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 3cyu_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 RQIKASFK 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 0.000 175.384 175.328 0.094 0.000 0.993 4 H CA 0.000 56.098 56.048 0.084 0.000 1.023 4 H CB 0.000 29.915 29.762 0.254 0.000 1.292 5 W N 2.831 124.269 121.300 0.230 0.000 2.086 5 W HA 0.581 5.231 4.660 -0.017 0.000 0.355 5 W C 0.078 176.661 176.519 0.106 0.000 1.313 5 W CA 0.160 57.579 57.345 0.123 0.000 1.358 5 W CB -0.140 29.227 29.460 -0.155 0.000 1.166 5 W HN 0.609 nan 8.180 nan 0.000 0.630 6 G N -0.099 108.868 108.800 0.278 0.000 2.588 6 G HA2 0.374 4.324 3.960 -0.016 0.000 0.281 6 G HA3 0.374 4.324 3.960 -0.016 0.000 0.281 6 G C -1.953 172.946 174.900 -0.002 0.000 1.223 6 G CA -0.725 44.344 45.100 -0.051 0.000 0.871 6 G HN 0.439 nan 8.290 nan 0.000 0.492 7 Y N 0.771 121.059 120.300 -0.021 0.000 2.682 7 Y HA 0.472 5.015 4.550 -0.011 0.000 0.251 7 Y C 1.482 177.312 175.900 -0.118 0.000 1.172 7 Y CA -0.163 57.922 58.100 -0.025 0.000 1.186 7 Y CB 1.034 39.464 38.460 -0.049 0.000 1.216 7 Y HN 0.666 nan 8.280 nan 0.000 0.540 8 G N 0.383 109.170 108.800 -0.021 0.000 2.547 8 G HA2 0.170 4.120 3.960 -0.016 0.000 0.291 8 G HA3 0.170 4.120 3.960 -0.016 0.000 0.291 8 G C 0.734 175.594 174.900 -0.067 0.000 1.211 8 G CA -0.566 44.513 45.100 -0.036 0.000 0.950 8 G HN 0.060 nan 8.290 nan 0.000 0.504 9 K N -0.325 119.993 120.400 -0.136 0.000 2.283 9 K HA -0.079 4.232 4.320 -0.016 0.000 0.202 9 K C 1.246 177.673 176.600 -0.289 0.000 1.048 9 K CA 1.176 57.322 56.287 -0.234 0.000 0.948 9 K CB -0.156 32.127 32.500 -0.362 0.000 0.742 9 K HN 0.596 nan 8.250 nan 0.000 0.458 10 H N 0.716 119.737 119.070 -0.081 0.000 2.622 10 H HA 0.116 4.663 4.556 -0.016 0.000 0.269 10 H C 0.505 175.473 175.328 -0.601 0.000 0.977 10 H CA 0.650 56.516 56.048 -0.304 0.000 1.179 10 H CB 0.360 30.025 29.762 -0.161 0.000 1.458 10 H HN 0.424 nan 8.280 nan 0.000 0.531 11 N N -0.298 118.281 118.700 -0.201 0.000 2.142 11 N HA 0.059 4.790 4.740 -0.016 0.000 0.233 11 N C 0.813 176.436 175.510 0.189 0.000 1.335 11 N CA 0.077 53.106 53.050 -0.035 0.000 0.837 11 N CB -0.101 38.420 38.487 0.056 0.000 1.238 11 N HN 0.041 nan 8.380 nan 0.000 0.501 12 G N 1.359 110.200 108.800 0.068 0.000 2.588 12 G HA2 0.315 4.266 3.960 -0.016 0.000 0.278 12 G HA3 0.315 4.266 3.960 -0.016 0.000 0.278 12 G C -1.462 172.997 174.900 -0.735 0.000 1.307 12 G CA -1.126 43.891 45.100 -0.139 0.000 1.016 12 G HN -0.088 nan 8.290 nan 0.000 0.503 13 P HA -0.158 nan 4.420 nan 0.000 0.218 13 P C 1.555 178.366 177.300 -0.815 0.000 1.152 13 P CA 1.226 63.247 63.100 -1.798 0.000 0.857 13 P CB 0.237 31.265 31.700 -1.120 0.000 0.787 14 E N -2.042 117.886 120.200 -0.455 0.000 2.418 14 E HA -0.138 4.203 4.350 -0.016 0.000 0.197 14 E C 1.570 178.072 176.600 -0.164 0.000 1.026 14 E CA 0.900 57.136 56.400 -0.273 0.000 0.862 14 E CB -0.460 29.070 29.700 -0.284 0.000 0.799 14 E HN 0.568 nan 8.360 nan 0.000 0.518 15 H N -2.052 116.986 119.070 -0.054 0.000 2.639 15 H HA 0.008 4.554 4.556 -0.016 0.000 0.267 15 H C 1.404 176.853 175.328 0.201 0.000 0.958 15 H CA -0.060 56.044 56.048 0.094 0.000 1.221 15 H CB 0.166 29.988 29.762 0.099 0.000 1.446 15 H HN 0.196 nan 8.280 nan 0.000 0.512 16 W N 2.063 123.476 121.300 0.189 0.000 2.325 16 W HA -0.193 4.456 4.660 -0.018 0.000 0.299 16 W C 2.475 179.084 176.519 0.151 0.000 1.215 16 W CA 1.555 58.995 57.345 0.158 0.000 1.244 16 W CB -1.370 28.109 29.460 0.032 0.000 1.140 16 W HN 0.583 nan 8.180 nan 0.000 0.523 17 H N -0.687 118.555 119.070 0.287 0.000 2.457 17 H HA -0.071 4.475 4.556 -0.016 0.000 0.297 17 H C 1.891 177.284 175.328 0.108 0.000 1.092 17 H CA 1.981 58.131 56.048 0.170 0.000 1.309 17 H CB -0.662 29.152 29.762 0.086 0.000 1.382 17 H HN 0.049 nan 8.280 nan 0.000 0.535 18 K N -0.045 120.008 120.400 -0.578 0.000 2.057 18 K HA -0.125 4.186 4.320 -0.016 0.000 0.207 18 K C 1.284 177.749 176.600 -0.226 0.000 1.049 18 K CA 1.589 57.636 56.287 -0.400 0.000 0.931 18 K CB 0.076 32.385 32.500 -0.320 0.000 0.714 18 K HN 0.347 nan 8.250 nan 0.000 0.440 19 D N -1.010 119.251 120.400 -0.231 0.000 2.327 19 D HA 0.041 4.672 4.640 -0.016 0.000 0.205 19 D C -0.380 175.395 176.300 -0.874 0.000 0.989 19 D CA 0.651 54.324 54.000 -0.546 0.000 0.873 19 D CB 0.442 40.846 40.800 -0.660 0.000 0.955 19 D HN 0.003 nan 8.370 nan 0.000 0.515 20 F N 0.757 120.673 119.950 -0.057 0.000 2.660 20 F HA 0.271 4.789 4.527 -0.015 0.000 0.352 20 F C -1.605 174.205 175.800 0.016 0.000 1.257 20 F CA -1.895 56.074 58.000 -0.052 0.000 1.200 20 F CB 1.741 40.671 39.000 -0.116 0.000 1.473 20 F HN -0.208 nan 8.300 nan 0.000 0.561 21 P HA -0.245 nan 4.420 nan 0.000 0.218 21 P C 1.797 179.175 177.300 0.129 0.000 1.146 21 P CA 1.428 64.599 63.100 0.118 0.000 0.820 21 P CB 0.684 32.418 31.700 0.056 0.000 0.778 22 I N -0.808 119.835 120.570 0.123 0.000 3.083 22 I HA -0.148 4.013 4.170 -0.016 0.000 0.273 22 I C 2.046 178.229 176.117 0.110 0.000 1.297 22 I CA 0.550 61.909 61.300 0.099 0.000 1.452 22 I CB -0.244 37.804 38.000 0.081 0.000 1.078 22 I HN -0.128 nan 8.210 nan 0.000 0.484 23 A N 0.462 123.376 122.820 0.158 0.000 2.024 23 A HA -0.196 4.115 4.320 -0.016 0.000 0.220 23 A C 1.960 179.610 177.584 0.111 0.000 1.164 23 A CA 1.346 53.484 52.037 0.169 0.000 0.643 23 A CB -0.295 18.869 19.000 0.272 0.000 0.806 23 A HN 0.457 nan 8.150 nan 0.000 0.451 24 K N 0.018 120.471 120.400 0.089 0.000 2.576 24 K HA 0.237 4.548 4.320 -0.016 0.000 0.209 24 K C 0.892 177.515 176.600 0.039 0.000 1.049 24 K CA 0.043 56.352 56.287 0.037 0.000 1.140 24 K CB 0.487 32.990 32.500 0.005 0.000 0.871 24 K HN 0.400 nan 8.250 nan 0.000 0.479 25 G N 0.834 109.668 108.800 0.056 0.000 2.631 25 G HA2 -0.051 3.900 3.960 -0.016 0.000 0.271 25 G HA3 -0.051 3.900 3.960 -0.016 0.000 0.271 25 G C 0.537 175.467 174.900 0.049 0.000 1.302 25 G CA -0.328 44.803 45.100 0.053 0.000 1.002 25 G HN 0.126 nan 8.290 nan 0.000 0.519 26 E N -0.435 119.796 120.200 0.052 0.000 2.478 26 E HA 0.026 4.367 4.350 -0.016 0.000 0.194 26 E C 0.984 177.629 176.600 0.075 0.000 1.045 26 E CA 0.375 56.806 56.400 0.053 0.000 0.868 26 E CB 0.418 30.146 29.700 0.046 0.000 0.885 26 E HN 0.408 nan 8.360 nan 0.000 0.505 27 R N 1.067 121.624 120.500 0.094 0.000 2.718 27 R HA 0.203 4.533 4.340 -0.016 0.000 0.307 27 R C -0.176 176.224 176.300 0.167 0.000 1.244 27 R CA -0.226 55.959 56.100 0.141 0.000 1.348 27 R CB 0.858 31.241 30.300 0.138 0.000 1.304 27 R HN -0.065 nan 8.270 nan 0.000 0.663 28 Q N 0.647 120.530 119.800 0.138 0.000 2.260 28 Q HA 0.423 4.754 4.340 -0.016 0.000 0.242 28 Q C -0.124 175.969 176.000 0.156 0.000 0.932 28 Q CA 0.076 55.960 55.803 0.136 0.000 0.891 28 Q CB 2.125 30.917 28.738 0.090 0.000 1.222 28 Q HN 0.116 nan 8.270 nan 0.000 0.453 29 S N 1.685 117.468 115.700 0.139 0.000 2.599 29 S HA 0.647 5.108 4.470 -0.016 0.000 0.287 29 S C -2.380 172.187 174.600 -0.054 0.000 1.105 29 S CA -1.093 57.127 58.200 0.034 0.000 0.899 29 S CB 2.190 65.412 63.200 0.037 0.000 1.100 29 S HN 0.448 nan 8.310 nan 0.000 0.482 30 P HA 0.497 nan 4.420 nan 0.000 0.289 30 P C -0.960 176.140 177.300 -0.334 0.000 1.299 30 P CA -0.382 62.342 63.100 -0.628 0.000 0.766 30 P CB 0.509 31.663 31.700 -0.911 0.000 1.226 31 V N -4.624 115.075 119.914 -0.359 0.000 3.159 31 V HA 0.545 4.656 4.120 -0.016 0.000 0.308 31 V C -1.008 174.995 176.094 -0.150 0.000 1.190 31 V CA -1.077 61.082 62.300 -0.236 0.000 1.037 31 V CB 1.477 33.066 31.823 -0.390 0.000 1.060 31 V HN 0.456 nan 8.190 nan 0.000 0.437 32 D N 1.020 121.339 120.400 -0.135 0.000 2.256 32 D HA 0.490 5.120 4.640 -0.016 0.000 0.250 32 D C -0.417 175.785 176.300 -0.164 0.000 1.093 32 D CA -0.180 53.756 54.000 -0.106 0.000 0.882 32 D CB 1.081 41.827 40.800 -0.090 0.000 1.185 32 D HN 0.671 nan 8.370 nan 0.000 0.437 33 I N 3.176 123.629 120.570 -0.194 0.000 2.306 33 I HA 0.145 4.305 4.170 -0.016 0.000 0.288 33 I C -0.163 175.776 176.117 -0.296 0.000 1.036 33 I CA -0.648 60.450 61.300 -0.338 0.000 1.221 33 I CB 1.114 38.737 38.000 -0.629 0.000 1.385 33 I HN 0.345 nan 8.210 nan 0.000 0.472 34 D N 5.214 125.491 120.400 -0.204 0.000 2.411 34 D HA 0.039 4.669 4.640 -0.016 0.000 0.225 34 D C 1.470 177.725 176.300 -0.076 0.000 1.156 34 D CA -0.260 53.677 54.000 -0.105 0.000 0.874 34 D CB 1.186 41.955 40.800 -0.052 0.000 1.034 34 D HN 0.655 nan 8.370 nan 0.000 0.502 35 T N 1.170 115.702 114.554 -0.036 0.000 2.946 35 T HA -0.247 4.093 4.350 -0.016 0.000 0.271 35 T C 1.633 176.419 174.700 0.144 0.000 1.104 35 T CA 1.210 63.364 62.100 0.091 0.000 1.114 35 T CB -0.295 68.692 68.868 0.198 0.000 0.867 35 T HN 0.455 nan 8.240 nan 0.000 0.513 36 H N 1.705 120.781 119.070 0.011 0.000 2.482 36 H HA 0.098 4.644 4.556 -0.016 0.000 0.286 36 H C 2.294 177.626 175.328 0.006 0.000 1.017 36 H CA 1.737 57.792 56.048 0.012 0.000 1.322 36 H CB -0.161 29.602 29.762 0.002 0.000 1.426 36 H HN 0.591 nan 8.280 nan 0.000 0.546 37 T N -3.200 111.319 114.554 -0.058 0.000 3.014 37 T HA 0.362 4.703 4.350 -0.016 0.000 0.250 37 T C 1.108 175.773 174.700 -0.058 0.000 1.060 37 T CA 0.113 62.146 62.100 -0.112 0.000 1.040 37 T CB -0.188 68.636 68.868 -0.073 0.000 0.971 37 T HN 0.330 nan 8.240 nan 0.000 0.497 38 A N 2.262 125.071 122.820 -0.019 0.000 2.671 38 A HA 0.463 4.774 4.320 -0.016 0.000 0.306 38 A C 0.253 177.873 177.584 0.061 0.000 1.473 38 A CA -0.581 51.478 52.037 0.036 0.000 1.155 38 A CB -0.196 18.827 19.000 0.037 0.000 1.123 38 A HN 0.444 nan 8.150 nan 0.000 0.545 39 K N 1.085 121.497 120.400 0.022 0.000 2.098 39 K HA 0.206 4.517 4.320 -0.016 0.000 0.257 39 K C -0.371 176.234 176.600 0.007 0.000 0.999 39 K CA -0.483 55.809 56.287 0.008 0.000 0.924 39 K CB 1.156 33.652 32.500 -0.008 0.000 1.028 39 K HN 0.698 nan 8.250 nan 0.000 0.466 40 Y N 1.563 121.775 120.300 -0.146 0.000 2.620 40 Y HA -0.097 4.444 4.550 -0.016 0.000 0.330 40 Y C -0.154 175.685 175.900 -0.101 0.000 1.186 40 Y CA 0.222 58.214 58.100 -0.180 0.000 1.467 40 Y CB 0.570 38.920 38.460 -0.183 0.000 1.262 40 Y HN 0.459 nan 8.280 nan 0.000 0.550 41 D N 8.907 128.917 120.400 -0.649 0.000 2.453 41 D HA 0.235 4.865 4.640 -0.016 0.000 0.238 41 D C -1.986 173.800 176.300 -0.857 0.000 1.088 41 D CA -2.567 51.092 54.000 -0.567 0.000 0.854 41 D CB 1.628 42.280 40.800 -0.245 0.000 1.076 41 D HN 0.393 nan 8.370 nan 0.000 0.533 42 P HA -0.092 nan 4.420 nan 0.000 0.234 42 P C 0.831 177.991 177.300 -0.234 0.000 1.167 42 P CA 0.507 63.268 63.100 -0.565 0.000 0.763 42 P CB 0.251 31.792 31.700 -0.266 0.000 0.835 43 S N -1.288 114.292 115.700 -0.200 0.000 2.524 43 S HA 0.081 4.541 4.470 -0.016 0.000 0.216 43 S C 0.942 175.505 174.600 -0.062 0.000 0.987 43 S CA -0.321 57.821 58.200 -0.097 0.000 0.909 43 S CB -0.942 62.215 63.200 -0.073 0.000 0.781 43 S HN 0.041 nan 8.310 nan 0.000 0.521 44 L N 2.421 123.597 121.223 -0.078 0.000 2.462 44 L HA 0.278 4.609 4.340 -0.016 0.000 0.272 44 L C 0.147 177.037 176.870 0.032 0.000 1.166 44 L CA -0.378 54.464 54.840 0.004 0.000 0.880 44 L CB 0.394 42.468 42.059 0.025 0.000 1.142 44 L HN 0.045 nan 8.230 nan 0.000 0.473 45 K N 4.380 124.811 120.400 0.051 0.000 2.107 45 K HA 0.321 4.631 4.320 -0.016 0.000 0.251 45 K C -2.254 174.392 176.600 0.077 0.000 1.012 45 K CA -1.515 54.798 56.287 0.043 0.000 0.920 45 K CB 0.013 32.524 32.500 0.019 0.000 1.033 45 K HN 0.214 nan 8.250 nan 0.000 0.478 46 P HA -0.034 nan 4.420 nan 0.000 0.265 46 P C -0.793 176.533 177.300 0.043 0.000 1.193 46 P CA -0.323 62.815 63.100 0.062 0.000 0.765 46 P CB 0.397 32.111 31.700 0.025 0.000 0.823 47 L N 3.064 124.328 121.223 0.068 0.000 2.380 47 L HA 0.375 4.706 4.340 -0.016 0.000 0.273 47 L C 0.155 176.969 176.870 -0.093 0.000 1.138 47 L CA 0.509 55.316 54.840 -0.055 0.000 0.832 47 L CB 0.652 42.650 42.059 -0.101 0.000 1.124 47 L HN 0.247 nan 8.230 nan 0.000 0.454 48 S N 4.305 119.919 115.700 -0.144 0.000 2.640 48 S HA 0.639 5.100 4.470 -0.016 0.000 0.320 48 S C -1.128 173.340 174.600 -0.219 0.000 1.097 48 S CA -0.662 57.450 58.200 -0.147 0.000 1.092 48 S CB 0.730 63.865 63.200 -0.109 0.000 0.988 48 S HN 0.411 nan 8.310 nan 0.000 0.470 49 V N 4.820 124.574 119.914 -0.267 0.000 2.313 49 V HA 0.513 4.623 4.120 -0.016 0.000 0.278 49 V C 0.189 176.037 176.094 -0.409 0.000 1.017 49 V CA -0.629 61.404 62.300 -0.444 0.000 0.823 49 V CB 1.145 32.627 31.823 -0.567 0.000 1.010 49 V HN 0.829 nan 8.190 nan 0.000 0.443 50 S N 4.792 120.316 115.700 -0.294 0.000 2.528 50 S HA 0.483 4.944 4.470 -0.016 0.000 0.303 50 S C -0.001 174.658 174.600 0.098 0.000 1.123 50 S CA -0.460 57.674 58.200 -0.110 0.000 1.138 50 S CB 0.162 63.335 63.200 -0.045 0.000 0.984 50 S HN 0.697 nan 8.310 nan 0.000 0.474 51 Y N 1.947 122.227 120.300 -0.033 0.000 2.555 51 Y HA 0.094 4.633 4.550 -0.018 0.000 0.259 51 Y C 1.698 177.592 175.900 -0.010 0.000 1.179 51 Y CA -0.606 57.477 58.100 -0.027 0.000 1.230 51 Y CB 0.425 38.866 38.460 -0.031 0.000 1.146 51 Y HN 0.566 nan 8.280 nan 0.000 0.526 52 D N 0.826 121.305 120.400 0.132 0.000 2.116 52 D HA -0.202 4.429 4.640 -0.016 0.000 0.193 52 D C 1.564 177.907 176.300 0.071 0.000 0.998 52 D CA 1.592 55.637 54.000 0.075 0.000 0.836 52 D CB 0.261 41.085 40.800 0.040 0.000 0.951 52 D HN 0.119 nan 8.370 nan 0.000 0.449 53 Q N -0.030 119.814 119.800 0.074 0.000 2.212 53 Q HA 0.344 4.674 4.340 -0.016 0.000 0.213 53 Q C -0.331 175.722 176.000 0.088 0.000 0.874 53 Q CA -0.101 55.742 55.803 0.067 0.000 0.965 53 Q CB 0.356 29.126 28.738 0.053 0.000 1.074 53 Q HN 0.324 nan 8.270 nan 0.000 0.473 54 A N 0.970 123.851 122.820 0.102 0.000 2.540 54 A HA 0.226 4.536 4.320 -0.016 0.000 0.239 54 A C 0.099 177.826 177.584 0.238 0.000 1.061 54 A CA 0.500 52.623 52.037 0.144 0.000 0.758 54 A CB 0.239 19.296 19.000 0.095 0.000 0.991 54 A HN 0.118 nan 8.150 nan 0.000 0.502 55 T N 2.684 117.438 114.554 0.332 0.000 3.064 55 T HA 0.408 4.748 4.350 -0.016 0.000 0.367 55 T C 0.217 175.031 174.700 0.191 0.000 1.202 55 T CA -0.043 62.190 62.100 0.221 0.000 1.133 55 T CB 0.297 69.248 68.868 0.138 0.000 1.074 55 T HN 0.936 nan 8.240 nan 0.000 0.519 56 S N 3.069 118.752 115.700 -0.028 0.000 2.576 56 S HA 0.471 4.932 4.470 -0.016 0.000 0.276 56 S C 0.929 175.393 174.600 -0.226 0.000 1.339 56 S CA -0.747 57.154 58.200 -0.497 0.000 1.039 56 S CB 0.873 63.753 63.200 -0.534 0.000 0.902 56 S HN 0.560 nan 8.310 nan 0.000 0.516 57 L N 1.005 122.093 121.223 -0.226 0.000 2.519 57 L HA 0.402 4.732 4.340 -0.016 0.000 0.194 57 L C 1.113 177.953 176.870 -0.051 0.000 1.072 57 L CA -0.045 54.739 54.840 -0.093 0.000 0.845 57 L CB -0.020 42.004 42.059 -0.058 0.000 1.138 57 L HN 0.884 nan 8.230 nan 0.000 0.487 58 R N -0.429 120.031 120.500 -0.067 0.000 2.747 58 R HA 0.593 4.923 4.340 -0.016 0.000 0.272 58 R C -1.617 174.627 176.300 -0.093 0.000 1.032 58 R CA -0.752 55.336 56.100 -0.019 0.000 0.896 58 R CB 2.039 32.314 30.300 -0.042 0.000 1.253 58 R HN -0.050 nan 8.270 nan 0.000 0.461 59 I N 2.082 122.557 120.570 -0.159 0.000 2.582 59 I HA 0.544 4.704 4.170 -0.016 0.000 0.292 59 I C -1.563 174.443 176.117 -0.185 0.000 1.066 59 I CA -1.285 59.842 61.300 -0.288 0.000 1.053 59 I CB 2.031 39.628 38.000 -0.672 0.000 1.241 59 I HN 0.635 nan 8.210 nan 0.000 0.421 60 L N 4.852 126.013 121.223 -0.103 0.000 2.469 60 L HA 0.617 4.948 4.340 -0.016 0.000 0.256 60 L C -1.713 175.165 176.870 0.014 0.000 1.006 60 L CA -0.703 54.102 54.840 -0.058 0.000 0.832 60 L CB 1.333 43.366 42.059 -0.044 0.000 1.421 60 L HN 0.601 nan 8.230 nan 0.000 0.410 61 N N 1.508 120.210 118.700 0.003 0.000 2.469 61 N HA 0.208 4.939 4.740 -0.016 0.000 0.253 61 N C -0.080 175.438 175.510 0.013 0.000 0.970 61 N CA -0.141 52.935 53.050 0.042 0.000 0.940 61 N CB 0.836 39.328 38.487 0.009 0.000 1.128 61 N HN 0.791 nan 8.380 nan 0.000 0.503 62 N N 2.765 121.482 118.700 0.029 0.000 2.268 62 N HA 0.159 4.890 4.740 -0.016 0.000 0.204 62 N C 1.053 176.464 175.510 -0.166 0.000 1.124 62 N CA 0.306 53.346 53.050 -0.017 0.000 0.838 62 N CB 0.185 38.709 38.487 0.062 0.000 0.994 62 N HN 0.638 nan 8.380 nan 0.000 0.489 63 G N -0.371 108.350 108.800 -0.131 0.000 2.199 63 G HA2 -0.316 3.635 3.960 -0.016 0.000 0.254 63 G HA3 -0.316 3.635 3.960 -0.016 0.000 0.254 63 G C 0.651 175.400 174.900 -0.251 0.000 0.982 63 G CA 0.618 45.578 45.100 -0.232 0.000 0.632 63 G HN 0.548 nan 8.290 nan 0.000 0.529 64 H N -0.610 118.542 119.070 0.138 0.000 2.800 64 H HA 0.652 5.198 4.556 -0.017 0.000 0.257 64 H C 1.325 176.802 175.328 0.249 0.000 0.967 64 H CA 1.461 57.653 56.048 0.239 0.000 1.192 64 H CB 0.929 30.772 29.762 0.135 0.000 1.441 64 H HN 1.190 nan 8.280 nan 0.000 0.461 65 A N 0.664 123.631 122.820 0.246 0.000 2.552 65 A HA 0.438 4.748 4.320 -0.016 0.000 0.308 65 A C -1.858 175.864 177.584 0.230 0.000 1.114 65 A CA -0.622 51.519 52.037 0.173 0.000 0.610 65 A CB 0.119 19.131 19.000 0.021 0.000 1.402 65 A HN 0.091 nan 8.150 nan 0.000 0.563 66 F N 0.234 120.316 119.950 0.220 0.000 2.520 66 F HA 0.865 5.379 4.527 -0.021 0.000 0.322 66 F C -0.717 175.134 175.800 0.085 0.000 1.103 66 F CA -1.317 56.723 58.000 0.066 0.000 0.926 66 F CB 1.270 40.229 39.000 -0.068 0.000 1.154 66 F HN 0.300 nan 8.300 nan 0.000 0.453 67 N N 1.967 120.769 118.700 0.169 0.000 2.362 67 N HA 0.545 5.275 4.740 -0.016 0.000 0.298 67 N C -1.432 174.030 175.510 -0.080 0.000 1.048 67 N CA -0.712 52.368 53.050 0.049 0.000 0.858 67 N CB 2.441 40.942 38.487 0.023 0.000 1.218 67 N HN 0.558 nan 8.380 nan 0.000 0.488 68 V N 2.024 121.738 119.914 -0.334 0.000 2.328 68 V HA 0.237 4.348 4.120 -0.016 0.000 0.278 68 V C 0.196 176.045 176.094 -0.408 0.000 1.021 68 V CA -0.610 61.362 62.300 -0.545 0.000 0.838 68 V CB 0.661 31.782 31.823 -1.171 0.000 0.999 68 V HN 0.535 nan 8.190 nan 0.000 0.447 69 E N 3.864 123.897 120.200 -0.278 0.000 2.313 69 E HA 0.550 4.891 4.350 -0.016 0.000 0.272 69 E C -1.288 175.150 176.600 -0.271 0.000 1.038 69 E CA -0.245 56.071 56.400 -0.139 0.000 0.863 69 E CB 1.496 31.147 29.700 -0.082 0.000 1.060 69 E HN 0.477 nan 8.360 nan 0.000 0.402 70 F N 0.448 120.391 119.950 -0.012 0.000 2.579 70 F HA 0.159 4.675 4.527 -0.018 0.000 0.324 70 F C 0.326 176.152 175.800 0.043 0.000 1.058 70 F CA -0.989 57.026 58.000 0.024 0.000 0.944 70 F CB 1.301 40.315 39.000 0.024 0.000 1.245 70 F HN 0.260 nan 8.300 nan 0.000 0.477 71 D N 1.916 122.460 120.400 0.240 0.000 2.352 71 D HA 0.063 4.693 4.640 -0.016 0.000 0.245 71 D C -0.282 176.140 176.300 0.204 0.000 1.224 71 D CA -0.038 54.065 54.000 0.172 0.000 0.879 71 D CB 0.591 41.465 40.800 0.123 0.000 1.057 71 D HN 0.565 nan 8.370 nan 0.000 0.491 72 D N 1.320 121.859 120.400 0.232 0.000 2.587 72 D HA -0.052 4.578 4.640 -0.016 0.000 0.233 72 D C 1.072 177.539 176.300 0.278 0.000 1.213 72 D CA -0.292 53.873 54.000 0.275 0.000 0.827 72 D CB -0.104 40.986 40.800 0.484 0.000 1.006 72 D HN 0.182 nan 8.370 nan 0.000 0.490 73 S N -1.040 114.774 115.700 0.190 0.000 2.461 73 S HA -0.030 4.430 4.470 -0.016 0.000 0.228 73 S C 0.804 175.479 174.600 0.125 0.000 1.005 73 S CA 0.250 58.548 58.200 0.163 0.000 0.942 73 S CB -0.100 63.169 63.200 0.115 0.000 0.776 73 S HN 0.333 nan 8.310 nan 0.000 0.514 74 Q N -0.076 119.779 119.800 0.093 0.000 2.605 74 Q HA 0.394 4.724 4.340 -0.016 0.000 0.296 74 Q C -1.691 174.317 176.000 0.013 0.000 1.056 74 Q CA -0.892 54.941 55.803 0.050 0.000 0.778 74 Q CB 0.998 29.763 28.738 0.045 0.000 1.497 74 Q HN 0.028 nan 8.270 nan 0.000 0.443 75 D N 1.252 121.646 120.400 -0.010 0.000 3.032 75 D HA 0.012 4.642 4.640 -0.016 0.000 0.241 75 D C 0.539 176.839 176.300 -0.001 0.000 1.196 75 D CA 0.262 54.243 54.000 -0.033 0.000 0.927 75 D CB 0.070 40.842 40.800 -0.045 0.000 1.129 75 D HN 0.341 nan 8.370 nan 0.000 0.458 76 K N -0.623 119.789 120.400 0.020 0.000 2.400 76 K HA 0.309 4.620 4.320 -0.016 0.000 0.194 76 K C 0.378 177.011 176.600 0.056 0.000 1.033 76 K CA -0.044 56.267 56.287 0.041 0.000 1.021 76 K CB 0.728 33.261 32.500 0.056 0.000 0.808 76 K HN 0.048 nan 8.250 nan 0.000 0.505 77 A N 1.663 124.512 122.820 0.049 0.000 2.611 77 A HA 0.462 4.773 4.320 -0.016 0.000 0.282 77 A C -0.817 176.844 177.584 0.128 0.000 1.114 77 A CA -0.743 51.355 52.037 0.102 0.000 0.800 77 A CB 1.050 20.011 19.000 -0.065 0.000 1.325 77 A HN 0.173 nan 8.150 nan 0.000 0.411 78 V N -0.049 119.959 119.914 0.156 0.000 3.102 78 V HA 0.945 5.055 4.120 -0.016 0.000 0.312 78 V C -1.154 174.952 176.094 0.019 0.000 1.135 78 V CA -1.058 61.296 62.300 0.089 0.000 1.022 78 V CB 1.843 33.658 31.823 -0.013 0.000 1.056 78 V HN 1.118 nan 8.190 nan 0.000 0.436 79 L N 2.943 124.110 121.223 -0.095 0.000 2.341 79 L HA 0.899 5.229 4.340 -0.016 0.000 0.278 79 L C -0.325 176.438 176.870 -0.179 0.000 1.005 79 L CA -0.001 54.672 54.840 -0.278 0.000 0.818 79 L CB 1.416 43.068 42.059 -0.678 0.000 1.259 79 L HN 1.111 nan 8.230 nan 0.000 0.418 80 K N 2.943 123.236 120.400 -0.178 0.000 2.507 80 K HA 0.929 5.240 4.320 -0.016 0.000 0.284 80 K C -0.084 176.436 176.600 -0.134 0.000 1.038 80 K CA -0.611 55.609 56.287 -0.111 0.000 0.903 80 K CB 0.794 33.260 32.500 -0.056 0.000 1.531 80 K HN 0.981 nan 8.250 nan 0.000 0.430 81 G N -0.455 108.292 108.800 -0.088 0.000 2.593 81 G HA2 0.144 4.094 3.960 -0.016 0.000 0.237 81 G HA3 0.144 4.094 3.960 -0.016 0.000 0.237 81 G C 0.620 175.463 174.900 -0.096 0.000 1.312 81 G CA 0.473 45.530 45.100 -0.072 0.000 0.896 81 G HN 1.818 nan 8.290 nan 0.000 0.574 82 G N -0.616 108.156 108.800 -0.045 0.000 2.596 82 G HA2 -0.074 3.876 3.960 -0.016 0.000 0.295 82 G HA3 -0.074 3.876 3.960 -0.016 0.000 0.295 82 G C -0.297 174.605 174.900 0.003 0.000 1.240 82 G CA 1.835 46.928 45.100 -0.011 0.000 0.985 82 G HN 1.546 nan 8.290 nan 0.000 0.555 83 P HA 0.210 nan 4.420 nan 0.000 0.245 83 P C 0.820 178.089 177.300 -0.052 0.000 1.206 83 P CA 0.257 63.350 63.100 -0.011 0.000 0.781 83 P CB 0.017 31.724 31.700 0.011 0.000 0.994 84 L N 0.974 122.131 121.223 -0.110 0.000 2.416 84 L HA 0.257 4.588 4.340 -0.016 0.000 0.272 84 L C 0.671 177.556 176.870 0.025 0.000 1.161 84 L CA -0.063 54.729 54.840 -0.080 0.000 0.845 84 L CB 0.018 41.954 42.059 -0.204 0.000 1.119 84 L HN -0.151 nan 8.230 nan 0.000 0.464 85 D N 2.458 122.917 120.400 0.098 0.000 2.427 85 D HA 0.554 5.184 4.640 -0.016 0.000 0.226 85 D C 0.211 176.561 176.300 0.084 0.000 1.076 85 D CA 0.585 54.624 54.000 0.066 0.000 0.849 85 D CB 1.101 41.929 40.800 0.046 0.000 1.052 85 D HN 0.735 nan 8.370 nan 0.000 0.515 86 G N 2.567 111.391 108.800 0.040 0.000 2.447 86 G HA2 -0.058 3.893 3.960 -0.016 0.000 0.220 86 G HA3 -0.058 3.893 3.960 -0.016 0.000 0.220 86 G C -0.749 174.165 174.900 0.023 0.000 1.261 86 G CA -0.486 44.601 45.100 -0.022 0.000 1.000 86 G HN 0.518 nan 8.290 nan 0.000 0.515 87 T N 0.511 115.008 114.554 -0.095 0.000 2.829 87 T HA 0.659 5.000 4.350 -0.016 0.000 0.280 87 T C -1.130 173.459 174.700 -0.185 0.000 0.999 87 T CA -0.093 61.972 62.100 -0.059 0.000 0.983 87 T CB 1.389 70.191 68.868 -0.111 0.000 0.968 87 T HN 0.507 nan 8.240 nan 0.000 0.446 88 Y N 1.467 121.646 120.300 -0.202 0.000 2.350 88 Y HA 0.480 5.020 4.550 -0.015 0.000 0.338 88 Y C 0.803 176.565 175.900 -0.230 0.000 0.961 88 Y CA -1.257 56.710 58.100 -0.221 0.000 1.100 88 Y CB 1.481 39.853 38.460 -0.147 0.000 1.179 88 Y HN 0.299 nan 8.280 nan 0.000 0.454 89 R N 2.585 122.862 120.500 -0.372 0.000 2.357 89 R HA 0.332 4.663 4.340 -0.016 0.000 0.296 89 R C -0.940 175.283 176.300 -0.128 0.000 1.052 89 R CA -1.031 54.860 56.100 -0.349 0.000 0.988 89 R CB 1.170 31.044 30.300 -0.709 0.000 1.025 89 R HN 0.520 nan 8.270 nan 0.000 0.469 90 L N 4.189 125.408 121.223 -0.008 0.000 2.410 90 L HA 0.111 4.442 4.340 -0.016 0.000 0.273 90 L C 0.517 177.336 176.870 -0.084 0.000 1.144 90 L CA 0.792 55.504 54.840 -0.215 0.000 0.863 90 L CB 0.539 42.320 42.059 -0.464 0.000 1.140 90 L HN 0.802 nan 8.230 nan 0.000 0.463 91 I N 2.595 123.179 120.570 0.023 0.000 4.244 91 I HA 0.206 4.367 4.170 -0.016 0.000 0.318 91 I C -0.372 175.861 176.117 0.192 0.000 1.282 91 I CA 0.063 61.478 61.300 0.192 0.000 1.276 91 I CB 0.238 38.402 38.000 0.273 0.000 1.183 91 I HN 0.911 nan 8.210 nan 0.000 0.431 92 Q N 0.509 120.388 119.800 0.132 0.000 2.829 92 Q HA 0.362 4.693 4.340 -0.016 0.000 0.296 92 Q C -1.389 174.742 176.000 0.218 0.000 0.893 92 Q CA -0.822 55.117 55.803 0.226 0.000 0.772 92 Q CB 1.156 29.958 28.738 0.107 0.000 1.489 92 Q HN 0.135 nan 8.270 nan 0.000 0.420 93 F N -1.140 118.931 119.950 0.203 0.000 2.613 93 F HA 0.928 5.445 4.527 -0.016 0.000 0.310 93 F C -1.118 174.696 175.800 0.025 0.000 1.085 93 F CA -0.539 57.472 58.000 0.018 0.000 0.945 93 F CB 1.911 40.904 39.000 -0.010 0.000 1.298 93 F HN 0.905 nan 8.300 nan 0.000 0.455 94 H N -0.360 118.847 119.070 0.227 0.000 2.948 94 H HA 0.647 5.193 4.556 -0.016 0.000 0.315 94 H C -2.271 172.960 175.328 -0.161 0.000 1.360 94 H CA -1.056 54.993 56.048 0.001 0.000 1.125 94 H CB 1.805 31.546 29.762 -0.035 0.000 1.844 94 H HN 0.639 nan 8.280 nan 0.000 0.529 95 F N -0.223 119.723 119.950 -0.007 0.000 2.631 95 F HA 0.504 5.029 4.527 -0.004 0.000 0.328 95 F C 0.163 176.037 175.800 0.123 0.000 1.067 95 F CA -0.650 57.452 58.000 0.170 0.000 0.969 95 F CB 1.761 41.033 39.000 0.453 0.000 1.332 95 F HN 0.423 nan 8.300 nan 0.000 0.490 96 H N 0.013 119.454 119.070 0.619 0.000 2.667 96 H HA 0.358 4.904 4.556 -0.017 0.000 0.353 96 H C -1.566 174.078 175.328 0.527 0.000 1.072 96 H CA -0.883 55.380 56.048 0.360 0.000 1.214 96 H CB 2.095 32.024 29.762 0.279 0.000 1.600 96 H HN 0.808 nan 8.280 nan 0.000 0.527 97 W N 1.657 123.186 121.300 0.381 0.000 3.075 97 W HA 0.675 5.336 4.660 0.001 0.000 0.334 97 W C -0.784 175.912 176.519 0.295 0.000 1.243 97 W CA -1.316 56.191 57.345 0.271 0.000 1.170 97 W CB 0.492 30.093 29.460 0.235 0.000 1.452 97 W HN 0.685 nan 8.180 nan 0.000 0.572 98 G N -0.159 108.876 108.800 0.392 0.000 2.613 98 G HA2 0.426 4.376 3.960 -0.016 0.000 0.303 98 G HA3 0.426 4.376 3.960 -0.016 0.000 0.303 98 G C 0.237 175.344 174.900 0.344 0.000 1.312 98 G CA -0.418 44.887 45.100 0.340 0.000 1.036 98 G HN 0.948 nan 8.290 nan 0.000 0.513 99 S N -1.557 114.308 115.700 0.276 0.000 2.528 99 S HA 0.322 4.782 4.470 -0.016 0.000 0.219 99 S C 0.592 175.290 174.600 0.164 0.000 0.985 99 S CA -0.006 58.324 58.200 0.217 0.000 0.914 99 S CB -0.287 63.024 63.200 0.185 0.000 0.776 99 S HN 0.312 nan 8.310 nan 0.000 0.526 100 L N 0.488 121.802 121.223 0.151 0.000 2.415 100 L HA 0.486 4.817 4.340 -0.016 0.000 0.256 100 L C -0.132 176.782 176.870 0.073 0.000 1.010 100 L CA -0.921 53.977 54.840 0.097 0.000 0.826 100 L CB 1.608 43.716 42.059 0.081 0.000 1.405 100 L HN -0.197 nan 8.230 nan 0.000 0.410 101 D N 1.365 121.791 120.400 0.042 0.000 2.221 101 D HA -0.110 4.521 4.640 -0.016 0.000 0.204 101 D C 1.837 178.130 176.300 -0.011 0.000 0.982 101 D CA 1.575 55.587 54.000 0.019 0.000 0.857 101 D CB 0.082 40.885 40.800 0.005 0.000 0.934 101 D HN 0.822 nan 8.370 nan 0.000 0.475 102 G N -0.269 108.520 108.800 -0.018 0.000 2.776 102 G HA2 -0.100 3.851 3.960 -0.016 0.000 0.209 102 G HA3 -0.100 3.851 3.960 -0.016 0.000 0.209 102 G C 0.499 175.340 174.900 -0.098 0.000 1.145 102 G CA 0.281 45.347 45.100 -0.056 0.000 0.791 102 G HN 0.391 nan 8.290 nan 0.000 0.530 103 Q N -3.421 116.320 119.800 -0.097 0.000 2.565 103 Q HA 0.606 4.937 4.340 -0.016 0.000 0.294 103 Q C 0.098 175.921 176.000 -0.294 0.000 1.005 103 Q CA -0.478 55.168 55.803 -0.262 0.000 0.771 103 Q CB 1.539 30.172 28.738 -0.175 0.000 1.486 103 Q HN 0.351 nan 8.270 nan 0.000 0.422 104 G N 0.566 108.930 108.800 -0.727 0.000 3.505 104 G HA2 -0.151 3.799 3.960 -0.016 0.000 0.210 104 G HA3 -0.151 3.799 3.960 -0.016 0.000 0.210 104 G C 0.056 174.769 174.900 -0.312 0.000 1.047 104 G CA 0.117 44.947 45.100 -0.450 0.000 0.884 104 G HN 1.093 nan 8.290 nan 0.000 0.434 105 S N 0.544 116.138 115.700 -0.177 0.000 2.593 105 S HA 0.586 5.047 4.470 -0.016 0.000 0.269 105 S C 0.819 175.441 174.600 0.037 0.000 1.334 105 S CA 0.625 58.894 58.200 0.116 0.000 1.015 105 S CB 2.050 65.478 63.200 0.380 0.000 0.912 105 S HN 0.379 nan 8.310 nan 0.000 0.541 106 E N 0.478 120.797 120.200 0.199 0.000 2.079 106 E HA 0.045 4.386 4.350 -0.016 0.000 0.191 106 E C -0.076 176.539 176.600 0.025 0.000 0.961 106 E CA 0.469 56.945 56.400 0.126 0.000 0.823 106 E CB -0.144 29.573 29.700 0.029 0.000 0.789 106 E HN 0.759 nan 8.360 nan 0.000 0.459 107 H N 0.500 119.697 119.070 0.212 0.000 2.607 107 H HA 0.181 4.727 4.556 -0.017 0.000 0.367 107 H C 0.092 175.587 175.328 0.280 0.000 1.181 107 H CA 0.435 56.611 56.048 0.212 0.000 1.402 107 H CB 1.059 30.975 29.762 0.257 0.000 1.474 107 H HN 0.009 nan 8.280 nan 0.000 0.596 108 T N -1.371 113.318 114.554 0.226 0.000 2.903 108 T HA 0.593 4.933 4.350 -0.016 0.000 0.299 108 T C -1.068 173.614 174.700 -0.030 0.000 1.093 108 T CA -1.010 61.113 62.100 0.039 0.000 1.002 108 T CB 1.090 69.935 68.868 -0.039 0.000 1.127 108 T HN 0.279 nan 8.240 nan 0.000 0.488 109 V N 2.462 122.305 119.914 -0.119 0.000 2.378 109 V HA 0.372 4.483 4.120 -0.016 0.000 0.288 109 V C -0.373 175.648 176.094 -0.121 0.000 1.016 109 V CA -0.610 61.599 62.300 -0.152 0.000 0.840 109 V CB 0.811 32.584 31.823 -0.084 0.000 0.994 109 V HN 1.129 nan 8.190 nan 0.000 0.431 110 D N 4.883 125.213 120.400 -0.117 0.000 2.708 110 D HA -0.183 4.447 4.640 -0.016 0.000 0.236 110 D C 1.092 177.342 176.300 -0.083 0.000 1.146 110 D CA 0.940 54.892 54.000 -0.080 0.000 0.662 110 D CB -0.418 40.353 40.800 -0.048 0.000 1.059 110 D HN 0.831 nan 8.370 nan 0.000 0.428 111 K N -2.674 117.672 120.400 -0.090 0.000 3.584 111 K HA -0.263 4.048 4.320 -0.016 0.000 0.300 111 K C 0.613 177.143 176.600 -0.116 0.000 1.285 111 K CA 1.488 57.724 56.287 -0.085 0.000 1.008 111 K CB -1.348 31.113 32.500 -0.067 0.000 1.271 111 K HN 0.610 nan 8.250 nan 0.000 0.447 112 K N 2.478 122.784 120.400 -0.155 0.000 2.368 112 K HA 0.121 4.432 4.320 -0.016 0.000 0.282 112 K C -0.433 175.994 176.600 -0.289 0.000 1.035 112 K CA 0.190 56.333 56.287 -0.240 0.000 0.973 112 K CB 0.519 32.832 32.500 -0.311 0.000 0.957 112 K HN -0.012 nan 8.250 nan 0.000 0.474 113 K N 3.342 123.562 120.400 -0.301 0.000 2.159 113 K HA 0.213 4.524 4.320 -0.016 0.000 0.266 113 K C -1.001 175.395 176.600 -0.341 0.000 0.975 113 K CA -0.693 55.430 56.287 -0.274 0.000 0.865 113 K CB 1.009 33.339 32.500 -0.283 0.000 1.087 113 K HN 0.396 nan 8.250 nan 0.000 0.446 114 Y N -0.067 120.107 120.300 -0.210 0.000 2.432 114 Y HA 0.191 4.728 4.550 -0.022 0.000 0.322 114 Y C 1.389 177.254 175.900 -0.060 0.000 1.246 114 Y CA -0.162 57.868 58.100 -0.117 0.000 1.268 114 Y CB 1.271 39.696 38.460 -0.057 0.000 1.276 114 Y HN 0.765 nan 8.280 nan 0.000 0.499 115 A N 1.192 124.109 122.820 0.163 0.000 2.024 115 A HA 0.261 4.571 4.320 -0.016 0.000 0.220 115 A C 0.831 178.514 177.584 0.165 0.000 1.164 115 A CA 1.905 54.005 52.037 0.106 0.000 0.643 115 A CB -0.587 18.463 19.000 0.084 0.000 0.806 115 A HN 0.825 nan 8.150 nan 0.000 0.451 116 A N -2.178 120.791 122.820 0.248 0.000 2.511 116 A HA 0.658 4.968 4.320 -0.016 0.000 0.293 116 A C -1.027 176.787 177.584 0.382 0.000 1.098 116 A CA -0.105 52.133 52.037 0.334 0.000 0.643 116 A CB 0.587 19.795 19.000 0.346 0.000 1.302 116 A HN 0.246 nan 8.150 nan 0.000 0.446 117 E N -0.255 120.193 120.200 0.413 0.000 2.304 117 E HA 0.507 4.848 4.350 -0.016 0.000 0.277 117 E C -2.078 174.609 176.600 0.146 0.000 0.898 117 E CA -0.626 55.940 56.400 0.276 0.000 0.764 117 E CB 1.844 31.691 29.700 0.246 0.000 1.216 117 E HN 0.835 nan 8.360 nan 0.000 0.419 118 L N 4.301 125.522 121.223 -0.003 0.000 2.309 118 L HA 0.460 4.790 4.340 -0.016 0.000 0.282 118 L C -1.486 175.299 176.870 -0.142 0.000 1.036 118 L CA -0.082 54.551 54.840 -0.344 0.000 0.806 118 L CB 1.087 42.888 42.059 -0.430 0.000 1.220 118 L HN 0.624 nan 8.230 nan 0.000 0.429 119 H N 5.450 124.368 119.070 -0.254 0.000 2.646 119 H HA 0.471 5.019 4.556 -0.013 0.000 0.328 119 H C -1.103 174.103 175.328 -0.203 0.000 0.998 119 H CA -0.823 55.143 56.048 -0.136 0.000 1.225 119 H CB 1.456 31.178 29.762 -0.067 0.000 1.457 119 H HN 0.496 nan 8.280 nan 0.000 0.505 120 L N 4.588 125.841 121.223 0.049 0.000 2.262 120 L HA 0.283 4.613 4.340 -0.016 0.000 0.288 120 L C -0.424 176.379 176.870 -0.112 0.000 1.035 120 L CA -0.750 54.085 54.840 -0.010 0.000 0.820 120 L CB 1.220 43.328 42.059 0.083 0.000 1.204 120 L HN 0.357 nan 8.230 nan 0.000 0.424 121 V N 2.866 122.680 119.914 -0.167 0.000 2.407 121 V HA 0.362 4.472 4.120 -0.016 0.000 0.278 121 V C -0.483 175.477 176.094 -0.224 0.000 1.037 121 V CA -0.604 61.654 62.300 -0.070 0.000 0.900 121 V CB 0.852 32.765 31.823 0.150 0.000 0.983 121 V HN 0.644 nan 8.190 nan 0.000 0.459 122 H N 3.229 122.397 119.070 0.162 0.000 2.768 122 H HA 0.651 5.197 4.556 -0.016 0.000 0.371 122 H C -0.811 174.750 175.328 0.388 0.000 1.151 122 H CA -0.737 55.430 56.048 0.199 0.000 1.165 122 H CB 1.564 31.381 29.762 0.092 0.000 1.722 122 H HN 0.782 nan 8.280 nan 0.000 0.543 123 W N 0.948 122.485 121.300 0.396 0.000 2.761 123 W HA 0.437 5.087 4.660 -0.017 0.000 0.340 123 W C -0.665 175.866 176.519 0.019 0.000 1.072 123 W CA -0.924 56.581 57.345 0.267 0.000 1.215 123 W CB 0.929 30.530 29.460 0.235 0.000 1.420 123 W HN 0.454 nan 8.180 nan 0.000 0.519 124 N N 3.181 121.846 118.700 -0.059 0.000 2.429 124 N HA -0.021 4.710 4.740 -0.016 0.000 0.271 124 N C 0.668 176.055 175.510 -0.205 0.000 1.272 124 N CA 0.627 53.276 53.050 -0.668 0.000 0.921 124 N CB 0.821 38.984 38.487 -0.540 0.000 1.128 124 N HN 0.537 nan 8.380 nan 0.000 0.481 128 Y N 1.779 122.126 120.300 0.078 0.000 2.468 128 Y HA 0.260 4.800 4.550 -0.016 0.000 0.268 128 Y C 1.743 177.691 175.900 0.081 0.000 1.177 128 Y CA 0.213 58.352 58.100 0.066 0.000 1.265 128 Y CB 1.393 39.873 38.460 0.033 0.000 1.103 128 Y HN 0.471 nan 8.280 nan 0.000 0.522 129 G N 1.070 110.038 108.800 0.279 0.000 2.708 129 G HA2 -0.359 3.592 3.960 -0.016 0.000 0.229 129 G HA3 -0.359 3.592 3.960 -0.016 0.000 0.229 129 G C -0.125 174.838 174.900 0.105 0.000 1.236 129 G CA 0.785 46.009 45.100 0.208 0.000 0.749 129 G HN 0.482 nan 8.290 nan 0.000 0.515 130 D N -1.898 118.370 120.400 -0.220 0.000 2.671 130 D HA 0.496 5.127 4.640 -0.016 0.000 0.273 130 D C 0.543 176.242 176.300 -1.001 0.000 1.264 130 D CA -0.148 53.321 54.000 -0.885 0.000 0.788 130 D CB -0.126 40.439 40.800 -0.391 0.000 1.324 130 D HN 0.336 nan 8.370 nan 0.000 0.424 131 F N 1.120 120.206 119.950 -1.440 0.000 2.065 131 F HA 0.016 4.534 4.527 -0.015 0.000 0.298 131 F C 2.249 177.824 175.800 -0.374 0.000 1.112 131 F CA 2.841 60.311 58.000 -0.883 0.000 1.212 131 F CB -0.463 38.127 39.000 -0.685 0.000 0.975 131 F HN 0.534 nan 8.300 nan 0.000 0.476 132 G N 0.138 108.845 108.800 -0.154 0.000 2.469 132 G HA2 -0.320 3.631 3.960 -0.016 0.000 0.219 132 G HA3 -0.320 3.631 3.960 -0.016 0.000 0.219 132 G C 1.691 176.457 174.900 -0.223 0.000 1.150 132 G CA 1.220 46.239 45.100 -0.134 0.000 0.763 132 G HN 0.390 nan 8.290 nan 0.000 0.561 133 K N 0.592 120.864 120.400 -0.213 0.000 2.057 133 K HA 0.149 4.459 4.320 -0.016 0.000 0.206 133 K C 2.961 179.385 176.600 -0.295 0.000 1.050 133 K CA 0.908 57.080 56.287 -0.192 0.000 0.935 133 K CB -0.225 32.222 32.500 -0.089 0.000 0.715 133 K HN 0.263 nan 8.250 nan 0.000 0.439 134 A N 1.315 123.982 122.820 -0.255 0.000 1.902 134 A HA -0.113 4.197 4.320 -0.016 0.000 0.217 134 A C 2.312 179.697 177.584 -0.332 0.000 1.181 134 A CA 1.381 53.287 52.037 -0.218 0.000 0.623 134 A CB -0.723 18.338 19.000 0.101 0.000 0.818 134 A HN 0.087 nan 8.150 nan 0.000 0.443 135 V N 0.625 120.265 119.914 -0.457 0.000 2.982 135 V HA -0.245 3.865 4.120 -0.016 0.000 0.265 135 V C 1.688 177.630 176.094 -0.253 0.000 1.122 135 V CA 1.843 63.904 62.300 -0.399 0.000 1.143 135 V CB -1.255 30.267 31.823 -0.503 0.000 0.726 135 V HN 0.773 nan 8.190 nan 0.000 0.507 136 Q N -0.446 119.195 119.800 -0.266 0.000 2.201 136 Q HA 0.306 4.637 4.340 -0.016 0.000 0.217 136 Q C 0.301 176.162 176.000 -0.231 0.000 0.860 136 Q CA -0.120 55.560 55.803 -0.206 0.000 0.984 136 Q CB 0.462 29.093 28.738 -0.178 0.000 1.095 136 Q HN 0.508 nan 8.270 nan 0.000 0.477 137 Q N 0.488 120.124 119.800 -0.274 0.000 2.365 137 Q HA 0.286 4.616 4.340 -0.016 0.000 0.269 137 Q C -2.173 173.772 176.000 -0.092 0.000 1.061 137 Q CA -2.383 53.267 55.803 -0.255 0.000 0.816 137 Q CB 1.964 30.380 28.738 -0.536 0.000 1.325 137 Q HN -0.178 nan 8.270 nan 0.000 0.446 138 P HA -0.070 nan 4.420 nan 0.000 0.222 138 P C -0.401 176.935 177.300 0.060 0.000 1.147 138 P CA 1.124 64.236 63.100 0.020 0.000 0.790 138 P CB 0.348 32.067 31.700 0.032 0.000 0.780 139 D N -2.238 118.233 120.400 0.118 0.000 2.696 139 D HA 0.136 4.766 4.640 -0.016 0.000 0.269 139 D C 1.446 177.937 176.300 0.319 0.000 1.319 139 D CA -0.335 53.785 54.000 0.200 0.000 0.826 139 D CB -0.815 40.108 40.800 0.206 0.000 1.086 139 D HN 0.016 nan 8.370 nan 0.000 0.481 140 G N 0.260 109.192 108.800 0.220 0.000 2.430 140 G HA2 0.153 4.103 3.960 -0.016 0.000 0.216 140 G HA3 0.153 4.103 3.960 -0.016 0.000 0.216 140 G C 0.685 175.766 174.900 0.302 0.000 1.146 140 G CA 0.277 45.525 45.100 0.247 0.000 0.793 140 G HN 0.274 nan 8.290 nan 0.000 0.537 141 L N -0.383 120.985 121.223 0.242 0.000 2.323 141 L HA 0.766 5.097 4.340 -0.016 0.000 0.265 141 L C -0.686 176.219 176.870 0.058 0.000 1.012 141 L CA -1.185 53.800 54.840 0.241 0.000 0.820 141 L CB 2.445 44.542 42.059 0.064 0.000 1.334 141 L HN 0.018 nan 8.230 nan 0.000 0.427 142 A N 1.647 124.436 122.820 -0.053 0.000 2.385 142 A HA 0.726 5.037 4.320 -0.016 0.000 0.290 142 A C -1.172 176.269 177.584 -0.238 0.000 1.094 142 A CA -0.418 51.378 52.037 -0.402 0.000 0.729 142 A CB 1.545 20.021 19.000 -0.873 0.000 1.194 142 A HN 0.329 nan 8.150 nan 0.000 0.442 143 V N 3.252 122.856 119.914 -0.516 0.000 2.417 143 V HA 0.424 4.535 4.120 -0.016 0.000 0.291 143 V C -0.518 175.380 176.094 -0.327 0.000 1.024 143 V CA -0.575 61.428 62.300 -0.494 0.000 0.861 143 V CB 1.450 32.560 31.823 -1.188 0.000 0.985 143 V HN 0.818 nan 8.190 nan 0.000 0.436 144 L N 5.126 126.326 121.223 -0.038 0.000 2.260 144 L HA 0.801 5.131 4.340 -0.016 0.000 0.289 144 L C 0.528 177.470 176.870 0.120 0.000 1.057 144 L CA 0.334 55.183 54.840 0.014 0.000 0.811 144 L CB 0.783 42.881 42.059 0.064 0.000 1.184 144 L HN 0.708 nan 8.230 nan 0.000 0.429 145 G N 6.376 115.275 108.800 0.164 0.000 2.343 145 G HA2 0.645 4.595 3.960 -0.016 0.000 0.319 145 G HA3 0.645 4.595 3.960 -0.016 0.000 0.319 145 G C -0.943 173.918 174.900 -0.065 0.000 1.126 145 G CA -0.454 44.775 45.100 0.216 0.000 0.889 145 G HN 0.607 nan 8.290 nan 0.000 0.457 146 I N 1.651 122.164 120.570 -0.095 0.000 2.499 146 I HA 0.298 4.458 4.170 -0.016 0.000 0.288 146 I C -0.810 175.207 176.117 -0.168 0.000 1.048 146 I CA -0.669 60.532 61.300 -0.165 0.000 1.062 146 I CB 2.050 40.021 38.000 -0.047 0.000 1.238 146 I HN 0.239 nan 8.210 nan 0.000 0.426 147 F N 5.901 125.813 119.950 -0.064 0.000 2.418 147 F HA 0.375 4.889 4.527 -0.020 0.000 0.341 147 F C -0.020 175.707 175.800 -0.122 0.000 1.120 147 F CA -0.308 57.563 58.000 -0.214 0.000 1.232 147 F CB 0.546 39.049 39.000 -0.830 0.000 1.175 147 F HN 0.156 nan 8.300 nan 0.000 0.569 148 L N 3.168 124.520 121.223 0.216 0.000 2.356 148 L HA 0.448 4.778 4.340 -0.016 0.000 0.277 148 L C -0.352 176.659 176.870 0.236 0.000 0.996 148 L CA -0.732 54.221 54.840 0.188 0.000 0.822 148 L CB 1.757 43.926 42.059 0.183 0.000 1.256 148 L HN 0.606 nan 8.230 nan 0.000 0.413 149 K N 1.908 122.430 120.400 0.204 0.000 2.281 149 K HA 0.844 5.155 4.320 -0.016 0.000 0.242 149 K C -1.210 175.445 176.600 0.092 0.000 0.971 149 K CA -0.936 55.475 56.287 0.206 0.000 0.834 149 K CB 2.052 34.704 32.500 0.253 0.000 1.181 149 K HN 0.160 nan 8.250 nan 0.000 0.435 150 V N 1.430 121.378 119.914 0.055 0.000 2.432 150 V HA 0.539 4.649 4.120 -0.016 0.000 0.275 150 V C 0.539 176.644 176.094 0.018 0.000 1.043 150 V CA 0.580 62.889 62.300 0.016 0.000 0.925 150 V CB 0.359 32.180 31.823 -0.002 0.000 0.985 150 V HN 1.118 nan 8.190 nan 0.000 0.466 151 G N 3.474 112.281 108.800 0.011 0.000 2.927 151 G HA2 0.240 4.191 3.960 -0.016 0.000 0.111 151 G HA3 0.240 4.191 3.960 -0.016 0.000 0.111 151 G C -0.071 174.834 174.900 0.008 0.000 1.198 151 G CA 0.234 45.342 45.100 0.013 0.000 1.382 151 G HN 0.841 nan 8.290 nan 0.000 0.663 152 S N 0.607 116.315 115.700 0.014 0.000 2.593 152 S HA 0.639 5.099 4.470 -0.016 0.000 0.269 152 S C 0.561 175.168 174.600 0.012 0.000 1.334 152 S CA 0.457 58.664 58.200 0.012 0.000 1.015 152 S CB 1.299 64.509 63.200 0.016 0.000 0.912 152 S HN 1.793 nan 8.310 nan 0.000 0.541 153 A N 1.126 123.953 122.820 0.011 0.000 2.407 153 A HA 0.510 4.821 4.320 -0.016 0.000 0.248 153 A C 0.233 177.833 177.584 0.028 0.000 1.082 153 A CA -0.488 51.557 52.037 0.013 0.000 0.785 153 A CB 0.039 19.047 19.000 0.014 0.000 1.020 153 A HN 0.760 nan 8.150 nan 0.000 0.489 154 K N 2.520 122.943 120.400 0.039 0.000 2.292 154 K HA 0.462 4.772 4.320 -0.016 0.000 0.270 154 K C -2.301 174.346 176.600 0.080 0.000 1.062 154 K CA -2.243 54.081 56.287 0.062 0.000 0.916 154 K CB 1.112 33.662 32.500 0.083 0.000 1.166 154 K HN 0.279 nan 8.250 nan 0.000 0.458 155 P HA -0.107 nan 4.420 nan 0.000 0.215 155 P C 0.886 178.250 177.300 0.108 0.000 1.153 155 P CA 1.134 64.277 63.100 0.073 0.000 0.853 155 P CB 0.266 31.995 31.700 0.049 0.000 0.788 156 G N -0.746 108.121 108.800 0.111 0.000 2.559 156 G HA2 -0.181 3.770 3.960 -0.016 0.000 0.216 156 G HA3 -0.181 3.770 3.960 -0.016 0.000 0.216 156 G C 1.263 176.359 174.900 0.327 0.000 1.126 156 G CA 0.208 45.393 45.100 0.142 0.000 0.778 156 G HN 0.241 nan 8.290 nan 0.000 0.543 157 L N -0.509 120.894 121.223 0.300 0.000 2.513 157 L HA 0.338 4.669 4.340 -0.016 0.000 0.222 157 L C 2.427 179.479 176.870 0.303 0.000 1.096 157 L CA 0.874 55.936 54.840 0.369 0.000 0.857 157 L CB 0.076 42.292 42.059 0.262 0.000 1.026 157 L HN 0.133 nan 8.230 nan 0.000 0.469 158 Q N 0.521 120.458 119.800 0.229 0.000 2.135 158 Q HA -0.276 4.054 4.340 -0.016 0.000 0.204 158 Q C 2.237 178.355 176.000 0.198 0.000 0.981 158 Q CA 2.061 57.964 55.803 0.168 0.000 0.856 158 Q CB -0.221 28.589 28.738 0.120 0.000 0.902 158 Q HN 0.526 nan 8.270 nan 0.000 0.425 159 K N -1.046 119.543 120.400 0.315 0.000 2.103 159 K HA -0.132 4.179 4.320 -0.016 0.000 0.207 159 K C 1.763 178.583 176.600 0.367 0.000 1.048 159 K CA 1.394 57.904 56.287 0.372 0.000 0.930 159 K CB -0.009 32.810 32.500 0.531 0.000 0.716 159 K HN 0.128 nan 8.250 nan 0.000 0.444 160 V N 0.395 120.482 119.914 0.289 0.000 2.270 160 V HA -0.224 3.886 4.120 -0.016 0.000 0.245 160 V C 2.294 178.255 176.094 -0.221 0.000 1.043 160 V CA 1.553 63.804 62.300 -0.082 0.000 1.014 160 V CB -0.218 31.576 31.823 -0.048 0.000 0.645 160 V HN 0.149 nan 8.190 nan 0.000 0.447 161 V N 0.436 120.307 119.914 -0.073 0.000 2.282 161 V HA -0.315 3.796 4.120 -0.016 0.000 0.249 161 V C 2.175 178.202 176.094 -0.111 0.000 1.057 161 V CA 2.324 64.568 62.300 -0.094 0.000 1.032 161 V CB -0.793 31.047 31.823 0.028 0.000 0.645 161 V HN 0.577 nan 8.190 nan 0.000 0.447 162 D N -0.054 120.325 120.400 -0.035 0.000 2.351 162 D HA -0.090 4.540 4.640 -0.016 0.000 0.216 162 D C 1.664 177.925 176.300 -0.066 0.000 0.968 162 D CA 1.538 55.523 54.000 -0.026 0.000 0.899 162 D CB 0.039 40.859 40.800 0.033 0.000 0.907 162 D HN 0.603 nan 8.370 nan 0.000 0.514 163 V N -2.872 116.956 119.914 -0.143 0.000 3.477 163 V HA 0.184 4.295 4.120 -0.016 0.000 0.297 163 V C 1.891 177.807 176.094 -0.298 0.000 1.433 163 V CA -0.067 62.120 62.300 -0.189 0.000 1.052 163 V CB -0.422 31.286 31.823 -0.190 0.000 0.895 163 V HN -0.004 nan 8.190 nan 0.000 0.438 164 L N 0.339 121.341 121.223 -0.368 0.000 2.265 164 L HA -0.117 4.214 4.340 -0.016 0.000 0.215 164 L C 2.098 178.808 176.870 -0.266 0.000 1.117 164 L CA 2.017 56.600 54.840 -0.429 0.000 0.782 164 L CB -0.629 41.127 42.059 -0.504 0.000 0.914 164 L HN 0.365 nan 8.230 nan 0.000 0.441 165 D N -0.601 119.686 120.400 -0.187 0.000 2.310 165 D HA -0.126 4.504 4.640 -0.016 0.000 0.212 165 D C 2.147 178.378 176.300 -0.115 0.000 0.965 165 D CA 1.110 55.034 54.000 -0.127 0.000 0.879 165 D CB 0.190 40.936 40.800 -0.090 0.000 0.921 165 D HN 0.289 nan 8.370 nan 0.000 0.510 166 S N -0.275 115.343 115.700 -0.136 0.000 2.558 166 S HA 0.007 4.468 4.470 -0.016 0.000 0.217 166 S C 1.180 175.707 174.600 -0.121 0.000 0.975 166 S CA -0.259 57.873 58.200 -0.112 0.000 0.912 166 S CB -0.349 62.788 63.200 -0.104 0.000 0.776 166 S HN 0.427 nan 8.310 nan 0.000 0.526 167 I N -2.225 118.251 120.570 -0.155 0.000 3.083 167 I HA 0.514 4.675 4.170 -0.016 0.000 0.336 167 I C 0.933 176.979 176.117 -0.117 0.000 1.497 167 I CA -0.763 60.454 61.300 -0.139 0.000 0.936 167 I CB 0.509 38.401 38.000 -0.181 0.000 1.671 167 I HN -0.061 nan 8.210 nan 0.000 0.535 168 K N 1.791 122.132 120.400 -0.098 0.000 2.063 168 K HA -0.056 4.255 4.320 -0.016 0.000 0.208 168 K C 0.867 177.440 176.600 -0.045 0.000 1.048 168 K CA 1.945 58.187 56.287 -0.074 0.000 0.928 168 K CB 0.072 32.535 32.500 -0.061 0.000 0.713 168 K HN 0.704 nan 8.250 nan 0.000 0.442 169 T N -1.350 113.180 114.554 -0.040 0.000 2.945 169 T HA 0.226 4.567 4.350 -0.016 0.000 0.286 169 T C -0.527 174.157 174.700 -0.026 0.000 1.025 169 T CA -1.097 60.988 62.100 -0.025 0.000 1.039 169 T CB 1.740 70.595 68.868 -0.023 0.000 1.068 169 T HN 0.097 nan 8.240 nan 0.000 0.497 170 K N 0.319 120.707 120.400 -0.021 0.000 2.511 170 K HA 0.286 4.596 4.320 -0.016 0.000 0.280 170 K C 1.376 177.949 176.600 -0.046 0.000 1.008 170 K CA 1.278 57.542 56.287 -0.038 0.000 1.050 170 K CB -0.636 31.828 32.500 -0.059 0.000 0.889 170 K HN 1.135 nan 8.250 nan 0.000 0.484 171 G N 3.113 111.886 108.800 -0.046 0.000 2.213 171 G HA2 -0.239 3.712 3.960 -0.016 0.000 0.236 171 G HA3 -0.239 3.712 3.960 -0.016 0.000 0.236 171 G C -0.279 174.597 174.900 -0.040 0.000 0.991 171 G CA 0.037 45.111 45.100 -0.043 0.000 0.629 171 G HN 0.595 nan 8.290 nan 0.000 0.517 172 K N 1.015 121.389 120.400 -0.044 0.000 2.144 172 K HA 0.627 4.938 4.320 -0.016 0.000 0.270 172 K C 0.266 176.830 176.600 -0.060 0.000 1.005 172 K CA 0.412 56.668 56.287 -0.051 0.000 0.932 172 K CB 1.477 33.942 32.500 -0.058 0.000 1.021 172 K HN 0.582 nan 8.250 nan 0.000 0.462 173 S N -0.360 115.302 115.700 -0.064 0.000 2.596 173 S HA 0.831 5.292 4.470 -0.016 0.000 0.270 173 S C -1.515 173.041 174.600 -0.074 0.000 1.155 173 S CA -1.040 57.115 58.200 -0.075 0.000 0.827 173 S CB 2.060 65.226 63.200 -0.057 0.000 1.130 173 S HN 0.700 nan 8.310 nan 0.000 0.467 174 A N 0.770 123.541 122.820 -0.081 0.000 2.574 174 A HA 0.674 4.985 4.320 -0.016 0.000 0.297 174 A C -1.465 176.110 177.584 -0.016 0.000 1.062 174 A CA -0.841 51.164 52.037 -0.053 0.000 0.686 174 A CB 0.929 19.887 19.000 -0.070 0.000 1.285 174 A HN 0.801 nan 8.150 nan 0.000 0.403 175 D N 0.453 120.861 120.400 0.013 0.000 2.443 175 D HA 0.304 4.935 4.640 -0.016 0.000 0.239 175 D C -1.198 175.185 176.300 0.137 0.000 1.136 175 D CA 1.342 55.366 54.000 0.041 0.000 0.879 175 D CB 0.742 41.555 40.800 0.022 0.000 1.195 175 D HN 0.325 nan 8.370 nan 0.000 0.443 176 F N 1.901 121.791 119.950 -0.099 0.000 3.094 176 F HA 0.110 4.626 4.527 -0.019 0.000 0.385 176 F C -0.282 175.469 175.800 -0.082 0.000 1.231 176 F CA -0.625 57.313 58.000 -0.103 0.000 1.207 176 F CB 0.683 39.579 39.000 -0.174 0.000 1.703 176 F HN 0.112 nan 8.300 nan 0.000 0.610 177 T N 0.054 114.488 114.554 -0.199 0.000 2.944 177 T HA 0.356 4.696 4.350 -0.016 0.000 0.284 177 T C 0.350 174.914 174.700 -0.226 0.000 1.010 177 T CA -0.587 61.404 62.100 -0.181 0.000 1.025 177 T CB 1.466 70.284 68.868 -0.083 0.000 1.079 177 T HN 0.455 nan 8.240 nan 0.000 0.516 178 N N -0.762 117.863 118.700 -0.124 0.000 2.714 178 N HA -0.175 4.556 4.740 -0.016 0.000 0.250 178 N C -0.806 174.650 175.510 -0.090 0.000 1.117 178 N CA 0.460 53.461 53.050 -0.082 0.000 0.719 178 N CB -1.562 36.881 38.487 -0.073 0.000 1.081 178 N HN 0.733 nan 8.380 nan 0.000 0.557 179 F N 1.904 121.702 119.950 -0.254 0.000 2.420 179 F HA 0.280 4.794 4.527 -0.022 0.000 0.352 179 F C 0.531 176.397 175.800 0.109 0.000 1.108 179 F CA -0.866 57.039 58.000 -0.159 0.000 1.162 179 F CB 0.706 39.554 39.000 -0.252 0.000 1.118 179 F HN -0.113 nan 8.300 nan 0.000 0.510 180 D N 8.652 128.645 120.400 -0.679 0.000 2.396 180 D HA 0.266 4.897 4.640 -0.016 0.000 0.225 180 D C -1.746 174.278 176.300 -0.461 0.000 1.121 180 D CA -2.532 51.248 54.000 -0.366 0.000 0.853 180 D CB 1.485 42.138 40.800 -0.245 0.000 1.043 180 D HN 0.290 nan 8.370 nan 0.000 0.500 181 P HA -0.072 nan 4.420 nan 0.000 0.230 181 P C 0.990 178.374 177.300 0.139 0.000 1.158 181 P CA 0.372 63.540 63.100 0.113 0.000 0.769 181 P CB 0.436 32.138 31.700 0.004 0.000 0.807 182 R N -0.114 120.468 120.500 0.137 0.000 2.193 182 R HA -0.007 4.323 4.340 -0.016 0.000 0.229 182 R C 2.414 178.738 176.300 0.039 0.000 1.110 182 R CA 1.234 57.408 56.100 0.122 0.000 0.988 182 R CB -0.937 29.407 30.300 0.073 0.000 0.871 182 R HN 0.234 nan 8.270 nan 0.000 0.458 183 G N 0.131 108.922 108.800 -0.016 0.000 2.848 183 G HA2 -0.069 3.882 3.960 -0.016 0.000 0.208 183 G HA3 -0.069 3.882 3.960 -0.016 0.000 0.208 183 G C 1.075 176.013 174.900 0.064 0.000 1.152 183 G CA 0.081 45.179 45.100 -0.003 0.000 0.789 183 G HN 0.177 nan 8.290 nan 0.000 0.531 184 L N -0.022 121.250 121.223 0.081 0.000 2.693 184 L HA 0.398 4.729 4.340 -0.016 0.000 0.235 184 L C 0.356 177.264 176.870 0.064 0.000 1.127 184 L CA -0.171 54.730 54.840 0.101 0.000 0.914 184 L CB 0.220 42.322 42.059 0.071 0.000 1.193 184 L HN 0.052 nan 8.230 nan 0.000 0.502 185 L N 1.542 122.794 121.223 0.048 0.000 2.357 185 L HA 0.402 4.733 4.340 -0.016 0.000 0.273 185 L C -1.917 174.958 176.870 0.009 0.000 1.080 185 L CA -1.757 53.094 54.840 0.019 0.000 0.803 185 L CB 0.672 42.728 42.059 -0.005 0.000 1.174 185 L HN -0.153 nan 8.230 nan 0.000 0.443 186 P HA 0.182 nan 4.420 nan 0.000 0.282 186 P C -0.094 177.192 177.300 -0.024 0.000 1.287 186 P CA -0.484 62.612 63.100 -0.007 0.000 0.792 186 P CB 1.130 32.822 31.700 -0.012 0.000 1.163 187 E N -0.511 119.673 120.200 -0.027 0.000 2.028 187 E HA -0.068 4.272 4.350 -0.016 0.000 0.191 187 E C 0.921 177.489 176.600 -0.054 0.000 0.988 187 E CA 1.071 57.450 56.400 -0.036 0.000 0.799 187 E CB -0.288 29.392 29.700 -0.033 0.000 0.755 187 E HN 0.340 nan 8.360 nan 0.000 0.447 188 S N -0.082 115.575 115.700 -0.072 0.000 2.562 188 S HA 0.198 4.658 4.470 -0.016 0.000 0.275 188 S C 0.480 175.022 174.600 -0.098 0.000 1.281 188 S CA -0.504 57.637 58.200 -0.099 0.000 1.045 188 S CB 0.637 63.747 63.200 -0.150 0.000 0.962 188 S HN 0.163 nan 8.310 nan 0.000 0.503 189 L N 2.778 123.952 121.223 -0.081 0.000 2.700 189 L HA 0.285 4.615 4.340 -0.016 0.000 0.234 189 L C -0.076 176.803 176.870 0.014 0.000 1.156 189 L CA -0.275 54.545 54.840 -0.033 0.000 0.946 189 L CB -0.053 41.996 42.059 -0.016 0.000 1.216 189 L HN 0.553 nan 8.230 nan 0.000 0.493 190 D N 1.168 121.474 120.400 -0.156 0.000 2.472 190 D HA 0.169 4.799 4.640 -0.016 0.000 0.237 190 D C -0.399 175.748 176.300 -0.256 0.000 1.141 190 D CA 0.816 54.627 54.000 -0.315 0.000 0.875 190 D CB 0.647 40.971 40.800 -0.794 0.000 1.192 190 D HN 0.118 nan 8.370 nan 0.000 0.450 191 Y N -1.458 118.750 120.300 -0.153 0.000 2.705 191 Y HA 0.646 5.185 4.550 -0.017 0.000 0.332 191 Y C -1.523 174.366 175.900 -0.018 0.000 1.221 191 Y CA -1.450 56.573 58.100 -0.128 0.000 1.059 191 Y CB 1.113 39.559 38.460 -0.023 0.000 1.298 191 Y HN 0.236 nan 8.280 nan 0.000 0.459 192 W N 0.641 122.234 121.300 0.488 0.000 2.761 192 W HA 0.630 5.278 4.660 -0.019 0.000 0.340 192 W C -0.885 175.912 176.519 0.462 0.000 1.072 192 W CA -0.759 56.812 57.345 0.376 0.000 1.215 192 W CB 2.365 32.008 29.460 0.306 0.000 1.420 192 W HN 0.723 nan 8.180 nan 0.000 0.519 193 T N 2.543 117.472 114.554 0.624 0.000 2.916 193 T HA 0.695 5.035 4.350 -0.016 0.000 0.305 193 T C -1.691 173.280 174.700 0.452 0.000 1.119 193 T CA -0.220 62.159 62.100 0.464 0.000 1.008 193 T CB 1.447 70.526 68.868 0.352 0.000 1.129 193 T HN 0.346 nan 8.240 nan 0.000 0.480 194 Y N 1.744 122.187 120.300 0.238 0.000 2.641 194 Y HA 0.737 5.277 4.550 -0.017 0.000 0.333 194 Y C -3.245 172.789 175.900 0.224 0.000 1.174 194 Y CA -2.358 55.859 58.100 0.196 0.000 1.057 194 Y CB 0.846 39.410 38.460 0.174 0.000 1.322 194 Y HN 0.399 nan 8.280 nan 0.000 0.457 195 P HA 0.452 nan 4.420 nan 0.000 0.282 195 P C -0.461 176.923 177.300 0.139 0.000 1.262 195 P CA 0.484 63.624 63.100 0.067 0.000 0.773 195 P CB 1.773 33.543 31.700 0.117 0.000 0.879 196 G N 1.982 110.854 108.800 0.120 0.000 3.107 196 G HA2 0.664 4.614 3.960 -0.016 0.000 0.233 196 G HA3 0.664 4.614 3.960 -0.016 0.000 0.233 196 G C -0.868 174.207 174.900 0.293 0.000 1.168 196 G CA -0.388 44.903 45.100 0.319 0.000 0.801 196 G HN 0.631 nan 8.290 nan 0.000 0.605 197 S N -1.608 114.339 115.700 0.412 0.000 2.806 197 S HA 0.726 5.186 4.470 -0.016 0.000 0.306 197 S C -0.564 174.263 174.600 0.377 0.000 1.167 197 S CA -0.766 57.601 58.200 0.279 0.000 0.847 197 S CB 0.955 64.262 63.200 0.178 0.000 1.216 197 S HN 0.581 nan 8.310 nan 0.000 0.532 198 L N 1.422 122.763 121.223 0.198 0.000 2.439 198 L HA 0.298 4.628 4.340 -0.016 0.000 0.269 198 L C 1.669 178.660 176.870 0.203 0.000 1.179 198 L CA -0.001 54.959 54.840 0.201 0.000 0.828 198 L CB 0.830 42.919 42.059 0.050 0.000 1.106 198 L HN 1.089 nan 8.230 nan 0.000 0.467 199 T N -3.511 111.207 114.554 0.273 0.000 3.107 199 T HA 0.077 4.418 4.350 -0.016 0.000 0.249 199 T C 0.477 175.243 174.700 0.111 0.000 1.096 199 T CA 0.126 62.358 62.100 0.220 0.000 1.012 199 T CB -0.338 68.680 68.868 0.251 0.000 0.977 199 T HN 0.737 nan 8.240 nan 0.000 0.527 200 T N -1.411 113.040 114.554 -0.170 0.000 2.903 200 T HA 0.626 4.966 4.350 -0.016 0.000 0.299 200 T C -3.428 170.597 174.700 -1.125 0.000 1.093 200 T CA -2.356 59.252 62.100 -0.820 0.000 1.002 200 T CB 1.772 70.270 68.868 -0.616 0.000 1.127 200 T HN -0.251 nan 8.240 nan 0.000 0.488 201 P HA 0.097 nan 4.420 nan 0.000 0.266 201 P C -1.564 175.034 177.300 -1.171 0.000 1.186 201 P CA -0.941 60.989 63.100 -1.949 0.000 0.767 201 P CB 0.145 30.076 31.700 -2.948 0.000 0.820 202 P HA -0.008 nan 4.420 nan 0.000 0.242 202 P C 0.271 177.301 177.300 -0.451 0.000 1.197 202 P CA 0.490 63.148 63.100 -0.737 0.000 0.765 202 P CB -0.084 31.498 31.700 -0.196 0.000 0.936 203 L N -2.817 118.151 121.223 -0.425 0.000 4.001 203 L HA -0.200 4.130 4.340 -0.016 0.000 0.413 203 L C 0.400 177.236 176.870 -0.058 0.000 1.185 203 L CA 0.011 54.735 54.840 -0.194 0.000 0.963 203 L CB -2.316 39.650 42.059 -0.154 0.000 1.976 203 L HN 0.080 nan 8.230 nan 0.000 0.939 204 L N 0.904 122.091 121.223 -0.061 0.000 2.540 204 L HA -0.009 4.322 4.340 -0.016 0.000 0.276 204 L C 1.260 178.138 176.870 0.013 0.000 1.212 204 L CA 0.452 55.278 54.840 -0.023 0.000 0.893 204 L CB 0.168 42.198 42.059 -0.049 0.000 1.138 204 L HN 0.165 nan 8.230 nan 0.000 0.491 205 E N 2.867 123.082 120.200 0.026 0.000 1.972 205 E HA 0.051 4.391 4.350 -0.016 0.000 0.292 205 E C 0.264 176.879 176.600 0.025 0.000 1.193 205 E CA -0.234 56.197 56.400 0.052 0.000 1.228 205 E CB 0.032 29.769 29.700 0.061 0.000 1.167 205 E HN 0.720 nan 8.360 nan 0.000 0.479 206 C N -0.999 118.305 119.300 0.007 0.000 3.240 206 C HA 0.417 4.867 4.460 -0.016 0.000 0.271 206 C C 0.340 175.314 174.990 -0.027 0.000 1.534 206 C CA -0.678 58.329 59.018 -0.019 0.000 1.796 206 C CB -0.968 26.733 27.740 -0.065 0.000 2.892 206 C HN 0.145 nan 8.230 nan 0.000 0.566 207 V N 1.731 121.615 119.914 -0.049 0.000 2.459 207 V HA 0.489 4.600 4.120 -0.016 0.000 0.295 207 V C 0.076 176.031 176.094 -0.233 0.000 1.029 207 V CA 0.284 62.464 62.300 -0.200 0.000 0.874 207 V CB 1.827 33.408 31.823 -0.403 0.000 0.985 207 V HN 0.424 nan 8.190 nan 0.000 0.438 208 T N 4.437 118.811 114.554 -0.301 0.000 2.762 208 T HA 0.313 4.653 4.350 -0.016 0.000 0.303 208 T C -0.551 173.907 174.700 -0.404 0.000 0.977 208 T CA -0.056 61.886 62.100 -0.264 0.000 0.961 208 T CB 0.063 68.788 68.868 -0.238 0.000 0.944 208 T HN 0.553 nan 8.240 nan 0.000 0.481 209 W N 3.662 124.727 121.300 -0.392 0.000 2.272 209 W HA 0.557 5.206 4.660 -0.018 0.000 0.318 209 W C 0.065 176.444 176.519 -0.233 0.000 1.255 209 W CA -0.709 56.411 57.345 -0.376 0.000 1.200 209 W CB 0.533 29.617 29.460 -0.626 0.000 1.170 209 W HN 0.445 nan 8.180 nan 0.000 0.549 210 I N 4.471 125.073 120.570 0.054 0.000 2.493 210 I HA 0.188 4.348 4.170 -0.016 0.000 0.279 210 I C -0.879 175.299 176.117 0.103 0.000 1.045 210 I CA -0.837 60.455 61.300 -0.013 0.000 1.106 210 I CB 0.931 38.744 38.000 -0.312 0.000 1.216 210 I HN -0.085 nan 8.210 nan 0.000 0.459 211 V N 6.907 126.960 119.914 0.231 0.000 2.347 211 V HA 0.374 4.484 4.120 -0.016 0.000 0.280 211 V C 0.380 176.613 176.094 0.231 0.000 1.021 211 V CA -0.598 61.797 62.300 0.158 0.000 0.847 211 V CB 1.598 33.507 31.823 0.143 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.444 212 L N 4.448 125.705 121.223 0.056 0.000 2.426 212 L HA 0.263 4.594 4.340 -0.016 0.000 0.271 212 L C 1.725 178.622 176.870 0.045 0.000 1.169 212 L CA -0.020 54.833 54.840 0.022 0.000 0.836 212 L CB 0.506 42.546 42.059 -0.032 0.000 1.112 212 L HN 0.715 nan 8.230 nan 0.000 0.465 213 K N 2.443 122.708 120.400 -0.225 0.000 2.057 213 K HA -0.091 4.219 4.320 -0.016 0.000 0.206 213 K C 0.665 177.262 176.600 -0.006 0.000 1.050 213 K CA 1.011 57.100 56.287 -0.330 0.000 0.935 213 K CB 0.229 32.160 32.500 -0.948 0.000 0.715 213 K HN 0.634 nan 8.250 nan 0.000 0.439 214 E N 2.459 122.612 120.200 -0.079 0.000 2.194 214 E HA 0.155 4.496 4.350 -0.016 0.000 0.284 214 E C -2.361 174.261 176.600 0.037 0.000 1.035 214 E CA -2.485 53.907 56.400 -0.014 0.000 0.836 214 E CB 1.082 30.743 29.700 -0.065 0.000 1.070 214 E HN 0.172 nan 8.360 nan 0.000 0.401 215 P HA 0.183 nan 4.420 nan 0.000 0.278 215 P C -0.226 177.107 177.300 0.055 0.000 1.258 215 P CA -0.341 62.785 63.100 0.044 0.000 0.811 215 P CB 0.943 32.636 31.700 -0.013 0.000 1.063 216 I N -2.381 118.228 120.570 0.065 0.000 2.676 216 I HA 0.542 4.702 4.170 -0.016 0.000 0.309 216 I C -0.205 175.959 176.117 0.078 0.000 0.990 216 I CA -0.793 60.547 61.300 0.066 0.000 1.168 216 I CB 1.592 39.637 38.000 0.076 0.000 1.343 216 I HN 0.076 nan 8.210 nan 0.000 0.482 217 S N 3.040 118.778 115.700 0.063 0.000 2.489 217 S HA 0.692 5.153 4.470 -0.016 0.000 0.291 217 S C -0.277 174.346 174.600 0.038 0.000 1.151 217 S CA -0.661 57.572 58.200 0.055 0.000 1.082 217 S CB 1.758 64.985 63.200 0.044 0.000 1.019 217 S HN 0.643 nan 8.310 nan 0.000 0.492 218 V N 0.514 120.437 119.914 0.014 0.000 3.040 218 V HA 0.888 4.998 4.120 -0.016 0.000 0.312 218 V C 0.028 176.099 176.094 -0.039 0.000 1.115 218 V CA -1.104 61.182 62.300 -0.024 0.000 0.998 218 V CB 1.598 33.366 31.823 -0.091 0.000 1.042 218 V HN 0.855 nan 8.190 nan 0.000 0.433 219 S N 1.433 117.105 115.700 -0.046 0.000 2.632 219 S HA 0.323 4.783 4.470 -0.016 0.000 0.267 219 S C 1.353 175.913 174.600 -0.067 0.000 1.276 219 S CA 0.138 58.314 58.200 -0.040 0.000 0.998 219 S CB 1.226 64.411 63.200 -0.025 0.000 0.953 219 S HN 1.857 nan 8.310 nan 0.000 0.547 220 S N 0.352 116.023 115.700 -0.047 0.000 2.399 220 S HA -0.208 4.253 4.470 -0.016 0.000 0.231 220 S C 1.653 176.218 174.600 -0.060 0.000 1.022 220 S CA 1.214 59.383 58.200 -0.052 0.000 0.983 220 S CB -0.852 62.332 63.200 -0.027 0.000 0.803 220 S HN 0.911 nan 8.310 nan 0.000 0.480 221 E N 1.772 121.945 120.200 -0.046 0.000 2.110 221 E HA -0.199 4.141 4.350 -0.016 0.000 0.193 221 E C 2.187 178.752 176.600 -0.057 0.000 0.988 221 E CA 1.587 57.964 56.400 -0.039 0.000 0.804 221 E CB -0.454 29.232 29.700 -0.023 0.000 0.745 221 E HN 0.749 nan 8.360 nan 0.000 0.458 222 Q N -0.203 119.546 119.800 -0.085 0.000 2.049 222 Q HA -0.082 4.248 4.340 -0.016 0.000 0.198 222 Q C 2.399 178.244 176.000 -0.258 0.000 0.971 222 Q CA 1.431 57.161 55.803 -0.121 0.000 0.833 222 Q CB -0.203 28.455 28.738 -0.133 0.000 0.896 222 Q HN 0.303 nan 8.270 nan 0.000 0.434 223 V N 1.071 120.782 119.914 -0.339 0.000 2.407 223 V HA -0.209 3.901 4.120 -0.016 0.000 0.248 223 V C 2.067 178.027 176.094 -0.224 0.000 1.055 223 V CA 1.259 63.283 62.300 -0.459 0.000 1.049 223 V CB -0.276 31.371 31.823 -0.293 0.000 0.662 223 V HN 0.325 nan 8.190 nan 0.000 0.455 224 L N 0.493 121.651 121.223 -0.108 0.000 2.083 224 L HA -0.124 4.206 4.340 -0.016 0.000 0.209 224 L C 2.459 179.320 176.870 -0.014 0.000 1.083 224 L CA 1.959 56.778 54.840 -0.036 0.000 0.752 224 L CB -0.866 41.179 42.059 -0.023 0.000 0.899 224 L HN 0.221 nan 8.230 nan 0.000 0.433 225 K N -0.861 119.533 120.400 -0.010 0.000 2.097 225 K HA -0.120 4.191 4.320 -0.016 0.000 0.206 225 K C 2.103 178.708 176.600 0.008 0.000 1.049 225 K CA 1.318 57.606 56.287 0.002 0.000 0.933 225 K CB -0.752 31.751 32.500 0.005 0.000 0.717 225 K HN 0.253 nan 8.250 nan 0.000 0.442 226 F N 1.622 121.342 119.950 -0.383 0.000 2.134 226 F HA -0.110 4.418 4.527 0.001 0.000 0.299 226 F C 2.174 177.801 175.800 -0.288 0.000 1.097 226 F CA 1.158 58.775 58.000 -0.638 0.000 1.264 226 F CB -0.545 37.653 39.000 -1.337 0.000 1.001 226 F HN -0.004 nan 8.300 nan 0.000 0.479 227 R N 0.133 120.682 120.500 0.082 0.000 2.357 227 R HA -0.074 4.256 4.340 -0.016 0.000 0.202 227 R C 1.584 177.963 176.300 0.132 0.000 1.047 227 R CA 0.571 56.810 56.100 0.231 0.000 1.034 227 R CB -0.228 30.181 30.300 0.182 0.000 0.875 227 R HN 0.293 nan 8.270 nan 0.000 0.473 228 K N 0.227 120.663 120.400 0.060 0.000 2.393 228 K HA 0.135 4.446 4.320 -0.016 0.000 0.193 228 K C 0.443 177.046 176.600 0.004 0.000 1.026 228 K CA 0.038 56.338 56.287 0.021 0.000 1.064 228 K CB 0.339 32.833 32.500 -0.009 0.000 0.833 228 K HN 0.090 nan 8.250 nan 0.000 0.521 229 L N 1.697 122.934 121.223 0.022 0.000 2.474 229 L HA 0.007 4.338 4.340 -0.016 0.000 0.259 229 L C 0.097 176.950 176.870 -0.029 0.000 1.232 229 L CA -0.083 54.760 54.840 0.004 0.000 0.821 229 L CB 0.155 42.262 42.059 0.080 0.000 1.108 229 L HN 0.065 nan 8.230 nan 0.000 0.495 230 N N -0.442 118.232 118.700 -0.043 0.000 2.269 230 N HA 0.286 5.016 4.740 -0.016 0.000 0.304 230 N C 0.135 175.629 175.510 -0.027 0.000 1.072 230 N CA -0.590 52.429 53.050 -0.052 0.000 0.802 230 N CB 1.496 39.982 38.487 -0.001 0.000 1.348 230 N HN 0.309 nan 8.380 nan 0.000 0.484 231 F N 0.253 120.216 119.950 0.022 0.000 2.234 231 F HA 0.016 4.537 4.527 -0.011 0.000 0.296 231 F C 1.495 177.257 175.800 -0.064 0.000 1.089 231 F CA 0.355 58.341 58.000 -0.023 0.000 1.343 231 F CB -0.225 38.772 39.000 -0.006 0.000 1.040 231 F HN 0.458 nan 8.300 nan 0.000 0.498 232 N N 0.738 119.532 118.700 0.158 0.000 2.399 232 N HA 0.172 4.903 4.740 -0.016 0.000 0.250 232 N C 0.486 176.005 175.510 0.014 0.000 1.272 232 N CA 0.355 53.439 53.050 0.058 0.000 0.928 232 N CB 0.633 39.152 38.487 0.053 0.000 1.158 232 N HN 0.106 nan 8.380 nan 0.000 0.463 233 G N -0.864 107.929 108.800 -0.011 0.000 2.557 233 G HA2 0.133 4.083 3.960 -0.016 0.000 0.292 233 G HA3 0.133 4.083 3.960 -0.016 0.000 0.292 233 G C -0.627 174.263 174.900 -0.016 0.000 1.237 233 G CA -0.612 44.475 45.100 -0.023 0.000 0.978 233 G HN 0.748 nan 8.290 nan 0.000 0.498 234 E N -0.349 119.839 120.200 -0.020 0.000 2.328 234 E HA 0.399 4.739 4.350 -0.016 0.000 0.265 234 E C 1.156 177.747 176.600 -0.015 0.000 1.057 234 E CA 0.895 57.285 56.400 -0.018 0.000 0.916 234 E CB -0.121 29.566 29.700 -0.021 0.000 0.993 234 E HN 0.838 nan 8.360 nan 0.000 0.446 235 G N 4.270 113.064 108.800 -0.010 0.000 2.905 235 G HA2 -0.265 3.686 3.960 -0.016 0.000 0.199 235 G HA3 -0.265 3.686 3.960 -0.016 0.000 0.199 235 G C -0.083 174.814 174.900 -0.005 0.000 1.370 235 G CA -0.039 45.056 45.100 -0.009 0.000 0.966 235 G HN 0.676 nan 8.290 nan 0.000 0.522 236 E N 2.294 122.490 120.200 -0.005 0.000 2.428 236 E HA 0.428 4.768 4.350 -0.016 0.000 0.257 236 E C -2.455 174.150 176.600 0.008 0.000 1.197 236 E CA -1.286 55.113 56.400 -0.001 0.000 0.974 236 E CB -0.129 29.569 29.700 -0.004 0.000 0.976 236 E HN 0.265 nan 8.360 nan 0.000 0.463 237 P HA -0.099 nan 4.420 nan 0.000 0.264 237 P C -0.620 176.700 177.300 0.033 0.000 1.183 237 P CA 0.423 63.536 63.100 0.022 0.000 0.763 237 P CB 0.384 32.099 31.700 0.024 0.000 0.807 238 E N 2.884 123.104 120.200 0.034 0.000 2.366 238 E HA -0.020 4.321 4.350 -0.016 0.000 0.266 238 E C -0.571 176.069 176.600 0.065 0.000 1.015 238 E CA 0.171 56.596 56.400 0.041 0.000 0.906 238 E CB 0.222 29.941 29.700 0.031 0.000 0.979 238 E HN 0.379 nan 8.360 nan 0.000 0.443 239 E N 5.288 125.542 120.200 0.091 0.000 2.518 239 E HA 0.192 4.533 4.350 -0.016 0.000 0.240 239 E C -0.620 176.055 176.600 0.126 0.000 0.996 239 E CA -0.389 56.103 56.400 0.153 0.000 0.768 239 E CB 0.976 30.811 29.700 0.225 0.000 1.329 239 E HN 0.515 nan 8.360 nan 0.000 0.408 240 L N 2.744 124.006 121.223 0.064 0.000 2.615 240 L HA -0.021 4.310 4.340 -0.016 0.000 0.284 240 L C 0.706 177.418 176.870 -0.264 0.000 1.237 240 L CA 0.664 55.488 54.840 -0.027 0.000 0.905 240 L CB 0.084 42.163 42.059 0.034 0.000 1.149 240 L HN 0.539 nan 8.230 nan 0.000 0.499 241 M N 6.453 125.767 119.600 -0.476 0.000 2.557 241 M HA 0.362 4.832 4.480 -0.016 0.000 0.328 241 M C -0.739 175.295 176.300 -0.444 0.000 1.423 241 M CA -0.299 54.325 55.300 -1.128 0.000 1.418 241 M CB -0.094 32.123 32.600 -0.639 0.000 1.381 241 M HN 0.459 nan 8.290 nan 0.000 0.467 242 V N 0.972 120.646 119.914 -0.399 0.000 3.147 242 V HA 0.546 4.656 4.120 -0.016 0.000 0.306 242 V C -0.472 175.616 176.094 -0.009 0.000 1.209 242 V CA -0.988 61.261 62.300 -0.085 0.000 1.023 242 V CB 1.946 33.854 31.823 0.142 0.000 1.059 242 V HN 0.744 nan 8.190 nan 0.000 0.435 243 D N 2.233 122.661 120.400 0.048 0.000 2.699 243 D HA -0.149 4.481 4.640 -0.016 0.000 0.239 243 D C 0.209 176.399 176.300 -0.184 0.000 1.136 243 D CA 1.370 55.485 54.000 0.190 0.000 0.668 243 D CB -0.843 40.060 40.800 0.172 0.000 1.060 243 D HN 1.068 nan 8.370 nan 0.000 0.429 244 N N 0.425 118.918 118.700 -0.344 0.000 2.994 244 N HA 0.079 4.810 4.740 -0.016 0.000 0.306 244 N C -0.131 175.079 175.510 -0.499 0.000 1.348 244 N CA -0.563 51.865 53.050 -1.036 0.000 1.109 244 N CB -0.412 37.628 38.487 -0.745 0.000 1.415 244 N HN 0.413 nan 8.380 nan 0.000 0.529 245 W N -0.521 120.670 121.300 -0.181 0.000 2.736 245 W HA 0.543 5.195 4.660 -0.013 0.000 0.335 245 W C -0.485 176.205 176.519 0.285 0.000 1.059 245 W CA -1.071 56.362 57.345 0.147 0.000 1.226 245 W CB 0.743 30.265 29.460 0.104 0.000 1.416 245 W HN -0.128 nan 8.180 nan 0.000 0.505 246 R N 3.022 123.791 120.500 0.447 0.000 2.404 246 R HA 0.450 4.781 4.340 -0.016 0.000 0.291 246 R C -2.265 174.194 176.300 0.266 0.000 1.025 246 R CA -1.392 54.847 56.100 0.231 0.000 0.991 246 R CB 1.289 31.755 30.300 0.277 0.000 1.053 246 R HN 0.115 nan 8.270 nan 0.000 0.479 247 P HA 0.094 nan 4.420 nan 0.000 0.274 247 P C -1.197 176.158 177.300 0.091 0.000 1.256 247 P CA -0.315 62.922 63.100 0.229 0.000 0.795 247 P CB 0.698 32.458 31.700 0.099 0.000 1.038 248 A N 1.678 124.537 122.820 0.066 0.000 2.540 248 A HA 0.142 4.453 4.320 -0.016 0.000 0.239 248 A C 0.223 177.787 177.584 -0.034 0.000 1.061 248 A CA 0.280 52.302 52.037 -0.025 0.000 0.758 248 A CB -0.429 18.551 19.000 -0.034 0.000 0.991 248 A HN 0.396 nan 8.150 nan 0.000 0.502 249 Q N 0.790 120.557 119.800 -0.054 0.000 2.240 249 Q HA 0.480 4.811 4.340 -0.016 0.000 0.260 249 Q C -2.499 173.474 176.000 -0.045 0.000 1.018 249 Q CA -2.029 53.752 55.803 -0.037 0.000 0.898 249 Q CB 0.057 28.787 28.738 -0.012 0.000 1.301 249 Q HN 0.482 nan 8.270 nan 0.000 0.469 250 P HA 0.012 nan 4.420 nan 0.000 0.268 250 P C 0.445 177.726 177.300 -0.032 0.000 1.204 250 P CA -0.124 62.957 63.100 -0.033 0.000 0.768 250 P CB 0.496 32.182 31.700 -0.022 0.000 0.842 251 L N 3.364 124.557 121.223 -0.050 0.000 2.217 251 L HA -0.102 4.228 4.340 -0.016 0.000 0.211 251 L C 1.045 177.910 176.870 -0.009 0.000 1.107 251 L CA 1.607 56.415 54.840 -0.054 0.000 0.783 251 L CB -0.615 41.395 42.059 -0.082 0.000 0.919 251 L HN 0.329 nan 8.230 nan 0.000 0.442 252 K N -0.744 119.652 120.400 -0.007 0.000 1.957 252 K HA -0.300 4.011 4.320 -0.016 0.000 0.155 252 K C 0.594 177.201 176.600 0.011 0.000 1.342 252 K CA 1.769 58.060 56.287 0.007 0.000 0.382 252 K CB -1.741 30.772 32.500 0.022 0.000 0.664 252 K HN 0.306 nan 8.250 nan 0.000 0.799 253 N N 2.780 121.495 118.700 0.024 0.000 2.378 253 N HA 0.072 4.803 4.740 -0.016 0.000 0.243 253 N C 0.009 175.543 175.510 0.040 0.000 1.137 253 N CA 0.206 53.272 53.050 0.026 0.000 0.862 253 N CB 0.281 38.784 38.487 0.027 0.000 1.116 253 N HN 0.194 nan 8.380 nan 0.000 0.499 254 R N 0.169 120.697 120.500 0.046 0.000 2.674 254 R HA 0.394 4.724 4.340 -0.016 0.000 0.266 254 R C 0.039 176.373 176.300 0.056 0.000 1.016 254 R CA -0.447 55.698 56.100 0.075 0.000 1.062 254 R CB 1.437 31.812 30.300 0.125 0.000 1.142 254 R HN 0.062 nan 8.270 nan 0.000 0.517 255 Q N 1.024 120.874 119.800 0.084 0.000 2.342 255 Q HA 0.466 4.796 4.340 -0.016 0.000 0.267 255 Q C -0.870 175.201 176.000 0.118 0.000 1.038 255 Q CA -0.626 55.218 55.803 0.069 0.000 0.832 255 Q CB 2.567 31.342 28.738 0.061 0.000 1.323 255 Q HN 0.410 nan 8.270 nan 0.000 0.448 256 I N 2.403 123.026 120.570 0.087 0.000 2.362 256 I HA 0.347 4.508 4.170 -0.016 0.000 0.289 256 I C -0.422 175.794 176.117 0.166 0.000 0.994 256 I CA -0.583 60.809 61.300 0.153 0.000 1.158 256 I CB 1.228 39.255 38.000 0.045 0.000 1.315 256 I HN 0.313 nan 8.210 nan 0.000 0.451 257 K N 4.816 125.348 120.400 0.220 0.000 2.123 257 K HA 0.785 5.095 4.320 -0.016 0.000 0.259 257 K C -0.560 176.163 176.600 0.206 0.000 0.960 257 K CA -0.638 55.743 56.287 0.157 0.000 0.872 257 K CB 2.240 34.802 32.500 0.104 0.000 1.079 257 K HN 0.661 nan 8.250 nan 0.000 0.440 258 A N 0.810 123.669 122.820 0.066 0.000 2.317 258 A HA 0.272 4.582 4.320 -0.016 0.000 0.327 258 A C 0.693 178.132 177.584 -0.242 0.000 1.178 258 A CA -0.619 51.341 52.037 -0.129 0.000 0.817 258 A CB 0.909 19.686 19.000 -0.373 0.000 1.189 258 A HN 0.789 nan 8.150 nan 0.000 0.489 259 S N 0.914 116.384 115.700 -0.382 0.000 2.558 259 S HA 0.260 4.721 4.470 -0.016 0.000 0.217 259 S C 0.148 174.803 174.600 0.091 0.000 0.975 259 S CA 0.190 58.184 58.200 -0.344 0.000 0.912 259 S CB -0.692 61.867 63.200 -1.068 0.000 0.776 259 S HN 1.022 nan 8.310 nan 0.000 0.526 260 F N -0.229 119.682 119.950 -0.064 0.000 2.593 260 F HA 0.916 5.435 4.527 -0.013 0.000 0.320 260 F C -0.166 175.500 175.800 -0.224 0.000 1.060 260 F CA -1.364 56.568 58.000 -0.113 0.000 0.940 260 F CB 0.854 39.727 39.000 -0.212 0.000 1.268 260 F HN -0.185 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.175 120.400 -0.375 0.000 2.780 261 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 261 K CA 0.000 55.985 56.287 -0.503 0.000 0.838 261 K CB 0.000 32.338 32.500 -0.270 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543