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 4cac_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.307 175.328 -0.035 0.000 0.993 4 H CA 0.000 56.029 56.048 -0.033 0.000 1.023 4 H CB 0.000 29.699 29.762 -0.106 0.000 1.292 5 W N 3.996 125.016 121.300 -0.465 0.000 2.187 5 W HA 0.505 5.172 4.660 0.011 0.000 0.348 5 W C -0.482 175.873 176.519 -0.273 0.000 1.282 5 W CA 0.637 57.755 57.345 -0.378 0.000 1.271 5 W CB -0.198 28.845 29.460 -0.695 0.000 1.170 5 W HN 0.880 nan 8.180 nan 0.000 0.583 6 G N 1.548 110.315 108.800 -0.056 0.000 2.510 6 G HA2 0.331 4.275 3.960 -0.025 0.000 0.277 6 G HA3 0.331 4.275 3.960 -0.025 0.000 0.277 6 G C -1.854 172.930 174.900 -0.192 0.000 1.223 6 G CA -0.707 44.180 45.100 -0.355 0.000 0.887 6 G HN 0.481 nan 8.290 nan 0.000 0.485 7 Y N 0.893 121.104 120.300 -0.149 0.000 2.707 7 Y HA 0.475 5.002 4.550 -0.038 0.000 0.249 7 Y C 1.496 177.326 175.900 -0.117 0.000 1.166 7 Y CA -0.151 57.907 58.100 -0.070 0.000 1.184 7 Y CB 1.034 39.431 38.460 -0.105 0.000 1.240 7 Y HN 0.690 nan 8.280 nan 0.000 0.547 8 G N 0.212 109.010 108.800 -0.002 0.000 0.000 8 G HA2 0.098 4.043 3.960 -0.025 0.000 0.000 8 G HA3 0.098 4.043 3.960 -0.025 0.000 0.000 8 G C 0.774 175.637 174.900 -0.061 0.000 0.000 8 G CA -0.425 44.666 45.100 -0.015 0.000 0.000 8 G HN 0.230 nan 8.290 nan 0.000 0.000 9 K N -1.487 118.824 120.400 -0.147 0.000 2.288 9 K HA -0.012 4.293 4.320 -0.025 0.000 0.201 9 K C 1.820 178.236 176.600 -0.307 0.000 1.048 9 K CA 0.998 57.140 56.287 -0.241 0.000 0.956 9 K CB -0.076 32.210 32.500 -0.357 0.000 0.746 9 K HN 0.674 nan 8.250 nan 0.000 0.461 10 H N -0.982 118.051 119.070 -0.062 0.000 2.563 10 H HA 0.070 4.609 4.556 -0.028 0.000 0.264 10 H C 0.363 175.412 175.328 -0.464 0.000 0.957 10 H CA 0.781 56.690 56.048 -0.232 0.000 1.173 10 H CB 0.385 30.068 29.762 -0.131 0.000 1.420 10 H HN 0.328 nan 8.280 nan 0.000 0.551 11 N N -0.398 118.215 118.700 -0.144 0.000 2.232 11 N HA 0.087 4.812 4.740 -0.025 0.000 0.240 11 N C 0.616 176.218 175.510 0.152 0.000 1.307 11 N CA 0.143 53.162 53.050 -0.051 0.000 0.859 11 N CB -0.171 38.321 38.487 0.007 0.000 1.260 11 N HN 0.129 nan 8.380 nan 0.000 0.501 12 G N 1.495 110.349 108.800 0.090 0.000 2.750 12 G HA2 0.184 4.129 3.960 -0.025 0.000 0.250 12 G HA3 0.184 4.129 3.960 -0.025 0.000 0.250 12 G C -1.424 173.206 174.900 -0.449 0.000 1.230 12 G CA -0.791 44.271 45.100 -0.063 0.000 0.883 12 G HN -0.013 nan 8.290 nan 0.000 0.573 13 P HA -0.139 nan 4.420 nan 0.000 0.218 13 P C 1.781 178.524 177.300 -0.929 0.000 1.146 13 P CA 1.510 63.498 63.100 -1.855 0.000 0.813 13 P CB 0.166 31.072 31.700 -1.323 0.000 0.778 14 E N -1.185 118.730 120.200 -0.475 0.000 2.338 14 E HA -0.206 4.128 4.350 -0.025 0.000 0.197 14 E C 1.201 177.697 176.600 -0.174 0.000 1.007 14 E CA 1.352 57.585 56.400 -0.279 0.000 0.849 14 E CB -1.106 28.428 29.700 -0.276 0.000 0.774 14 E HN 0.490 nan 8.360 nan 0.000 0.506 15 H N -1.614 117.424 119.070 -0.054 0.000 2.648 15 H HA 0.064 4.606 4.556 -0.024 0.000 0.265 15 H C 1.065 176.471 175.328 0.129 0.000 0.961 15 H CA 0.019 56.096 56.048 0.047 0.000 1.185 15 H CB 0.032 29.831 29.762 0.062 0.000 1.449 15 H HN 0.169 nan 8.280 nan 0.000 0.523 16 W N 2.078 123.451 121.300 0.122 0.000 2.331 16 W HA -0.175 4.471 4.660 -0.023 0.000 0.291 16 W C 2.402 178.980 176.519 0.097 0.000 1.214 16 W CA 1.470 58.874 57.345 0.099 0.000 1.228 16 W CB -1.277 28.187 29.460 0.006 0.000 1.135 16 W HN 0.586 nan 8.180 nan 0.000 0.537 17 H N -0.806 118.426 119.070 0.269 0.000 2.422 17 H HA -0.068 4.473 4.556 -0.025 0.000 0.298 17 H C 1.912 177.295 175.328 0.092 0.000 1.098 17 H CA 1.898 58.037 56.048 0.152 0.000 1.315 17 H CB -0.717 29.089 29.762 0.073 0.000 1.382 17 H HN 0.033 nan 8.280 nan 0.000 0.523 18 K N 0.149 120.252 120.400 -0.496 0.000 2.032 18 K HA -0.147 4.158 4.320 -0.025 0.000 0.209 18 K C 1.428 177.901 176.600 -0.211 0.000 1.048 18 K CA 1.758 57.834 56.287 -0.352 0.000 0.927 18 K CB 0.024 32.335 32.500 -0.316 0.000 0.712 18 K HN 0.435 nan 8.250 nan 0.000 0.441 19 D N -0.988 119.264 120.400 -0.247 0.000 2.301 19 D HA 0.031 4.655 4.640 -0.025 0.000 0.206 19 D C -0.252 175.505 176.300 -0.905 0.000 0.979 19 D CA 0.723 54.379 54.000 -0.573 0.000 0.874 19 D CB 0.465 40.834 40.800 -0.719 0.000 0.968 19 D HN 0.031 nan 8.370 nan 0.000 0.510 20 F N 0.268 120.193 119.950 -0.042 0.000 2.686 20 F HA 0.293 4.803 4.527 -0.028 0.000 0.365 20 F C -1.817 174.003 175.800 0.032 0.000 1.196 20 F CA -2.035 55.944 58.000 -0.036 0.000 1.198 20 F CB 1.783 40.715 39.000 -0.113 0.000 1.454 20 F HN -0.245 nan 8.300 nan 0.000 0.539 21 P HA -0.234 nan 4.420 nan 0.000 0.217 21 P C 2.056 179.433 177.300 0.129 0.000 1.148 21 P CA 1.377 64.553 63.100 0.126 0.000 0.834 21 P CB 0.501 32.243 31.700 0.069 0.000 0.783 22 I N -1.026 119.620 120.570 0.127 0.000 2.800 22 I HA -0.260 3.894 4.170 -0.025 0.000 0.266 22 I C 1.898 178.078 176.117 0.105 0.000 1.249 22 I CA 0.814 62.173 61.300 0.099 0.000 1.458 22 I CB -0.262 37.786 38.000 0.080 0.000 1.093 22 I HN -0.104 nan 8.210 nan 0.000 0.466 23 A N 0.719 123.629 122.820 0.149 0.000 1.986 23 A HA -0.210 4.095 4.320 -0.025 0.000 0.220 23 A C 1.862 179.503 177.584 0.095 0.000 1.171 23 A CA 1.527 53.659 52.037 0.158 0.000 0.640 23 A CB -0.296 18.856 19.000 0.253 0.000 0.811 23 A HN 0.483 nan 8.150 nan 0.000 0.451 24 K N 0.148 120.594 120.400 0.077 0.000 2.576 24 K HA 0.241 4.546 4.320 -0.025 0.000 0.209 24 K C 0.762 177.380 176.600 0.029 0.000 1.049 24 K CA 0.261 56.562 56.287 0.025 0.000 1.140 24 K CB 0.295 32.788 32.500 -0.012 0.000 0.871 24 K HN 0.327 nan 8.250 nan 0.000 0.479 25 G N 1.210 110.037 108.800 0.046 0.000 2.653 25 G HA2 -0.030 3.914 3.960 -0.025 0.000 0.265 25 G HA3 -0.030 3.914 3.960 -0.025 0.000 0.265 25 G C 0.577 175.501 174.900 0.040 0.000 1.237 25 G CA -0.328 44.798 45.100 0.044 0.000 0.946 25 G HN 0.067 nan 8.290 nan 0.000 0.522 26 E N -0.572 119.654 120.200 0.043 0.000 2.435 26 E HA -0.024 4.311 4.350 -0.025 0.000 0.195 26 E C 1.394 178.033 176.600 0.065 0.000 1.029 26 E CA 0.348 56.775 56.400 0.045 0.000 0.865 26 E CB 0.220 29.945 29.700 0.042 0.000 0.833 26 E HN 0.654 nan 8.360 nan 0.000 0.510 27 R N 0.451 121.000 120.500 0.083 0.000 2.718 27 R HA 0.270 4.594 4.340 -0.025 0.000 0.307 27 R C -0.120 176.273 176.300 0.155 0.000 1.244 27 R CA -0.438 55.738 56.100 0.127 0.000 1.348 27 R CB 0.352 30.731 30.300 0.132 0.000 1.304 27 R HN -0.231 nan 8.270 nan 0.000 0.663 28 Q N 0.912 120.786 119.800 0.123 0.000 2.354 28 Q HA 0.353 4.678 4.340 -0.025 0.000 0.244 28 Q C -0.401 175.682 176.000 0.139 0.000 0.969 28 Q CA 0.036 55.910 55.803 0.118 0.000 0.885 28 Q CB 1.963 30.745 28.738 0.072 0.000 1.241 28 Q HN 0.333 nan 8.270 nan 0.000 0.461 29 S N 1.915 117.688 115.700 0.122 0.000 2.599 29 S HA 0.662 5.116 4.470 -0.025 0.000 0.294 29 S C -2.354 172.208 174.600 -0.062 0.000 1.094 29 S CA -1.113 57.102 58.200 0.025 0.000 0.931 29 S CB 2.138 65.323 63.200 -0.026 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.551 nan 4.420 nan 0.000 0.293 30 P C -0.962 176.175 177.300 -0.271 0.000 1.304 30 P CA -0.431 62.351 63.100 -0.530 0.000 0.767 30 P CB 0.593 31.766 31.700 -0.879 0.000 1.247 31 V N -4.549 115.209 119.914 -0.260 0.000 3.181 31 V HA 0.577 4.682 4.120 -0.025 0.000 0.308 31 V C -1.110 174.917 176.094 -0.112 0.000 1.214 31 V CA -1.059 61.128 62.300 -0.188 0.000 1.053 31 V CB 1.467 33.087 31.823 -0.339 0.000 1.069 31 V HN 0.434 nan 8.190 nan 0.000 0.441 32 D N 0.720 121.042 120.400 -0.131 0.000 2.249 32 D HA 0.513 5.138 4.640 -0.025 0.000 0.246 32 D C -0.504 175.686 176.300 -0.183 0.000 1.114 32 D CA -0.134 53.797 54.000 -0.114 0.000 0.854 32 D CB 0.946 41.688 40.800 -0.098 0.000 1.132 32 D HN 0.655 nan 8.370 nan 0.000 0.461 33 I N 3.473 123.912 120.570 -0.218 0.000 2.307 33 I HA 0.151 4.306 4.170 -0.025 0.000 0.289 33 I C -0.028 175.886 176.117 -0.338 0.000 1.021 33 I CA -0.652 60.417 61.300 -0.386 0.000 1.224 33 I CB 1.153 38.749 38.000 -0.673 0.000 1.376 33 I HN 0.345 nan 8.210 nan 0.000 0.470 34 D N 5.245 125.497 120.400 -0.246 0.000 2.380 34 D HA 0.036 4.661 4.640 -0.025 0.000 0.230 34 D C 1.404 177.605 176.300 -0.164 0.000 1.154 34 D CA -0.198 53.714 54.000 -0.146 0.000 0.859 34 D CB 1.341 42.097 40.800 -0.074 0.000 1.045 34 D HN 0.673 nan 8.370 nan 0.000 0.495 35 T N 1.329 115.768 114.554 -0.191 0.000 2.929 35 T HA -0.165 4.170 4.350 -0.025 0.000 0.271 35 T C 1.404 175.957 174.700 -0.244 0.000 1.085 35 T CA 1.024 63.013 62.100 -0.184 0.000 1.125 35 T CB -0.210 68.573 68.868 -0.141 0.000 0.874 35 T HN 0.466 nan 8.240 nan 0.000 0.494 36 H N 0.442 119.532 119.070 0.033 0.000 2.482 36 H HA 0.164 4.705 4.556 -0.025 0.000 0.286 36 H C 2.132 177.470 175.328 0.017 0.000 1.017 36 H CA 1.449 57.515 56.048 0.030 0.000 1.322 36 H CB -0.138 29.634 29.762 0.017 0.000 1.426 36 H HN 0.419 nan 8.280 nan 0.000 0.546 37 T N 0.692 115.293 114.554 0.077 0.000 3.054 37 T HA 0.210 4.544 4.350 -0.025 0.000 0.259 37 T C 1.139 175.850 174.700 0.018 0.000 1.092 37 T CA 0.301 62.424 62.100 0.039 0.000 1.121 37 T CB -0.075 68.801 68.868 0.014 0.000 0.912 37 T HN 0.318 nan 8.240 nan 0.000 0.489 38 A N 1.911 124.735 122.820 0.006 0.000 2.483 38 A HA 0.330 4.635 4.320 -0.025 0.000 0.238 38 A C 0.458 178.065 177.584 0.039 0.000 1.070 38 A CA 0.104 52.160 52.037 0.032 0.000 0.770 38 A CB 0.247 19.311 19.000 0.106 0.000 1.008 38 A HN 0.088 nan 8.150 nan 0.000 0.497 39 K N 1.431 121.853 120.400 0.035 0.000 2.235 39 K HA 0.205 4.510 4.320 -0.025 0.000 0.266 39 K C -1.291 175.306 176.600 -0.006 0.000 0.980 39 K CA -0.371 55.932 56.287 0.027 0.000 0.849 39 K CB 1.100 33.612 32.500 0.020 0.000 1.098 39 K HN 0.701 nan 8.250 nan 0.000 0.445 40 Y N 3.322 123.563 120.300 -0.099 0.000 2.465 40 Y HA 0.017 4.551 4.550 -0.025 0.000 0.331 40 Y C -0.306 175.540 175.900 -0.089 0.000 1.102 40 Y CA 0.054 58.065 58.100 -0.149 0.000 1.358 40 Y CB 0.506 38.881 38.460 -0.141 0.000 1.213 40 Y HN 0.444 nan 8.280 nan 0.000 0.525 41 D N 9.106 129.009 120.400 -0.829 0.000 2.471 41 D HA 0.272 4.896 4.640 -0.025 0.000 0.245 41 D C -2.195 173.625 176.300 -0.800 0.000 1.116 41 D CA -2.631 51.035 54.000 -0.556 0.000 0.853 41 D CB 1.958 42.604 40.800 -0.258 0.000 1.123 41 D HN 0.370 nan 8.370 nan 0.000 0.540 42 P HA -0.067 nan 4.420 nan 0.000 0.233 42 P C 0.939 178.164 177.300 -0.125 0.000 1.167 42 P CA 0.473 63.427 63.100 -0.243 0.000 0.770 42 P CB 0.169 31.974 31.700 0.175 0.000 0.837 43 S N -1.511 114.116 115.700 -0.122 0.000 2.562 43 S HA 0.034 4.489 4.470 -0.025 0.000 0.221 43 S C 0.859 175.426 174.600 -0.056 0.000 0.975 43 S CA -0.218 57.946 58.200 -0.059 0.000 0.918 43 S CB -0.906 62.269 63.200 -0.042 0.000 0.772 43 S HN -0.043 nan 8.310 nan 0.000 0.531 44 L N 2.987 124.150 121.223 -0.099 0.000 2.418 44 L HA 0.405 4.730 4.340 -0.025 0.000 0.274 44 L C -0.005 176.858 176.870 -0.011 0.000 1.135 44 L CA 0.147 54.958 54.840 -0.049 0.000 0.870 44 L CB 0.306 42.292 42.059 -0.120 0.000 1.154 44 L HN 0.130 nan 8.230 nan 0.000 0.462 45 K N 5.868 126.291 120.400 0.038 0.000 2.154 45 K HA 0.367 4.672 4.320 -0.025 0.000 0.264 45 K C -2.221 174.440 176.600 0.102 0.000 1.008 45 K CA -1.344 54.969 56.287 0.043 0.000 0.937 45 K CB 0.118 32.628 32.500 0.017 0.000 1.002 45 K HN 0.404 nan 8.250 nan 0.000 0.469 46 P HA 0.018 nan 4.420 nan 0.000 0.271 46 P C -0.566 176.759 177.300 0.042 0.000 1.218 46 P CA -0.123 63.030 63.100 0.089 0.000 0.780 46 P CB 0.442 32.162 31.700 0.033 0.000 0.901 47 L N 1.121 122.359 121.223 0.026 0.000 2.467 47 L HA 0.206 4.531 4.340 -0.025 0.000 0.270 47 L C 0.969 177.764 176.870 -0.125 0.000 1.205 47 L CA 0.421 55.177 54.840 -0.140 0.000 0.828 47 L CB 0.308 42.225 42.059 -0.238 0.000 1.101 47 L HN 0.363 nan 8.230 nan 0.000 0.479 48 S N 1.506 117.104 115.700 -0.170 0.000 2.667 48 S HA 0.481 4.936 4.470 -0.025 0.000 0.304 48 S C -0.784 173.676 174.600 -0.232 0.000 1.135 48 S CA -0.607 57.496 58.200 -0.161 0.000 1.125 48 S CB 0.743 63.870 63.200 -0.121 0.000 0.996 48 S HN 0.265 nan 8.310 nan 0.000 0.474 49 V N 5.053 124.800 119.914 -0.278 0.000 2.311 49 V HA 0.447 4.552 4.120 -0.025 0.000 0.275 49 V C -0.198 175.648 176.094 -0.414 0.000 1.022 49 V CA -0.550 61.469 62.300 -0.467 0.000 0.830 49 V CB 1.332 32.821 31.823 -0.557 0.000 1.012 49 V HN 0.847 nan 8.190 nan 0.000 0.452 50 S N 5.246 120.754 115.700 -0.320 0.000 2.516 50 S HA 0.452 4.906 4.470 -0.025 0.000 0.268 50 S C -0.298 174.328 174.600 0.043 0.000 1.251 50 S CA -0.398 57.725 58.200 -0.129 0.000 1.153 50 S CB 0.179 63.347 63.200 -0.053 0.000 1.009 50 S HN 0.640 nan 8.310 nan 0.000 0.479 51 Y N 1.773 122.056 120.300 -0.028 0.000 2.584 51 Y HA 0.128 4.664 4.550 -0.023 0.000 0.254 51 Y C 1.637 177.533 175.900 -0.006 0.000 1.177 51 Y CA -1.603 56.481 58.100 -0.025 0.000 1.216 51 Y CB -0.313 38.125 38.460 -0.036 0.000 1.172 51 Y HN 0.558 nan 8.280 nan 0.000 0.529 52 D N -0.393 120.087 120.400 0.134 0.000 2.178 52 D HA -0.221 4.404 4.640 -0.025 0.000 0.201 52 D C 1.241 177.588 176.300 0.078 0.000 0.980 52 D CA 1.025 55.074 54.000 0.081 0.000 0.842 52 D CB 0.068 40.893 40.800 0.043 0.000 0.948 52 D HN 0.284 nan 8.370 nan 0.000 0.472 53 Q N 0.063 119.916 119.800 0.088 0.000 2.247 53 Q HA 0.370 4.695 4.340 -0.025 0.000 0.204 53 Q C -0.130 175.933 176.000 0.104 0.000 0.872 53 Q CA -0.191 55.660 55.803 0.080 0.000 0.951 53 Q CB 0.714 29.490 28.738 0.064 0.000 1.099 53 Q HN 0.337 nan 8.270 nan 0.000 0.501 54 A N 0.074 122.968 122.820 0.123 0.000 2.531 54 A HA 0.254 4.558 4.320 -0.025 0.000 0.236 54 A C -0.130 177.618 177.584 0.273 0.000 1.062 54 A CA 0.407 52.550 52.037 0.178 0.000 0.760 54 A CB 0.301 19.345 19.000 0.073 0.000 0.995 54 A HN 0.210 nan 8.150 nan 0.000 0.501 55 T N 2.566 117.347 114.554 0.378 0.000 3.060 55 T HA 0.415 4.750 4.350 -0.025 0.000 0.367 55 T C 0.238 174.997 174.700 0.098 0.000 1.229 55 T CA -0.027 62.203 62.100 0.217 0.000 1.104 55 T CB 0.248 69.192 68.868 0.127 0.000 1.083 55 T HN 0.932 nan 8.240 nan 0.000 0.524 56 S N 2.996 118.587 115.700 -0.182 0.000 2.576 56 S HA 0.455 4.909 4.470 -0.025 0.000 0.276 56 S C 0.873 175.297 174.600 -0.294 0.000 1.339 56 S CA -0.713 57.060 58.200 -0.712 0.000 1.039 56 S CB 0.836 63.657 63.200 -0.631 0.000 0.902 56 S HN 0.577 nan 8.310 nan 0.000 0.516 57 L N 0.565 121.635 121.223 -0.255 0.000 2.663 57 L HA 0.387 4.712 4.340 -0.025 0.000 0.218 57 L C 0.637 177.477 176.870 -0.049 0.000 1.043 57 L CA -0.178 54.597 54.840 -0.108 0.000 0.876 57 L CB 0.009 42.026 42.059 -0.071 0.000 1.263 57 L HN 0.821 nan 8.230 nan 0.000 0.486 58 R N -0.598 119.873 120.500 -0.049 0.000 2.741 58 R HA 0.588 4.913 4.340 -0.025 0.000 0.274 58 R C -1.439 174.812 176.300 -0.081 0.000 1.029 58 R CA -0.610 55.488 56.100 -0.002 0.000 0.880 58 R CB 1.502 31.784 30.300 -0.030 0.000 1.264 58 R HN -0.048 nan 8.270 nan 0.000 0.465 59 I N 1.341 121.832 120.570 -0.132 0.000 2.545 59 I HA 0.620 4.775 4.170 -0.025 0.000 0.292 59 I C -1.689 174.325 176.117 -0.172 0.000 1.040 59 I CA -1.500 59.632 61.300 -0.279 0.000 1.068 59 I CB 1.934 39.550 38.000 -0.639 0.000 1.251 59 I HN 0.720 nan 8.210 nan 0.000 0.424 60 L N 7.763 128.912 121.223 -0.123 0.000 2.408 60 L HA 0.543 4.868 4.340 -0.025 0.000 0.268 60 L C -1.289 175.556 176.870 -0.042 0.000 0.986 60 L CA -0.324 54.466 54.840 -0.083 0.000 0.820 60 L CB 1.816 43.827 42.059 -0.079 0.000 1.303 60 L HN 0.587 nan 8.230 nan 0.000 0.411 61 N N 2.732 121.406 118.700 -0.043 0.000 2.437 61 N HA 0.152 4.877 4.740 -0.025 0.000 0.243 61 N C -0.201 175.273 175.510 -0.059 0.000 1.041 61 N CA -0.219 52.824 53.050 -0.012 0.000 0.940 61 N CB 0.556 39.036 38.487 -0.012 0.000 1.133 61 N HN 0.805 nan 8.380 nan 0.000 0.506 62 N N 3.154 121.779 118.700 -0.125 0.000 2.314 62 N HA 0.135 4.860 4.740 -0.025 0.000 0.200 62 N C 1.040 176.413 175.510 -0.228 0.000 1.135 62 N CA 0.392 53.321 53.050 -0.203 0.000 0.835 62 N CB -0.035 38.284 38.487 -0.280 0.000 0.989 62 N HN 0.638 nan 8.380 nan 0.000 0.478 63 G N 0.534 109.266 108.800 -0.112 0.000 2.195 63 G HA2 -0.307 3.637 3.960 -0.025 0.000 0.246 63 G HA3 -0.307 3.637 3.960 -0.025 0.000 0.246 63 G C 0.519 175.519 174.900 0.166 0.000 0.984 63 G CA 0.512 45.623 45.100 0.019 0.000 0.633 63 G HN 0.758 nan 8.290 nan 0.000 0.525 64 H N -1.359 117.832 119.070 0.202 0.000 3.540 64 H HA 0.709 5.267 4.556 0.004 0.000 0.259 64 H C 0.563 176.036 175.328 0.242 0.000 1.197 64 H CA 0.686 56.926 56.048 0.319 0.000 1.136 64 H CB 0.120 30.032 29.762 0.250 0.000 1.605 64 H HN 1.596 nan 8.280 nan 0.000 0.657 65 A N 1.159 124.008 122.820 0.047 0.000 2.429 65 A HA 0.430 4.735 4.320 -0.025 0.000 0.295 65 A C -2.123 175.529 177.584 0.112 0.000 1.032 65 A CA -0.491 51.598 52.037 0.087 0.000 0.572 65 A CB -0.025 18.975 19.000 0.001 0.000 1.487 65 A HN 0.269 nan 8.150 nan 0.000 0.632 66 F N 0.200 120.206 119.950 0.093 0.000 2.539 66 F HA 0.768 5.267 4.527 -0.046 0.000 0.318 66 F C -0.719 175.071 175.800 -0.017 0.000 1.135 66 F CA -0.860 57.119 58.000 -0.035 0.000 0.915 66 F CB 1.202 40.129 39.000 -0.121 0.000 1.176 66 F HN 0.500 nan 8.300 nan 0.000 0.440 67 N N 2.441 121.157 118.700 0.027 0.000 2.372 67 N HA 0.594 5.318 4.740 -0.025 0.000 0.291 67 N C -1.594 173.805 175.510 -0.186 0.000 1.024 67 N CA -1.046 51.961 53.050 -0.071 0.000 0.873 67 N CB 2.739 41.186 38.487 -0.066 0.000 1.206 67 N HN 0.440 nan 8.380 nan 0.000 0.486 68 V N 2.253 121.916 119.914 -0.418 0.000 2.370 68 V HA 0.206 4.311 4.120 -0.025 0.000 0.279 68 V C -0.149 175.715 176.094 -0.384 0.000 1.029 68 V CA -0.355 61.598 62.300 -0.579 0.000 0.870 68 V CB 1.060 32.228 31.823 -1.092 0.000 0.984 68 V HN 0.678 nan 8.190 nan 0.000 0.451 69 E N 3.943 123.981 120.200 -0.270 0.000 2.202 69 E HA 0.643 4.978 4.350 -0.025 0.000 0.272 69 E C -1.410 175.041 176.600 -0.249 0.000 0.951 69 E CA -0.398 55.928 56.400 -0.124 0.000 0.813 69 E CB 2.076 31.721 29.700 -0.091 0.000 1.151 69 E HN 0.486 nan 8.360 nan 0.000 0.398 70 F N 0.426 120.362 119.950 -0.023 0.000 2.598 70 F HA 0.202 4.714 4.527 -0.025 0.000 0.327 70 F C 0.191 176.012 175.800 0.035 0.000 1.057 70 F CA -1.054 56.955 58.000 0.015 0.000 0.957 70 F CB 1.225 40.230 39.000 0.008 0.000 1.278 70 F HN 0.288 nan 8.300 nan 0.000 0.484 71 D N 1.486 122.026 120.400 0.234 0.000 2.339 71 D HA 0.089 4.713 4.640 -0.025 0.000 0.256 71 D C -0.199 176.218 176.300 0.196 0.000 1.214 71 D CA -0.068 54.031 54.000 0.165 0.000 0.877 71 D CB 0.484 41.355 40.800 0.120 0.000 1.111 71 D HN 0.558 nan 8.370 nan 0.000 0.478 72 D N 1.058 121.585 120.400 0.212 0.000 2.593 72 D HA -0.037 4.588 4.640 -0.025 0.000 0.241 72 D C 0.616 177.075 176.300 0.264 0.000 1.257 72 D CA -0.270 53.878 54.000 0.247 0.000 0.828 72 D CB -0.376 40.665 40.800 0.401 0.000 1.049 72 D HN 0.177 nan 8.370 nan 0.000 0.490 73 S N -1.286 114.525 115.700 0.185 0.000 2.593 73 S HA 0.112 4.567 4.470 -0.025 0.000 0.217 73 S C 0.691 175.364 174.600 0.121 0.000 0.966 73 S CA -0.088 58.210 58.200 0.164 0.000 0.914 73 S CB 0.123 63.392 63.200 0.115 0.000 0.776 73 S HN 0.275 nan 8.310 nan 0.000 0.523 74 Q N -0.191 119.667 119.800 0.097 0.000 2.565 74 Q HA 0.321 4.646 4.340 -0.025 0.000 0.294 74 Q C -1.749 174.265 176.000 0.024 0.000 1.005 74 Q CA -0.868 54.968 55.803 0.055 0.000 0.771 74 Q CB 1.192 29.960 28.738 0.051 0.000 1.486 74 Q HN 0.013 nan 8.270 nan 0.000 0.422 75 D N 1.307 121.707 120.400 0.000 0.000 2.885 75 D HA 0.067 4.692 4.640 -0.025 0.000 0.234 75 D C 0.313 176.619 176.300 0.009 0.000 1.129 75 D CA 0.480 54.466 54.000 -0.024 0.000 0.991 75 D CB 0.280 41.057 40.800 -0.038 0.000 1.137 75 D HN 0.275 nan 8.370 nan 0.000 0.459 76 K N 0.119 120.538 120.400 0.031 0.000 2.044 76 K HA 0.101 4.406 4.320 -0.025 0.000 0.204 76 K C 0.802 177.444 176.600 0.069 0.000 1.049 76 K CA 0.591 56.910 56.287 0.054 0.000 0.945 76 K CB 0.423 32.968 32.500 0.075 0.000 0.724 76 K HN 0.080 nan 8.250 nan 0.000 0.440 77 A N 1.751 124.609 122.820 0.063 0.000 2.323 77 A HA 0.472 4.777 4.320 -0.025 0.000 0.305 77 A C -0.488 177.206 177.584 0.184 0.000 1.275 77 A CA -0.694 51.423 52.037 0.133 0.000 0.804 77 A CB 0.617 19.567 19.000 -0.082 0.000 1.152 77 A HN 0.047 nan 8.150 nan 0.000 0.487 78 V N 1.031 121.058 119.914 0.189 0.000 3.074 78 V HA 0.836 4.941 4.120 -0.025 0.000 0.314 78 V C -0.824 175.289 176.094 0.032 0.000 1.117 78 V CA -1.020 61.355 62.300 0.125 0.000 1.014 78 V CB 2.005 33.838 31.823 0.016 0.000 1.057 78 V HN 0.867 nan 8.190 nan 0.000 0.438 79 L N 2.592 123.779 121.223 -0.060 0.000 2.386 79 L HA 0.791 5.115 4.340 -0.025 0.000 0.271 79 L C -0.802 175.954 176.870 -0.190 0.000 0.993 79 L CA -0.406 54.271 54.840 -0.271 0.000 0.819 79 L CB 1.867 43.544 42.059 -0.637 0.000 1.294 79 L HN 1.190 nan 8.230 nan 0.000 0.414 80 K N 2.870 123.154 120.400 -0.193 0.000 2.507 80 K HA 0.834 5.139 4.320 -0.025 0.000 0.284 80 K C -0.149 176.360 176.600 -0.151 0.000 1.038 80 K CA -0.253 55.958 56.287 -0.128 0.000 0.903 80 K CB 1.597 34.060 32.500 -0.062 0.000 1.531 80 K HN 0.778 nan 8.250 nan 0.000 0.430 81 G N -0.479 108.256 108.800 -0.108 0.000 2.593 81 G HA2 0.186 4.130 3.960 -0.025 0.000 0.237 81 G HA3 0.186 4.130 3.960 -0.025 0.000 0.237 81 G C 0.542 175.364 174.900 -0.131 0.000 1.312 81 G CA 0.321 45.366 45.100 -0.093 0.000 0.896 81 G HN 1.872 nan 8.290 nan 0.000 0.574 82 G N -1.109 107.641 108.800 -0.083 0.000 2.552 82 G HA2 0.049 3.994 3.960 -0.025 0.000 0.265 82 G HA3 0.049 3.994 3.960 -0.025 0.000 0.265 82 G C -0.600 174.281 174.900 -0.032 0.000 1.234 82 G CA 1.289 46.331 45.100 -0.096 0.000 0.944 82 G HN 1.591 nan 8.290 nan 0.000 0.568 83 P HA 0.258 nan 4.420 nan 0.000 0.257 83 P C 0.736 177.997 177.300 -0.065 0.000 1.281 83 P CA 0.128 63.213 63.100 -0.025 0.000 0.826 83 P CB -0.011 31.693 31.700 0.007 0.000 1.237 84 L N 0.305 121.454 121.223 -0.122 0.000 2.418 84 L HA 0.346 4.670 4.340 -0.025 0.000 0.265 84 L C 0.382 177.251 176.870 -0.001 0.000 1.143 84 L CA 0.030 54.807 54.840 -0.105 0.000 0.809 84 L CB 0.328 42.239 42.059 -0.248 0.000 1.124 84 L HN -0.196 nan 8.230 nan 0.000 0.456 85 D N 1.686 122.140 120.400 0.090 0.000 2.481 85 D HA 0.531 5.155 4.640 -0.025 0.000 0.246 85 D C 0.256 176.622 176.300 0.111 0.000 1.109 85 D CA 0.411 54.456 54.000 0.075 0.000 0.845 85 D CB 1.965 42.798 40.800 0.055 0.000 1.160 85 D HN 0.771 nan 8.370 nan 0.000 0.534 86 G N 2.019 110.850 108.800 0.052 0.000 2.660 86 G HA2 -0.162 3.783 3.960 -0.025 0.000 0.247 86 G HA3 -0.162 3.783 3.960 -0.025 0.000 0.247 86 G C -0.483 174.455 174.900 0.064 0.000 1.328 86 G CA -0.854 44.249 45.100 0.005 0.000 0.884 86 G HN 0.399 nan 8.290 nan 0.000 0.531 87 T N 0.799 115.330 114.554 -0.039 0.000 2.795 87 T HA 0.605 4.940 4.350 -0.025 0.000 0.282 87 T C -0.981 173.633 174.700 -0.143 0.000 0.980 87 T CA 0.062 62.141 62.100 -0.035 0.000 1.012 87 T CB 1.176 69.984 68.868 -0.100 0.000 0.936 87 T HN 0.493 nan 8.240 nan 0.000 0.457 88 Y N 2.079 122.279 120.300 -0.168 0.000 2.328 88 Y HA 0.447 4.981 4.550 -0.027 0.000 0.336 88 Y C 0.842 176.643 175.900 -0.164 0.000 0.960 88 Y CA -1.083 56.916 58.100 -0.168 0.000 1.134 88 Y CB 1.158 39.549 38.460 -0.116 0.000 1.166 88 Y HN 0.358 nan 8.280 nan 0.000 0.464 89 R N 2.885 123.204 120.500 -0.302 0.000 2.368 89 R HA 0.400 4.724 4.340 -0.025 0.000 0.302 89 R C -0.940 175.296 176.300 -0.106 0.000 1.002 89 R CA -1.208 54.732 56.100 -0.265 0.000 0.929 89 R CB 1.441 31.421 30.300 -0.533 0.000 1.073 89 R HN 0.552 nan 8.270 nan 0.000 0.464 90 L N 3.955 125.160 121.223 -0.030 0.000 2.462 90 L HA 0.087 4.412 4.340 -0.025 0.000 0.272 90 L C 0.601 177.425 176.870 -0.076 0.000 1.166 90 L CA 0.758 55.439 54.840 -0.265 0.000 0.880 90 L CB 0.437 42.181 42.059 -0.525 0.000 1.142 90 L HN 0.807 nan 8.230 nan 0.000 0.473 91 I N 2.624 123.209 120.570 0.024 0.000 3.300 91 I HA 0.169 4.324 4.170 -0.025 0.000 0.279 91 I C -0.107 176.104 176.117 0.158 0.000 1.172 91 I CA 0.172 61.578 61.300 0.177 0.000 1.431 91 I CB 0.263 38.426 38.000 0.272 0.000 1.240 91 I HN 0.915 nan 8.210 nan 0.000 0.453 92 Q N 0.146 120.005 119.800 0.098 0.000 2.756 92 Q HA 0.396 4.721 4.340 -0.025 0.000 0.295 92 Q C -1.276 174.808 176.000 0.140 0.000 0.903 92 Q CA -0.801 55.080 55.803 0.131 0.000 0.768 92 Q CB 1.325 30.085 28.738 0.036 0.000 1.472 92 Q HN 0.156 nan 8.270 nan 0.000 0.416 93 F N -1.237 118.789 119.950 0.126 0.000 2.588 93 F HA 0.923 5.439 4.527 -0.019 0.000 0.310 93 F C -0.939 174.822 175.800 -0.065 0.000 1.082 93 F CA -0.591 57.382 58.000 -0.046 0.000 0.929 93 F CB 1.953 40.893 39.000 -0.100 0.000 1.254 93 F HN 0.886 nan 8.300 nan 0.000 0.455 94 H N -0.235 118.860 119.070 0.042 0.000 2.960 94 H HA 0.658 5.202 4.556 -0.020 0.000 0.323 94 H C -2.284 172.862 175.328 -0.304 0.000 1.326 94 H CA -1.138 54.802 56.048 -0.180 0.000 1.124 94 H CB 1.790 31.481 29.762 -0.118 0.000 1.853 94 H HN 0.661 nan 8.280 nan 0.000 0.536 95 F N -0.358 119.510 119.950 -0.136 0.000 2.631 95 F HA 0.518 5.026 4.527 -0.033 0.000 0.328 95 F C 0.043 175.829 175.800 -0.022 0.000 1.067 95 F CA -0.699 57.320 58.000 0.031 0.000 0.969 95 F CB 1.880 41.031 39.000 0.252 0.000 1.332 95 F HN 0.430 nan 8.300 nan 0.000 0.490 96 H N 0.042 119.461 119.070 0.581 0.000 2.782 96 H HA 0.325 4.869 4.556 -0.020 0.000 0.347 96 H C -1.612 174.035 175.328 0.532 0.000 1.038 96 H CA -0.896 55.361 56.048 0.348 0.000 1.255 96 H CB 2.123 32.056 29.762 0.286 0.000 1.623 96 H HN 0.814 nan 8.280 nan 0.000 0.525 97 W N 2.055 123.624 121.300 0.449 0.000 3.042 97 W HA 0.706 5.339 4.660 -0.045 0.000 0.342 97 W C -0.883 175.862 176.519 0.378 0.000 1.240 97 W CA -1.259 56.303 57.345 0.362 0.000 1.166 97 W CB 0.585 30.277 29.460 0.387 0.000 1.469 97 W HN 0.680 nan 8.180 nan 0.000 0.579 98 G N -0.242 108.862 108.800 0.507 0.000 2.820 98 G HA2 0.431 4.375 3.960 -0.025 0.000 0.291 98 G HA3 0.431 4.375 3.960 -0.025 0.000 0.291 98 G C 0.208 175.346 174.900 0.397 0.000 1.323 98 G CA -0.412 44.941 45.100 0.422 0.000 1.055 98 G HN 0.966 nan 8.290 nan 0.000 0.520 99 S N -1.470 114.414 115.700 0.306 0.000 2.478 99 S HA 0.241 4.695 4.470 -0.025 0.000 0.222 99 S C 0.622 175.329 174.600 0.177 0.000 1.008 99 S CA 0.305 58.643 58.200 0.231 0.000 0.928 99 S CB -0.113 63.201 63.200 0.190 0.000 0.781 99 S HN 0.200 nan 8.310 nan 0.000 0.518 100 L N 1.539 122.863 121.223 0.168 0.000 2.350 100 L HA 0.524 4.848 4.340 -0.025 0.000 0.260 100 L C 0.095 177.021 176.870 0.094 0.000 1.015 100 L CA -0.414 54.492 54.840 0.110 0.000 0.821 100 L CB 1.338 43.450 42.059 0.088 0.000 1.370 100 L HN -0.044 nan 8.230 nan 0.000 0.416 101 D N 1.236 121.669 120.400 0.055 0.000 2.310 101 D HA -0.066 4.559 4.640 -0.025 0.000 0.212 101 D C 1.733 178.036 176.300 0.004 0.000 0.965 101 D CA 1.181 55.199 54.000 0.031 0.000 0.879 101 D CB 0.264 41.071 40.800 0.011 0.000 0.921 101 D HN 0.850 nan 8.370 nan 0.000 0.510 102 G N -0.087 108.712 108.800 -0.002 0.000 2.679 102 G HA2 -0.076 3.869 3.960 -0.025 0.000 0.212 102 G HA3 -0.076 3.869 3.960 -0.025 0.000 0.212 102 G C 0.546 175.399 174.900 -0.079 0.000 1.137 102 G CA 0.212 45.287 45.100 -0.042 0.000 0.787 102 G HN 0.403 nan 8.290 nan 0.000 0.534 103 Q N -3.666 116.094 119.800 -0.066 0.000 2.575 103 Q HA 0.582 4.907 4.340 -0.025 0.000 0.290 103 Q C 0.031 175.907 176.000 -0.206 0.000 0.963 103 Q CA -0.444 55.231 55.803 -0.214 0.000 0.783 103 Q CB 1.380 30.043 28.738 -0.125 0.000 1.467 103 Q HN 0.358 nan 8.270 nan 0.000 0.402 104 G N 0.545 109.004 108.800 -0.567 0.000 3.505 104 G HA2 -0.129 3.816 3.960 -0.025 0.000 0.210 104 G HA3 -0.129 3.816 3.960 -0.025 0.000 0.210 104 G C 0.040 174.828 174.900 -0.186 0.000 1.047 104 G CA 0.115 45.055 45.100 -0.267 0.000 0.884 104 G HN 1.144 nan 8.290 nan 0.000 0.434 105 S N 0.495 116.113 115.700 -0.136 0.000 2.593 105 S HA 0.572 5.027 4.470 -0.025 0.000 0.269 105 S C 0.807 175.395 174.600 -0.019 0.000 1.334 105 S CA 0.659 58.931 58.200 0.120 0.000 1.015 105 S CB 2.063 65.486 63.200 0.372 0.000 0.912 105 S HN 0.373 nan 8.310 nan 0.000 0.541 106 E N 0.483 120.767 120.200 0.141 0.000 2.110 106 E HA 0.046 4.381 4.350 -0.025 0.000 0.193 106 E C -0.121 176.452 176.600 -0.046 0.000 0.950 106 E CA 0.389 56.808 56.400 0.032 0.000 0.840 106 E CB -0.135 29.535 29.700 -0.050 0.000 0.809 106 E HN 0.772 nan 8.360 nan 0.000 0.465 107 H N 0.675 119.852 119.070 0.179 0.000 2.615 107 H HA 0.139 4.680 4.556 -0.026 0.000 0.363 107 H C 0.054 175.539 175.328 0.263 0.000 1.148 107 H CA 0.445 56.609 56.048 0.194 0.000 1.401 107 H CB 0.966 30.864 29.762 0.226 0.000 1.461 107 H HN 0.017 nan 8.280 nan 0.000 0.588 108 T N -0.836 113.846 114.554 0.212 0.000 2.907 108 T HA 0.606 4.941 4.350 -0.025 0.000 0.292 108 T C -0.886 173.792 174.700 -0.036 0.000 1.043 108 T CA -1.017 61.094 62.100 0.018 0.000 1.003 108 T CB 1.245 70.077 68.868 -0.060 0.000 1.084 108 T HN 0.275 nan 8.240 nan 0.000 0.483 109 V N 2.445 122.288 119.914 -0.119 0.000 2.378 109 V HA 0.370 4.474 4.120 -0.025 0.000 0.288 109 V C -0.382 175.642 176.094 -0.117 0.000 1.016 109 V CA -0.611 61.602 62.300 -0.146 0.000 0.840 109 V CB 0.863 32.641 31.823 -0.075 0.000 0.994 109 V HN 1.119 nan 8.190 nan 0.000 0.431 110 D N 4.422 124.746 120.400 -0.127 0.000 2.751 110 D HA -0.178 4.447 4.640 -0.025 0.000 0.233 110 D C 0.942 177.199 176.300 -0.071 0.000 1.149 110 D CA 0.972 54.929 54.000 -0.072 0.000 0.682 110 D CB -0.467 40.315 40.800 -0.029 0.000 1.068 110 D HN 0.837 nan 8.370 nan 0.000 0.429 111 K N -2.704 117.643 120.400 -0.087 0.000 3.446 111 K HA -0.255 4.049 4.320 -0.025 0.000 0.312 111 K C 0.454 176.983 176.600 -0.117 0.000 1.329 111 K CA 1.147 57.382 56.287 -0.087 0.000 0.935 111 K CB -1.532 30.929 32.500 -0.064 0.000 1.281 111 K HN 0.582 nan 8.250 nan 0.000 0.457 112 K N 2.012 122.320 120.400 -0.153 0.000 2.201 112 K HA 0.221 4.526 4.320 -0.025 0.000 0.278 112 K C -0.515 175.909 176.600 -0.293 0.000 1.027 112 K CA -0.273 55.869 56.287 -0.242 0.000 0.909 112 K CB 0.698 33.010 32.500 -0.315 0.000 1.062 112 K HN -0.047 nan 8.250 nan 0.000 0.465 113 K N 3.507 123.717 120.400 -0.316 0.000 2.213 113 K HA 0.199 4.504 4.320 -0.025 0.000 0.270 113 K C -0.987 175.403 176.600 -0.350 0.000 1.002 113 K CA -0.633 55.483 56.287 -0.285 0.000 0.868 113 K CB 0.925 33.258 32.500 -0.279 0.000 1.093 113 K HN 0.406 nan 8.250 nan 0.000 0.454 114 Y N 0.176 120.347 120.300 -0.216 0.000 2.408 114 Y HA 0.152 4.686 4.550 -0.027 0.000 0.324 114 Y C 1.497 177.374 175.900 -0.038 0.000 1.302 114 Y CA 0.014 58.046 58.100 -0.112 0.000 1.384 114 Y CB 0.928 39.353 38.460 -0.059 0.000 1.367 114 Y HN 0.727 nan 8.280 nan 0.000 0.525 115 A N 0.821 123.760 122.820 0.199 0.000 1.972 115 A HA 0.314 4.618 4.320 -0.025 0.000 0.219 115 A C 0.809 178.521 177.584 0.213 0.000 1.169 115 A CA 1.745 53.867 52.037 0.142 0.000 0.635 115 A CB -0.589 18.472 19.000 0.102 0.000 0.810 115 A HN 0.761 nan 8.150 nan 0.000 0.446 116 A N -1.903 121.097 122.820 0.299 0.000 2.564 116 A HA 0.668 4.972 4.320 -0.025 0.000 0.291 116 A C -1.040 176.806 177.584 0.437 0.000 1.102 116 A CA -0.194 52.088 52.037 0.408 0.000 0.660 116 A CB 0.753 20.015 19.000 0.436 0.000 1.283 116 A HN 0.225 nan 8.150 nan 0.000 0.430 117 E N 0.019 120.495 120.200 0.459 0.000 2.291 117 E HA 0.489 4.824 4.350 -0.025 0.000 0.276 117 E C -1.996 174.712 176.600 0.179 0.000 0.896 117 E CA -0.619 55.965 56.400 0.307 0.000 0.774 117 E CB 1.689 31.537 29.700 0.248 0.000 1.227 117 E HN 0.799 nan 8.360 nan 0.000 0.413 118 L N 4.485 125.752 121.223 0.072 0.000 2.307 118 L HA 0.477 4.801 4.340 -0.025 0.000 0.282 118 L C -1.557 175.216 176.870 -0.161 0.000 1.051 118 L CA -0.040 54.656 54.840 -0.240 0.000 0.804 118 L CB 1.027 42.928 42.059 -0.264 0.000 1.197 118 L HN 0.630 nan 8.230 nan 0.000 0.431 119 H N 5.199 124.112 119.070 -0.263 0.000 2.658 119 H HA 0.505 5.045 4.556 -0.027 0.000 0.337 119 H C -1.137 174.067 175.328 -0.206 0.000 1.009 119 H CA -0.807 55.150 56.048 -0.151 0.000 1.231 119 H CB 1.521 31.235 29.762 -0.079 0.000 1.508 119 H HN 0.523 nan 8.280 nan 0.000 0.517 120 L N 4.460 125.725 121.223 0.070 0.000 2.264 120 L HA 0.301 4.625 4.340 -0.025 0.000 0.287 120 L C -0.468 176.401 176.870 -0.001 0.000 1.039 120 L CA -0.742 54.125 54.840 0.045 0.000 0.829 120 L CB 1.061 43.178 42.059 0.097 0.000 1.211 120 L HN 0.350 nan 8.230 nan 0.000 0.427 121 V N 2.668 122.553 119.914 -0.048 0.000 2.432 121 V HA 0.344 4.449 4.120 -0.025 0.000 0.275 121 V C -0.427 175.612 176.094 -0.092 0.000 1.043 121 V CA -0.544 61.777 62.300 0.036 0.000 0.925 121 V CB 0.745 32.683 31.823 0.192 0.000 0.985 121 V HN 0.631 nan 8.190 nan 0.000 0.466 122 H N 3.400 122.584 119.070 0.190 0.000 2.768 122 H HA 0.635 5.178 4.556 -0.023 0.000 0.371 122 H C -0.820 174.760 175.328 0.419 0.000 1.151 122 H CA -0.695 55.493 56.048 0.234 0.000 1.165 122 H CB 1.609 31.459 29.762 0.147 0.000 1.722 122 H HN 0.797 nan 8.280 nan 0.000 0.543 123 W N 1.560 123.098 121.300 0.396 0.000 2.702 123 W HA 0.426 5.071 4.660 -0.026 0.000 0.331 123 W C -0.788 175.700 176.519 -0.051 0.000 1.049 123 W CA -0.917 56.559 57.345 0.219 0.000 1.230 123 W CB 0.987 30.577 29.460 0.217 0.000 1.408 123 W HN 0.466 nan 8.180 nan 0.000 0.492 124 N N 3.405 121.982 118.700 -0.205 0.000 2.434 124 N HA -0.032 4.692 4.740 -0.025 0.000 0.268 124 N C 0.608 176.048 175.510 -0.118 0.000 1.256 124 N CA 0.742 53.411 53.050 -0.635 0.000 0.914 124 N CB 0.885 39.071 38.487 -0.500 0.000 1.088 124 N HN 0.555 nan 8.380 nan 0.000 0.478 128 Y N 1.895 122.249 120.300 0.090 0.000 2.471 128 Y HA 0.284 4.819 4.550 -0.025 0.000 0.286 128 Y C 1.901 177.859 175.900 0.097 0.000 1.188 128 Y CA 0.743 58.887 58.100 0.074 0.000 1.286 128 Y CB 0.653 39.129 38.460 0.028 0.000 1.072 128 Y HN 0.452 nan 8.280 nan 0.000 0.517 129 G N 0.732 109.719 108.800 0.311 0.000 2.562 129 G HA2 -0.383 3.562 3.960 -0.025 0.000 0.241 129 G HA3 -0.383 3.562 3.960 -0.025 0.000 0.241 129 G C -0.059 174.899 174.900 0.098 0.000 1.120 129 G CA 0.921 46.171 45.100 0.251 0.000 0.673 129 G HN 0.539 nan 8.290 nan 0.000 0.519 130 D N -2.135 118.107 120.400 -0.264 0.000 2.602 130 D HA 0.560 5.184 4.640 -0.025 0.000 0.236 130 D C 0.536 176.234 176.300 -1.004 0.000 1.209 130 D CA -0.371 53.188 54.000 -0.735 0.000 0.831 130 D CB 0.167 40.785 40.800 -0.303 0.000 1.478 130 D HN 0.221 nan 8.370 nan 0.000 0.438 131 F N 1.518 120.629 119.950 -1.399 0.000 2.091 131 F HA 0.012 4.526 4.527 -0.021 0.000 0.299 131 F C 2.206 177.754 175.800 -0.419 0.000 1.103 131 F CA 2.518 59.941 58.000 -0.963 0.000 1.228 131 F CB -0.469 38.099 39.000 -0.719 0.000 0.984 131 F HN 0.545 nan 8.300 nan 0.000 0.477 132 G N 0.447 109.129 108.800 -0.197 0.000 2.475 132 G HA2 -0.266 3.679 3.960 -0.025 0.000 0.220 132 G HA3 -0.266 3.679 3.960 -0.025 0.000 0.220 132 G C 1.723 176.489 174.900 -0.223 0.000 1.125 132 G CA 0.941 45.945 45.100 -0.160 0.000 0.755 132 G HN 0.258 nan 8.290 nan 0.000 0.565 133 K N 0.651 120.915 120.400 -0.226 0.000 2.137 133 K HA 0.222 4.527 4.320 -0.025 0.000 0.202 133 K C 2.875 179.291 176.600 -0.305 0.000 1.052 133 K CA 0.898 57.072 56.287 -0.188 0.000 0.961 133 K CB -0.601 31.851 32.500 -0.079 0.000 0.741 133 K HN 0.247 nan 8.250 nan 0.000 0.452 134 A N 1.891 124.514 122.820 -0.328 0.000 1.908 134 A HA -0.146 4.158 4.320 -0.025 0.000 0.218 134 A C 2.328 179.648 177.584 -0.441 0.000 1.181 134 A CA 2.098 53.919 52.037 -0.360 0.000 0.627 134 A CB -0.931 17.988 19.000 -0.135 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.445 135 V N -2.376 117.236 119.914 -0.503 0.000 2.913 135 V HA -0.209 3.895 4.120 -0.025 0.000 0.260 135 V C 1.646 177.575 176.094 -0.275 0.000 1.098 135 V CA 2.049 64.107 62.300 -0.403 0.000 1.121 135 V CB -1.097 30.463 31.823 -0.437 0.000 0.714 135 V HN 0.652 nan 8.190 nan 0.000 0.487 136 Q N 0.183 119.810 119.800 -0.289 0.000 2.403 136 Q HA 0.169 4.494 4.340 -0.025 0.000 0.203 136 Q C 0.141 175.994 176.000 -0.246 0.000 0.932 136 Q CA 0.225 55.894 55.803 -0.225 0.000 0.945 136 Q CB 0.184 28.808 28.738 -0.190 0.000 1.045 136 Q HN 0.702 nan 8.270 nan 0.000 0.511 137 Q N -0.064 119.527 119.800 -0.349 0.000 2.348 137 Q HA 0.225 4.550 4.340 -0.025 0.000 0.271 137 Q C -2.028 173.868 176.000 -0.173 0.000 1.067 137 Q CA -2.251 53.352 55.803 -0.333 0.000 0.839 137 Q CB 1.071 29.371 28.738 -0.730 0.000 1.354 137 Q HN -0.140 nan 8.270 nan 0.000 0.447 138 P HA -0.143 nan 4.420 nan 0.000 0.217 138 P C 0.230 177.544 177.300 0.023 0.000 1.150 138 P CA 1.485 64.578 63.100 -0.013 0.000 0.832 138 P CB 0.236 31.946 31.700 0.016 0.000 0.787 139 D N -1.692 118.750 120.400 0.070 0.000 2.670 139 D HA 0.158 4.783 4.640 -0.025 0.000 0.255 139 D C 1.555 178.011 176.300 0.260 0.000 1.286 139 D CA -0.443 53.659 54.000 0.169 0.000 0.830 139 D CB -0.926 40.001 40.800 0.210 0.000 1.065 139 D HN 0.033 nan 8.370 nan 0.000 0.486 140 G N 0.339 109.186 108.800 0.078 0.000 2.402 140 G HA2 0.040 3.985 3.960 -0.025 0.000 0.216 140 G HA3 0.040 3.985 3.960 -0.025 0.000 0.216 140 G C 0.679 175.698 174.900 0.199 0.000 1.162 140 G CA 0.344 45.462 45.100 0.030 0.000 0.777 140 G HN 0.299 nan 8.290 nan 0.000 0.539 141 L N -0.146 121.195 121.223 0.195 0.000 2.333 141 L HA 0.729 5.054 4.340 -0.025 0.000 0.269 141 L C -0.597 176.349 176.870 0.127 0.000 1.010 141 L CA -1.073 53.912 54.840 0.242 0.000 0.818 141 L CB 2.382 44.465 42.059 0.039 0.000 1.306 141 L HN 0.082 nan 8.230 nan 0.000 0.430 142 A N 2.204 125.053 122.820 0.048 0.000 2.357 142 A HA 0.725 5.030 4.320 -0.025 0.000 0.295 142 A C -1.065 176.387 177.584 -0.219 0.000 1.121 142 A CA -0.427 51.409 52.037 -0.335 0.000 0.742 142 A CB 1.486 19.980 19.000 -0.843 0.000 1.181 142 A HN 0.345 nan 8.150 nan 0.000 0.454 143 V N 3.812 123.444 119.914 -0.469 0.000 2.448 143 V HA 0.372 4.476 4.120 -0.025 0.000 0.295 143 V C -0.112 175.816 176.094 -0.276 0.000 1.025 143 V CA -0.436 61.595 62.300 -0.448 0.000 0.859 143 V CB 1.563 32.738 31.823 -1.080 0.000 0.988 143 V HN 0.803 nan 8.190 nan 0.000 0.431 144 L N 4.358 125.565 121.223 -0.026 0.000 2.265 144 L HA 0.621 4.945 4.340 -0.025 0.000 0.288 144 L C 0.807 177.766 176.870 0.148 0.000 1.058 144 L CA -0.015 54.844 54.840 0.032 0.000 0.809 144 L CB 1.200 43.295 42.059 0.060 0.000 1.179 144 L HN 0.810 nan 8.230 nan 0.000 0.429 145 G N 5.403 114.315 108.800 0.186 0.000 2.372 145 G HA2 0.694 4.639 3.960 -0.025 0.000 0.323 145 G HA3 0.694 4.639 3.960 -0.025 0.000 0.323 145 G C -0.744 174.132 174.900 -0.039 0.000 1.152 145 G CA -0.366 44.885 45.100 0.253 0.000 0.906 145 G HN 0.478 nan 8.290 nan 0.000 0.460 146 I N 1.735 122.263 120.570 -0.070 0.000 2.499 146 I HA 0.310 4.465 4.170 -0.025 0.000 0.288 146 I C -0.914 175.152 176.117 -0.086 0.000 1.048 146 I CA -0.673 60.561 61.300 -0.110 0.000 1.062 146 I CB 2.182 40.179 38.000 -0.005 0.000 1.238 146 I HN 0.230 nan 8.210 nan 0.000 0.426 147 F N 5.824 125.763 119.950 -0.019 0.000 2.389 147 F HA 0.426 4.937 4.527 -0.026 0.000 0.337 147 F C -0.038 175.728 175.800 -0.058 0.000 1.112 147 F CA -0.494 57.416 58.000 -0.149 0.000 1.192 147 F CB 0.793 39.379 39.000 -0.690 0.000 1.185 147 F HN 0.160 nan 8.300 nan 0.000 0.552 148 L N 3.511 124.901 121.223 0.279 0.000 2.333 148 L HA 0.436 4.760 4.340 -0.025 0.000 0.280 148 L C -0.395 176.636 176.870 0.269 0.000 1.004 148 L CA -0.697 54.284 54.840 0.235 0.000 0.820 148 L CB 1.656 43.857 42.059 0.237 0.000 1.247 148 L HN 0.601 nan 8.230 nan 0.000 0.416 149 K N 2.507 123.042 120.400 0.224 0.000 2.318 149 K HA 0.777 5.082 4.320 -0.025 0.000 0.249 149 K C -1.278 175.384 176.600 0.103 0.000 0.942 149 K CA -0.865 55.555 56.287 0.221 0.000 0.808 149 K CB 2.081 34.736 32.500 0.259 0.000 1.189 149 K HN 0.184 nan 8.250 nan 0.000 0.428 150 V N 2.328 122.279 119.914 0.060 0.000 2.461 150 V HA 0.465 4.570 4.120 -0.025 0.000 0.275 150 V C 0.559 176.665 176.094 0.020 0.000 1.047 150 V CA 0.589 62.899 62.300 0.017 0.000 0.955 150 V CB 0.389 32.209 31.823 -0.004 0.000 0.988 150 V HN 1.102 nan 8.190 nan 0.000 0.471 151 G N 3.603 112.411 108.800 0.014 0.000 3.206 151 G HA2 0.280 4.225 3.960 -0.025 0.000 0.146 151 G HA3 0.280 4.225 3.960 -0.025 0.000 0.146 151 G C -0.307 174.597 174.900 0.007 0.000 1.214 151 G CA -0.143 44.966 45.100 0.015 0.000 1.297 151 G HN 0.549 nan 8.290 nan 0.000 0.659 152 S N 0.676 116.384 115.700 0.015 0.000 2.601 152 S HA 0.625 5.080 4.470 -0.025 0.000 0.271 152 S C 0.666 175.273 174.600 0.013 0.000 1.305 152 S CA 0.160 58.367 58.200 0.012 0.000 1.022 152 S CB 1.339 64.549 63.200 0.017 0.000 0.940 152 S HN 1.139 nan 8.310 nan 0.000 0.525 153 A N 1.523 124.349 122.820 0.010 0.000 2.466 153 A HA 0.376 4.681 4.320 -0.025 0.000 0.238 153 A C 0.192 177.794 177.584 0.030 0.000 1.074 153 A CA -0.041 52.004 52.037 0.012 0.000 0.774 153 A CB -0.033 18.974 19.000 0.012 0.000 1.015 153 A HN 0.604 nan 8.150 nan 0.000 0.498 154 K N 2.582 123.008 120.400 0.043 0.000 2.404 154 K HA 0.454 4.758 4.320 -0.025 0.000 0.257 154 K C -2.254 174.398 176.600 0.087 0.000 1.026 154 K CA -2.109 54.220 56.287 0.071 0.000 0.951 154 K CB 1.197 33.756 32.500 0.098 0.000 1.203 154 K HN 0.289 nan 8.250 nan 0.000 0.446 155 P HA -0.138 nan 4.420 nan 0.000 0.214 155 P C 1.053 178.427 177.300 0.123 0.000 1.163 155 P CA 1.350 64.499 63.100 0.081 0.000 0.889 155 P CB 0.128 31.862 31.700 0.056 0.000 0.790 156 G N -0.532 108.344 108.800 0.127 0.000 2.499 156 G HA2 -0.238 3.706 3.960 -0.025 0.000 0.221 156 G HA3 -0.238 3.706 3.960 -0.025 0.000 0.221 156 G C 1.383 176.497 174.900 0.357 0.000 1.109 156 G CA 0.435 45.639 45.100 0.172 0.000 0.749 156 G HN 0.244 nan 8.290 nan 0.000 0.568 157 L N -0.362 121.043 121.223 0.304 0.000 2.375 157 L HA 0.262 4.586 4.340 -0.025 0.000 0.215 157 L C 2.594 179.638 176.870 0.290 0.000 1.108 157 L CA 1.180 56.233 54.840 0.354 0.000 0.830 157 L CB -0.144 42.070 42.059 0.258 0.000 0.959 157 L HN 0.194 nan 8.230 nan 0.000 0.457 158 Q N 0.235 120.165 119.800 0.217 0.000 2.152 158 Q HA -0.253 4.071 4.340 -0.025 0.000 0.206 158 Q C 2.094 178.205 176.000 0.185 0.000 0.985 158 Q CA 1.913 57.809 55.803 0.155 0.000 0.863 158 Q CB -0.088 28.717 28.738 0.110 0.000 0.904 158 Q HN 0.446 nan 8.270 nan 0.000 0.422 159 K N -1.025 119.545 120.400 0.285 0.000 2.074 159 K HA -0.161 4.144 4.320 -0.025 0.000 0.209 159 K C 1.963 178.735 176.600 0.287 0.000 1.048 159 K CA 1.659 58.142 56.287 0.325 0.000 0.926 159 K CB -0.220 32.596 32.500 0.525 0.000 0.713 159 K HN 0.099 nan 8.250 nan 0.000 0.444 160 V N 0.869 120.903 119.914 0.201 0.000 2.270 160 V HA -0.218 3.887 4.120 -0.025 0.000 0.245 160 V C 2.308 178.304 176.094 -0.165 0.000 1.043 160 V CA 1.440 63.693 62.300 -0.078 0.000 1.014 160 V CB -0.373 31.438 31.823 -0.021 0.000 0.645 160 V HN 0.075 nan 8.190 nan 0.000 0.447 161 V N 0.522 120.415 119.914 -0.035 0.000 2.250 161 V HA -0.350 3.755 4.120 -0.025 0.000 0.250 161 V C 2.300 178.336 176.094 -0.097 0.000 1.060 161 V CA 2.482 64.746 62.300 -0.060 0.000 1.030 161 V CB -0.838 30.993 31.823 0.013 0.000 0.643 161 V HN 0.554 nan 8.190 nan 0.000 0.445 162 D N -0.666 119.714 120.400 -0.033 0.000 2.221 162 D HA -0.124 4.501 4.640 -0.025 0.000 0.204 162 D C 1.875 178.141 176.300 -0.056 0.000 0.982 162 D CA 1.222 55.207 54.000 -0.025 0.000 0.857 162 D CB -0.189 40.631 40.800 0.032 0.000 0.934 162 D HN 0.378 nan 8.370 nan 0.000 0.475 163 V N 0.527 120.387 119.914 -0.091 0.000 3.608 163 V HA 0.012 4.117 4.120 -0.025 0.000 0.269 163 V C 1.974 177.927 176.094 -0.234 0.000 1.245 163 V CA 0.276 62.500 62.300 -0.126 0.000 1.138 163 V CB -0.208 31.545 31.823 -0.117 0.000 0.841 163 V HN 0.149 nan 8.190 nan 0.000 0.451 164 L N -0.449 120.587 121.223 -0.312 0.000 2.127 164 L HA -0.175 4.150 4.340 -0.025 0.000 0.211 164 L C 2.309 179.042 176.870 -0.227 0.000 1.089 164 L CA 1.682 56.297 54.840 -0.376 0.000 0.757 164 L CB -0.784 40.993 42.059 -0.471 0.000 0.899 164 L HN 0.315 nan 8.230 nan 0.000 0.434 165 D N -0.056 120.247 120.400 -0.161 0.000 2.133 165 D HA -0.174 4.451 4.640 -0.025 0.000 0.195 165 D C 2.379 178.622 176.300 -0.096 0.000 0.997 165 D CA 1.437 55.373 54.000 -0.106 0.000 0.840 165 D CB 0.045 40.799 40.800 -0.077 0.000 0.947 165 D HN 0.140 nan 8.370 nan 0.000 0.452 166 S N -0.310 115.327 115.700 -0.104 0.000 2.423 166 S HA -0.064 4.391 4.470 -0.025 0.000 0.231 166 S C 1.534 176.079 174.600 -0.092 0.000 1.014 166 S CA 0.473 58.620 58.200 -0.088 0.000 0.965 166 S CB 0.035 63.179 63.200 -0.093 0.000 0.785 166 S HN 0.455 nan 8.310 nan 0.000 0.495 167 I N -1.777 118.718 120.570 -0.125 0.000 3.061 167 I HA 0.454 4.609 4.170 -0.025 0.000 0.341 167 I C 0.806 176.861 176.117 -0.103 0.000 1.457 167 I CA -0.463 60.768 61.300 -0.114 0.000 0.921 167 I CB 0.430 38.337 38.000 -0.155 0.000 1.845 167 I HN -0.141 nan 8.210 nan 0.000 0.535 168 K N 1.616 121.965 120.400 -0.085 0.000 2.063 168 K HA -0.089 4.216 4.320 -0.025 0.000 0.208 168 K C 0.859 177.435 176.600 -0.040 0.000 1.048 168 K CA 2.058 58.305 56.287 -0.067 0.000 0.928 168 K CB 0.067 32.537 32.500 -0.051 0.000 0.713 168 K HN 0.743 nan 8.250 nan 0.000 0.442 169 T N -1.763 112.772 114.554 -0.032 0.000 2.942 169 T HA 0.243 4.578 4.350 -0.025 0.000 0.289 169 T C -0.628 174.064 174.700 -0.014 0.000 1.044 169 T CA -1.125 60.968 62.100 -0.012 0.000 1.023 169 T CB 1.872 70.735 68.868 -0.008 0.000 1.123 169 T HN 0.128 nan 8.240 nan 0.000 0.512 170 K N 0.059 120.460 120.400 0.001 0.000 2.489 170 K HA 0.335 4.640 4.320 -0.025 0.000 0.278 170 K C 1.334 177.917 176.600 -0.028 0.000 1.000 170 K CA 1.055 57.334 56.287 -0.012 0.000 1.012 170 K CB -0.614 31.886 32.500 -0.000 0.000 0.903 170 K HN 1.194 nan 8.250 nan 0.000 0.485 171 G N 2.624 111.400 108.800 -0.040 0.000 2.213 171 G HA2 -0.192 3.752 3.960 -0.025 0.000 0.236 171 G HA3 -0.192 3.752 3.960 -0.025 0.000 0.236 171 G C -0.359 174.515 174.900 -0.043 0.000 0.991 171 G CA -0.065 45.010 45.100 -0.043 0.000 0.629 171 G HN 0.558 nan 8.290 nan 0.000 0.517 172 K N 1.310 121.684 120.400 -0.044 0.000 2.185 172 K HA 0.677 4.981 4.320 -0.025 0.000 0.271 172 K C 0.432 176.996 176.600 -0.060 0.000 1.013 172 K CA 0.452 56.710 56.287 -0.049 0.000 0.943 172 K CB 1.560 34.029 32.500 -0.051 0.000 0.998 172 K HN 0.810 nan 8.250 nan 0.000 0.468 173 S N -0.660 115.005 115.700 -0.059 0.000 2.588 173 S HA 0.873 5.327 4.470 -0.025 0.000 0.275 173 S C -1.205 173.360 174.600 -0.058 0.000 1.130 173 S CA -1.009 57.151 58.200 -0.066 0.000 0.855 173 S CB 2.169 65.335 63.200 -0.056 0.000 1.116 173 S HN 0.633 nan 8.310 nan 0.000 0.472 174 A N 0.939 123.723 122.820 -0.060 0.000 2.549 174 A HA 0.710 5.015 4.320 -0.025 0.000 0.297 174 A C -1.504 176.088 177.584 0.013 0.000 1.061 174 A CA -0.801 51.218 52.037 -0.029 0.000 0.690 174 A CB 0.964 19.938 19.000 -0.044 0.000 1.287 174 A HN 0.747 nan 8.150 nan 0.000 0.402 175 D N 0.402 120.822 120.400 0.032 0.000 2.455 175 D HA 0.366 4.991 4.640 -0.025 0.000 0.241 175 D C -0.979 175.412 176.300 0.151 0.000 1.138 175 D CA 1.391 55.419 54.000 0.047 0.000 0.877 175 D CB 0.256 41.067 40.800 0.018 0.000 1.187 175 D HN 0.331 nan 8.370 nan 0.000 0.451 176 F N 2.114 122.008 119.950 -0.094 0.000 2.766 176 F HA 0.129 4.647 4.527 -0.014 0.000 0.355 176 F C -0.260 175.488 175.800 -0.087 0.000 1.434 176 F CA -0.536 57.403 58.000 -0.102 0.000 1.139 176 F CB 0.292 39.193 39.000 -0.165 0.000 1.816 176 F HN 0.157 nan 8.300 nan 0.000 0.600 177 T N -1.417 112.985 114.554 -0.253 0.000 2.927 177 T HA 0.369 4.704 4.350 -0.025 0.000 0.281 177 T C 0.344 174.902 174.700 -0.237 0.000 0.998 177 T CA -0.333 61.645 62.100 -0.204 0.000 1.019 177 T CB 1.231 70.038 68.868 -0.101 0.000 1.061 177 T HN 0.451 nan 8.240 nan 0.000 0.518 178 N N -1.051 117.572 118.700 -0.129 0.000 2.735 178 N HA -0.179 4.545 4.740 -0.025 0.000 0.248 178 N C -1.163 174.301 175.510 -0.076 0.000 1.083 178 N CA 0.456 53.458 53.050 -0.080 0.000 0.703 178 N CB -1.760 36.683 38.487 -0.072 0.000 1.005 178 N HN 0.648 nan 8.380 nan 0.000 0.550 179 F N 1.303 121.127 119.950 -0.210 0.000 2.415 179 F HA 0.396 4.913 4.527 -0.017 0.000 0.348 179 F C 0.021 175.899 175.800 0.131 0.000 1.119 179 F CA -1.164 56.770 58.000 -0.112 0.000 1.069 179 F CB 0.926 39.816 39.000 -0.183 0.000 1.124 179 F HN -0.014 nan 8.300 nan 0.000 0.472 180 D N 8.363 128.409 120.400 -0.591 0.000 2.317 180 D HA 0.333 4.958 4.640 -0.025 0.000 0.234 180 D C -1.975 174.095 176.300 -0.383 0.000 1.112 180 D CA -2.654 51.180 54.000 -0.277 0.000 0.840 180 D CB 1.888 42.578 40.800 -0.183 0.000 1.078 180 D HN 0.257 nan 8.370 nan 0.000 0.486 181 P HA -0.005 nan 4.420 nan 0.000 0.230 181 P C 1.020 178.364 177.300 0.073 0.000 1.158 181 P CA 0.477 63.620 63.100 0.072 0.000 0.769 181 P CB 0.281 31.956 31.700 -0.042 0.000 0.807 182 R N -0.280 120.269 120.500 0.082 0.000 2.200 182 R HA -0.026 4.299 4.340 -0.025 0.000 0.234 182 R C 2.346 178.664 176.300 0.030 0.000 1.127 182 R CA 1.340 57.495 56.100 0.091 0.000 0.989 182 R CB -1.115 29.221 30.300 0.061 0.000 0.869 182 R HN 0.230 nan 8.270 nan 0.000 0.459 183 G N 0.160 108.948 108.800 -0.020 0.000 2.776 183 G HA2 -0.085 3.860 3.960 -0.025 0.000 0.209 183 G HA3 -0.085 3.860 3.960 -0.025 0.000 0.209 183 G C 1.093 176.033 174.900 0.066 0.000 1.145 183 G CA 0.170 45.271 45.100 0.000 0.000 0.791 183 G HN 0.185 nan 8.290 nan 0.000 0.530 184 L N -0.090 121.176 121.223 0.071 0.000 2.766 184 L HA 0.390 4.715 4.340 -0.025 0.000 0.242 184 L C 0.376 177.280 176.870 0.056 0.000 1.136 184 L CA -0.209 54.683 54.840 0.087 0.000 0.933 184 L CB 0.206 42.283 42.059 0.030 0.000 1.241 184 L HN 0.031 nan 8.230 nan 0.000 0.522 185 L N 1.698 122.948 121.223 0.045 0.000 2.350 185 L HA 0.370 4.695 4.340 -0.025 0.000 0.275 185 L C -1.912 174.969 176.870 0.019 0.000 1.099 185 L CA -1.871 52.984 54.840 0.026 0.000 0.808 185 L CB 0.195 42.259 42.059 0.009 0.000 1.149 185 L HN -0.149 nan 8.230 nan 0.000 0.442 186 P HA 0.055 nan 4.420 nan 0.000 0.274 186 P C 0.248 177.540 177.300 -0.012 0.000 1.256 186 P CA -0.448 62.654 63.100 0.004 0.000 0.795 186 P CB 1.039 32.738 31.700 -0.001 0.000 1.038 187 E N 0.263 120.454 120.200 -0.015 0.000 2.028 187 E HA -0.098 4.237 4.350 -0.025 0.000 0.191 187 E C 0.564 177.141 176.600 -0.038 0.000 0.988 187 E CA 0.740 57.126 56.400 -0.024 0.000 0.799 187 E CB -0.127 29.560 29.700 -0.021 0.000 0.755 187 E HN 0.417 nan 8.360 nan 0.000 0.447 188 S N -0.397 115.271 115.700 -0.053 0.000 2.586 188 S HA 0.225 4.680 4.470 -0.025 0.000 0.274 188 S C 0.456 175.014 174.600 -0.071 0.000 1.281 188 S CA -0.686 57.469 58.200 -0.075 0.000 1.035 188 S CB 1.060 64.189 63.200 -0.119 0.000 0.962 188 S HN 0.339 nan 8.310 nan 0.000 0.512 189 L N 2.630 123.818 121.223 -0.058 0.000 2.965 189 L HA 0.324 4.649 4.340 -0.025 0.000 0.254 189 L C -0.267 176.631 176.870 0.045 0.000 1.220 189 L CA -0.289 54.541 54.840 -0.015 0.000 1.023 189 L CB 0.002 42.052 42.059 -0.014 0.000 1.355 189 L HN 0.567 nan 8.230 nan 0.000 0.545 190 D N 1.194 121.538 120.400 -0.092 0.000 2.424 190 D HA 0.234 4.859 4.640 -0.025 0.000 0.244 190 D C -0.378 175.847 176.300 -0.125 0.000 1.134 190 D CA 0.689 54.569 54.000 -0.199 0.000 0.881 190 D CB 0.679 41.165 40.800 -0.524 0.000 1.191 190 D HN 0.134 nan 8.370 nan 0.000 0.445 191 Y N -1.083 119.172 120.300 -0.075 0.000 2.677 191 Y HA 0.692 5.227 4.550 -0.025 0.000 0.334 191 Y C -1.333 174.552 175.900 -0.025 0.000 1.154 191 Y CA -1.419 56.634 58.100 -0.078 0.000 1.070 191 Y CB 1.207 39.658 38.460 -0.015 0.000 1.294 191 Y HN 0.231 nan 8.280 nan 0.000 0.475 192 W N 0.630 122.171 121.300 0.401 0.000 2.736 192 W HA 0.601 5.246 4.660 -0.027 0.000 0.335 192 W C -0.994 175.744 176.519 0.365 0.000 1.059 192 W CA -0.809 56.700 57.345 0.275 0.000 1.226 192 W CB 2.348 31.933 29.460 0.208 0.000 1.416 192 W HN 0.716 nan 8.180 nan 0.000 0.505 193 T N 2.610 117.492 114.554 0.548 0.000 2.933 193 T HA 0.651 4.985 4.350 -0.025 0.000 0.305 193 T C -1.749 173.192 174.700 0.401 0.000 1.092 193 T CA -0.226 62.120 62.100 0.410 0.000 1.008 193 T CB 1.418 70.478 68.868 0.321 0.000 1.102 193 T HN 0.347 nan 8.240 nan 0.000 0.469 194 Y N 1.758 122.176 120.300 0.197 0.000 2.624 194 Y HA 0.759 5.294 4.550 -0.026 0.000 0.334 194 Y C -3.380 172.640 175.900 0.201 0.000 1.155 194 Y CA -2.664 55.533 58.100 0.163 0.000 1.046 194 Y CB 0.676 39.214 38.460 0.130 0.000 1.316 194 Y HN 0.407 nan 8.280 nan 0.000 0.457 195 P HA 0.534 nan 4.420 nan 0.000 0.287 195 P C -0.327 177.034 177.300 0.102 0.000 1.294 195 P CA 0.306 63.431 63.100 0.042 0.000 0.776 195 P CB 1.648 33.413 31.700 0.109 0.000 0.889 196 G N 1.455 110.312 108.800 0.096 0.000 3.039 196 G HA2 0.680 4.625 3.960 -0.025 0.000 0.202 196 G HA3 0.680 4.625 3.960 -0.025 0.000 0.202 196 G C -0.869 174.200 174.900 0.282 0.000 1.151 196 G CA -0.327 44.949 45.100 0.292 0.000 0.836 196 G HN 0.568 nan 8.290 nan 0.000 0.598 197 S N -1.624 114.315 115.700 0.398 0.000 2.840 197 S HA 0.714 5.168 4.470 -0.025 0.000 0.307 197 S C -0.610 174.202 174.600 0.354 0.000 1.180 197 S CA -0.772 57.586 58.200 0.262 0.000 0.846 197 S CB 0.692 63.994 63.200 0.170 0.000 1.233 197 S HN 0.606 nan 8.310 nan 0.000 0.548 198 L N 1.439 122.768 121.223 0.177 0.000 2.452 198 L HA 0.335 4.660 4.340 -0.025 0.000 0.267 198 L C 1.705 178.693 176.870 0.197 0.000 1.188 198 L CA 0.006 54.957 54.840 0.184 0.000 0.821 198 L CB 0.616 42.706 42.059 0.052 0.000 1.102 198 L HN 1.078 nan 8.230 nan 0.000 0.470 199 T N -3.732 110.983 114.554 0.267 0.000 3.086 199 T HA 0.082 4.416 4.350 -0.025 0.000 0.250 199 T C 0.533 175.327 174.700 0.157 0.000 1.074 199 T CA 0.152 62.389 62.100 0.228 0.000 0.988 199 T CB -0.277 68.729 68.868 0.230 0.000 0.988 199 T HN 0.736 nan 8.240 nan 0.000 0.530 200 T N -0.817 113.689 114.554 -0.080 0.000 2.916 200 T HA 0.648 4.983 4.350 -0.025 0.000 0.292 200 T C -3.379 170.771 174.700 -0.916 0.000 1.055 200 T CA -2.505 59.219 62.100 -0.626 0.000 1.009 200 T CB 1.672 70.199 68.868 -0.567 0.000 1.118 200 T HN -0.218 nan 8.240 nan 0.000 0.497 201 P HA 0.115 nan 4.420 nan 0.000 0.264 201 P C -1.658 175.012 177.300 -1.050 0.000 1.179 201 P CA -0.980 61.062 63.100 -1.764 0.000 0.763 201 P CB 0.026 30.049 31.700 -2.795 0.000 0.806 202 P HA 0.048 nan 4.420 nan 0.000 0.249 202 P C 0.252 177.288 177.300 -0.440 0.000 1.241 202 P CA 0.246 62.912 63.100 -0.723 0.000 0.781 202 P CB -0.086 31.471 31.700 -0.239 0.000 1.088 203 L N -2.484 118.497 121.223 -0.403 0.000 3.839 203 L HA -0.211 4.114 4.340 -0.025 0.000 0.416 203 L C 0.395 177.229 176.870 -0.060 0.000 1.195 203 L CA 0.092 54.832 54.840 -0.167 0.000 0.946 203 L CB -2.290 39.683 42.059 -0.142 0.000 1.891 203 L HN 0.096 nan 8.230 nan 0.000 0.963 204 L N 0.744 121.925 121.223 -0.069 0.000 2.490 204 L HA -0.003 4.322 4.340 -0.025 0.000 0.274 204 L C 1.248 178.117 176.870 -0.002 0.000 1.201 204 L CA 0.411 55.230 54.840 -0.035 0.000 0.869 204 L CB 0.151 42.169 42.059 -0.067 0.000 1.123 204 L HN 0.182 nan 8.230 nan 0.000 0.484 205 E N 2.462 122.668 120.200 0.011 0.000 2.110 205 E HA 0.064 4.399 4.350 -0.025 0.000 0.300 205 E C 0.365 176.971 176.600 0.009 0.000 1.278 205 E CA -0.260 56.162 56.400 0.036 0.000 1.365 205 E CB 0.029 29.759 29.700 0.050 0.000 1.283 205 E HN 0.727 nan 8.360 nan 0.000 0.490 206 C N -1.487 117.804 119.300 -0.016 0.000 3.243 206 C HA 0.389 4.834 4.460 -0.025 0.000 0.286 206 C C 0.542 175.504 174.990 -0.046 0.000 1.373 206 C CA -0.661 58.329 59.018 -0.048 0.000 1.749 206 C CB -1.026 26.648 27.740 -0.109 0.000 2.313 206 C HN 0.132 nan 8.230 nan 0.000 0.644 207 V N 1.584 121.467 119.914 -0.051 0.000 2.513 207 V HA 0.488 4.592 4.120 -0.025 0.000 0.299 207 V C 0.044 176.022 176.094 -0.194 0.000 1.035 207 V CA 0.187 62.377 62.300 -0.184 0.000 0.889 207 V CB 1.707 33.282 31.823 -0.414 0.000 0.988 207 V HN 0.379 nan 8.190 nan 0.000 0.440 208 T N 4.000 118.390 114.554 -0.273 0.000 2.753 208 T HA 0.329 4.664 4.350 -0.025 0.000 0.297 208 T C -0.657 173.807 174.700 -0.393 0.000 0.981 208 T CA -0.029 61.923 62.100 -0.247 0.000 0.956 208 T CB 0.109 68.844 68.868 -0.221 0.000 0.936 208 T HN 0.571 nan 8.240 nan 0.000 0.463 209 W N 3.944 125.013 121.300 -0.384 0.000 2.316 209 W HA 0.551 5.193 4.660 -0.030 0.000 0.311 209 W C 0.008 176.393 176.519 -0.225 0.000 1.217 209 W CA -0.794 56.336 57.345 -0.359 0.000 1.199 209 W CB 0.586 29.687 29.460 -0.598 0.000 1.202 209 W HN 0.439 nan 8.180 nan 0.000 0.528 210 I N 5.147 125.741 120.570 0.040 0.000 2.466 210 I HA 0.215 4.370 4.170 -0.025 0.000 0.279 210 I C -0.808 175.370 176.117 0.101 0.000 1.033 210 I CA -0.952 60.341 61.300 -0.012 0.000 1.123 210 I CB 0.727 38.552 38.000 -0.293 0.000 1.237 210 I HN -0.085 nan 8.210 nan 0.000 0.460 211 V N 6.733 126.772 119.914 0.209 0.000 2.347 211 V HA 0.351 4.456 4.120 -0.025 0.000 0.280 211 V C 0.446 176.686 176.094 0.244 0.000 1.021 211 V CA -0.607 61.784 62.300 0.152 0.000 0.847 211 V CB 1.728 33.620 31.823 0.115 0.000 0.990 211 V HN 0.512 nan 8.190 nan 0.000 0.444 212 L N 4.345 125.619 121.223 0.085 0.000 2.453 212 L HA 0.207 4.531 4.340 -0.025 0.000 0.272 212 L C 1.674 178.602 176.870 0.095 0.000 1.182 212 L CA 0.075 54.947 54.840 0.054 0.000 0.858 212 L CB 0.543 42.601 42.059 -0.002 0.000 1.120 212 L HN 0.745 nan 8.230 nan 0.000 0.474 213 K N 2.610 122.928 120.400 -0.136 0.000 2.057 213 K HA -0.079 4.225 4.320 -0.025 0.000 0.206 213 K C 0.721 177.326 176.600 0.008 0.000 1.050 213 K CA 0.948 57.090 56.287 -0.241 0.000 0.935 213 K CB 0.236 32.229 32.500 -0.844 0.000 0.715 213 K HN 0.595 nan 8.250 nan 0.000 0.439 214 E N 2.061 122.226 120.200 -0.057 0.000 2.152 214 E HA 0.158 4.492 4.350 -0.025 0.000 0.285 214 E C -2.423 174.200 176.600 0.039 0.000 1.043 214 E CA -2.749 53.642 56.400 -0.014 0.000 0.839 214 E CB 1.058 30.726 29.700 -0.054 0.000 1.069 214 E HN 0.126 nan 8.360 nan 0.000 0.399 215 P HA 0.147 nan 4.420 nan 0.000 0.277 215 P C -0.467 176.875 177.300 0.069 0.000 1.240 215 P CA -0.192 62.940 63.100 0.052 0.000 0.798 215 P CB 0.507 32.209 31.700 0.005 0.000 0.979 216 I N -1.470 119.152 120.570 0.086 0.000 2.437 216 I HA 0.634 4.788 4.170 -0.025 0.000 0.298 216 I C -0.028 176.151 176.117 0.102 0.000 0.984 216 I CA -0.762 60.592 61.300 0.090 0.000 1.214 216 I CB 1.902 39.961 38.000 0.098 0.000 1.365 216 I HN 0.254 nan 8.210 nan 0.000 0.469 217 S N 5.850 121.600 115.700 0.083 0.000 2.565 217 S HA 0.820 5.274 4.470 -0.025 0.000 0.290 217 S C -0.294 174.338 174.600 0.053 0.000 1.150 217 S CA -0.363 57.881 58.200 0.073 0.000 1.058 217 S CB 1.737 64.973 63.200 0.060 0.000 1.032 217 S HN 1.136 nan 8.310 nan 0.000 0.510 218 V N 0.147 120.076 119.914 0.025 0.000 3.078 218 V HA 0.904 5.009 4.120 -0.025 0.000 0.311 218 V C -0.071 176.002 176.094 -0.036 0.000 1.138 218 V CA -0.567 61.724 62.300 -0.015 0.000 1.007 218 V CB 1.326 33.107 31.823 -0.070 0.000 1.045 218 V HN 1.240 nan 8.190 nan 0.000 0.432 219 S N 0.995 116.666 115.700 -0.049 0.000 2.652 219 S HA 0.374 4.829 4.470 -0.025 0.000 0.270 219 S C 1.304 175.856 174.600 -0.081 0.000 1.243 219 S CA 0.371 58.542 58.200 -0.047 0.000 0.999 219 S CB 1.275 64.454 63.200 -0.035 0.000 0.973 219 S HN 1.443 nan 8.310 nan 0.000 0.544 220 S N 1.069 116.733 115.700 -0.060 0.000 2.374 220 S HA -0.168 4.287 4.470 -0.025 0.000 0.227 220 S C 1.892 176.441 174.600 -0.084 0.000 1.037 220 S CA 1.755 59.917 58.200 -0.064 0.000 1.024 220 S CB -0.802 62.375 63.200 -0.038 0.000 0.861 220 S HN 0.837 nan 8.310 nan 0.000 0.456 221 E N 1.055 121.213 120.200 -0.070 0.000 2.150 221 E HA -0.161 4.173 4.350 -0.025 0.000 0.193 221 E C 2.044 178.580 176.600 -0.108 0.000 0.985 221 E CA 0.827 57.184 56.400 -0.071 0.000 0.814 221 E CB -0.775 28.898 29.700 -0.046 0.000 0.752 221 E HN 0.662 nan 8.360 nan 0.000 0.466 222 Q N 0.751 120.469 119.800 -0.136 0.000 2.030 222 Q HA -0.100 4.225 4.340 -0.025 0.000 0.204 222 Q C 2.488 178.255 176.000 -0.389 0.000 0.986 222 Q CA 1.894 57.578 55.803 -0.199 0.000 0.843 222 Q CB -0.112 28.520 28.738 -0.177 0.000 0.904 222 Q HN 0.166 nan 8.270 nan 0.000 0.420 223 V N 1.250 120.887 119.914 -0.461 0.000 2.407 223 V HA -0.259 3.845 4.120 -0.025 0.000 0.248 223 V C 2.245 178.124 176.094 -0.359 0.000 1.055 223 V CA 1.419 63.353 62.300 -0.609 0.000 1.049 223 V CB -0.561 31.046 31.823 -0.360 0.000 0.662 223 V HN 0.365 nan 8.190 nan 0.000 0.455 224 L N -0.312 120.793 121.223 -0.197 0.000 2.042 224 L HA -0.214 4.110 4.340 -0.025 0.000 0.210 224 L C 2.674 179.495 176.870 -0.080 0.000 1.076 224 L CA 1.710 56.491 54.840 -0.100 0.000 0.749 224 L CB -0.626 41.395 42.059 -0.065 0.000 0.893 224 L HN 0.335 nan 8.230 nan 0.000 0.432 225 K N -0.658 119.688 120.400 -0.090 0.000 2.147 225 K HA -0.153 4.152 4.320 -0.025 0.000 0.205 225 K C 2.062 178.632 176.600 -0.050 0.000 1.049 225 K CA 1.123 57.374 56.287 -0.060 0.000 0.936 225 K CB -0.221 32.243 32.500 -0.060 0.000 0.722 225 K HN 0.139 nan 8.250 nan 0.000 0.446 226 F N 1.655 121.345 119.950 -0.434 0.000 2.171 226 F HA -0.108 4.412 4.527 -0.013 0.000 0.300 226 F C 2.101 177.638 175.800 -0.439 0.000 1.090 226 F CA 1.105 58.651 58.000 -0.758 0.000 1.293 226 F CB -0.568 37.570 39.000 -1.436 0.000 1.013 226 F HN -0.053 nan 8.300 nan 0.000 0.486 227 R N 0.057 120.548 120.500 -0.015 0.000 2.339 227 R HA -0.047 4.278 4.340 -0.025 0.000 0.199 227 R C 1.576 177.937 176.300 0.101 0.000 1.018 227 R CA 0.466 56.675 56.100 0.182 0.000 1.036 227 R CB -0.146 30.243 30.300 0.149 0.000 0.899 227 R HN 0.258 nan 8.270 nan 0.000 0.473 228 K N -0.188 120.230 120.400 0.030 0.000 2.393 228 K HA 0.070 4.374 4.320 -0.025 0.000 0.193 228 K C 0.022 176.616 176.600 -0.011 0.000 1.026 228 K CA -0.064 56.224 56.287 0.001 0.000 1.064 228 K CB 0.331 32.816 32.500 -0.024 0.000 0.833 228 K HN -0.053 nan 8.250 nan 0.000 0.521 229 L N 1.487 122.714 121.223 0.007 0.000 2.472 229 L HA 0.085 4.410 4.340 -0.025 0.000 0.260 229 L C -0.085 176.764 176.870 -0.035 0.000 1.209 229 L CA 0.447 55.285 54.840 -0.003 0.000 0.817 229 L CB 0.455 42.557 42.059 0.071 0.000 1.106 229 L HN 0.077 nan 8.230 nan 0.000 0.479 230 N N 0.468 119.141 118.700 -0.044 0.000 2.272 230 N HA 0.296 5.021 4.740 -0.025 0.000 0.305 230 N C -0.084 175.415 175.510 -0.019 0.000 1.103 230 N CA -0.623 52.395 53.050 -0.054 0.000 0.791 230 N CB 1.509 39.998 38.487 0.003 0.000 1.356 230 N HN 0.330 nan 8.380 nan 0.000 0.486 231 F N 0.263 120.253 119.950 0.067 0.000 2.270 231 F HA -0.007 4.482 4.527 -0.063 0.000 0.295 231 F C 1.631 177.439 175.800 0.013 0.000 1.087 231 F CA 0.108 58.136 58.000 0.047 0.000 1.365 231 F CB -0.276 38.759 39.000 0.059 0.000 1.056 231 F HN 0.494 nan 8.300 nan 0.000 0.506 232 N N 1.058 119.877 118.700 0.197 0.000 2.415 232 N HA 0.130 4.855 4.740 -0.025 0.000 0.248 232 N C 0.390 175.931 175.510 0.051 0.000 1.271 232 N CA 0.371 53.480 53.050 0.099 0.000 0.913 232 N CB 0.933 39.471 38.487 0.086 0.000 1.129 232 N HN 0.128 nan 8.380 nan 0.000 0.444 233 G N -0.278 108.536 108.800 0.023 0.000 2.528 233 G HA2 0.121 4.066 3.960 -0.025 0.000 0.289 233 G HA3 0.121 4.066 3.960 -0.025 0.000 0.289 233 G C -0.415 174.487 174.900 0.003 0.000 1.192 233 G CA -0.596 44.505 45.100 0.002 0.000 0.921 233 G HN 0.789 nan 8.290 nan 0.000 0.512 234 E N -0.618 119.579 120.200 -0.005 0.000 2.414 234 E HA 0.342 4.677 4.350 -0.025 0.000 0.263 234 E C 1.309 177.906 176.600 -0.004 0.000 1.000 234 E CA 0.876 57.272 56.400 -0.006 0.000 0.914 234 E CB 0.076 29.769 29.700 -0.012 0.000 0.948 234 E HN 1.090 nan 8.360 nan 0.000 0.444 235 G N 3.306 112.105 108.800 -0.002 0.000 2.143 235 G HA2 -0.284 3.661 3.960 -0.025 0.000 0.249 235 G HA3 -0.284 3.661 3.960 -0.025 0.000 0.249 235 G C -0.101 174.800 174.900 0.002 0.000 0.981 235 G CA 0.458 45.558 45.100 -0.001 0.000 0.665 235 G HN 0.584 nan 8.290 nan 0.000 0.528 236 E N 0.173 120.377 120.200 0.007 0.000 2.249 236 E HA 0.480 4.815 4.350 -0.025 0.000 0.263 236 E C -2.506 174.105 176.600 0.020 0.000 0.950 236 E CA -2.217 54.190 56.400 0.012 0.000 0.827 236 E CB 1.272 30.981 29.700 0.014 0.000 1.220 236 E HN 0.078 nan 8.360 nan 0.000 0.411 237 P HA -0.042 nan 4.420 nan 0.000 0.264 237 P C -0.811 176.515 177.300 0.043 0.000 1.193 237 P CA 0.268 63.386 63.100 0.031 0.000 0.763 237 P CB 0.372 32.090 31.700 0.030 0.000 0.810 238 E N 2.575 122.801 120.200 0.042 0.000 2.366 238 E HA 0.011 4.346 4.350 -0.025 0.000 0.266 238 E C -0.250 176.393 176.600 0.072 0.000 1.015 238 E CA -0.081 56.349 56.400 0.049 0.000 0.906 238 E CB 0.351 30.072 29.700 0.035 0.000 0.979 238 E HN 0.401 nan 8.360 nan 0.000 0.443 239 E N 6.106 126.365 120.200 0.097 0.000 2.316 239 E HA 0.159 4.493 4.350 -0.025 0.000 0.254 239 E C -0.936 175.724 176.600 0.100 0.000 0.902 239 E CA -0.597 55.893 56.400 0.150 0.000 0.801 239 E CB 0.699 30.539 29.700 0.234 0.000 1.270 239 E HN 0.534 nan 8.360 nan 0.000 0.414 240 L N 4.157 125.409 121.223 0.049 0.000 2.559 240 L HA 0.045 4.370 4.340 -0.025 0.000 0.282 240 L C 0.966 177.670 176.870 -0.277 0.000 1.232 240 L CA 0.573 55.388 54.840 -0.041 0.000 0.885 240 L CB 0.312 42.392 42.059 0.035 0.000 1.131 240 L HN 0.647 nan 8.230 nan 0.000 0.498 241 M N 6.283 125.599 119.600 -0.474 0.000 2.775 241 M HA 0.328 4.792 4.480 -0.025 0.000 0.313 241 M C -0.743 175.347 176.300 -0.349 0.000 1.429 241 M CA -0.404 54.208 55.300 -1.146 0.000 1.494 241 M CB -0.057 32.112 32.600 -0.717 0.000 1.274 241 M HN 0.447 nan 8.290 nan 0.000 0.491 242 V N 1.034 120.785 119.914 -0.272 0.000 3.040 242 V HA 0.579 4.684 4.120 -0.025 0.000 0.312 242 V C -0.304 175.792 176.094 0.002 0.000 1.115 242 V CA -0.845 61.459 62.300 0.007 0.000 0.998 242 V CB 1.902 33.828 31.823 0.173 0.000 1.042 242 V HN 0.764 nan 8.190 nan 0.000 0.433 243 D N 2.401 122.804 120.400 0.004 0.000 2.697 243 D HA -0.158 4.467 4.640 -0.025 0.000 0.238 243 D C 0.215 176.282 176.300 -0.389 0.000 1.152 243 D CA 1.326 55.320 54.000 -0.010 0.000 0.666 243 D CB -0.885 39.898 40.800 -0.028 0.000 1.037 243 D HN 1.062 nan 8.370 nan 0.000 0.423 244 N N 0.339 118.760 118.700 -0.465 0.000 2.758 244 N HA 0.049 4.774 4.740 -0.025 0.000 0.293 244 N C -0.137 175.080 175.510 -0.489 0.000 1.273 244 N CA -0.590 51.792 53.050 -1.113 0.000 1.022 244 N CB -0.404 37.695 38.487 -0.647 0.000 1.334 244 N HN 0.453 nan 8.380 nan 0.000 0.519 245 W N -0.378 120.781 121.300 -0.234 0.000 2.702 245 W HA 0.538 5.182 4.660 -0.026 0.000 0.331 245 W C -0.641 175.992 176.519 0.189 0.000 1.049 245 W CA -1.088 56.301 57.345 0.073 0.000 1.230 245 W CB 0.734 30.227 29.460 0.056 0.000 1.408 245 W HN -0.125 nan 8.180 nan 0.000 0.492 246 R N 4.330 125.070 120.500 0.400 0.000 2.349 246 R HA 0.415 4.740 4.340 -0.025 0.000 0.299 246 R C -2.113 174.348 176.300 0.267 0.000 1.027 246 R CA -1.422 54.789 56.100 0.184 0.000 0.958 246 R CB 1.337 31.731 30.300 0.158 0.000 1.047 246 R HN 0.164 nan 8.270 nan 0.000 0.468 247 P HA 0.080 nan 4.420 nan 0.000 0.274 247 P C -1.014 176.323 177.300 0.062 0.000 1.246 247 P CA -0.361 62.876 63.100 0.228 0.000 0.795 247 P CB 0.627 32.412 31.700 0.142 0.000 1.006 248 A N 2.018 124.860 122.820 0.038 0.000 2.540 248 A HA 0.111 4.416 4.320 -0.025 0.000 0.239 248 A C 0.426 177.984 177.584 -0.045 0.000 1.061 248 A CA 0.255 52.269 52.037 -0.038 0.000 0.758 248 A CB -0.469 18.504 19.000 -0.044 0.000 0.991 248 A HN 0.429 nan 8.150 nan 0.000 0.502 249 Q N 0.992 120.755 119.800 -0.061 0.000 2.248 249 Q HA 0.461 4.786 4.340 -0.025 0.000 0.263 249 Q C -2.518 173.451 176.000 -0.052 0.000 1.007 249 Q CA -2.124 53.651 55.803 -0.046 0.000 0.877 249 Q CB 0.347 29.070 28.738 -0.025 0.000 1.315 249 Q HN 0.478 nan 8.270 nan 0.000 0.454 250 P HA -0.055 nan 4.420 nan 0.000 0.264 250 P C 0.496 177.772 177.300 -0.041 0.000 1.183 250 P CA -0.023 63.053 63.100 -0.040 0.000 0.763 250 P CB 0.478 32.161 31.700 -0.028 0.000 0.807 251 L N 3.768 124.958 121.223 -0.056 0.000 2.109 251 L HA -0.006 4.319 4.340 -0.025 0.000 0.207 251 L C 0.496 177.356 176.870 -0.018 0.000 1.086 251 L CA 1.285 56.088 54.840 -0.062 0.000 0.760 251 L CB -0.875 41.132 42.059 -0.088 0.000 0.910 251 L HN 0.367 nan 8.230 nan 0.000 0.437 252 K N 1.246 121.637 120.400 -0.015 0.000 3.419 252 K HA -0.319 3.986 4.320 -0.025 0.000 0.272 252 K C 0.419 177.024 176.600 0.010 0.000 0.973 252 K CA 0.737 57.024 56.287 0.000 0.000 0.749 252 K CB -2.160 30.346 32.500 0.010 0.000 1.403 252 K HN 0.697 nan 8.250 nan 0.000 0.456 253 N N -0.428 118.274 118.700 0.003 0.000 2.778 253 N HA -0.232 4.492 4.740 -0.025 0.000 0.249 253 N C -0.335 175.190 175.510 0.025 0.000 1.069 253 N CA 1.107 54.164 53.050 0.011 0.000 0.831 253 N CB -0.095 38.401 38.487 0.015 0.000 1.142 253 N HN 0.446 nan 8.380 nan 0.000 0.573 254 R N 0.949 121.467 120.500 0.031 0.000 2.615 254 R HA 0.138 4.463 4.340 -0.025 0.000 0.270 254 R C 0.365 176.692 176.300 0.045 0.000 1.081 254 R CA 0.065 56.201 56.100 0.061 0.000 1.154 254 R CB 0.729 31.090 30.300 0.102 0.000 1.063 254 R HN 0.286 nan 8.270 nan 0.000 0.519 255 Q N 2.166 122.006 119.800 0.067 0.000 2.312 255 Q HA 0.383 4.708 4.340 -0.025 0.000 0.263 255 Q C -1.159 174.892 176.000 0.086 0.000 0.995 255 Q CA -0.544 55.291 55.803 0.054 0.000 0.853 255 Q CB 1.297 30.064 28.738 0.048 0.000 1.300 255 Q HN 0.519 nan 8.270 nan 0.000 0.448 256 I N 3.699 124.302 120.570 0.054 0.000 2.331 256 I HA 0.340 4.495 4.170 -0.025 0.000 0.292 256 I C -0.102 176.086 176.117 0.119 0.000 0.998 256 I CA -0.617 60.741 61.300 0.097 0.000 1.267 256 I CB 1.192 39.187 38.000 -0.008 0.000 1.386 256 I HN 0.569 nan 8.210 nan 0.000 0.476 257 K N 4.935 125.433 120.400 0.163 0.000 2.156 257 K HA 0.827 5.132 4.320 -0.025 0.000 0.250 257 K C -0.777 175.887 176.600 0.106 0.000 0.955 257 K CA -0.800 55.539 56.287 0.086 0.000 0.855 257 K CB 2.394 34.920 32.500 0.044 0.000 1.101 257 K HN 0.644 nan 8.250 nan 0.000 0.434 258 A N 0.504 123.283 122.820 -0.067 0.000 2.350 258 A HA 0.315 4.620 4.320 -0.025 0.000 0.324 258 A C 0.519 177.814 177.584 -0.482 0.000 1.118 258 A CA -0.618 51.238 52.037 -0.301 0.000 0.783 258 A CB 1.193 19.888 19.000 -0.509 0.000 1.236 258 A HN 0.744 nan 8.150 nan 0.000 0.457 259 S N 0.600 115.945 115.700 -0.592 0.000 2.575 259 S HA 0.378 4.832 4.470 -0.025 0.000 0.215 259 S C 0.190 174.707 174.600 -0.138 0.000 0.966 259 S CA 0.369 58.227 58.200 -0.569 0.000 0.911 259 S CB -0.807 61.730 63.200 -1.105 0.000 0.780 259 S HN 1.252 nan 8.310 nan 0.000 0.514 260 F N 0.000 119.871 119.950 -0.132 0.000 2.286 260 F HA 0.000 4.511 4.527 -0.026 0.000 0.279 260 F CA 0.000 58.053 58.000 0.088 0.000 1.383 260 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574