 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 21 L C 2.814 179.663 176.870 -0.034 0.000 1.077 21 L CA 1.041 55.839 54.840 -0.070 0.000 0.747 21 L CB -0.710 41.211 42.059 -0.230 0.000 0.896 21 L HN 0.363 nan 8.230 nan 0.000 0.432 22 H N -1.285 117.878 119.070 0.156 0.000 2.357 22 H HA -0.194 4.362 4.556 -0.000 0.000 0.301 22 H C 2.038 177.478 175.328 0.187 0.000 1.082 22 H CA 1.651 57.785 56.048 0.144 0.000 1.342 22 H CB -0.513 29.312 29.762 0.106 0.000 1.389 22 H HN 0.346 nan 8.280 nan 0.000 0.511 23 F N 1.240 121.297 119.950 0.178 0.000 2.146 23 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 23 F C 2.881 178.810 175.800 0.214 0.000 1.096 23 F CA 1.440 59.540 58.000 0.166 0.000 1.275 23 F CB -0.213 38.855 39.000 0.114 0.000 1.008 23 F HN 0.200 nan 8.300 nan 0.000 0.480 24 H N -0.204 118.831 119.070 -0.058 0.000 2.387 24 H HA -0.153 4.403 4.556 0.000 0.000 0.299 24 H C 1.422 176.686 175.328 -0.106 0.000 1.090 24 H CA 1.801 57.767 56.048 -0.136 0.000 1.332 24 H CB -0.193 29.669 29.762 0.167 0.000 1.386 24 H HN 0.276 nan 8.280 nan 0.000 0.516 25 D N -0.322 120.021 120.400 -0.094 0.000 2.117 25 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 25 D C 2.144 178.373 176.300 -0.119 0.000 0.987 25 D CA 1.363 55.298 54.000 -0.109 0.000 0.829 25 D CB -0.551 40.296 40.800 0.079 0.000 0.961 25 D HN 0.569 nan 8.370 nan 0.000 0.460 26 H N 0.190 119.171 119.070 -0.149 0.000 2.319 26 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 26 H C 1.855 177.048 175.328 -0.225 0.000 1.092 26 H CA 2.470 58.443 56.048 -0.126 0.000 1.302 26 H CB -0.300 29.434 29.762 -0.045 0.000 1.373 26 H HN -0.063 nan 8.280 nan 0.000 0.497 27 T N 0.698 114.985 114.554 -0.445 0.000 2.708 27 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 27 T C 2.002 176.439 174.700 -0.437 0.000 1.037 27 T CA 1.247 63.045 62.100 -0.503 0.000 1.146 27 T CB -0.476 68.033 68.868 -0.599 0.000 0.865 27 T HN 0.227 nan 8.240 nan 0.000 0.435 28 L N 0.944 121.850 121.223 -0.529 0.000 2.127 28 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 28 L C 2.279 178.933 176.870 -0.360 0.000 1.089 28 L CA 1.592 56.102 54.840 -0.550 0.000 0.757 28 L CB -0.580 41.064 42.059 -0.690 0.000 0.899 28 L HN 0.284 nan 8.230 nan 0.000 0.434 29 M N -1.209 118.264 119.600 -0.212 0.000 2.086 29 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 29 M C 2.203 178.465 176.300 -0.063 0.000 1.067 29 M CA 1.972 57.243 55.300 -0.048 0.000 1.116 29 M CB -0.168 32.397 32.600 -0.057 0.000 1.348 29 M HN 0.308 nan 8.290 nan 0.000 0.407 30 I N -0.415 120.049 120.570 -0.177 0.000 2.179 30 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 30 I C 2.293 178.351 176.117 -0.098 0.000 1.088 30 I CA 1.073 62.288 61.300 -0.142 0.000 1.357 30 I CB -0.557 37.320 38.000 -0.205 0.000 1.051 30 I HN 0.146 nan 8.210 nan 0.000 0.409 31 V N 0.714 120.530 119.914 -0.164 0.000 2.287 31 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 31 V C 2.278 178.332 176.094 -0.067 0.000 1.053 31 V CA 2.098 64.300 62.300 -0.163 0.000 1.027 31 V CB -0.645 31.003 31.823 -0.291 0.000 0.646 31 V HN 0.297 nan 8.190 nan 0.000 0.447 32 F N -1.280 118.622 119.950 -0.081 0.000 2.102 32 F HA -0.220 4.307 4.527 0.000 0.000 0.298 32 F C 2.306 178.076 175.800 -0.049 0.000 1.105 32 F CA 0.927 58.890 58.000 -0.062 0.000 1.239 32 F CB -0.191 38.769 39.000 -0.067 0.000 0.991 32 F HN 0.142 nan 8.300 nan 0.000 0.474 33 L N 0.613 121.929 121.223 0.154 0.000 1.970 33 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 33 L C 2.231 179.134 176.870 0.055 0.000 1.071 33 L CA 1.801 56.683 54.840 0.070 0.000 0.751 33 L CB -1.158 40.919 42.059 0.030 0.000 0.889 33 L HN 0.107 nan 8.230 nan 0.000 0.432 34 I N -0.696 119.896 120.570 0.036 0.000 2.208 34 I HA -0.349 3.821 4.170 -0.000 0.000 0.245 34 I C 2.515 178.653 176.117 0.035 0.000 1.097 34 I CA 1.569 62.884 61.300 0.025 0.000 1.363 34 I CB -0.430 37.570 38.000 0.000 0.000 1.051 34 I HN 0.358 nan 8.210 nan 0.000 0.413 35 S N 0.305 116.036 115.700 0.051 0.000 2.383 35 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 35 S C 2.085 176.727 174.600 0.070 0.000 1.026 35 S CA 1.135 59.369 58.200 0.057 0.000 0.981 35 S CB -0.747 62.497 63.200 0.073 0.000 0.818 35 S HN 0.559 nan 8.310 nan 0.000 0.472 36 S N 2.148 117.898 115.700 0.084 0.000 2.406 36 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 36 S C 1.791 176.445 174.600 0.089 0.000 1.020 36 S CA 0.687 58.928 58.200 0.068 0.000 0.965 36 S CB -0.752 62.466 63.200 0.030 0.000 0.798 36 S HN 0.375 nan 8.310 nan 0.000 0.488 37 L N 2.055 123.328 121.223 0.083 0.000 2.017 37 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 37 L C 2.448 179.392 176.870 0.124 0.000 1.073 37 L CA 1.522 56.432 54.840 0.116 0.000 0.745 37 L CB -0.833 41.275 42.059 0.082 0.000 0.894 37 L HN 0.210 nan 8.230 nan 0.000 0.432 38 V N -0.475 119.479 119.914 0.065 0.000 2.343 38 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 38 V C 2.511 178.624 176.094 0.031 0.000 1.051 38 V CA 1.800 64.116 62.300 0.027 0.000 1.036 38 V CB -0.547 31.274 31.823 -0.003 0.000 0.654 38 V HN 0.539 nan 8.190 nan 0.000 0.451 39 L N -0.822 120.434 121.223 0.056 0.000 2.093 39 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 39 L C 2.270 179.190 176.870 0.083 0.000 1.085 39 L CA 2.039 56.910 54.840 0.053 0.000 0.755 39 L CB -0.808 41.286 42.059 0.058 0.000 0.904 39 L HN 0.474 nan 8.230 nan 0.000 0.435 40 Y N 0.243 120.541 120.300 -0.003 0.000 2.114 40 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 40 Y C 2.340 178.241 175.900 0.001 0.000 1.143 40 Y CA 2.011 60.110 58.100 -0.001 0.000 1.135 40 Y CB -0.487 37.973 38.460 0.001 0.000 0.980 40 Y HN 0.185 nan 8.280 nan 0.000 0.499 41 I N -0.015 120.471 120.570 -0.140 0.000 2.248 41 I HA -0.371 3.799 4.170 -0.000 0.000 0.248 41 I C 2.444 178.443 176.117 -0.197 0.000 1.107 41 I CA 1.696 62.855 61.300 -0.234 0.000 1.373 41 I CB -0.517 37.444 38.000 -0.064 0.000 1.055 41 I HN 0.306 nan 8.210 nan 0.000 0.418 42 I N 0.718 121.220 120.570 -0.114 0.000 2.163 42 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 42 I C 2.817 178.870 176.117 -0.107 0.000 1.085 42 I CA 2.015 63.263 61.300 -0.087 0.000 1.347 42 I CB -0.416 37.555 38.000 -0.048 0.000 1.044 42 I HN 0.360 nan 8.210 nan 0.000 0.408 43 S N 1.039 116.666 115.700 -0.121 0.000 2.402 43 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 43 S C 1.979 176.478 174.600 -0.167 0.000 1.021 43 S CA 0.843 58.978 58.200 -0.107 0.000 0.974 43 S CB -0.705 62.465 63.200 -0.049 0.000 0.800 43 S HN 0.380 nan 8.310 nan 0.000 0.484 44 L N 1.241 122.271 121.223 -0.321 0.000 2.027 44 L HA 0.090 4.430 4.340 -0.000 0.000 0.206 44 L C 2.431 179.207 176.870 -0.156 0.000 1.074 44 L CA 1.803 56.460 54.840 -0.306 0.000 0.745 44 L CB -0.703 41.057 42.059 -0.499 0.000 0.898 44 L HN 0.216 nan 8.230 nan 0.000 0.433 45 M N -0.782 118.738 119.600 -0.134 0.000 2.279 45 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 45 M C 1.926 178.194 176.300 -0.054 0.000 1.062 45 M CA 1.433 56.688 55.300 -0.075 0.000 1.099 45 M CB -0.985 31.578 32.600 -0.062 0.000 1.394 45 M HN 0.310 nan 8.290 nan 0.000 0.426 46 L N -0.357 120.831 121.223 -0.059 0.000 2.628 46 L HA 0.077 4.417 4.340 -0.000 0.000 0.229 46 L C 1.119 177.971 176.870 -0.030 0.000 1.137 46 L CA 0.254 55.071 54.840 -0.038 0.000 0.909 46 L CB -0.631 41.406 42.059 -0.036 0.000 1.137 46 L HN 0.289 nan 8.230 nan 0.000 0.470 47 T N -4.409 110.123 114.554 -0.036 0.000 3.293 47 T HA 0.168 4.518 4.350 -0.000 0.000 0.276 47 T C 0.296 174.988 174.700 -0.014 0.000 1.003 47 T CA -0.301 61.785 62.100 -0.022 0.000 0.916 47 T CB 0.258 69.112 68.868 -0.022 0.000 1.134 47 T HN 0.036 nan 8.240 nan 0.000 0.530 48 T N 0.215 114.762 114.554 -0.011 0.000 2.933 48 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 48 T C 0.297 174.997 174.700 0.001 0.000 1.092 48 T CA -0.721 61.378 62.100 -0.003 0.000 1.008 48 T CB 1.553 70.420 68.868 -0.002 0.000 1.102 48 T HN -0.140 nan 8.240 nan 0.000 0.469 49 K N 2.725 123.127 120.400 0.004 0.000 2.365 49 K HA 0.263 4.583 4.320 -0.000 0.000 0.197 49 K C 0.817 177.422 176.600 0.009 0.000 1.042 49 K CA 0.134 56.424 56.287 0.005 0.000 0.987 49 K CB -0.141 32.362 32.500 0.004 0.000 0.779 49 K HN 0.593 nan 8.250 nan 0.000 0.484 50 L N 1.814 123.044 121.223 0.012 0.000 2.483 50 L HA 0.008 4.348 4.340 -0.000 0.000 0.276 50 L C 0.808 177.696 176.870 0.029 0.000 1.213 50 L CA 0.282 55.132 54.840 0.017 0.000 0.843 50 L CB 0.445 42.515 42.059 0.018 0.000 1.107 50 L HN 0.129 nan 8.230 nan 0.000 0.487 51 T N -1.424 113.154 114.554 0.039 0.000 2.896 51 T HA 0.434 4.784 4.350 -0.000 0.000 0.297 51 T C -0.921 173.850 174.700 0.118 0.000 1.108 51 T CA -0.747 61.391 62.100 0.064 0.000 1.004 51 T CB 1.732 70.628 68.868 0.047 0.000 1.159 51 T HN 0.767 nan 8.240 nan 0.000 0.499 52 H N 0.897 119.969 119.070 0.003 0.000 3.093 52 H HA 0.347 4.903 4.556 0.000 0.000 0.311 52 H C 0.322 175.654 175.328 0.006 0.000 1.294 52 H CA -0.454 55.596 56.048 0.004 0.000 1.628 52 H CB 0.984 30.749 29.762 0.005 0.000 1.874 52 H HN 0.900 nan 8.280 nan 0.000 0.574 53 T N 0.525 115.197 114.554 0.197 0.000 3.069 53 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 53 T C 1.079 175.825 174.700 0.078 0.000 1.053 53 T CA 0.196 62.344 62.100 0.080 0.000 0.964 53 T CB 0.209 69.109 68.868 0.053 0.000 1.005 53 T HN 0.401 nan 8.240 nan 0.000 0.532 54 S N 1.342 117.157 115.700 0.192 0.000 2.624 54 S HA 0.303 4.773 4.470 -0.000 0.000 0.263 54 S C 0.230 174.855 174.600 0.043 0.000 1.287 54 S CA -0.421 57.861 58.200 0.137 0.000 0.990 54 S CB 0.256 63.576 63.200 0.200 0.000 0.950 54 S HN 0.269 nan 8.310 nan 0.000 0.561 55 T N 3.074 117.651 114.554 0.039 0.000 2.867 55 T HA 0.193 4.543 4.350 -0.000 0.000 0.297 55 T C 0.018 174.713 174.700 -0.009 0.000 0.989 55 T CA 0.506 62.608 62.100 0.003 0.000 1.159 55 T CB -0.417 68.459 68.868 0.014 0.000 0.928 55 T HN 0.529 nan 8.240 nan 0.000 0.538 56 M N 3.030 122.592 119.600 -0.065 0.000 2.300 56 M HA 0.300 4.780 4.480 -0.000 0.000 0.348 56 M C 0.088 176.370 176.300 -0.031 0.000 1.151 56 M CA -0.777 54.477 55.300 -0.076 0.000 1.046 56 M CB 1.225 33.741 32.600 -0.139 0.000 1.647 56 M HN 0.479 nan 8.290 nan 0.000 0.451 57 D N 1.362 121.749 120.400 -0.021 0.000 2.308 57 D HA 0.420 5.060 4.640 -0.000 0.000 0.251 57 D C 0.282 176.555 176.300 -0.045 0.000 1.127 57 D CA 0.099 54.085 54.000 -0.023 0.000 0.876 57 D CB 1.425 42.214 40.800 -0.019 0.000 1.176 57 D HN 0.665 nan 8.370 nan 0.000 0.446 58 A N 3.298 126.094 122.820 -0.039 0.000 2.014 58 A HA 0.007 4.327 4.320 -0.000 0.000 0.210 58 A C 1.264 178.786 177.584 -0.104 0.000 1.188 58 A CA 0.108 52.108 52.037 -0.062 0.000 0.731 58 A CB -0.268 18.735 19.000 0.006 0.000 0.858 58 A HN 0.551 nan 8.150 nan 0.000 0.464 59 Q N 1.172 120.931 119.800 -0.068 0.000 2.903 59 Q HA 0.162 4.502 4.340 -0.000 0.000 0.243 59 Q C 0.020 175.962 176.000 -0.096 0.000 1.366 59 Q CA 1.256 57.016 55.803 -0.071 0.000 0.898 59 Q CB -0.661 28.054 28.738 -0.038 0.000 1.718 59 Q HN 0.753 nan 8.270 nan 0.000 0.557 60 E N -0.900 119.206 120.200 -0.156 0.000 1.920 60 E HA -0.046 4.303 4.350 -0.000 0.000 0.250 60 E C 0.672 177.116 176.600 -0.258 0.000 1.075 60 E CA 0.293 56.596 56.400 -0.162 0.000 1.683 60 E CB -0.619 29.006 29.700 -0.126 0.000 3.768 60 E HN 0.093 nan 8.360 nan 0.000 0.959 61 V N 1.761 121.436 119.914 -0.398 0.000 2.871 61 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 61 V C 1.444 176.877 176.094 -1.102 0.000 1.082 61 V CA 1.862 63.751 62.300 -0.686 0.000 1.105 61 V CB -0.084 31.255 31.823 -0.806 0.000 0.713 61 V HN 0.304 nan 8.190 nan 0.000 0.473 62 E N -0.299 119.420 120.200 -0.802 0.000 2.274 62 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 62 E C 2.056 178.498 176.600 -0.263 0.000 0.996 62 E CA 1.528 57.574 56.400 -0.591 0.000 0.840 62 E CB -0.116 29.503 29.700 -0.136 0.000 0.772 62 E HN 0.640 nan 8.360 nan 0.000 0.491 63 T N 1.606 116.020 114.554 -0.234 0.000 2.770 63 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 63 T C 2.103 176.754 174.700 -0.081 0.000 1.039 63 T CA 0.621 62.656 62.100 -0.108 0.000 1.142 63 T CB -0.118 68.691 68.868 -0.098 0.000 0.868 63 T HN 0.088 nan 8.240 nan 0.000 0.435 64 I N 0.688 121.168 120.570 -0.151 0.000 2.076 64 I HA -0.176 3.994 4.170 -0.000 0.000 0.237 64 I C 2.019 178.185 176.117 0.083 0.000 1.059 64 I CA 1.502 62.766 61.300 -0.060 0.000 1.317 64 I CB -0.431 37.502 38.000 -0.111 0.000 1.037 64 I HN 0.519 nan 8.210 nan 0.000 0.398 65 W N 0.768 122.073 121.300 0.009 0.000 3.441 65 W HA 0.257 4.917 4.660 -0.000 0.000 0.361 65 W C 0.905 177.430 176.519 0.009 0.000 1.184 65 W CA -0.268 57.083 57.345 0.009 0.000 1.746 65 W CB -1.336 28.129 29.460 0.008 0.000 0.961 65 W HN -0.159 nan 8.180 nan 0.000 0.787 66 T N -0.133 114.573 114.554 0.254 0.000 3.313 66 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 66 T C 1.724 176.487 174.700 0.106 0.000 0.987 66 T CA 0.314 62.516 62.100 0.171 0.000 1.086 66 T CB 0.069 69.014 68.868 0.128 0.000 1.159 66 T HN -0.070 nan 8.240 nan 0.000 0.450 67 I N 1.820 122.438 120.570 0.080 0.000 2.315 67 I HA 0.020 4.190 4.170 -0.000 0.000 0.248 67 I C 2.209 178.364 176.117 0.064 0.000 1.117 67 I CA 1.146 62.480 61.300 0.057 0.000 1.404 67 I CB -1.121 36.900 38.000 0.036 0.000 1.071 67 I HN 0.208 nan 8.210 nan 0.000 0.419 68 L N 0.913 122.184 121.223 0.080 0.000 1.976 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 68 L C -0.269 176.643 176.870 0.071 0.000 1.071 68 L CA 2.343 57.229 54.840 0.077 0.000 0.746 68 L CB -1.647 40.470 42.059 0.097 0.000 0.890 68 L HN 0.125 nan 8.230 nan 0.000 0.432 69 P HA -0.177 nan 4.420 nan 0.000 0.216 69 P C 1.371 178.704 177.300 0.055 0.000 1.150 69 P CA 1.753 64.889 63.100 0.061 0.000 0.837 69 P CB -0.080 31.658 31.700 0.062 0.000 0.786 70 A N -0.713 122.142 122.820 0.059 0.000 1.902 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 70 A C 2.216 179.831 177.584 0.052 0.000 1.181 70 A CA 1.454 53.523 52.037 0.052 0.000 0.623 70 A CB -1.590 17.440 19.000 0.050 0.000 0.818 70 A HN 0.109 nan 8.150 nan 0.000 0.443 71 I N -0.467 120.134 120.570 0.052 0.000 2.202 71 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 71 I C 2.303 178.456 176.117 0.059 0.000 1.091 71 I CA 1.398 62.729 61.300 0.052 0.000 1.368 71 I CB -0.347 37.682 38.000 0.048 0.000 1.058 71 I HN 0.299 nan 8.210 nan 0.000 0.410 72 I N 0.618 121.220 120.570 0.054 0.000 2.264 72 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 72 I C 2.432 178.588 176.117 0.064 0.000 1.111 72 I CA 1.503 62.834 61.300 0.050 0.000 1.382 72 I CB -0.293 37.725 38.000 0.031 0.000 1.060 72 I HN 0.226 nan 8.210 nan 0.000 0.418 73 L N 0.096 121.357 121.223 0.062 0.000 2.056 73 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 73 L C 2.459 179.385 176.870 0.092 0.000 1.078 73 L CA 1.376 56.260 54.840 0.073 0.000 0.749 73 L CB -0.425 41.669 42.059 0.060 0.000 0.901 73 L HN 0.201 nan 8.230 nan 0.000 0.433 74 I N -0.725 119.893 120.570 0.081 0.000 2.394 74 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 74 I C 2.080 178.262 176.117 0.108 0.000 1.136 74 I CA 0.761 62.110 61.300 0.080 0.000 1.425 74 I CB -0.111 37.925 38.000 0.060 0.000 1.079 74 I HN 0.179 nan 8.210 nan 0.000 0.425 75 L N -0.019 121.283 121.223 0.131 0.000 2.376 75 L HA -0.062 4.278 4.340 -0.000 0.000 0.219 75 L C 2.102 179.173 176.870 0.336 0.000 1.133 75 L CA 1.649 56.607 54.840 0.197 0.000 0.816 75 L CB -0.454 41.718 42.059 0.188 0.000 0.933 75 L HN 0.211 nan 8.230 nan 0.000 0.449 76 I N -1.873 118.865 120.570 0.281 0.000 2.628 76 I HA -0.049 4.121 4.170 -0.000 0.000 0.255 76 I C 2.447 178.770 176.117 0.342 0.000 1.119 76 I CA 0.745 62.280 61.300 0.392 0.000 1.448 76 I CB -0.393 37.766 38.000 0.264 0.000 1.133 76 I HN 0.104 nan 8.210 nan 0.000 0.438 77 A N 1.293 124.229 122.820 0.193 0.000 1.902 77 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 77 A C 2.159 179.776 177.584 0.056 0.000 1.181 77 A CA 1.391 53.495 52.037 0.111 0.000 0.623 77 A CB -0.635 18.416 19.000 0.084 0.000 0.818 77 A HN 0.240 nan 8.150 nan 0.000 0.443 78 L N 0.324 121.585 121.223 0.064 0.000 1.956 78 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 78 L C -0.112 176.746 176.870 -0.020 0.000 1.073 78 L CA 2.705 57.559 54.840 0.023 0.000 0.762 78 L CB -1.898 40.178 42.059 0.029 0.000 0.889 78 L HN 0.295 nan 8.230 nan 0.000 0.433 79 P HA -0.114 nan 4.420 nan 0.000 0.221 79 P C 1.873 178.979 177.300 -0.323 0.000 1.150 79 P CA 1.436 64.480 63.100 -0.093 0.000 0.800 79 P CB 0.132 31.833 31.700 0.002 0.000 0.787 80 S N -0.294 115.130 115.700 -0.460 0.000 2.355 80 S HA -0.052 4.418 4.470 -0.000 0.000 0.222 80 S C 2.007 176.423 174.600 -0.306 0.000 1.031 80 S CA 0.765 58.526 58.200 -0.732 0.000 0.993 80 S CB -0.856 62.066 63.200 -0.463 0.000 0.859 80 S HN 0.029 nan 8.310 nan 0.000 0.453 81 L N 1.052 122.209 121.223 -0.110 0.000 2.156 81 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 81 L C 2.847 179.793 176.870 0.127 0.000 1.095 81 L CA 1.141 56.014 54.840 0.056 0.000 0.770 81 L CB -0.549 41.581 42.059 0.119 0.000 0.914 81 L HN 0.361 nan 8.230 nan 0.000 0.439 82 R N 1.186 121.695 120.500 0.015 0.000 2.083 82 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 82 R C 2.233 178.540 176.300 0.012 0.000 1.137 82 R CA 1.651 57.764 56.100 0.021 0.000 0.951 82 R CB -0.240 30.045 30.300 -0.026 0.000 0.851 82 R HN 0.289 nan 8.270 nan 0.000 0.434 83 I N 0.902 121.426 120.570 -0.077 0.000 2.315 83 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 83 I C 2.345 178.407 176.117 -0.092 0.000 1.117 83 I CA 0.503 61.747 61.300 -0.094 0.000 1.404 83 I CB -0.222 37.675 38.000 -0.172 0.000 1.071 83 I HN 0.256 nan 8.210 nan 0.000 0.419 84 L N 0.355 121.510 121.223 -0.113 0.000 2.017 84 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 84 L C 2.341 179.057 176.870 -0.258 0.000 1.073 84 L CA 2.078 56.804 54.840 -0.190 0.000 0.745 84 L CB -0.760 41.156 42.059 -0.239 0.000 0.894 84 L HN 0.130 nan 8.230 nan 0.000 0.432 85 Y N -1.551 118.711 120.300 -0.064 0.000 2.352 85 Y HA -0.185 4.365 4.550 -0.000 0.000 0.292 85 Y C 2.552 178.425 175.900 -0.044 0.000 1.136 85 Y CA 1.525 59.596 58.100 -0.048 0.000 1.227 85 Y CB -0.292 38.141 38.460 -0.044 0.000 0.991 85 Y HN 0.222 nan 8.280 nan 0.000 0.545 86 M N -0.724 118.907 119.600 0.053 0.000 2.175 86 M HA -0.242 4.238 4.480 -0.000 0.000 0.264 86 M C 1.843 178.131 176.300 -0.020 0.000 1.063 86 M CA 1.644 56.954 55.300 0.016 0.000 1.119 86 M CB -0.061 32.538 32.600 -0.000 0.000 1.377 86 M HN 0.276 nan 8.290 nan 0.000 0.415 87 M N -1.028 118.539 119.600 -0.055 0.000 2.374 87 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 87 M C 0.814 177.072 176.300 -0.070 0.000 1.067 87 M CA 1.218 56.477 55.300 -0.068 0.000 1.103 87 M CB -0.521 32.024 32.600 -0.092 0.000 1.402 87 M HN 0.195 nan 8.290 nan 0.000 0.444 88 D N 0.421 120.774 120.400 -0.078 0.000 2.360 88 D HA 0.034 4.674 4.640 -0.000 0.000 0.210 88 D C -0.041 176.247 176.300 -0.021 0.000 1.047 88 D CA 0.067 54.026 54.000 -0.069 0.000 0.854 88 D CB 0.404 41.133 40.800 -0.119 0.000 0.936 88 D HN 0.246 nan 8.370 nan 0.000 0.514 89 E N 0.327 120.525 120.200 -0.004 0.000 2.481 89 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 89 E C 0.104 176.702 176.600 -0.004 0.000 0.992 89 E CA 0.143 56.547 56.400 0.008 0.000 0.938 89 E CB 0.988 30.692 29.700 0.007 0.000 0.933 89 E HN 0.281 nan 8.360 nan 0.000 0.453 90 I N 3.572 124.142 120.570 0.000 0.000 2.533 90 I HA -0.088 4.082 4.170 -0.000 0.000 0.284 90 I C 1.401 177.514 176.117 -0.007 0.000 1.109 90 I CA 0.413 61.710 61.300 -0.005 0.000 1.412 90 I CB 0.166 38.165 38.000 -0.001 0.000 1.396 90 I HN 0.581 nan 8.210 nan 0.000 0.543 91 N N 4.807 123.500 118.700 -0.012 0.000 2.266 91 N HA 0.033 4.773 4.740 -0.000 0.000 0.217 91 N C -0.435 175.069 175.510 -0.010 0.000 1.211 91 N CA -0.283 52.760 53.050 -0.012 0.000 0.881 91 N CB 0.348 38.824 38.487 -0.017 0.000 1.153 91 N HN 0.546 nan 8.380 nan 0.000 0.489 92 N N 2.674 121.367 118.700 -0.012 0.000 2.482 92 N HA -0.062 4.678 4.740 -0.000 0.000 0.288 92 N C -2.602 172.904 175.510 -0.008 0.000 1.319 92 N CA 0.449 53.494 53.050 -0.008 0.000 0.671 92 N CB -0.287 38.199 38.487 -0.002 0.000 0.911 92 N HN 0.411 nan 8.380 nan 0.000 0.531 93 P HA 0.176 nan 4.420 nan 0.000 0.274 93 P C 0.238 177.538 177.300 -0.000 0.000 1.237 93 P CA -0.255 62.835 63.100 -0.016 0.000 0.793 93 P CB 0.768 32.449 31.700 -0.033 0.000 0.977 94 S N 0.092 115.798 115.700 0.010 0.000 2.503 94 S HA 0.165 4.635 4.470 -0.000 0.000 0.215 94 S C 0.621 175.259 174.600 0.064 0.000 1.003 94 S CA 0.088 58.314 58.200 0.045 0.000 0.910 94 S CB -0.252 62.980 63.200 0.053 0.000 0.790 94 S HN 0.462 nan 8.310 nan 0.000 0.514 95 L N 0.786 122.026 121.223 0.028 0.000 2.466 95 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 95 L C -1.649 175.208 176.870 -0.022 0.000 0.973 95 L CA 0.024 54.888 54.840 0.040 0.000 0.826 95 L CB 2.110 44.218 42.059 0.082 0.000 1.372 95 L HN -0.165 nan 8.230 nan 0.000 0.409 96 T N 3.177 117.710 114.554 -0.036 0.000 2.841 96 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 96 T C -1.170 173.457 174.700 -0.121 0.000 0.991 96 T CA -0.402 61.647 62.100 -0.086 0.000 0.966 96 T CB 1.566 70.382 68.868 -0.086 0.000 0.962 96 T HN 0.424 nan 8.240 nan 0.000 0.438 97 V N 3.594 123.381 119.914 -0.212 0.000 2.735 97 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 97 V C -0.335 175.581 176.094 -0.296 0.000 1.061 97 V CA -1.052 61.041 62.300 -0.347 0.000 0.913 97 V CB 2.263 33.741 31.823 -0.575 0.000 1.005 97 V HN 0.712 nan 8.190 nan 0.000 0.428 98 K N 1.166 121.413 120.400 -0.255 0.000 2.208 98 K HA 0.771 5.091 4.320 -0.000 0.000 0.247 98 K C -0.715 175.721 176.600 -0.273 0.000 0.953 98 K CA -0.541 55.601 56.287 -0.241 0.000 0.837 98 K CB 2.136 34.539 32.500 -0.162 0.000 1.131 98 K HN 0.732 nan 8.250 nan 0.000 0.431 99 T N 2.051 116.388 114.554 -0.362 0.000 2.921 99 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 99 T C -1.336 173.181 174.700 -0.304 0.000 1.013 99 T CA -0.834 60.980 62.100 -0.477 0.000 0.990 99 T CB 0.633 69.064 68.868 -0.728 0.000 1.023 99 T HN 0.307 nan 8.240 nan 0.000 0.447 100 M N 3.575 122.996 119.600 -0.297 0.000 2.311 100 M HA 0.460 4.940 4.480 -0.000 0.000 0.325 100 M C 0.691 176.642 176.300 -0.581 0.000 1.061 100 M CA -0.650 54.429 55.300 -0.369 0.000 0.957 100 M CB 1.155 33.515 32.600 -0.400 0.000 1.646 100 M HN 0.798 nan 8.290 nan 0.000 0.434 101 G N 2.885 111.275 108.800 -0.684 0.000 2.395 101 G HA2 0.575 4.535 3.960 -0.000 0.000 0.283 101 G HA3 0.575 4.535 3.960 -0.000 0.000 0.283 101 G C -0.625 173.328 174.900 -1.579 0.000 1.178 101 G CA -0.173 44.114 45.100 -1.355 0.000 0.837 101 G HN 0.766 nan 8.290 nan 0.000 0.518 102 H N 0.284 118.433 119.070 -1.535 0.000 2.980 102 H HA 0.271 4.827 4.556 -0.000 0.000 0.367 102 H C -0.720 173.892 175.328 -1.193 0.000 1.206 102 H CA -0.599 54.726 56.048 -1.205 0.000 1.126 102 H CB 1.954 30.811 29.762 -1.508 0.000 1.838 102 H HN 0.429 nan 8.280 nan 0.000 0.552 103 Q N 1.331 120.663 119.800 -0.779 0.000 2.406 103 Q HA 0.127 4.467 4.340 -0.000 0.000 0.242 103 Q C -0.745 174.844 176.000 -0.684 0.000 1.036 103 Q CA -0.055 54.905 55.803 -1.406 0.000 0.904 103 Q CB 1.083 28.797 28.738 -1.706 0.000 1.244 103 Q HN 0.358 nan 8.270 nan 0.000 0.478 104 W N 5.276 126.693 121.300 0.195 0.000 2.481 104 W HA 0.226 4.886 4.660 -0.000 0.000 0.285 104 W C -1.035 175.515 176.519 0.051 0.000 1.017 104 W CA -0.582 56.795 57.345 0.053 0.000 1.499 104 W CB 0.597 30.175 29.460 0.197 0.000 1.381 104 W HN 0.575 nan 8.180 nan 0.000 0.390 105 Y N -0.529 119.586 120.300 -0.309 0.000 2.779 105 Y HA 0.635 5.185 4.550 -0.000 0.000 0.340 105 Y C -1.873 173.721 175.900 -0.511 0.000 1.252 105 Y CA -2.505 55.364 58.100 -0.384 0.000 1.072 105 Y CB 0.564 38.519 38.460 -0.842 0.000 1.343 105 Y HN 0.032 nan 8.280 nan 0.000 0.450 106 W N 1.624 122.904 121.300 -0.032 0.000 2.689 106 W HA 0.747 5.407 4.660 0.000 0.000 0.340 106 W C -0.623 175.814 176.519 -0.135 0.000 1.060 106 W CA -0.609 56.632 57.345 -0.172 0.000 1.218 106 W CB 2.395 31.828 29.460 -0.046 0.000 1.410 106 W HN 0.707 nan 8.180 nan 0.000 0.528 107 S N 1.301 116.941 115.700 -0.100 0.000 2.532 107 S HA 0.731 5.201 4.470 -0.000 0.000 0.301 107 S C -1.465 172.781 174.600 -0.591 0.000 1.083 107 S CA -0.755 57.385 58.200 -0.101 0.000 1.025 107 S CB 1.230 64.540 63.200 0.183 0.000 1.056 107 S HN 0.373 nan 8.310 nan 0.000 0.494 108 Y N 0.147 120.314 120.300 -0.221 0.000 2.485 108 Y HA 0.581 5.131 4.550 -0.000 0.000 0.345 108 Y C 0.040 175.821 175.900 -0.198 0.000 0.998 108 Y CA -0.831 57.078 58.100 -0.318 0.000 1.059 108 Y CB 2.109 40.264 38.460 -0.508 0.000 1.234 108 Y HN 0.714 nan 8.280 nan 0.000 0.461 109 E N 2.287 122.513 120.200 0.043 0.000 2.265 109 E HA 0.293 4.643 4.350 -0.000 0.000 0.262 109 E C -1.910 174.792 176.600 0.171 0.000 0.889 109 E CA -0.701 55.782 56.400 0.139 0.000 0.789 109 E CB 1.637 31.360 29.700 0.039 0.000 1.221 109 E HN 0.576 nan 8.360 nan 0.000 0.414 110 Y N 1.548 121.944 120.300 0.160 0.000 2.721 110 Y HA 0.190 4.740 4.550 -0.000 0.000 0.328 110 Y C 0.916 176.887 175.900 0.117 0.000 1.003 110 Y CA -0.697 57.516 58.100 0.187 0.000 1.275 110 Y CB 1.263 39.925 38.460 0.336 0.000 1.097 110 Y HN 0.489 nan 8.280 nan 0.000 0.514 111 T N -3.237 111.420 114.554 0.172 0.000 3.266 111 T HA 0.098 4.448 4.350 -0.000 0.000 0.278 111 T C 0.556 175.259 174.700 0.006 0.000 1.010 111 T CA -0.370 61.786 62.100 0.093 0.000 0.909 111 T CB 0.000 68.905 68.868 0.061 0.000 1.122 111 T HN 0.323 nan 8.240 nan 0.000 0.536 112 D N 1.189 121.548 120.400 -0.068 0.000 2.117 112 D HA 0.001 4.641 4.640 -0.000 0.000 0.197 112 D C 0.811 176.888 176.300 -0.371 0.000 0.987 112 D CA 1.588 55.397 54.000 -0.319 0.000 0.829 112 D CB 0.086 40.526 40.800 -0.600 0.000 0.961 112 D HN 0.599 nan 8.370 nan 0.000 0.460 113 Y N 0.013 120.360 120.300 0.078 0.000 2.808 113 Y HA 0.249 4.799 4.550 -0.000 0.000 0.244 113 Y C 1.187 177.108 175.900 0.034 0.000 1.033 113 Y CA -0.419 57.709 58.100 0.047 0.000 1.415 113 Y CB -0.244 38.238 38.460 0.037 0.000 1.420 113 Y HN -0.317 nan 8.280 nan 0.000 0.484 114 E N 1.340 121.682 120.200 0.237 0.000 2.312 114 E HA 0.126 4.476 4.350 -0.000 0.000 0.259 114 E C -1.105 175.555 176.600 0.100 0.000 1.122 114 E CA -0.145 56.324 56.400 0.116 0.000 0.922 114 E CB 0.665 30.399 29.700 0.057 0.000 1.109 114 E HN 0.187 nan 8.360 nan 0.000 0.442 115 D N 1.168 121.611 120.400 0.072 0.000 2.557 115 D HA 0.181 4.821 4.640 -0.000 0.000 0.236 115 D C -0.826 175.530 176.300 0.092 0.000 1.154 115 D CA -0.343 53.705 54.000 0.080 0.000 0.985 115 D CB -0.125 40.712 40.800 0.061 0.000 1.010 115 D HN 0.008 nan 8.370 nan 0.000 0.516 116 L N 2.072 123.372 121.223 0.129 0.000 2.276 116 L HA 0.664 5.004 4.340 -0.000 0.000 0.286 116 L C -0.368 176.671 176.870 0.281 0.000 1.061 116 L CA -0.254 54.681 54.840 0.158 0.000 0.807 116 L CB 0.880 42.987 42.059 0.080 0.000 1.177 116 L HN 0.223 nan 8.230 nan 0.000 0.429 117 S N 4.290 120.177 115.700 0.312 0.000 2.543 117 S HA 0.868 5.338 4.470 -0.000 0.000 0.274 117 S C -0.994 173.864 174.600 0.430 0.000 1.149 117 S CA -0.688 57.693 58.200 0.302 0.000 0.866 117 S CB 1.018 64.322 63.200 0.173 0.000 1.111 117 S HN 0.938 nan 8.310 nan 0.000 0.457 118 F N -0.982 119.154 119.950 0.310 0.000 2.719 118 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 118 F C -1.486 174.524 175.800 0.350 0.000 1.138 118 F CA -1.013 57.163 58.000 0.293 0.000 0.943 118 F CB 0.334 39.517 39.000 0.305 0.000 1.304 118 F HN 0.424 nan 8.300 nan 0.000 0.445 119 D N 0.793 121.498 120.400 0.508 0.000 2.253 119 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 119 D C -0.949 175.711 176.300 0.601 0.000 1.049 119 D CA -0.305 53.956 54.000 0.436 0.000 0.929 119 D CB 1.894 42.839 40.800 0.243 0.000 1.176 119 D HN 0.597 nan 8.370 nan 0.000 0.437 120 S N 1.151 117.178 115.700 0.545 0.000 2.774 120 S HA 0.401 4.871 4.470 -0.000 0.000 0.297 120 S C -1.515 173.342 174.600 0.428 0.000 1.143 120 S CA -0.607 57.949 58.200 0.593 0.000 1.090 120 S CB -0.245 63.428 63.200 0.788 0.000 1.019 120 S HN 0.253 nan 8.310 nan 0.000 0.482 121 Y N 2.721 123.228 120.300 0.346 0.000 2.457 121 Y HA 0.469 5.019 4.550 -0.000 0.000 0.333 121 Y C 0.616 176.675 175.900 0.264 0.000 1.119 121 Y CA -1.007 57.269 58.100 0.293 0.000 1.143 121 Y CB 1.414 39.970 38.460 0.159 0.000 1.230 121 Y HN 0.554 nan 8.280 nan 0.000 0.469 122 M N 3.667 123.535 119.600 0.446 0.000 2.228 122 M HA 0.225 4.705 4.480 -0.000 0.000 0.351 122 M C -1.025 175.426 176.300 0.251 0.000 1.233 122 M CA -0.314 55.184 55.300 0.330 0.000 1.129 122 M CB 0.263 33.061 32.600 0.331 0.000 1.604 122 M HN 0.445 nan 8.290 nan 0.000 0.457 123 I N 7.349 128.035 120.570 0.193 0.000 2.436 123 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 123 I C -2.008 174.164 176.117 0.092 0.000 1.083 123 I CA -2.165 59.212 61.300 0.129 0.000 1.372 123 I CB -0.009 38.058 38.000 0.112 0.000 1.408 123 I HN 0.490 nan 8.210 nan 0.000 0.516 124 P HA 0.035 nan 4.420 nan 0.000 0.266 124 P C 1.053 178.357 177.300 0.006 0.000 1.193 124 P CA 0.273 63.378 63.100 0.009 0.000 0.770 124 P CB 0.552 32.246 31.700 -0.010 0.000 0.836 125 T N 0.704 115.248 114.554 -0.016 0.000 2.665 125 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 125 T C 1.815 176.511 174.700 -0.006 0.000 1.035 125 T CA 2.217 64.313 62.100 -0.008 0.000 1.151 125 T CB -0.777 68.077 68.868 -0.024 0.000 0.862 125 T HN 0.617 nan 8.240 nan 0.000 0.438 126 S N 1.630 117.320 115.700 -0.016 0.000 2.442 126 S HA -0.096 4.374 4.470 -0.000 0.000 0.236 126 S C 1.419 176.016 174.600 -0.004 0.000 1.007 126 S CA 0.906 59.099 58.200 -0.013 0.000 0.965 126 S CB -0.353 62.835 63.200 -0.020 0.000 0.773 126 S HN 0.655 nan 8.310 nan 0.000 0.504 127 E N 0.559 120.760 120.200 0.001 0.000 2.499 127 E HA 0.343 4.693 4.350 -0.000 0.000 0.199 127 E C -0.553 176.058 176.600 0.018 0.000 1.016 127 E CA -0.330 56.075 56.400 0.008 0.000 0.933 127 E CB 0.249 29.954 29.700 0.008 0.000 1.050 127 E HN 0.499 nan 8.360 nan 0.000 0.462 128 L N 1.948 123.183 121.223 0.020 0.000 2.426 128 L HA 0.147 4.487 4.340 -0.000 0.000 0.271 128 L C 0.406 177.288 176.870 0.021 0.000 1.169 128 L CA 0.045 54.901 54.840 0.027 0.000 0.836 128 L CB 0.535 42.610 42.059 0.027 0.000 1.112 128 L HN -0.078 nan 8.230 nan 0.000 0.465 129 K N 3.638 124.053 120.400 0.025 0.000 2.144 129 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 129 K C -2.316 174.294 176.600 0.016 0.000 1.005 129 K CA -1.734 54.565 56.287 0.019 0.000 0.932 129 K CB 0.315 32.828 32.500 0.021 0.000 1.021 129 K HN 0.262 nan 8.250 nan 0.000 0.462 130 P HA -0.111 nan 4.420 nan 0.000 0.260 130 P C 0.525 177.829 177.300 0.008 0.000 1.172 130 P CA 1.233 64.337 63.100 0.008 0.000 0.760 130 P CB 0.376 32.080 31.700 0.006 0.000 0.773 131 G N 1.909 110.712 108.800 0.005 0.000 2.195 131 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 131 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 131 G C 0.074 174.976 174.900 0.003 0.000 0.984 131 G CA -0.390 44.711 45.100 0.002 0.000 0.633 131 G HN 0.544 nan 8.290 nan 0.000 0.525 132 E N 0.226 120.434 120.200 0.012 0.000 2.331 132 E HA 0.485 4.835 4.350 -0.000 0.000 0.272 132 E C 0.455 177.061 176.600 0.009 0.000 1.036 132 E CA -0.541 55.873 56.400 0.023 0.000 0.864 132 E CB 0.959 30.684 29.700 0.042 0.000 1.035 132 E HN 0.343 nan 8.360 nan 0.000 0.408 133 L N 3.206 124.426 121.223 -0.004 0.000 2.361 133 L HA 0.221 4.561 4.340 -0.000 0.000 0.278 133 L C 0.903 177.779 176.870 0.010 0.000 1.113 133 L CA -0.142 54.676 54.840 -0.035 0.000 0.849 133 L CB 0.163 42.134 42.059 -0.147 0.000 1.155 133 L HN 0.319 nan 8.230 nan 0.000 0.452 134 R N 4.145 124.652 120.500 0.012 0.000 2.522 134 R HA 0.124 4.464 4.340 -0.000 0.000 0.284 134 R C 0.710 177.049 176.300 0.066 0.000 1.032 134 R CA 0.134 56.257 56.100 0.039 0.000 1.049 134 R CB 0.247 30.564 30.300 0.029 0.000 0.956 134 R HN 0.778 nan 8.270 nan 0.000 0.422 135 L N 2.662 123.951 121.223 0.111 0.000 5.060 135 L HA -0.340 4.000 4.340 -0.000 0.000 0.408 135 L C 0.719 177.698 176.870 0.182 0.000 0.917 135 L CA 0.773 55.720 54.840 0.178 0.000 1.627 135 L CB -1.211 40.964 42.059 0.194 0.000 1.732 135 L HN 0.713 nan 8.230 nan 0.000 0.611 136 L N -0.940 120.376 121.223 0.155 0.000 2.575 136 L HA 0.218 4.558 4.340 -0.000 0.000 0.228 136 L C 1.120 178.209 176.870 0.365 0.000 1.075 136 L CA -0.028 54.951 54.840 0.233 0.000 0.867 136 L CB 0.205 42.314 42.059 0.084 0.000 1.097 136 L HN 0.109 nan 8.230 nan 0.000 0.485 137 E N 1.788 122.153 120.200 0.275 0.000 2.331 137 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 137 E C -0.357 176.373 176.600 0.218 0.000 1.036 137 E CA -0.042 56.514 56.400 0.261 0.000 0.864 137 E CB 2.210 32.020 29.700 0.183 0.000 1.035 137 E HN -0.063 nan 8.360 nan 0.000 0.408 138 V N -1.045 118.981 119.914 0.187 0.000 2.960 138 V HA 0.268 4.388 4.120 -0.000 0.000 0.315 138 V C 0.806 177.011 176.094 0.184 0.000 1.087 138 V CA -0.850 61.582 62.300 0.220 0.000 0.982 138 V CB 1.818 33.795 31.823 0.255 0.000 1.039 138 V HN 0.547 nan 8.190 nan 0.000 0.437 139 D N 1.606 122.136 120.400 0.218 0.000 2.097 139 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 139 D C 0.404 176.792 176.300 0.146 0.000 0.989 139 D CA 1.305 55.405 54.000 0.167 0.000 0.827 139 D CB -0.425 40.480 40.800 0.175 0.000 0.966 139 D HN 0.548 nan 8.370 nan 0.000 0.456 140 N N 0.772 119.601 118.700 0.215 0.000 2.476 140 N HA 0.258 4.998 4.740 -0.000 0.000 0.257 140 N C -0.439 175.196 175.510 0.209 0.000 0.970 140 N CA -0.402 52.747 53.050 0.166 0.000 0.938 140 N CB 1.768 40.408 38.487 0.254 0.000 1.144 140 N HN 0.129 nan 8.380 nan 0.000 0.500 141 R N 0.260 120.790 120.500 0.049 0.000 2.577 141 R HA 0.413 4.753 4.340 -0.000 0.000 0.269 141 R C -0.040 176.259 176.300 -0.001 0.000 1.084 141 R CA -0.687 55.409 56.100 -0.006 0.000 1.163 141 R CB 0.924 31.160 30.300 -0.107 0.000 1.100 141 R HN 0.158 nan 8.270 nan 0.000 0.547 142 V N 3.075 122.930 119.914 -0.099 0.000 2.299 142 V HA 0.082 4.202 4.120 -0.000 0.000 0.255 142 V C 0.102 176.121 176.094 -0.125 0.000 1.100 142 V CA -0.459 61.778 62.300 -0.106 0.000 0.938 142 V CB 0.627 32.260 31.823 -0.318 0.000 1.139 142 V HN 0.428 nan 8.190 nan 0.000 0.490 143 V N 7.169 126.895 119.914 -0.312 0.000 2.521 143 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 143 V C 0.134 176.164 176.094 -0.107 0.000 1.034 143 V CA 0.263 62.285 62.300 -0.463 0.000 1.045 143 V CB 0.660 31.676 31.823 -1.345 0.000 0.974 143 V HN 0.618 nan 8.190 nan 0.000 0.480 144 L N 6.579 127.753 121.223 -0.082 0.000 2.424 144 L HA 0.562 4.902 4.340 -0.000 0.000 0.258 144 L C -2.650 174.032 176.870 -0.314 0.000 0.995 144 L CA -1.882 52.815 54.840 -0.238 0.000 0.821 144 L CB 3.311 45.284 42.059 -0.144 0.000 1.383 144 L HN 0.374 nan 8.230 nan 0.000 0.410 145 P HA 0.181 nan 4.420 nan 0.000 0.281 145 P C -0.956 176.260 177.300 -0.140 0.000 1.252 145 P CA -0.493 62.430 63.100 -0.295 0.000 0.778 145 P CB 1.022 32.493 31.700 -0.381 0.000 0.895 146 M N 0.534 120.106 119.600 -0.046 0.000 2.202 146 M HA 0.269 4.749 4.480 -0.000 0.000 0.316 146 M C 0.315 176.601 176.300 -0.023 0.000 1.138 146 M CA 0.136 55.420 55.300 -0.027 0.000 1.151 146 M CB -0.112 32.492 32.600 0.006 0.000 1.422 146 M HN 0.348 nan 8.290 nan 0.000 0.471 147 E N -0.435 119.749 120.200 -0.027 0.000 2.539 147 E HA -0.174 4.176 4.350 -0.000 0.000 0.253 147 E C -1.108 175.480 176.600 -0.020 0.000 1.145 147 E CA 0.639 57.027 56.400 -0.019 0.000 0.738 147 E CB -1.328 28.372 29.700 -0.001 0.000 1.308 147 E HN 0.622 nan 8.360 nan 0.000 0.409 148 M N -0.236 119.341 119.600 -0.038 0.000 2.518 148 M HA 0.253 4.733 4.480 -0.000 0.000 0.300 148 M C 0.017 176.288 176.300 -0.047 0.000 1.175 148 M CA -0.607 54.671 55.300 -0.036 0.000 0.890 148 M CB 2.089 34.660 32.600 -0.049 0.000 1.710 148 M HN -0.230 nan 8.290 nan 0.000 0.453 149 T N 3.838 118.372 114.554 -0.034 0.000 2.738 149 T HA 0.517 4.867 4.350 -0.000 0.000 0.294 149 T C 0.062 174.735 174.700 -0.046 0.000 0.914 149 T CA -0.037 62.040 62.100 -0.038 0.000 1.052 149 T CB -0.494 68.358 68.868 -0.026 0.000 0.897 149 T HN 0.364 nan 8.240 nan 0.000 0.522 150 I N 2.873 123.406 120.570 -0.063 0.000 2.460 150 I HA 0.458 4.628 4.170 -0.000 0.000 0.298 150 I C 0.555 176.623 176.117 -0.080 0.000 0.989 150 I CA -0.959 60.294 61.300 -0.077 0.000 1.173 150 I CB 1.606 39.545 38.000 -0.103 0.000 1.338 150 I HN 0.319 nan 8.210 nan 0.000 0.456 151 R N 6.479 126.926 120.500 -0.089 0.000 2.229 151 R HA 0.472 4.812 4.340 -0.000 0.000 0.332 151 R C -1.136 175.076 176.300 -0.147 0.000 0.989 151 R CA -0.629 55.411 56.100 -0.100 0.000 0.842 151 R CB 0.775 31.024 30.300 -0.084 0.000 1.119 151 R HN 0.516 nan 8.270 nan 0.000 0.456 152 M N 6.106 125.602 119.600 -0.173 0.000 2.180 152 M HA 0.338 4.818 4.480 -0.000 0.000 0.350 152 M C -0.842 175.304 176.300 -0.256 0.000 1.125 152 M CA -0.659 54.475 55.300 -0.276 0.000 1.031 152 M CB 1.410 33.791 32.600 -0.365 0.000 1.623 152 M HN 0.544 nan 8.290 nan 0.000 0.451 153 L N 3.836 124.894 121.223 -0.275 0.000 2.322 153 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 153 L C -0.600 176.108 176.870 -0.270 0.000 1.014 153 L CA -0.878 53.832 54.840 -0.217 0.000 0.815 153 L CB 1.919 43.881 42.059 -0.162 0.000 1.247 153 L HN 0.319 nan 8.230 nan 0.000 0.421 154 V N 1.718 121.506 119.914 -0.209 0.000 2.680 154 V HA 0.762 4.882 4.120 -0.000 0.000 0.309 154 V C -0.200 175.835 176.094 -0.099 0.000 1.052 154 V CA -0.319 61.872 62.300 -0.182 0.000 0.908 154 V CB 1.875 33.626 31.823 -0.121 0.000 1.001 154 V HN 0.859 nan 8.190 nan 0.000 0.431 155 S N 2.080 117.726 115.700 -0.090 0.000 2.727 155 S HA 0.816 5.286 4.470 -0.000 0.000 0.278 155 S C -1.083 173.446 174.600 -0.119 0.000 1.186 155 S CA 0.136 58.283 58.200 -0.087 0.000 0.836 155 S CB 2.006 65.141 63.200 -0.108 0.000 1.186 155 S HN 1.235 nan 8.310 nan 0.000 0.499 156 S N -0.351 115.259 115.700 -0.150 0.000 2.618 156 S HA 0.587 5.057 4.470 -0.000 0.000 0.277 156 S C -0.775 173.675 174.600 -0.250 0.000 1.138 156 S CA -0.431 57.623 58.200 -0.243 0.000 0.844 156 S CB 1.757 64.894 63.200 -0.105 0.000 1.127 156 S HN 0.717 nan 8.310 nan 0.000 0.474 157 E N 0.483 120.472 120.200 -0.352 0.000 2.526 157 E HA 0.165 4.515 4.350 -0.000 0.000 0.208 157 E C -0.542 175.969 176.600 -0.149 0.000 0.997 157 E CA 0.207 56.479 56.400 -0.215 0.000 0.961 157 E CB 0.486 30.088 29.700 -0.164 0.000 1.030 157 E HN 0.762 nan 8.360 nan 0.000 0.483 158 D N -0.838 119.464 120.400 -0.164 0.000 2.954 158 D HA 0.026 4.666 4.640 -0.000 0.000 0.137 158 D C 0.717 176.947 176.300 -0.116 0.000 1.293 158 D CA -0.214 53.710 54.000 -0.127 0.000 1.560 158 D CB -0.228 40.480 40.800 -0.153 0.000 1.654 158 D HN -0.075 nan 8.370 nan 0.000 0.193 159 V N -0.598 119.232 119.914 -0.140 0.000 3.596 159 V HA 0.514 4.634 4.120 -0.000 0.000 0.288 159 V C 0.411 176.360 176.094 -0.242 0.000 1.021 159 V CA -1.091 61.096 62.300 -0.187 0.000 1.020 159 V CB -0.014 31.673 31.823 -0.227 0.000 1.243 159 V HN 0.334 nan 8.190 nan 0.000 0.433 160 L N 1.494 122.552 121.223 -0.275 0.000 2.418 160 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 160 L C 0.318 176.880 176.870 -0.513 0.000 1.143 160 L CA -0.056 54.640 54.840 -0.241 0.000 0.809 160 L CB 0.214 42.186 42.059 -0.146 0.000 1.124 160 L HN 0.745 nan 8.230 nan 0.000 0.456 161 H N 0.210 119.251 119.070 -0.049 0.000 2.943 161 H HA 0.484 5.040 4.556 -0.000 0.000 0.323 161 H C -1.242 174.207 175.328 0.201 0.000 1.296 161 H CA -0.719 55.346 56.048 0.028 0.000 1.155 161 H CB 2.285 31.927 29.762 -0.199 0.000 1.882 161 H HN 0.453 nan 8.280 nan 0.000 0.553 162 S N 0.332 116.344 115.700 0.520 0.000 2.614 162 S HA 0.193 4.663 4.470 -0.000 0.000 0.275 162 S C -1.873 173.032 174.600 0.508 0.000 1.161 162 S CA -0.657 57.798 58.200 0.424 0.000 0.969 162 S CB 0.653 63.994 63.200 0.236 0.000 1.059 162 S HN 0.491 nan 8.310 nan 0.000 0.482 163 W N 5.631 127.014 121.300 0.137 0.000 2.342 163 W HA 0.665 5.325 4.660 -0.000 0.000 0.310 163 W C -0.228 176.205 176.519 -0.144 0.000 1.128 163 W CA -0.029 57.165 57.345 -0.252 0.000 1.322 163 W CB 0.625 29.828 29.460 -0.429 0.000 1.251 163 W HN 0.816 nan 8.180 nan 0.000 0.439 164 A N 4.459 127.017 122.820 -0.436 0.000 2.386 164 A HA 0.822 5.142 4.320 -0.000 0.000 0.311 164 A C -1.750 175.509 177.584 -0.542 0.000 1.068 164 A CA -0.739 51.091 52.037 -0.344 0.000 0.743 164 A CB 1.813 20.734 19.000 -0.132 0.000 1.258 164 A HN 0.398 nan 8.150 nan 0.000 0.429 165 V N 3.908 123.590 119.914 -0.387 0.000 2.516 165 V HA 0.229 4.349 4.120 -0.000 0.000 0.271 165 V C -2.110 173.890 176.094 -0.157 0.000 0.992 165 V CA -0.791 61.321 62.300 -0.312 0.000 0.857 165 V CB 1.335 32.931 31.823 -0.378 0.000 1.047 165 V HN 0.744 nan 8.190 nan 0.000 0.455 166 P HA -0.173 nan 4.420 nan 0.000 0.216 166 P C 1.777 179.037 177.300 -0.067 0.000 1.157 166 P CA 2.022 65.087 63.100 -0.058 0.000 0.880 166 P CB 0.184 31.882 31.700 -0.003 0.000 0.791 167 S N -1.078 114.607 115.700 -0.025 0.000 2.465 167 S HA -0.103 4.367 4.470 -0.000 0.000 0.241 167 S C 1.636 176.154 174.600 -0.136 0.000 1.000 167 S CA 1.077 59.254 58.200 -0.038 0.000 0.964 167 S CB -1.124 62.114 63.200 0.064 0.000 0.763 167 S HN 0.148 nan 8.310 nan 0.000 0.512 168 L N 0.441 121.574 121.223 -0.149 0.000 2.664 168 L HA 0.359 4.699 4.340 -0.000 0.000 0.233 168 L C 1.402 178.194 176.870 -0.130 0.000 1.113 168 L CA 0.199 54.943 54.840 -0.160 0.000 0.896 168 L CB -0.229 41.738 42.059 -0.154 0.000 1.163 168 L HN 0.478 nan 8.230 nan 0.000 0.497 169 G N 1.599 110.317 108.800 -0.137 0.000 2.256 169 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.272 169 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.272 169 G C -0.280 174.565 174.900 -0.091 0.000 1.076 169 G CA -0.065 44.950 45.100 -0.142 0.000 0.882 169 G HN 0.206 nan 8.290 nan 0.000 0.497 170 L N -0.794 120.384 121.223 -0.075 0.000 2.362 170 L HA 0.864 5.204 4.340 -0.000 0.000 0.271 170 L C 0.205 177.064 176.870 -0.019 0.000 1.002 170 L CA -1.018 53.809 54.840 -0.022 0.000 0.818 170 L CB 2.523 44.601 42.059 0.033 0.000 1.298 170 L HN 0.172 nan 8.230 nan 0.000 0.420 171 K N 1.664 122.084 120.400 0.033 0.000 2.636 171 K HA 0.347 4.667 4.320 -0.000 0.000 0.286 171 K C -1.769 174.882 176.600 0.084 0.000 1.100 171 K CA -0.222 56.097 56.287 0.052 0.000 0.991 171 K CB 1.710 34.225 32.500 0.025 0.000 1.323 171 K HN 0.626 nan 8.250 nan 0.000 0.478 172 T N 2.792 117.434 114.554 0.146 0.000 2.881 172 T HA 0.228 4.578 4.350 -0.000 0.000 0.291 172 T C -1.115 173.677 174.700 0.153 0.000 0.990 172 T CA -0.707 61.464 62.100 0.118 0.000 0.976 172 T CB 1.204 70.132 68.868 0.100 0.000 0.970 172 T HN 0.402 nan 8.240 nan 0.000 0.438 173 D N 2.566 123.032 120.400 0.109 0.000 2.414 173 D HA 0.386 5.026 4.640 -0.000 0.000 0.242 173 D C 0.063 176.437 176.300 0.123 0.000 1.129 173 D CA -0.032 54.041 54.000 0.122 0.000 0.885 173 D CB 0.715 41.553 40.800 0.065 0.000 1.198 173 D HN 0.630 nan 8.370 nan 0.000 0.437 174 A N 3.032 125.956 122.820 0.174 0.000 2.444 174 A HA 0.474 4.794 4.320 -0.000 0.000 0.332 174 A C -0.160 177.453 177.584 0.047 0.000 1.430 174 A CA -0.564 51.555 52.037 0.138 0.000 0.975 174 A CB -0.335 18.824 19.000 0.265 0.000 1.147 174 A HN 0.483 nan 8.150 nan 0.000 0.524 175 I N 4.690 125.261 120.570 0.002 0.000 2.378 175 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 175 I C -2.074 174.014 176.117 -0.048 0.000 0.992 175 I CA -2.369 58.914 61.300 -0.027 0.000 1.154 175 I CB 2.198 40.183 38.000 -0.024 0.000 1.315 175 I HN 0.413 nan 8.210 nan 0.000 0.448 176 P HA 0.022 nan 4.420 nan 0.000 0.265 176 P C 0.822 178.088 177.300 -0.057 0.000 1.193 176 P CA 0.623 63.680 63.100 -0.071 0.000 0.765 176 P CB 0.789 32.445 31.700 -0.074 0.000 0.823 177 G N 1.901 110.667 108.800 -0.057 0.000 2.179 177 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 177 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 177 G C 0.249 175.122 174.900 -0.044 0.000 0.977 177 G CA 0.126 45.198 45.100 -0.046 0.000 0.641 177 G HN 0.794 nan 8.290 nan 0.000 0.533 178 R N -0.682 119.790 120.500 -0.048 0.000 2.750 178 R HA 0.703 5.043 4.340 -0.000 0.000 0.281 178 R C -1.512 174.757 176.300 -0.052 0.000 0.972 178 R CA -1.067 55.007 56.100 -0.044 0.000 0.912 178 R CB 1.152 31.430 30.300 -0.037 0.000 1.187 178 R HN 0.282 nan 8.270 nan 0.000 0.464 179 L N 4.111 125.303 121.223 -0.052 0.000 2.337 179 L HA 0.432 4.772 4.340 -0.000 0.000 0.269 179 L C -1.320 175.514 176.870 -0.061 0.000 1.018 179 L CA -0.444 54.359 54.840 -0.063 0.000 0.876 179 L CB 0.930 42.951 42.059 -0.063 0.000 1.236 179 L HN 0.538 nan 8.230 nan 0.000 0.436 180 N N 3.184 121.848 118.700 -0.061 0.000 2.499 180 N HA 0.286 5.026 4.740 -0.000 0.000 0.281 180 N C -0.779 174.685 175.510 -0.075 0.000 1.098 180 N CA -0.156 52.861 53.050 -0.055 0.000 0.979 180 N CB 1.475 39.941 38.487 -0.034 0.000 1.121 180 N HN 0.619 nan 8.380 nan 0.000 0.466 181 Q N 0.529 120.289 119.800 -0.067 0.000 2.306 181 Q HA 0.606 4.946 4.340 -0.000 0.000 0.265 181 Q C -1.137 174.824 176.000 -0.066 0.000 1.022 181 Q CA -0.537 55.219 55.803 -0.078 0.000 0.853 181 Q CB 1.440 30.137 28.738 -0.069 0.000 1.327 181 Q HN 0.550 nan 8.270 nan 0.000 0.449 182 T N 0.853 115.362 114.554 -0.074 0.000 2.885 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.322 182 T C -1.407 173.258 174.700 -0.058 0.000 1.387 182 T CA -0.346 61.723 62.100 -0.051 0.000 1.041 182 T CB 1.532 70.389 68.868 -0.018 0.000 1.287 182 T HN 0.746 nan 8.240 nan 0.000 0.491 183 T N 2.196 116.723 114.554 -0.045 0.000 2.859 183 T HA 0.749 5.099 4.350 -0.000 0.000 0.281 183 T C -0.481 174.197 174.700 -0.036 0.000 1.005 183 T CA -0.808 61.263 62.100 -0.048 0.000 1.025 183 T CB 1.170 70.010 68.868 -0.046 0.000 0.977 183 T HN 0.609 nan 8.240 nan 0.000 0.458 184 L N 3.783 124.981 121.223 -0.041 0.000 2.346 184 L HA 0.778 5.118 4.340 -0.000 0.000 0.276 184 L C -0.923 175.914 176.870 -0.055 0.000 1.006 184 L CA -0.958 53.863 54.840 -0.033 0.000 0.817 184 L CB 1.840 43.894 42.059 -0.008 0.000 1.272 184 L HN 0.751 nan 8.230 nan 0.000 0.421 185 M N 4.932 124.492 119.600 -0.066 0.000 2.295 185 M HA 0.193 4.673 4.480 -0.000 0.000 0.219 185 M C -1.525 174.717 176.300 -0.096 0.000 0.981 185 M CA -0.039 55.218 55.300 -0.072 0.000 1.019 185 M CB 1.416 33.982 32.600 -0.057 0.000 2.528 185 M HN 0.565 nan 8.290 nan 0.000 0.445 186 S N 1.541 117.174 115.700 -0.110 0.000 2.489 186 S HA 0.391 4.861 4.470 -0.000 0.000 0.277 186 S C 0.965 175.504 174.600 -0.102 0.000 1.230 186 S CA -0.080 58.027 58.200 -0.156 0.000 1.053 186 S CB 0.876 63.967 63.200 -0.182 0.000 0.955 186 S HN 0.714 nan 8.310 nan 0.000 0.488 187 S N 4.289 119.926 115.700 -0.105 0.000 2.489 187 S HA 0.166 4.636 4.470 -0.000 0.000 0.228 187 S C 0.594 175.178 174.600 -0.027 0.000 0.995 187 S CA 0.598 58.764 58.200 -0.055 0.000 0.934 187 S CB 0.020 63.190 63.200 -0.049 0.000 0.771 187 S HN 0.668 nan 8.310 nan 0.000 0.522 188 R N 0.549 121.033 120.500 -0.028 0.000 2.808 188 R HA 0.418 4.758 4.340 -0.000 0.000 0.272 188 R C -3.058 173.310 176.300 0.115 0.000 0.995 188 R CA -2.128 54.000 56.100 0.046 0.000 0.917 188 R CB 1.304 31.657 30.300 0.088 0.000 1.217 188 R HN 0.012 nan 8.270 nan 0.000 0.471 189 P HA 0.405 nan 4.420 nan 0.000 0.278 189 P C -0.264 177.125 177.300 0.147 0.000 1.258 189 P CA -0.026 63.133 63.100 0.098 0.000 0.811 189 P CB 1.523 33.233 31.700 0.016 0.000 1.063 190 G N -0.106 108.726 108.800 0.054 0.000 2.362 190 G HA2 0.192 4.152 3.960 -0.000 0.000 0.288 190 G HA3 0.192 4.152 3.960 -0.000 0.000 0.288 190 G C -2.046 172.617 174.900 -0.396 0.000 1.305 190 G CA -0.836 44.153 45.100 -0.186 0.000 0.910 190 G HN 0.465 nan 8.290 nan 0.000 0.518 191 L N 0.426 121.260 121.223 -0.648 0.000 2.305 191 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 191 L C -1.126 175.252 176.870 -0.820 0.000 1.013 191 L CA -0.700 53.822 54.840 -0.529 0.000 0.819 191 L CB 1.543 43.472 42.059 -0.218 0.000 1.227 191 L HN 0.570 nan 8.230 nan 0.000 0.417 192 Y N 2.041 122.266 120.300 -0.125 0.000 2.350 192 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 192 Y C -0.459 175.339 175.900 -0.170 0.000 0.961 192 Y CA -0.651 57.425 58.100 -0.040 0.000 1.100 192 Y CB 1.627 40.051 38.460 -0.060 0.000 1.179 192 Y HN 0.341 nan 8.280 nan 0.000 0.454 193 Y N 1.039 121.347 120.300 0.014 0.000 2.453 193 Y HA 0.820 5.370 4.550 -0.000 0.000 0.326 193 Y C 0.748 176.585 175.900 -0.104 0.000 1.186 193 Y CA -0.837 57.233 58.100 -0.051 0.000 1.200 193 Y CB 2.120 40.559 38.460 -0.034 0.000 1.247 193 Y HN 0.706 nan 8.280 nan 0.000 0.482 194 G N 0.562 109.361 108.800 -0.000 0.000 2.623 194 G HA2 0.585 4.545 3.960 -0.000 0.000 0.290 194 G HA3 0.585 4.545 3.960 -0.000 0.000 0.290 194 G C -2.135 172.715 174.900 -0.083 0.000 1.437 194 G CA -0.957 44.069 45.100 -0.124 0.000 0.798 194 G HN 0.468 nan 8.290 nan 0.000 0.488 195 Q N -0.978 118.782 119.800 -0.067 0.000 2.421 195 Q HA 0.441 4.781 4.340 -0.000 0.000 0.280 195 Q C -0.582 175.478 176.000 0.100 0.000 1.085 195 Q CA -0.797 55.024 55.803 0.030 0.000 0.807 195 Q CB 2.978 31.723 28.738 0.011 0.000 1.405 195 Q HN 0.757 nan 8.270 nan 0.000 0.419 196 C N 1.414 120.884 119.300 0.284 0.000 2.517 196 C HA 0.064 4.524 4.460 -0.000 0.000 0.403 196 C C 0.679 175.871 174.990 0.337 0.000 1.467 196 C CA 0.304 59.613 59.018 0.485 0.000 1.542 196 C CB -0.979 27.109 27.740 0.580 0.000 2.482 196 C HN 0.740 nan 8.230 nan 0.000 0.610 197 S N 3.648 119.548 115.700 0.332 0.000 2.506 197 S HA 0.270 4.740 4.470 -0.000 0.000 0.245 197 S C -0.378 174.363 174.600 0.235 0.000 1.088 197 S CA -0.035 58.317 58.200 0.253 0.000 1.099 197 S CB -0.345 62.939 63.200 0.140 0.000 0.805 197 S HN 0.873 nan 8.310 nan 0.000 0.461 198 E N 1.282 121.638 120.200 0.259 0.000 2.343 198 E HA 0.296 4.646 4.350 -0.000 0.000 0.288 198 E C -0.801 175.600 176.600 -0.331 0.000 0.907 198 E CA -0.442 55.956 56.400 -0.003 0.000 0.792 198 E CB 0.894 30.590 29.700 -0.006 0.000 1.275 198 E HN 0.260 nan 8.360 nan 0.000 0.402 199 I N 4.818 125.031 120.570 -0.594 0.000 2.919 199 I HA -0.100 4.070 4.170 -0.000 0.000 0.299 199 I C 0.440 176.272 176.117 -0.475 0.000 1.221 199 I CA 0.744 61.510 61.300 -0.891 0.000 1.424 199 I CB 0.107 37.843 38.000 -0.440 0.000 1.358 199 I HN 0.840 nan 8.210 nan 0.000 0.551 200 C N 4.924 124.032 119.300 -0.321 0.000 3.486 200 C HA 0.771 5.231 4.460 -0.000 0.000 0.264 200 C C 0.573 175.753 174.990 0.317 0.000 1.756 200 C CA 0.034 58.991 59.018 -0.102 0.000 1.764 200 C CB -1.095 26.455 27.740 -0.317 0.000 3.238 200 C HN 1.248 nan 8.230 nan 0.000 0.524 201 G N 1.324 110.290 108.800 0.276 0.000 2.466 201 G HA2 0.017 3.977 3.960 -0.000 0.000 0.316 201 G HA3 0.017 3.977 3.960 -0.000 0.000 0.316 201 G C 0.554 175.540 174.900 0.142 0.000 1.270 201 G CA -0.039 45.290 45.100 0.381 0.000 0.982 201 G HN 0.572 nan 8.290 nan 0.000 0.506 202 S N 0.270 115.909 115.700 -0.102 0.000 2.414 202 S HA -0.213 4.257 4.470 -0.000 0.000 0.241 202 S C 1.393 175.631 174.600 -0.603 0.000 1.079 202 S CA 2.027 59.958 58.200 -0.448 0.000 1.087 202 S CB -0.244 62.602 63.200 -0.591 0.000 0.927 202 S HN 0.631 nan 8.310 nan 0.000 0.456 203 N N -0.243 117.676 118.700 -1.303 0.000 2.416 203 N HA 0.119 4.859 4.740 -0.000 0.000 0.267 203 N C 0.548 175.902 175.510 -0.259 0.000 1.294 203 N CA -0.018 52.631 53.050 -0.669 0.000 0.891 203 N CB 0.536 38.700 38.487 -0.538 0.000 1.238 203 N HN 0.418 nan 8.380 nan 0.000 0.508 204 H N 1.142 120.099 119.070 -0.188 0.000 2.387 204 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 204 H C 1.303 176.563 175.328 -0.113 0.000 1.099 204 H CA 1.844 57.923 56.048 0.051 0.000 1.315 204 H CB 0.215 29.996 29.762 0.032 0.000 1.380 204 H HN -0.011 nan 8.280 nan 0.000 0.513 205 S N -0.685 114.591 115.700 -0.706 0.000 2.561 205 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 205 S C 0.000 174.098 174.600 -0.837 0.000 0.977 205 S CA 0.301 57.917 58.200 -0.974 0.000 0.926 205 S CB -0.030 62.370 63.200 -1.333 0.000 0.769 205 S HN 0.432 nan 8.310 nan 0.000 0.533 206 F N 1.952 121.918 119.950 0.026 0.000 2.739 206 F HA 0.456 4.983 4.527 -0.000 0.000 0.345 206 F C 0.133 176.057 175.800 0.207 0.000 1.373 206 F CA -0.693 57.366 58.000 0.098 0.000 1.160 206 F CB -0.048 38.988 39.000 0.061 0.000 1.137 206 F HN 0.052 nan 8.300 nan 0.000 0.524 207 M N 0.540 120.350 119.600 0.350 0.000 3.432 207 M HA 0.418 4.898 4.480 -0.000 0.000 0.390 207 M C -3.335 173.276 176.300 0.518 0.000 1.811 207 M CA -1.507 54.049 55.300 0.426 0.000 0.536 207 M CB 0.951 33.759 32.600 0.347 0.000 1.681 207 M HN -0.224 nan 8.290 nan 0.000 0.462 208 P HA 0.460 nan 4.420 nan 0.000 0.275 208 P C -0.744 176.692 177.300 0.227 0.000 1.266 208 P CA -0.043 63.224 63.100 0.278 0.000 0.793 208 P CB 1.461 33.308 31.700 0.244 0.000 1.074 209 I N -0.391 120.172 120.570 -0.012 0.000 2.466 209 I HA 0.311 4.481 4.170 -0.000 0.000 0.289 209 I C -0.619 175.371 176.117 -0.212 0.000 1.026 209 I CA -0.892 60.292 61.300 -0.192 0.000 1.078 209 I CB 2.290 39.880 38.000 -0.682 0.000 1.249 209 I HN -0.029 nan 8.210 nan 0.000 0.429 210 V N 6.861 126.650 119.914 -0.210 0.000 2.482 210 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 210 V C -0.232 175.688 176.094 -0.289 0.000 1.026 210 V CA -0.553 61.495 62.300 -0.420 0.000 0.856 210 V CB 1.817 33.344 31.823 -0.494 0.000 1.001 210 V HN 0.465 nan 8.190 nan 0.000 0.424 211 L N 3.697 124.763 121.223 -0.262 0.000 2.322 211 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 211 L C 0.038 176.828 176.870 -0.134 0.000 1.036 211 L CA -0.393 54.370 54.840 -0.128 0.000 0.807 211 L CB 1.886 43.941 42.059 -0.007 0.000 1.226 211 L HN 0.692 nan 8.230 nan 0.000 0.433 212 E N 3.570 123.699 120.200 -0.120 0.000 2.141 212 E HA 0.326 4.676 4.350 -0.000 0.000 0.259 212 E C -1.388 175.173 176.600 -0.066 0.000 0.883 212 E CA -0.657 55.669 56.400 -0.123 0.000 0.744 212 E CB 1.067 30.666 29.700 -0.168 0.000 1.150 212 E HN 0.383 nan 8.360 nan 0.000 0.420 213 L N 5.925 127.150 121.223 0.003 0.000 2.257 213 L HA 0.420 4.760 4.340 -0.000 0.000 0.290 213 L C 0.029 176.900 176.870 0.002 0.000 1.044 213 L CA -0.555 54.302 54.840 0.029 0.000 0.810 213 L CB 0.590 42.725 42.059 0.127 0.000 1.193 213 L HN 0.453 nan 8.230 nan 0.000 0.425 214 V N 2.653 122.567 119.914 -0.000 0.000 3.102 214 V HA 0.728 4.848 4.120 -0.000 0.000 0.312 214 V C -2.703 173.433 176.094 0.070 0.000 1.135 214 V CA -2.622 59.676 62.300 -0.003 0.000 1.022 214 V CB 2.137 33.965 31.823 0.008 0.000 1.056 214 V HN 0.444 nan 8.190 nan 0.000 0.436 215 P HA 0.181 nan 4.420 nan 0.000 0.269 215 P C 0.777 178.255 177.300 0.296 0.000 1.209 215 P CA -0.155 63.058 63.100 0.189 0.000 0.776 215 P CB 0.632 32.476 31.700 0.241 0.000 0.876 216 L N 4.020 125.382 121.223 0.232 0.000 2.030 216 L HA -0.295 4.045 4.340 -0.000 0.000 0.222 216 L C 2.008 179.082 176.870 0.339 0.000 1.082 216 L CA 2.124 57.135 54.840 0.285 0.000 0.785 216 L CB -0.916 41.261 42.059 0.196 0.000 0.895 216 L HN 0.325 nan 8.230 nan 0.000 0.439 217 K N -1.068 119.479 120.400 0.244 0.000 2.034 217 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 217 K C 2.150 178.809 176.600 0.099 0.000 1.051 217 K CA 2.529 58.886 56.287 0.116 0.000 0.931 217 K CB -0.757 31.743 32.500 -0.000 0.000 0.715 217 K HN 0.493 nan 8.250 nan 0.000 0.446 218 Y N -0.620 119.773 120.300 0.155 0.000 2.352 218 Y HA -0.182 4.368 4.550 -0.000 0.000 0.292 218 Y C 2.169 178.218 175.900 0.248 0.000 1.136 218 Y CA 0.756 58.952 58.100 0.160 0.000 1.227 218 Y CB -0.351 38.189 38.460 0.132 0.000 0.991 218 Y HN 0.057 nan 8.280 nan 0.000 0.545 219 F N 1.425 121.562 119.950 0.311 0.000 2.134 219 F HA -0.172 4.355 4.527 0.000 0.000 0.299 219 F C 1.908 177.931 175.800 0.371 0.000 1.097 219 F CA 1.617 59.816 58.000 0.331 0.000 1.264 219 F CB -0.472 38.681 39.000 0.254 0.000 1.001 219 F HN 0.017 nan 8.300 nan 0.000 0.479 220 E N 0.451 120.679 120.200 0.047 0.000 2.038 220 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 220 E C 2.160 178.672 176.600 -0.147 0.000 1.000 220 E CA 1.865 58.191 56.400 -0.124 0.000 0.803 220 E CB -0.198 29.496 29.700 -0.009 0.000 0.750 220 E HN 0.417 nan 8.360 nan 0.000 0.448 221 K N 0.037 120.404 120.400 -0.054 0.000 2.063 221 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 221 K C 1.929 178.470 176.600 -0.098 0.000 1.048 221 K CA 1.567 57.810 56.287 -0.073 0.000 0.928 221 K CB -0.357 32.123 32.500 -0.033 0.000 0.713 221 K HN 0.271 nan 8.250 nan 0.000 0.442 222 W N 2.326 123.553 121.300 -0.122 0.000 2.335 222 W HA -0.227 4.433 4.660 0.000 0.000 0.311 222 W C 1.969 178.351 176.519 -0.228 0.000 1.213 222 W CA 1.953 59.216 57.345 -0.137 0.000 1.274 222 W CB -0.435 28.975 29.460 -0.083 0.000 1.148 222 W HN -0.079 nan 8.180 nan 0.000 0.498 223 S N 1.225 116.392 115.700 -0.889 0.000 2.365 223 S HA -0.305 4.165 4.470 -0.000 0.000 0.221 223 S C 2.143 176.268 174.600 -0.793 0.000 1.037 223 S CA 2.219 59.724 58.200 -1.159 0.000 1.060 223 S CB -1.540 61.272 63.200 -0.646 0.000 0.974 223 S HN 0.508 nan 8.310 nan 0.000 0.427 224 A N 2.246 124.778 122.820 -0.479 0.000 1.870 224 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 224 A C 2.397 179.786 177.584 -0.326 0.000 1.224 224 A CA 2.836 54.681 52.037 -0.322 0.000 0.650 224 A CB -1.432 17.435 19.000 -0.222 0.000 0.836 224 A HN 0.682 nan 8.150 nan 0.000 0.454 225 S N -1.574 113.925 115.700 -0.334 0.000 2.469 225 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 225 S C 1.532 175.937 174.600 -0.325 0.000 0.998 225 S CA 1.668 59.706 58.200 -0.270 0.000 0.957 225 S CB -0.322 62.767 63.200 -0.186 0.000 0.764 225 S HN 0.404 nan 8.310 nan 0.000 0.514 226 M N 1.154 120.425 119.600 -0.548 0.000 2.561 226 M HA 0.421 4.901 4.480 -0.000 0.000 0.238 226 M C 0.259 176.380 176.300 -0.298 0.000 1.131 226 M CA -0.235 54.767 55.300 -0.496 0.000 1.046 226 M CB -0.724 31.347 32.600 -0.883 0.000 1.532 226 M HN 0.250 nan 8.290 nan 0.000 0.497 227 L N 0.000 121.066 121.223 -0.261 0.000 2.949 227 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 227 L CA 0.000 54.750 54.840 -0.151 0.000 0.813 227 L CB 0.000 41.979 42.059 -0.134 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502