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 1uug_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPYFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APHPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQRG ETPIDWMPVL PA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.763 176.870 -0.179 0.000 1.165 5 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 5 L CB 0.000 41.952 42.059 -0.179 0.000 0.961 6 T N -2.701 111.760 114.554 -0.155 0.000 2.940 6 T HA 0.711 nan 4.350 nan 0.000 0.288 6 T C 0.341 174.978 174.700 -0.105 0.000 1.045 6 T CA -1.770 60.255 62.100 -0.125 0.000 1.018 6 T CB 2.648 71.535 68.868 0.033 0.000 1.151 6 T HN -0.302 8.029 8.240 -0.135 -0.172 0.529 7 W N 1.644 122.989 121.300 0.075 0.000 2.363 7 W HA -0.420 nan 4.660 nan 0.000 0.296 7 W C 1.476 178.012 176.519 0.029 0.000 1.212 7 W CA 4.210 61.594 57.345 0.064 0.000 1.260 7 W CB 0.038 29.570 29.460 0.120 0.000 1.131 7 W HN 0.542 9.112 8.180 0.131 -0.311 0.530 8 H N -1.214 117.960 119.070 0.174 0.000 2.353 8 H HA -0.421 nan 4.556 nan 0.000 0.298 8 H C 1.450 176.789 175.328 0.019 0.000 1.103 8 H CA 3.625 59.709 56.048 0.061 0.000 1.293 8 H CB -0.432 29.353 29.762 0.039 0.000 1.372 8 H HN 0.052 8.539 8.280 0.370 0.015 0.501 9 D N -2.289 117.972 120.400 -0.231 0.000 2.097 9 D HA -0.195 nan 4.640 nan 0.000 0.197 9 D C 2.593 178.784 176.300 -0.181 0.000 0.984 9 D CA 2.705 56.522 54.000 -0.306 0.000 0.826 9 D CB 0.069 40.735 40.800 -0.224 0.000 0.973 9 D HN -0.607 7.718 8.370 -0.075 0.000 0.460 10 V N -4.449 115.399 119.914 -0.111 0.000 2.548 10 V HA -0.041 nan 4.120 nan 0.000 0.249 10 V C 1.543 177.653 176.094 0.026 0.000 1.055 10 V CA 2.514 64.776 62.300 -0.063 0.000 1.065 10 V CB -0.359 31.417 31.823 -0.078 0.000 0.681 10 V HN -0.740 7.398 8.190 -0.087 0.000 0.462 11 L N -2.233 119.026 121.223 0.061 0.000 2.591 11 L HA 0.110 nan 4.340 nan 0.000 0.228 11 L C 1.175 178.024 176.870 -0.036 0.000 1.133 11 L CA 0.023 54.882 54.840 0.032 0.000 0.880 11 L CB -0.846 41.236 42.059 0.040 0.000 1.033 11 L HN 0.115 8.400 8.230 0.092 0.000 0.450 12 A N 0.127 122.922 122.820 -0.042 0.000 1.903 12 A HA -0.402 nan 4.320 nan 0.000 0.219 12 A C 1.636 179.190 177.584 -0.049 0.000 1.191 12 A CA 3.354 55.362 52.037 -0.048 0.000 0.638 12 A CB -0.782 18.162 19.000 -0.093 0.000 0.823 12 A HN -0.532 7.518 8.150 -0.054 0.068 0.451 13 E N -2.484 117.695 120.200 -0.035 0.000 2.072 13 E HA -0.242 nan 4.350 nan 0.000 0.191 13 E C 2.903 179.483 176.600 -0.033 0.000 0.985 13 E CA 2.909 59.298 56.400 -0.019 0.000 0.801 13 E CB -0.252 29.452 29.700 0.006 0.000 0.750 13 E HN 0.205 8.547 8.360 -0.030 0.000 0.452 14 E N -0.589 119.582 120.200 -0.049 0.000 2.118 14 E HA -0.282 nan 4.350 nan 0.000 0.195 14 E C 2.525 178.934 176.600 -0.319 0.000 0.992 14 E CA 2.692 59.041 56.400 -0.085 0.000 0.804 14 E CB -0.528 29.157 29.700 -0.025 0.000 0.741 14 E HN 0.193 8.532 8.360 -0.034 0.000 0.458 15 K N -1.693 118.462 120.400 -0.409 0.000 2.442 15 K HA -0.220 nan 4.320 nan 0.000 0.198 15 K C 1.709 178.237 176.600 -0.120 0.000 1.044 15 K CA 2.053 58.043 56.287 -0.495 0.000 0.948 15 K CB -0.438 31.871 32.500 -0.318 0.000 0.762 15 K HN -0.451 7.632 8.250 -0.279 0.000 0.472 16 Q N -2.719 117.033 119.800 -0.080 0.000 2.408 16 Q HA -0.052 nan 4.340 nan 0.000 0.205 16 Q C -0.369 175.636 176.000 0.009 0.000 0.919 16 Q CA 0.500 56.295 55.803 -0.014 0.000 0.932 16 Q CB 0.711 29.444 28.738 -0.008 0.000 1.058 16 Q HN -0.558 7.462 8.270 -0.101 0.190 0.517 17 Q N 0.366 120.172 119.800 0.009 0.000 2.337 17 Q HA 0.117 nan 4.340 nan 0.000 0.270 17 Q C -0.759 175.251 176.000 0.018 0.000 1.002 17 Q CA -1.629 54.212 55.803 0.063 0.000 0.888 17 Q CB -0.820 28.022 28.738 0.173 0.000 1.222 17 Q HN -0.593 7.491 8.270 -0.037 0.164 0.400 18 P HA -0.212 nan 4.420 nan 0.000 0.215 18 P C 0.414 177.707 177.300 -0.012 0.000 1.157 18 P CA 2.900 66.014 63.100 0.025 0.000 0.874 18 P CB -0.149 31.585 31.700 0.056 0.000 0.790 19 Y N -3.134 117.175 120.300 0.014 0.000 2.165 19 Y HA -0.404 nan 4.550 nan 0.000 0.286 19 Y C 1.506 177.378 175.900 -0.047 0.000 1.155 19 Y CA 2.277 60.367 58.100 -0.017 0.000 1.164 19 Y CB -1.093 37.374 38.460 0.012 0.000 0.978 19 Y HN -0.137 8.320 8.280 0.296 0.000 0.513 20 F N 0.329 119.464 119.950 -1.359 0.000 2.134 20 F HA -0.349 nan 4.527 nan 0.000 0.299 20 F C 1.066 176.523 175.800 -0.571 0.000 1.097 20 F CA 3.102 60.463 58.000 -1.065 0.000 1.264 20 F CB 0.278 38.739 39.000 -0.898 0.000 1.001 20 F HN -0.911 6.722 8.300 -1.112 0.000 0.479 21 L N -2.193 118.834 121.223 -0.327 0.000 2.141 21 L HA -0.536 nan 4.340 nan 0.000 0.209 21 L C 2.156 178.827 176.870 -0.331 0.000 1.094 21 L CA 3.079 57.745 54.840 -0.290 0.000 0.763 21 L CB -0.694 41.300 42.059 -0.108 0.000 0.908 21 L HN -0.089 8.037 8.230 -0.174 0.000 0.437 22 N N -0.960 117.563 118.700 -0.295 0.000 2.409 22 N HA -0.181 nan 4.740 nan 0.000 0.179 22 N C 2.096 177.399 175.510 -0.345 0.000 1.032 22 N CA 3.462 56.364 53.050 -0.248 0.000 0.898 22 N CB 0.119 38.515 38.487 -0.151 0.000 0.971 22 N HN 0.077 8.190 8.380 -0.269 0.106 0.441 23 T N 4.457 118.701 114.554 -0.517 0.000 2.737 23 T HA -0.214 nan 4.350 nan 0.000 0.265 23 T C 1.829 176.120 174.700 -0.682 0.000 1.038 23 T CA 4.794 66.474 62.100 -0.699 0.000 1.144 23 T CB -0.361 67.866 68.868 -1.068 0.000 0.866 23 T HN -0.303 7.503 8.240 -0.559 0.099 0.434 24 L N 0.112 120.920 121.223 -0.693 0.000 2.083 24 L HA -0.276 nan 4.340 nan 0.000 0.209 24 L C 1.825 178.528 176.870 -0.279 0.000 1.083 24 L CA 3.199 57.766 54.840 -0.455 0.000 0.752 24 L CB -0.829 40.966 42.059 -0.440 0.000 0.899 24 L HN -0.440 7.292 8.230 -0.830 0.000 0.433 25 Q N -1.081 118.556 119.800 -0.271 0.000 2.046 25 Q HA -0.292 nan 4.340 nan 0.000 0.200 25 Q C 2.434 178.336 176.000 -0.163 0.000 0.975 25 Q CA 3.227 58.922 55.803 -0.181 0.000 0.836 25 Q CB -0.699 27.942 28.738 -0.161 0.000 0.896 25 Q HN -0.203 7.773 8.270 -0.328 0.096 0.428 26 T N 3.694 118.123 114.554 -0.209 0.000 2.720 26 T HA -0.328 nan 4.350 nan 0.000 0.268 26 T C 2.133 176.737 174.700 -0.160 0.000 1.037 26 T CA 4.960 66.948 62.100 -0.186 0.000 1.144 26 T CB -0.460 68.260 68.868 -0.246 0.000 0.864 26 T HN -0.054 8.030 8.240 -0.260 0.000 0.444 27 V N 1.310 121.109 119.914 -0.192 0.000 2.295 27 V HA -0.410 nan 4.120 nan 0.000 0.246 27 V C 1.490 177.563 176.094 -0.035 0.000 1.049 27 V CA 4.372 66.619 62.300 -0.089 0.000 1.024 27 V CB -1.108 30.689 31.823 -0.043 0.000 0.648 27 V HN -0.324 7.710 8.190 -0.260 0.000 0.447 28 A N -1.526 121.259 122.820 -0.059 0.000 1.908 28 A HA -0.414 nan 4.320 nan 0.000 0.218 28 A C 2.169 179.732 177.584 -0.034 0.000 1.181 28 A CA 3.522 55.536 52.037 -0.038 0.000 0.627 28 A CB -0.836 18.134 19.000 -0.050 0.000 0.818 28 A HN 0.151 8.244 8.150 -0.095 0.000 0.445 29 S N -1.041 114.630 115.700 -0.048 0.000 2.382 29 S HA -0.401 nan 4.470 nan 0.000 0.228 29 S C 2.468 177.054 174.600 -0.024 0.000 1.027 29 S CA 3.710 61.887 58.200 -0.038 0.000 0.991 29 S CB -0.122 63.049 63.200 -0.049 0.000 0.823 29 S HN 0.172 8.440 8.310 -0.069 0.000 0.469 30 E N 1.807 121.997 120.200 -0.017 0.000 2.072 30 E HA -0.306 nan 4.350 nan 0.000 0.190 30 E C 2.305 178.905 176.600 0.000 0.000 0.982 30 E CA 3.177 59.579 56.400 0.004 0.000 0.803 30 E CB -0.227 29.501 29.700 0.047 0.000 0.755 30 E HN -0.261 7.986 8.360 -0.027 0.097 0.453 31 R N -1.421 119.080 120.500 0.002 0.000 2.096 31 R HA -0.305 nan 4.340 nan 0.000 0.235 31 R C 3.267 179.562 176.300 -0.008 0.000 1.127 31 R CA 3.365 59.462 56.100 -0.004 0.000 0.968 31 R CB -0.160 30.143 30.300 0.004 0.000 0.861 31 R HN 0.013 8.286 8.270 0.004 0.000 0.440 32 Q N -0.640 119.154 119.800 -0.009 0.000 2.167 32 Q HA -0.185 nan 4.340 nan 0.000 0.202 32 Q C 1.703 177.697 176.000 -0.011 0.000 0.970 32 Q CA 2.501 58.298 55.803 -0.010 0.000 0.855 32 Q CB 0.061 28.791 28.738 -0.012 0.000 0.911 32 Q HN -0.291 7.962 8.270 -0.011 0.010 0.438 33 S N -3.372 112.321 115.700 -0.012 0.000 2.671 33 S HA 0.005 nan 4.470 nan 0.000 0.220 33 S C 0.481 175.073 174.600 -0.013 0.000 0.951 33 S CA 0.246 58.439 58.200 -0.012 0.000 0.932 33 S CB 0.154 63.346 63.200 -0.013 0.000 0.777 33 S HN -0.530 7.678 8.310 -0.012 0.094 0.508 34 G N 0.362 109.153 108.800 -0.014 0.000 2.157 34 G HA2 -0.389 nan 3.960 nan 0.000 0.239 34 G HA3 -0.389 nan 3.960 nan 0.000 0.239 34 G C -1.137 173.747 174.900 -0.028 0.000 0.982 34 G CA 0.169 45.258 45.100 -0.017 0.000 0.650 34 G HN -0.582 7.609 8.290 -0.013 0.091 0.527 35 V N 1.730 121.626 119.914 -0.031 0.000 2.461 35 V HA 0.003 nan 4.120 nan 0.000 0.275 35 V C 0.239 176.284 176.094 -0.081 0.000 1.047 35 V CA 0.414 62.684 62.300 -0.050 0.000 0.955 35 V CB -0.180 31.622 31.823 -0.035 0.000 0.988 35 V HN -0.410 7.766 8.190 -0.023 0.000 0.471 36 T N 8.887 123.362 114.554 -0.131 0.000 2.814 36 T HA 0.164 nan 4.350 nan 0.000 0.297 36 T C -1.307 173.176 174.700 -0.361 0.000 0.956 36 T CA 0.719 62.685 62.100 -0.223 0.000 1.123 36 T CB 0.160 68.877 68.868 -0.251 0.000 0.902 36 T HN 0.335 8.504 8.240 -0.119 0.000 0.528 37 I N 4.649 125.019 120.570 -0.332 0.000 2.545 37 I HA 0.591 nan 4.170 nan 0.000 0.292 37 I C -1.502 174.467 176.117 -0.247 0.000 1.040 37 I CA -1.124 60.002 61.300 -0.290 0.000 1.068 37 I CB 3.457 41.428 38.000 -0.049 0.000 1.251 37 I HN 0.210 8.285 8.210 -0.226 0.000 0.424 38 Y N 4.717 125.026 120.300 0.015 0.000 2.446 38 Y HA 0.473 nan 4.550 nan 0.000 0.338 38 Y C -2.286 173.606 175.900 -0.013 0.000 1.055 38 Y CA -3.077 55.033 58.100 0.016 0.000 1.101 38 Y CB 0.818 39.298 38.460 0.033 0.000 1.221 38 Y HN 0.549 8.758 8.280 -0.119 0.000 0.460 39 P HA 0.224 nan 4.420 nan 0.000 0.275 39 P C -1.870 175.526 177.300 0.160 0.000 1.270 39 P CA -1.644 61.560 63.100 0.174 0.000 0.791 39 P CB -0.864 30.880 31.700 0.072 0.000 1.089 40 P HA -0.113 nan 4.420 nan 0.000 0.266 40 P C 0.796 178.141 177.300 0.076 0.000 1.186 40 P CA 0.962 64.130 63.100 0.115 0.000 0.767 40 P CB 0.225 31.991 31.700 0.111 0.000 0.820 41 Q N 4.356 124.196 119.800 0.066 0.000 2.152 41 Q HA -0.398 nan 4.340 nan 0.000 0.206 41 Q C 1.885 177.930 176.000 0.075 0.000 0.985 41 Q CA 3.454 59.294 55.803 0.061 0.000 0.863 41 Q CB -0.455 28.322 28.738 0.064 0.000 0.904 41 Q HN 0.742 9.052 8.270 0.067 0.000 0.422 42 K N -4.857 115.591 120.400 0.080 0.000 2.283 42 K HA -0.182 nan 4.320 nan 0.000 0.202 42 K C 0.985 177.640 176.600 0.091 0.000 1.048 42 K CA 2.234 58.576 56.287 0.091 0.000 0.948 42 K CB -0.800 31.749 32.500 0.082 0.000 0.742 42 K HN 0.008 8.289 8.250 0.075 0.014 0.458 43 D N -1.859 118.584 120.400 0.072 0.000 2.367 43 D HA 0.229 nan 4.640 nan 0.000 0.207 43 D C 1.077 177.363 176.300 -0.024 0.000 1.034 43 D CA 1.016 55.050 54.000 0.056 0.000 0.861 43 D CB 1.326 42.188 40.800 0.102 0.000 0.943 43 D HN -0.359 7.896 8.370 0.069 0.156 0.515 44 V N 0.174 120.033 119.914 -0.092 0.000 2.363 44 V HA -0.349 nan 4.120 nan 0.000 0.254 44 V C 0.791 176.591 176.094 -0.491 0.000 1.074 44 V CA 3.564 65.654 62.300 -0.350 0.000 1.069 44 V CB -0.280 31.244 31.823 -0.498 0.000 0.659 44 V HN -0.806 7.364 8.190 -0.034 0.000 0.455 45 F N -5.744 114.227 119.950 0.035 0.000 2.684 45 F HA 0.244 nan 4.527 nan 0.000 0.298 45 F C 0.427 176.259 175.800 0.053 0.000 1.120 45 F CA -1.340 56.747 58.000 0.145 0.000 1.332 45 F CB -0.613 38.476 39.000 0.147 0.000 0.986 45 F HN -0.558 7.774 8.300 0.090 0.022 0.524 46 N N 2.708 121.401 118.700 -0.012 0.000 2.205 46 N HA -0.384 nan 4.740 nan 0.000 0.186 46 N C 1.503 176.816 175.510 -0.328 0.000 1.015 46 N CA 3.317 56.195 53.050 -0.286 0.000 0.862 46 N CB -0.684 37.638 38.487 -0.275 0.000 0.986 46 N HN 0.151 8.350 8.380 -0.043 0.155 0.429 47 A N -0.444 122.252 122.820 -0.207 0.000 1.978 47 A HA -0.246 nan 4.320 nan 0.000 0.220 47 A C 2.210 179.618 177.584 -0.294 0.000 1.170 47 A CA 2.880 54.754 52.037 -0.271 0.000 0.636 47 A CB -0.779 17.942 19.000 -0.465 0.000 0.810 47 A HN -0.375 7.655 8.150 -0.172 0.017 0.448 48 F N -3.205 116.698 119.950 -0.078 0.000 2.367 48 F HA -0.247 nan 4.527 nan 0.000 0.298 48 F C 0.602 176.455 175.800 0.088 0.000 1.094 48 F CA 2.599 60.537 58.000 -0.102 0.000 1.409 48 F CB -0.266 38.572 39.000 -0.270 0.000 1.064 48 F HN -0.614 7.639 8.300 -0.037 0.025 0.528 49 R N -2.325 118.246 120.500 0.118 0.000 2.062 49 R HA -0.167 nan 4.340 nan 0.000 0.229 49 R C 1.433 177.827 176.300 0.155 0.000 1.128 49 R CA 2.451 58.581 56.100 0.050 0.000 0.960 49 R CB 0.049 30.243 30.300 -0.177 0.000 0.855 49 R HN -0.475 7.703 8.270 0.021 0.105 0.432 50 F N -5.266 114.789 119.950 0.176 0.000 2.456 50 F HA -0.012 nan 4.527 nan 0.000 0.298 50 F C 0.517 176.410 175.800 0.155 0.000 1.104 50 F CA 0.407 58.495 58.000 0.146 0.000 1.435 50 F CB 0.315 39.385 39.000 0.117 0.000 1.078 50 F HN -0.467 7.692 8.300 -0.235 0.000 0.546 51 T N 1.914 116.678 114.554 0.350 0.000 2.934 51 T HA 0.188 nan 4.350 nan 0.000 0.328 51 T C -1.864 173.096 174.700 0.434 0.000 1.068 51 T CA -0.695 61.591 62.100 0.311 0.000 1.018 51 T CB 0.732 69.751 68.868 0.251 0.000 1.009 51 T HN -0.718 7.708 8.240 0.310 0.000 0.471 52 E N 6.326 126.704 120.200 0.297 0.000 2.366 52 E HA 0.067 nan 4.350 nan 0.000 0.266 52 E C 0.974 177.513 176.600 -0.100 0.000 1.051 52 E CA -1.433 55.075 56.400 0.180 0.000 0.884 52 E CB 1.206 30.964 29.700 0.096 0.000 1.006 52 E HN 0.291 8.784 8.360 0.223 0.000 0.417 53 L N 5.778 126.577 121.223 -0.707 0.000 1.991 53 L HA -0.352 nan 4.340 nan 0.000 0.221 53 L C 1.294 177.959 176.870 -0.343 0.000 1.079 53 L CA 2.955 57.265 54.840 -0.883 0.000 0.778 53 L CB 0.087 41.496 42.059 -1.084 0.000 0.893 53 L HN 0.546 8.158 8.230 -1.030 0.000 0.437 54 G N -4.938 103.723 108.800 -0.231 0.000 2.559 54 G HA2 -0.299 nan 3.960 nan 0.000 0.216 54 G HA3 -0.299 nan 3.960 nan 0.000 0.216 54 G C 0.231 175.103 174.900 -0.047 0.000 1.126 54 G CA 1.408 46.443 45.100 -0.108 0.000 0.778 54 G HN -0.246 7.891 8.290 -0.255 0.000 0.543 55 D N -1.032 119.350 120.400 -0.030 0.000 2.360 55 D HA 0.126 nan 4.640 nan 0.000 0.210 55 D C -0.004 176.313 176.300 0.028 0.000 1.047 55 D CA 0.124 54.133 54.000 0.015 0.000 0.854 55 D CB 0.957 41.784 40.800 0.046 0.000 0.936 55 D HN -0.130 8.020 8.370 -0.053 0.188 0.514 56 V N 0.938 120.864 119.914 0.021 0.000 2.493 56 V HA -0.246 nan 4.120 nan 0.000 0.292 56 V C 0.354 176.458 176.094 0.017 0.000 1.016 56 V CA 1.412 63.731 62.300 0.031 0.000 1.097 56 V CB -0.840 31.003 31.823 0.033 0.000 0.947 56 V HN -0.619 7.409 8.190 -0.012 0.155 0.479 57 K N 7.427 127.832 120.400 0.008 0.000 2.380 57 K HA 0.306 nan 4.320 nan 0.000 0.200 57 K C -1.012 175.584 176.600 -0.007 0.000 1.201 57 K CA 1.216 57.517 56.287 0.024 0.000 0.916 57 K CB 3.043 35.554 32.500 0.017 0.000 1.187 57 K HN 0.825 8.975 8.250 0.007 0.104 0.498 58 V N -1.430 118.458 119.914 -0.042 0.000 2.789 58 V HA 0.639 nan 4.120 nan 0.000 0.311 58 V C -1.870 174.134 176.094 -0.149 0.000 1.073 58 V CA -1.001 61.250 62.300 -0.081 0.000 0.921 58 V CB 3.631 35.489 31.823 0.059 0.000 1.009 58 V HN -0.405 7.771 8.190 -0.025 0.000 0.426 59 V N 5.145 124.861 119.914 -0.329 0.000 2.487 59 V HA 0.767 nan 4.120 nan 0.000 0.298 59 V C -1.471 174.481 176.094 -0.236 0.000 1.028 59 V CA -1.343 60.758 62.300 -0.333 0.000 0.860 59 V CB 1.920 33.337 31.823 -0.676 0.000 0.991 59 V HN 0.592 8.528 8.190 -0.424 0.000 0.427 60 I N 6.182 126.682 120.570 -0.118 0.000 2.418 60 I HA 0.560 nan 4.170 nan 0.000 0.287 60 I C -1.729 174.359 176.117 -0.049 0.000 1.008 60 I CA -1.343 59.858 61.300 -0.165 0.000 1.104 60 I CB 2.540 40.512 38.000 -0.047 0.000 1.264 60 I HN 0.266 8.445 8.210 -0.050 0.000 0.438 61 L N 7.470 128.645 121.223 -0.080 0.000 2.292 61 L HA 0.479 nan 4.340 nan 0.000 0.284 61 L C -1.041 175.867 176.870 0.064 0.000 1.065 61 L CA -1.135 53.706 54.840 0.002 0.000 0.806 61 L CB 0.725 42.791 42.059 0.013 0.000 1.175 61 L HN -0.385 7.720 8.230 -0.209 0.000 0.431 62 G N 3.404 112.171 108.800 -0.055 0.000 2.735 62 G HA2 0.578 nan 3.960 nan 0.000 0.301 62 G HA3 0.578 nan 3.960 nan 0.000 0.301 62 G C -1.370 173.457 174.900 -0.122 0.000 1.279 62 G CA -1.141 43.812 45.100 -0.246 0.000 1.019 62 G HN 0.692 8.838 8.290 -0.067 0.104 0.497 63 Q N -1.854 117.838 119.800 -0.180 0.000 2.141 63 Q HA 0.142 nan 4.340 nan 0.000 0.207 63 Q C -1.011 174.918 176.000 -0.118 0.000 0.996 63 Q CA 1.924 57.667 55.803 -0.101 0.000 0.850 63 Q CB 1.502 30.145 28.738 -0.159 0.000 0.952 63 Q HN 0.336 8.419 8.270 -0.310 0.000 0.512 64 D N -4.587 115.715 120.400 -0.163 0.000 2.531 64 D HA 0.395 nan 4.640 nan 0.000 0.244 64 D C -2.142 174.012 176.300 -0.244 0.000 1.090 64 D CA -3.198 50.719 54.000 -0.139 0.000 0.989 64 D CB 0.001 40.802 40.800 0.001 0.000 1.433 64 D HN -0.361 7.886 8.370 -0.205 0.000 0.492 65 P HA 0.099 nan 4.420 nan 0.000 0.272 65 P C -0.725 176.460 177.300 -0.191 0.000 1.230 65 P CA -0.202 62.761 63.100 -0.228 0.000 0.788 65 P CB 0.590 32.235 31.700 -0.092 0.000 0.949 66 Y N -2.055 118.185 120.300 -0.100 0.000 2.597 66 Y HA -0.131 nan 4.550 nan 0.000 0.336 66 Y C 1.110 176.953 175.900 -0.095 0.000 1.216 66 Y CA 1.298 59.291 58.100 -0.177 0.000 1.463 66 Y CB 0.355 38.696 38.460 -0.199 0.000 1.303 66 Y HN 0.188 8.342 8.280 -0.209 0.000 0.576 67 H N -2.897 116.292 119.070 0.199 0.000 2.505 67 H HA 0.179 nan 4.556 nan 0.000 0.289 67 H C -0.321 175.165 175.328 0.263 0.000 1.052 67 H CA -1.459 54.750 56.048 0.269 0.000 1.156 67 H CB -0.731 29.129 29.762 0.164 0.000 1.507 67 H HN 0.242 8.108 8.280 -0.690 0.000 0.548 68 G N 0.247 109.030 108.800 -0.028 0.000 2.410 68 G HA2 0.478 nan 3.960 nan 0.000 0.330 68 G HA3 0.478 nan 3.960 nan 0.000 0.330 68 G C -2.363 172.314 174.900 -0.371 0.000 1.142 68 G CA -2.703 42.365 45.100 -0.054 0.000 0.902 68 G HN -0.291 8.028 8.290 -0.142 -0.114 0.491 69 P HA -0.044 nan 4.420 nan 0.000 0.267 69 P C 0.387 177.538 177.300 -0.248 0.000 1.209 69 P CA 0.826 63.771 63.100 -0.258 0.000 0.763 69 P CB 0.088 31.796 31.700 0.015 0.000 0.816 70 G N 3.856 112.489 108.800 -0.279 0.000 2.184 70 G HA2 -0.404 nan 3.960 nan 0.000 0.264 70 G HA3 -0.404 nan 3.960 nan 0.000 0.264 70 G C 0.250 175.057 174.900 -0.155 0.000 0.975 70 G CA 0.269 45.273 45.100 -0.161 0.000 0.642 70 G HN 0.415 8.473 8.290 -0.386 0.000 0.536 71 Q N 1.015 120.679 119.800 -0.227 0.000 1.967 71 Q HA -0.090 nan 4.340 nan 0.000 0.196 71 Q C 0.025 176.025 176.000 0.001 0.000 0.978 71 Q CA 1.594 57.284 55.803 -0.188 0.000 0.833 71 Q CB 0.885 29.441 28.738 -0.304 0.000 0.898 71 Q HN -0.664 7.342 8.270 -0.353 0.053 0.446 72 A N -2.756 120.105 122.820 0.067 0.000 2.386 72 A HA -0.009 nan 4.320 nan 0.000 0.248 72 A C -1.639 176.058 177.584 0.189 0.000 1.082 72 A CA 0.292 52.438 52.037 0.182 0.000 0.789 72 A CB 0.511 19.587 19.000 0.126 0.000 1.025 72 A HN 0.093 8.208 8.150 -0.060 0.000 0.490 73 H N -4.656 114.475 119.070 0.101 0.000 3.043 73 H HA 0.082 nan 4.556 nan 0.000 0.244 73 H C -0.527 174.852 175.328 0.085 0.000 1.199 73 H CA -0.835 55.278 56.048 0.107 0.000 0.956 73 H CB 0.456 30.324 29.762 0.176 0.000 2.305 73 H HN 0.344 8.566 8.280 -0.097 0.000 0.665 74 G N -0.749 107.963 108.800 -0.146 0.000 2.157 74 G HA2 -0.317 nan 3.960 nan 0.000 0.239 74 G HA3 -0.317 nan 3.960 nan 0.000 0.239 74 G C -2.005 172.758 174.900 -0.228 0.000 0.982 74 G CA 0.230 45.227 45.100 -0.171 0.000 0.650 74 G HN 0.119 8.328 8.290 -0.135 0.000 0.527 75 L N -2.158 118.862 121.223 -0.339 0.000 2.354 75 L HA 0.331 nan 4.340 nan 0.000 0.269 75 L C -1.371 175.377 176.870 -0.204 0.000 1.005 75 L CA -2.103 52.600 54.840 -0.229 0.000 0.819 75 L CB 2.959 44.906 42.059 -0.187 0.000 1.311 75 L HN -0.646 7.287 8.230 -0.494 0.000 0.423 76 A N -0.759 121.980 122.820 -0.134 0.000 2.425 76 A HA 0.101 nan 4.320 nan 0.000 0.249 76 A C 0.993 178.569 177.584 -0.012 0.000 1.084 76 A CA 0.337 52.244 52.037 -0.218 0.000 0.781 76 A CB 0.652 19.532 19.000 -0.201 0.000 1.019 76 A HN 0.001 7.998 8.150 -0.084 0.102 0.490 77 F N -1.844 118.095 119.950 -0.019 0.000 2.597 77 F HA -0.492 nan 4.527 nan 0.000 0.617 77 F C 0.057 175.975 175.800 0.197 0.000 0.497 77 F CA 2.294 60.358 58.000 0.107 0.000 0.788 77 F CB -1.202 37.861 39.000 0.105 0.000 1.646 77 F HN 0.729 8.655 8.300 -0.624 0.000 0.258 78 S N 0.212 116.063 115.700 0.251 0.000 2.572 78 S HA 0.066 nan 4.470 nan 0.000 0.279 78 S C -0.860 173.932 174.600 0.320 0.000 1.341 78 S CA 1.007 59.329 58.200 0.204 0.000 1.043 78 S CB 1.153 64.425 63.200 0.121 0.000 0.887 78 S HN -0.472 7.828 8.310 0.171 0.113 0.516 79 V N -1.401 118.697 119.914 0.308 0.000 2.962 79 V HA 0.612 nan 4.120 nan 0.000 0.313 79 V C -0.535 175.739 176.094 0.301 0.000 1.099 79 V CA -2.759 59.680 62.300 0.232 0.000 0.971 79 V CB 2.631 34.407 31.823 -0.077 0.000 1.028 79 V HN -0.046 8.301 8.190 0.261 0.000 0.430 80 R N 0.762 121.352 120.500 0.150 0.000 2.784 80 R HA 0.187 nan 4.340 nan 0.000 0.266 80 R C -1.486 174.768 176.300 -0.077 0.000 1.044 80 R CA -1.083 54.981 56.100 -0.060 0.000 1.151 80 R CB -0.560 29.664 30.300 -0.127 0.000 1.037 80 R HN -0.281 8.067 8.270 0.130 0.000 0.478 81 P HA -0.165 nan 4.420 nan 0.000 0.265 81 P C -0.071 177.163 177.300 -0.111 0.000 1.193 81 P CA 1.110 64.104 63.100 -0.176 0.000 0.765 81 P CB -0.241 31.262 31.700 -0.328 0.000 0.823 82 G N 1.779 110.549 108.800 -0.050 0.000 2.195 82 G HA2 -0.366 nan 3.960 nan 0.000 0.246 82 G HA3 -0.366 nan 3.960 nan 0.000 0.246 82 G C -0.479 174.399 174.900 -0.037 0.000 0.984 82 G CA -0.086 44.987 45.100 -0.044 0.000 0.633 82 G HN 0.454 8.737 8.290 -0.011 0.000 0.525 83 I N 2.509 123.058 120.570 -0.036 0.000 2.428 83 I HA 0.080 nan 4.170 nan 0.000 0.296 83 I C -0.561 175.533 176.117 -0.039 0.000 0.985 83 I CA -1.693 59.573 61.300 -0.056 0.000 1.260 83 I CB 0.295 38.242 38.000 -0.088 0.000 1.389 83 I HN -0.605 7.513 8.210 -0.027 0.076 0.484 84 A N 5.901 128.690 122.820 -0.053 0.000 2.498 84 A HA -0.058 nan 4.320 nan 0.000 0.239 84 A C -0.018 177.533 177.584 -0.055 0.000 1.068 84 A CA -0.352 51.663 52.037 -0.036 0.000 0.766 84 A CB 0.229 19.206 19.000 -0.039 0.000 1.003 84 A HN 0.096 8.207 8.150 -0.065 0.000 0.497 85 I N 3.748 124.307 120.570 -0.018 0.000 2.505 85 I HA -0.030 nan 4.170 nan 0.000 0.287 85 I C -1.731 174.351 176.117 -0.057 0.000 1.104 85 I CA -1.298 59.982 61.300 -0.033 0.000 1.387 85 I CB -0.038 37.977 38.000 0.025 0.000 1.404 85 I HN 0.394 8.610 8.210 0.010 0.000 0.528 86 P HA 0.240 nan 4.420 nan 0.000 0.270 86 P C -1.298 175.997 177.300 -0.008 0.000 1.223 86 P CA -1.403 61.667 63.100 -0.050 0.000 0.785 86 P CB -0.237 31.448 31.700 -0.025 0.000 0.923 87 P HA -0.264 nan 4.420 nan 0.000 0.215 87 P C 2.076 179.365 177.300 -0.017 0.000 1.157 87 P CA 3.310 66.419 63.100 0.015 0.000 0.874 87 P CB -0.079 31.639 31.700 0.030 0.000 0.790 88 S N -2.005 113.702 115.700 0.013 0.000 2.368 88 S HA -0.226 nan 4.470 nan 0.000 0.225 88 S C 1.834 176.321 174.600 -0.188 0.000 1.030 88 S CA 3.924 62.082 58.200 -0.071 0.000 0.999 88 S CB -0.573 62.709 63.200 0.136 0.000 0.844 88 S HN 0.046 8.405 8.310 0.082 0.000 0.459 89 L N 1.062 122.219 121.223 -0.110 0.000 2.141 89 L HA -0.141 nan 4.340 nan 0.000 0.209 89 L C 1.311 177.929 176.870 -0.420 0.000 1.094 89 L CA 2.343 57.009 54.840 -0.290 0.000 0.763 89 L CB -0.340 41.566 42.059 -0.256 0.000 0.908 89 L HN -0.468 7.770 8.230 0.013 0.000 0.437 90 L N -0.516 120.577 121.223 -0.217 0.000 2.046 90 L HA -0.427 nan 4.340 nan 0.000 0.208 90 L C 1.642 178.534 176.870 0.036 0.000 1.077 90 L CA 3.390 58.191 54.840 -0.065 0.000 0.747 90 L CB -0.662 41.408 42.059 0.019 0.000 0.896 90 L HN 0.126 8.180 8.230 -0.141 0.091 0.432 91 N N -0.589 118.100 118.700 -0.018 0.000 2.188 91 N HA -0.286 nan 4.740 nan 0.000 0.184 91 N C 2.501 178.077 175.510 0.109 0.000 1.018 91 N CA 2.924 56.017 53.050 0.071 0.000 0.858 91 N CB -0.368 38.000 38.487 -0.199 0.000 0.989 91 N HN -0.280 8.046 8.380 -0.091 0.000 0.426 92 M N 0.593 120.142 119.600 -0.084 0.000 2.117 92 M HA -0.436 nan 4.480 nan 0.000 0.262 92 M C 2.103 178.471 176.300 0.113 0.000 1.065 92 M CA 4.555 59.885 55.300 0.049 0.000 1.114 92 M CB 0.082 32.627 32.600 -0.091 0.000 1.361 92 M HN -0.266 7.799 8.290 -0.231 0.086 0.408 93 Y N -1.858 118.450 120.300 0.013 0.000 2.181 93 Y HA -0.439 nan 4.550 nan 0.000 0.288 93 Y C 2.261 178.166 175.900 0.007 0.000 1.146 93 Y CA 1.348 59.462 58.100 0.023 0.000 1.164 93 Y CB -1.289 37.254 38.460 0.138 0.000 0.982 93 Y HN -0.001 8.206 8.280 -0.002 0.072 0.515 94 K N -1.110 119.444 120.400 0.258 0.000 2.057 94 K HA -0.452 nan 4.320 nan 0.000 0.207 94 K C 2.152 178.812 176.600 0.099 0.000 1.049 94 K CA 3.655 60.043 56.287 0.169 0.000 0.931 94 K CB -0.344 32.265 32.500 0.182 0.000 0.714 94 K HN -0.358 7.987 8.250 0.286 0.077 0.440 95 E N -0.220 120.094 120.200 0.189 0.000 2.077 95 E HA -0.268 nan 4.350 nan 0.000 0.193 95 E C 1.781 178.320 176.600 -0.101 0.000 0.989 95 E CA 2.458 58.917 56.400 0.098 0.000 0.800 95 E CB -0.452 29.323 29.700 0.124 0.000 0.746 95 E HN -0.566 7.977 8.360 0.304 0.000 0.452 96 L N -2.844 118.188 121.223 -0.319 0.000 2.141 96 L HA -0.318 nan 4.340 nan 0.000 0.209 96 L C 2.415 178.931 176.870 -0.589 0.000 1.094 96 L CA 2.904 57.294 54.840 -0.750 0.000 0.763 96 L CB -0.087 41.087 42.059 -1.475 0.000 0.908 96 L HN -0.368 7.637 8.230 -0.247 0.077 0.437 97 E N -1.301 118.753 120.200 -0.243 0.000 2.106 97 E HA -0.324 nan 4.350 nan 0.000 0.192 97 E C 1.213 177.830 176.600 0.029 0.000 0.984 97 E CA 2.760 59.208 56.400 0.080 0.000 0.806 97 E CB 0.038 29.831 29.700 0.153 0.000 0.750 97 E HN 0.120 8.275 8.360 -0.180 0.097 0.458 98 N N -4.746 113.938 118.700 -0.028 0.000 2.279 98 N HA 0.132 nan 4.740 nan 0.000 0.226 98 N C -0.054 175.438 175.510 -0.030 0.000 1.126 98 N CA 0.055 53.091 53.050 -0.023 0.000 0.846 98 N CB 0.116 38.579 38.487 -0.038 0.000 1.050 98 N HN -0.551 7.798 8.380 -0.052 0.000 0.502 99 T N -6.047 108.480 114.554 -0.045 0.000 2.992 99 T HA 0.184 nan 4.350 nan 0.000 0.255 99 T C -0.083 174.613 174.700 -0.006 0.000 0.938 99 T CA 0.209 62.291 62.100 -0.030 0.000 0.895 99 T CB 1.741 70.585 68.868 -0.040 0.000 1.221 99 T HN -0.537 7.596 8.240 -0.076 0.062 0.512 100 I N 3.774 124.335 120.570 -0.014 0.000 2.389 100 I HA 0.502 nan 4.170 nan 0.000 0.288 100 I C -2.672 173.512 176.117 0.111 0.000 0.999 100 I CA -3.016 58.316 61.300 0.053 0.000 1.129 100 I CB 2.702 40.731 38.000 0.048 0.000 1.288 100 I HN -0.539 7.639 8.210 -0.054 0.000 0.444 101 P HA -0.026 nan 4.420 nan 0.000 0.271 101 P C -0.186 177.181 177.300 0.112 0.000 1.220 101 P CA 0.785 63.939 63.100 0.089 0.000 0.768 101 P CB 0.040 31.780 31.700 0.067 0.000 0.848 102 G N 2.550 111.409 108.800 0.098 0.000 2.199 102 G HA2 -0.418 nan 3.960 nan 0.000 0.254 102 G HA3 -0.418 nan 3.960 nan 0.000 0.254 102 G C -0.671 174.287 174.900 0.097 0.000 0.982 102 G CA -0.313 44.835 45.100 0.079 0.000 0.632 102 G HN 0.344 8.686 8.290 0.086 0.000 0.529 103 F N 1.236 121.191 119.950 0.009 0.000 2.443 103 F HA -0.010 nan 4.527 nan 0.000 0.353 103 F C -0.960 174.822 175.800 -0.029 0.000 1.101 103 F CA 1.054 59.052 58.000 -0.004 0.000 1.226 103 F CB 1.118 40.117 39.000 -0.001 0.000 1.140 103 F HN -0.637 7.762 8.300 0.276 0.067 0.557 104 T N 6.728 120.949 114.554 -0.554 0.000 2.912 104 T HA 0.250 nan 4.350 nan 0.000 0.299 104 T C -1.700 172.656 174.700 -0.573 0.000 1.052 104 T CA -0.688 61.216 62.100 -0.325 0.000 0.996 104 T CB 1.505 70.254 68.868 -0.199 0.000 1.070 104 T HN 0.160 7.761 8.240 -1.065 0.000 0.465 105 R N 6.357 126.711 120.500 -0.243 0.000 2.501 105 R HA -0.060 nan 4.340 nan 0.000 0.319 105 R C -1.300 174.786 176.300 -0.358 0.000 0.913 105 R CA -0.101 55.848 56.100 -0.252 0.000 1.104 105 R CB 0.170 30.437 30.300 -0.055 0.000 0.901 105 R HN 0.048 8.413 8.270 -0.090 -0.149 0.407 106 P HA -0.116 nan 4.420 nan 0.000 0.219 106 P C -1.145 176.002 177.300 -0.256 0.000 1.150 106 P CA 1.468 64.272 63.100 -0.494 0.000 0.814 106 P CB 0.141 31.380 31.700 -0.768 0.000 0.787 107 N N -4.972 113.630 118.700 -0.163 0.000 3.003 107 N HA -0.308 nan 4.740 nan 0.000 0.237 107 N C -1.886 173.685 175.510 0.102 0.000 0.969 107 N CA 0.429 53.477 53.050 -0.004 0.000 0.941 107 N CB -1.113 37.383 38.487 0.015 0.000 1.098 107 N HN 0.122 8.394 8.380 -0.180 0.000 0.563 108 H N -8.444 110.681 119.070 0.092 0.000 3.037 108 H HA 0.195 nan 4.556 nan 0.000 0.336 108 H C -1.115 174.336 175.328 0.206 0.000 1.323 108 H CA -0.856 55.255 56.048 0.105 0.000 1.159 108 H CB 1.494 31.294 29.762 0.063 0.000 1.882 108 H HN -0.808 7.290 8.280 -0.225 0.047 0.535 109 G N -1.593 107.368 108.800 0.269 0.000 3.690 109 G HA2 0.074 nan 3.960 nan 0.000 0.283 109 G HA3 0.074 nan 3.960 nan 0.000 0.283 109 G C -1.536 173.519 174.900 0.258 0.000 1.057 109 G CA -0.715 44.496 45.100 0.186 0.000 0.821 109 G HN 0.659 9.117 8.290 0.280 0.000 0.526 110 Y N 2.210 122.703 120.300 0.322 0.000 2.436 110 Y HA 0.040 nan 4.550 nan 0.000 0.343 110 Y C -1.470 174.495 175.900 0.108 0.000 1.008 110 Y CA -0.868 57.344 58.100 0.187 0.000 1.241 110 Y CB 0.384 38.887 38.460 0.071 0.000 1.153 110 Y HN -0.716 8.042 8.280 0.910 0.068 0.521 111 L N 5.732 126.726 121.223 -0.382 0.000 3.017 111 L HA 0.185 nan 4.340 nan 0.000 0.255 111 L C 0.699 177.337 176.870 -0.386 0.000 1.247 111 L CA -0.826 53.721 54.840 -0.490 0.000 1.038 111 L CB -0.280 41.409 42.059 -0.617 0.000 1.380 111 L HN 0.476 8.510 8.230 -0.326 0.000 0.548 112 E N 2.187 122.006 120.200 -0.635 0.000 2.118 112 E HA -0.435 nan 4.350 nan 0.000 0.195 112 E C 1.411 177.904 176.600 -0.178 0.000 0.992 112 E CA 3.668 59.800 56.400 -0.446 0.000 0.804 112 E CB -0.393 28.957 29.700 -0.583 0.000 0.741 112 E HN 0.267 7.922 8.360 -1.174 0.000 0.458 113 S N -1.061 114.606 115.700 -0.055 0.000 2.419 113 S HA -0.235 nan 4.470 nan 0.000 0.233 113 S C 1.802 176.548 174.600 0.244 0.000 1.016 113 S CA 2.994 61.250 58.200 0.093 0.000 0.974 113 S CB -0.982 62.311 63.200 0.156 0.000 0.786 113 S HN 0.352 8.593 8.310 -0.094 0.012 0.492 114 W N 1.040 122.348 121.300 0.013 0.000 2.407 114 W HA -0.115 nan 4.660 nan 0.000 0.305 114 W C 1.610 178.141 176.519 0.020 0.000 1.196 114 W CA 1.687 59.051 57.345 0.031 0.000 1.311 114 W CB -0.791 28.765 29.460 0.160 0.000 1.135 114 W HN -0.620 7.612 8.180 0.303 0.130 0.514 115 A N -1.147 121.847 122.820 0.291 0.000 1.908 115 A HA -0.322 nan 4.320 nan 0.000 0.218 115 A C 2.701 180.385 177.584 0.166 0.000 1.181 115 A CA 2.943 55.116 52.037 0.226 0.000 0.627 115 A CB -0.857 18.303 19.000 0.267 0.000 0.818 115 A HN -0.514 7.798 8.150 0.270 0.000 0.445 116 R N -2.859 117.694 120.500 0.089 0.000 2.241 116 R HA -0.194 nan 4.340 nan 0.000 0.224 116 R C 1.726 178.060 176.300 0.057 0.000 1.101 116 R CA 1.652 57.787 56.100 0.057 0.000 0.995 116 R CB -0.488 29.807 30.300 -0.008 0.000 0.870 116 R HN -0.074 8.221 8.270 0.054 0.008 0.463 117 Q N -3.690 116.139 119.800 0.047 0.000 2.319 117 Q HA 0.118 nan 4.340 nan 0.000 0.202 117 Q C -0.274 175.716 176.000 -0.017 0.000 0.896 117 Q CA -0.341 55.455 55.803 -0.010 0.000 0.942 117 Q CB 0.790 29.478 28.738 -0.084 0.000 1.083 117 Q HN -0.570 7.562 8.270 0.077 0.184 0.510 118 G N -2.903 105.919 108.800 0.036 0.000 2.154 118 G HA2 -0.329 nan 3.960 nan 0.000 0.186 118 G HA3 -0.329 nan 3.960 nan 0.000 0.186 118 G C -1.601 173.323 174.900 0.040 0.000 1.000 118 G CA -0.043 45.079 45.100 0.038 0.000 0.664 118 G HN -0.368 7.804 8.290 0.077 0.164 0.513 119 V N 1.801 121.757 119.914 0.071 0.000 2.334 119 V HA 0.314 nan 4.120 nan 0.000 0.267 119 V C -0.709 175.474 176.094 0.149 0.000 1.040 119 V CA -0.637 61.731 62.300 0.114 0.000 0.866 119 V CB -0.428 31.516 31.823 0.201 0.000 1.019 119 V HN -0.547 7.697 8.190 0.090 0.000 0.468 120 L N 9.258 130.530 121.223 0.082 0.000 2.342 120 L HA 0.224 nan 4.340 nan 0.000 0.285 120 L C -1.813 175.074 176.870 0.030 0.000 1.095 120 L CA -0.398 54.471 54.840 0.047 0.000 0.843 120 L CB 0.754 42.826 42.059 0.021 0.000 1.201 120 L HN 0.709 8.962 8.230 0.038 0.000 0.445 121 L N 7.711 128.968 121.223 0.056 0.000 2.358 121 L HA 0.237 nan 4.340 nan 0.000 0.274 121 L C -1.037 175.793 176.870 -0.065 0.000 1.136 121 L CA -1.074 53.810 54.840 0.073 0.000 0.970 121 L CB -0.875 41.279 42.059 0.158 0.000 1.314 121 L HN 0.161 8.431 8.230 0.067 0.000 0.427 122 L N 5.406 126.572 121.223 -0.096 0.000 2.282 122 L HA 0.287 nan 4.340 nan 0.000 0.288 122 L C -2.218 174.576 176.870 -0.127 0.000 1.033 122 L CA -1.002 53.742 54.840 -0.162 0.000 0.807 122 L CB 2.893 44.851 42.059 -0.169 0.000 1.209 122 L HN -0.199 8.000 8.230 -0.052 0.000 0.423 123 N N 5.827 124.429 118.700 -0.164 0.000 2.509 123 N HA 0.327 nan 4.740 nan 0.000 0.287 123 N C 0.331 175.797 175.510 -0.074 0.000 1.121 123 N CA -0.147 52.806 53.050 -0.161 0.000 0.977 123 N CB 1.590 39.938 38.487 -0.231 0.000 1.167 123 N HN 0.367 8.631 8.380 -0.194 0.000 0.476 124 T N -2.679 111.873 114.554 -0.003 0.000 2.985 124 T HA -0.032 nan 4.350 nan 0.000 0.266 124 T C 0.611 175.383 174.700 0.119 0.000 1.076 124 T CA 1.937 64.093 62.100 0.092 0.000 1.135 124 T CB 0.612 69.587 68.868 0.179 0.000 0.890 124 T HN -0.012 8.130 8.240 -0.006 0.094 0.480 125 V N 2.783 122.713 119.914 0.026 0.000 2.409 125 V HA 0.269 nan 4.120 nan 0.000 0.291 125 V C -0.708 175.177 176.094 -0.349 0.000 1.020 125 V CA -0.686 61.600 62.300 -0.023 0.000 0.848 125 V CB 1.857 33.745 31.823 0.109 0.000 0.990 125 V HN -0.035 8.118 8.190 -0.020 0.025 0.430 126 L N 5.265 125.914 121.223 -0.958 0.000 2.558 126 L HA 0.066 nan 4.340 nan 0.000 0.225 126 L C -0.533 175.911 176.870 -0.709 0.000 1.128 126 L CA 0.660 54.880 54.840 -1.034 0.000 0.868 126 L CB 0.503 41.644 42.059 -1.531 0.000 1.006 126 L HN 0.405 7.730 8.230 -1.508 0.000 0.454 127 T N -9.396 104.908 114.554 -0.417 0.000 2.883 127 T HA 0.292 nan 4.350 nan 0.000 0.296 127 T C -2.421 172.349 174.700 0.116 0.000 1.117 127 T CA -2.341 59.772 62.100 0.022 0.000 1.006 127 T CB 3.768 72.860 68.868 0.374 0.000 1.191 127 T HN -1.010 6.962 8.240 -0.448 0.000 0.508 128 V N -0.533 119.385 119.914 0.007 0.000 3.147 128 V HA 0.522 nan 4.120 nan 0.000 0.299 128 V C -2.136 173.783 176.094 -0.293 0.000 1.302 128 V CA -1.070 61.129 62.300 -0.168 0.000 1.015 128 V CB 4.292 36.121 31.823 0.012 0.000 1.086 128 V HN 0.286 8.495 8.190 0.032 0.000 0.437 129 R N 3.337 123.593 120.500 -0.406 0.000 2.357 129 R HA 0.523 nan 4.340 nan 0.000 0.296 129 R C -0.340 175.854 176.300 -0.177 0.000 1.052 129 R CA -1.991 53.919 56.100 -0.316 0.000 0.988 129 R CB 1.352 31.479 30.300 -0.289 0.000 1.025 129 R HN 0.610 8.633 8.270 -0.411 0.000 0.469 130 A N 3.924 126.597 122.820 -0.245 0.000 2.584 130 A HA -0.378 nan 4.320 nan 0.000 0.239 130 A C 0.790 178.391 177.584 0.027 0.000 1.043 130 A CA 1.530 53.512 52.037 -0.091 0.000 0.756 130 A CB -0.694 18.179 19.000 -0.212 0.000 0.963 130 A HN 0.223 8.159 8.150 -0.357 0.000 0.511 131 G N 3.859 112.758 108.800 0.164 0.000 2.196 131 G HA2 -0.517 nan 3.960 nan 0.000 0.268 131 G HA3 -0.517 nan 3.960 nan 0.000 0.268 131 G C -0.621 174.124 174.900 -0.258 0.000 0.975 131 G CA 0.545 45.658 45.100 0.022 0.000 0.648 131 G HN 0.578 8.993 8.290 0.385 0.106 0.538 132 Q N 0.921 120.571 119.800 -0.251 0.000 2.523 132 Q HA 0.137 nan 4.340 nan 0.000 0.251 132 Q C -1.638 174.214 176.000 -0.247 0.000 1.033 132 Q CA -2.362 53.293 55.803 -0.247 0.000 0.746 132 Q CB 0.722 29.374 28.738 -0.143 0.000 1.189 132 Q HN -0.363 7.747 8.270 -0.136 0.078 0.508 133 A N 2.604 125.213 122.820 -0.352 0.000 2.540 133 A HA -0.176 nan 4.320 nan 0.000 0.239 133 A C -0.174 177.443 177.584 0.054 0.000 1.061 133 A CA 0.563 52.542 52.037 -0.097 0.000 0.758 133 A CB -0.139 18.830 19.000 -0.051 0.000 0.991 133 A HN 0.476 8.340 8.150 -0.477 0.000 0.502 134 H N 1.254 120.301 119.070 -0.038 0.000 2.861 134 H HA -0.408 nan 4.556 nan 0.000 0.289 134 H C 0.456 175.780 175.328 -0.007 0.000 1.176 134 H CA 0.247 56.280 56.048 -0.026 0.000 1.146 134 H CB -0.573 29.164 29.762 -0.043 0.000 1.330 134 H HN 0.333 8.909 8.280 0.146 -0.208 0.379 135 S N -1.300 114.374 115.700 -0.044 0.000 2.481 135 S HA -0.168 nan 4.470 nan 0.000 0.231 135 S C 0.214 174.822 174.600 0.014 0.000 0.996 135 S CA 1.948 60.102 58.200 -0.076 0.000 0.942 135 S CB 0.233 63.349 63.200 -0.139 0.000 0.768 135 S HN -0.471 7.780 8.310 -0.038 0.036 0.520 136 H N -0.188 118.859 119.070 -0.038 0.000 2.472 136 H HA 0.143 nan 4.556 nan 0.000 0.287 136 H C -1.355 173.981 175.328 0.013 0.000 1.112 136 H CA -1.962 54.102 56.048 0.026 0.000 1.021 136 H CB 0.147 30.002 29.762 0.154 0.000 1.635 136 H HN -0.118 8.145 8.280 0.042 0.042 0.559 137 A N -1.432 121.344 122.820 -0.073 0.000 2.351 137 A HA -0.037 nan 4.320 nan 0.000 0.257 137 A C -0.616 176.938 177.584 -0.051 0.000 1.087 137 A CA -0.421 51.509 52.037 -0.179 0.000 0.798 137 A CB 0.380 18.928 19.000 -0.753 0.000 1.033 137 A HN -0.633 7.341 8.150 -0.164 0.077 0.488 138 S N -0.614 115.095 115.700 0.015 0.000 3.641 138 S HA -0.468 nan 4.470 nan 0.000 0.346 138 S C -0.022 174.579 174.600 0.002 0.000 1.074 138 S CA 0.864 59.078 58.200 0.023 0.000 1.026 138 S CB -0.922 62.282 63.200 0.006 0.000 0.908 138 S HN 0.281 9.117 8.310 0.056 -0.492 0.479 139 L N -1.787 119.432 121.223 -0.007 0.000 2.701 139 L HA 0.218 nan 4.340 nan 0.000 0.238 139 L C -0.003 176.797 176.870 -0.116 0.000 1.106 139 L CA -0.243 54.540 54.840 -0.094 0.000 0.898 139 L CB 1.043 42.988 42.059 -0.189 0.000 1.188 139 L HN -0.286 7.944 8.230 0.039 0.023 0.508 140 G N -2.187 106.610 108.800 -0.005 0.000 2.813 140 G HA2 -0.279 nan 3.960 nan 0.000 0.194 140 G HA3 -0.279 nan 3.960 nan 0.000 0.194 140 G C 0.231 175.305 174.900 0.290 0.000 1.010 140 G CA 0.337 45.520 45.100 0.137 0.000 0.771 140 G HN -0.757 7.568 8.290 0.058 0.000 0.485 141 W N 0.405 121.835 121.300 0.216 0.000 2.338 141 W HA -0.459 nan 4.660 nan 0.000 0.304 141 W C 0.788 177.500 176.519 0.322 0.000 1.212 141 W CA 3.351 60.864 57.345 0.280 0.000 1.264 141 W CB -0.170 29.393 29.460 0.171 0.000 1.142 141 W HN 0.207 8.442 8.180 0.092 0.000 0.512 142 E N -2.851 117.622 120.200 0.455 0.000 2.110 142 E HA -0.402 nan 4.350 nan 0.000 0.193 142 E C 2.367 179.125 176.600 0.263 0.000 0.988 142 E CA 4.337 60.923 56.400 0.309 0.000 0.804 142 E CB -1.003 28.832 29.700 0.225 0.000 0.745 142 E HN 0.370 8.976 8.360 0.410 0.000 0.458 143 T N 2.952 117.661 114.554 0.258 0.000 2.746 143 T HA -0.232 nan 4.350 nan 0.000 0.267 143 T C 1.765 176.659 174.700 0.325 0.000 1.039 143 T CA 4.139 66.335 62.100 0.161 0.000 1.142 143 T CB -0.696 68.112 68.868 -0.099 0.000 0.866 143 T HN -0.702 7.693 8.240 0.274 0.010 0.444 144 F N 1.525 121.726 119.950 0.419 0.000 2.113 144 F HA -0.308 nan 4.527 nan 0.000 0.297 144 F C 0.975 176.969 175.800 0.325 0.000 1.103 144 F CA 2.945 61.216 58.000 0.451 0.000 1.248 144 F CB 0.327 39.709 39.000 0.637 0.000 0.999 144 F HN -0.379 8.290 8.300 0.751 0.081 0.475 145 T N -2.236 112.415 114.554 0.162 0.000 2.995 145 T HA -0.294 nan 4.350 nan 0.000 0.269 145 T C 2.198 176.898 174.700 0.000 0.000 1.091 145 T CA 3.492 65.592 62.100 -0.001 0.000 1.128 145 T CB -0.909 68.047 68.868 0.146 0.000 0.891 145 T HN 0.299 8.797 8.240 0.430 0.000 0.492 146 D N 2.734 123.165 120.400 0.052 0.000 2.117 146 D HA -0.189 nan 4.640 nan 0.000 0.197 146 D C 1.782 178.089 176.300 0.011 0.000 0.987 146 D CA 3.535 57.553 54.000 0.031 0.000 0.829 146 D CB -0.388 40.435 40.800 0.040 0.000 0.961 146 D HN -0.074 8.342 8.370 0.115 0.023 0.460 147 K N 0.201 120.600 120.400 -0.001 0.000 2.057 147 K HA -0.195 nan 4.320 nan 0.000 0.207 147 K C 2.318 178.910 176.600 -0.013 0.000 1.049 147 K CA 2.519 58.805 56.287 -0.002 0.000 0.931 147 K CB -0.267 32.243 32.500 0.015 0.000 0.714 147 K HN -0.673 7.583 8.250 0.017 0.004 0.440 148 V N -0.010 119.836 119.914 -0.115 0.000 2.287 148 V HA -0.425 nan 4.120 nan 0.000 0.248 148 V C 2.047 178.232 176.094 0.152 0.000 1.053 148 V CA 4.464 66.761 62.300 -0.004 0.000 1.027 148 V CB -0.647 31.102 31.823 -0.123 0.000 0.646 148 V HN -0.488 7.479 8.190 -0.240 0.079 0.447 149 I N -1.878 118.753 120.570 0.101 0.000 2.163 149 I HA -0.673 nan 4.170 nan 0.000 0.243 149 I C 1.701 177.880 176.117 0.103 0.000 1.085 149 I CA 4.614 65.998 61.300 0.140 0.000 1.347 149 I CB -0.317 37.731 38.000 0.079 0.000 1.044 149 I HN -0.273 7.962 8.210 0.042 0.000 0.408 150 S N -0.009 115.726 115.700 0.058 0.000 2.400 150 S HA -0.356 nan 4.470 nan 0.000 0.232 150 S C 2.415 177.061 174.600 0.078 0.000 1.025 150 S CA 3.571 61.794 58.200 0.039 0.000 0.993 150 S CB -0.221 62.994 63.200 0.026 0.000 0.808 150 S HN -0.399 7.939 8.310 0.045 0.000 0.478 151 L N 0.757 122.069 121.223 0.148 0.000 2.109 151 L HA -0.292 nan 4.340 nan 0.000 0.207 151 L C 1.839 178.857 176.870 0.246 0.000 1.086 151 L CA 3.034 58.017 54.840 0.238 0.000 0.760 151 L CB -0.027 42.221 42.059 0.315 0.000 0.910 151 L HN -0.186 8.021 8.230 0.151 0.113 0.437 152 I N -0.477 120.233 120.570 0.234 0.000 2.252 152 I HA -0.635 nan 4.170 nan 0.000 0.245 152 I C 1.917 178.116 176.117 0.136 0.000 1.102 152 I CA 4.185 65.603 61.300 0.196 0.000 1.385 152 I CB -0.484 37.658 38.000 0.237 0.000 1.064 152 I HN -0.262 8.013 8.210 0.254 0.087 0.414 153 N N -1.233 117.512 118.700 0.075 0.000 2.069 153 N HA -0.386 nan 4.740 nan 0.000 0.191 153 N C 2.527 178.159 175.510 0.204 0.000 1.031 153 N CA 3.348 56.437 53.050 0.064 0.000 0.852 153 N CB -0.094 38.386 38.487 -0.012 0.000 1.018 153 N HN -0.089 8.346 8.380 0.091 0.000 0.423 154 Q N -0.842 118.990 119.800 0.054 0.000 2.083 154 Q HA -0.201 nan 4.340 nan 0.000 0.198 154 Q C 2.679 178.574 176.000 -0.175 0.000 0.969 154 Q CA 3.067 58.809 55.803 -0.100 0.000 0.838 154 Q CB 0.506 29.095 28.738 -0.248 0.000 0.900 154 Q HN -0.299 7.997 8.270 0.045 0.000 0.436 155 H N -4.086 115.035 119.070 0.085 0.000 2.551 155 H HA 0.019 nan 4.556 nan 0.000 0.271 155 H C -0.001 175.364 175.328 0.061 0.000 0.984 155 H CA 1.042 57.119 56.048 0.049 0.000 1.164 155 H CB 0.812 30.576 29.762 0.003 0.000 1.437 155 H HN -0.033 8.299 8.280 0.086 0.000 0.550 156 R N -2.805 117.829 120.500 0.223 0.000 2.912 156 R HA 0.346 nan 4.340 nan 0.000 0.262 156 R C -2.475 173.995 176.300 0.283 0.000 1.057 156 R CA -2.673 53.563 56.100 0.226 0.000 0.981 156 R CB 2.997 33.431 30.300 0.224 0.000 1.201 156 R HN -0.546 7.874 8.270 0.251 0.000 0.484 157 E N -1.424 118.896 120.200 0.200 0.000 2.331 157 E HA 0.110 nan 4.350 nan 0.000 0.275 157 E C 0.102 176.780 176.600 0.129 0.000 0.895 157 E CA -0.679 55.733 56.400 0.021 0.000 0.753 157 E CB 2.288 31.982 29.700 -0.010 0.000 1.216 157 E HN -0.098 8.369 8.360 0.177 0.000 0.434 158 G N 3.576 112.437 108.800 0.102 0.000 2.160 158 G HA2 -0.435 nan 3.960 nan 0.000 0.251 158 G HA3 -0.435 nan 3.960 nan 0.000 0.251 158 G C -1.022 174.206 174.900 0.548 0.000 1.008 158 G CA 0.771 46.126 45.100 0.425 0.000 0.724 158 G HN 0.408 8.578 8.290 -0.199 0.000 0.514 159 V N 0.583 120.849 119.914 0.587 0.000 2.732 159 V HA 0.233 nan 4.120 nan 0.000 0.297 159 V C -0.582 175.612 176.094 0.167 0.000 1.060 159 V CA 0.517 63.003 62.300 0.309 0.000 1.038 159 V CB 0.852 32.754 31.823 0.130 0.000 1.003 159 V HN -0.730 7.976 8.190 0.931 0.042 0.481 160 V N 4.508 124.391 119.914 -0.052 0.000 2.439 160 V HA 0.605 nan 4.120 nan 0.000 0.282 160 V C -0.990 174.971 176.094 -0.223 0.000 1.039 160 V CA -1.057 61.158 62.300 -0.141 0.000 0.913 160 V CB 0.360 32.101 31.823 -0.137 0.000 0.983 160 V HN -0.030 8.132 8.190 -0.046 0.000 0.460 161 F N 5.979 125.801 119.950 -0.213 0.000 2.449 161 F HA 0.683 nan 4.527 nan 0.000 0.342 161 F C -1.249 174.374 175.800 -0.294 0.000 1.127 161 F CA -1.665 56.205 58.000 -0.217 0.000 0.975 161 F CB 2.993 41.873 39.000 -0.199 0.000 1.146 161 F HN 0.802 9.153 8.300 0.085 0.000 0.444 162 L N 3.370 124.459 121.223 -0.222 0.000 2.272 162 L HA 0.521 nan 4.340 nan 0.000 0.284 162 L C -1.484 175.053 176.870 -0.556 0.000 1.045 162 L CA -0.771 53.821 54.840 -0.412 0.000 0.842 162 L CB -0.266 41.450 42.059 -0.571 0.000 1.224 162 L HN 0.849 8.929 8.230 -0.249 0.000 0.430 163 L N 3.388 124.455 121.223 -0.259 0.000 2.264 163 L HA 0.346 nan 4.340 nan 0.000 0.287 163 L C -1.365 175.560 176.870 0.093 0.000 1.039 163 L CA -1.108 53.657 54.840 -0.125 0.000 0.829 163 L CB 0.426 42.471 42.059 -0.023 0.000 1.211 163 L HN 0.591 8.748 8.230 -0.121 0.000 0.427 164 W N 2.604 123.971 121.300 0.113 0.000 2.376 164 W HA 0.342 nan 4.660 nan 0.000 0.312 164 W C 0.132 176.738 176.519 0.145 0.000 1.060 164 W CA -2.969 54.420 57.345 0.073 0.000 1.221 164 W CB 0.309 29.726 29.460 -0.072 0.000 1.281 164 W HN 0.196 8.377 8.180 0.001 0.000 0.456 165 G N 4.308 113.314 108.800 0.344 0.000 2.692 165 G HA2 -0.340 nan 3.960 nan 0.000 0.686 165 G HA3 -0.340 nan 3.960 nan 0.000 0.686 165 G C -0.130 174.884 174.900 0.191 0.000 1.243 165 G CA -0.613 44.653 45.100 0.277 0.000 0.782 165 G HN 0.457 8.931 8.290 0.307 0.000 0.625 166 S N 1.349 117.133 115.700 0.140 0.000 2.382 166 S HA -0.398 nan 4.470 nan 0.000 0.228 166 S C 1.639 176.297 174.600 0.097 0.000 1.027 166 S CA 3.083 61.342 58.200 0.098 0.000 0.991 166 S CB -0.204 63.041 63.200 0.075 0.000 0.823 166 S HN 0.392 8.779 8.310 0.129 0.000 0.469 167 H N 1.990 121.087 119.070 0.046 0.000 2.319 167 H HA -0.230 nan 4.556 nan 0.000 0.299 167 H C 1.652 177.007 175.328 0.045 0.000 1.092 167 H CA 3.537 59.605 56.048 0.034 0.000 1.302 167 H CB 0.269 30.039 29.762 0.013 0.000 1.373 167 H HN 0.139 8.554 8.280 0.225 0.000 0.497 168 A N -2.168 120.689 122.820 0.062 0.000 1.968 168 A HA -0.228 nan 4.320 nan 0.000 0.217 168 A C 2.331 179.896 177.584 -0.032 0.000 1.169 168 A CA 2.380 54.423 52.037 0.010 0.000 0.638 168 A CB -0.758 18.314 19.000 0.121 0.000 0.812 168 A HN -0.201 8.074 8.150 0.209 0.000 0.446 169 Q N -1.628 118.175 119.800 0.006 0.000 2.124 169 Q HA -0.342 nan 4.340 nan 0.000 0.202 169 Q C 3.155 179.121 176.000 -0.057 0.000 0.977 169 Q CA 2.880 58.675 55.803 -0.014 0.000 0.850 169 Q CB -0.186 28.566 28.738 0.022 0.000 0.901 169 Q HN -0.247 7.977 8.270 0.054 0.078 0.429 170 K N 0.363 120.718 120.400 -0.074 0.000 2.057 170 K HA -0.268 nan 4.320 nan 0.000 0.207 170 K C 2.252 178.787 176.600 -0.108 0.000 1.049 170 K CA 2.995 59.231 56.287 -0.086 0.000 0.931 170 K CB -0.225 32.221 32.500 -0.091 0.000 0.714 170 K HN -0.226 7.981 8.250 -0.071 0.000 0.440 171 K N -2.288 118.026 120.400 -0.143 0.000 2.360 171 K HA -0.178 nan 4.320 nan 0.000 0.201 171 K C 1.879 178.405 176.600 -0.124 0.000 1.046 171 K CA 2.033 58.244 56.287 -0.126 0.000 0.945 171 K CB -0.140 32.283 32.500 -0.128 0.000 0.750 171 K HN -0.696 7.446 8.250 -0.180 0.000 0.464 172 G N -2.943 105.777 108.800 -0.133 0.000 3.262 172 G HA2 0.104 nan 3.960 nan 0.000 0.228 172 G HA3 0.104 nan 3.960 nan 0.000 0.228 172 G C -0.485 174.306 174.900 -0.181 0.000 1.197 172 G CA -0.124 44.861 45.100 -0.192 0.000 0.819 172 G HN -0.424 7.612 8.290 -0.113 0.187 0.531 173 A N 0.941 123.682 122.820 -0.132 0.000 2.132 173 A HA 0.105 nan 4.320 nan 0.000 0.213 173 A C 1.275 178.795 177.584 -0.107 0.000 1.154 173 A CA 1.341 53.314 52.037 -0.105 0.000 0.753 173 A CB -0.354 18.601 19.000 -0.075 0.000 0.826 173 A HN -0.445 7.544 8.150 -0.118 0.090 0.469 174 I N -2.888 117.609 120.570 -0.122 0.000 2.928 174 I HA -0.269 nan 4.170 nan 0.000 0.266 174 I C -0.298 175.738 176.117 -0.135 0.000 1.234 174 I CA 0.931 62.168 61.300 -0.106 0.000 1.483 174 I CB 0.139 38.083 38.000 -0.094 0.000 1.097 174 I HN -0.886 7.204 8.210 -0.134 0.039 0.455 175 I N 0.148 120.589 120.570 -0.215 0.000 2.395 175 I HA -0.176 nan 4.170 nan 0.000 0.289 175 I C -1.431 174.606 176.117 -0.133 0.000 1.023 175 I CA -0.745 60.397 61.300 -0.264 0.000 1.350 175 I CB 0.842 38.490 38.000 -0.587 0.000 1.409 175 I HN -1.048 6.963 8.210 -0.233 0.059 0.507 176 D N 6.600 126.986 120.400 -0.022 0.000 2.344 176 D HA -0.058 nan 4.640 nan 0.000 0.253 176 D C 0.303 176.619 176.300 0.026 0.000 1.255 176 D CA -0.177 53.833 54.000 0.017 0.000 0.894 176 D CB 0.856 41.690 40.800 0.057 0.000 1.067 176 D HN 0.145 8.915 8.370 0.028 -0.383 0.492 177 K N 5.356 125.746 120.400 -0.016 0.000 2.555 177 K HA -0.202 nan 4.320 nan 0.000 0.193 177 K C 0.880 177.494 176.600 0.025 0.000 1.032 177 K CA 2.025 58.303 56.287 -0.015 0.000 1.004 177 K CB 0.036 32.511 32.500 -0.042 0.000 0.804 177 K HN 0.420 8.651 8.250 -0.031 0.000 0.496 178 Q N -2.415 117.401 119.800 0.026 0.000 2.324 178 Q HA -0.044 nan 4.340 nan 0.000 0.207 178 Q C 1.324 177.343 176.000 0.032 0.000 0.928 178 Q CA 1.729 57.556 55.803 0.040 0.000 0.890 178 Q CB 0.590 29.342 28.738 0.023 0.000 1.001 178 Q HN -0.213 8.282 8.270 0.015 -0.216 0.517 179 R N -1.192 119.289 120.500 -0.031 0.000 2.153 179 R HA -0.097 nan 4.340 nan 0.000 0.218 179 R C -0.004 176.104 176.300 -0.320 0.000 1.072 179 R CA 1.732 57.726 56.100 -0.177 0.000 0.990 179 R CB 1.389 31.530 30.300 -0.265 0.000 0.889 179 R HN -0.583 7.937 8.270 -0.014 -0.259 0.452 180 H N -5.207 113.923 119.070 0.100 0.000 2.797 180 H HA 0.535 nan 4.556 nan 0.000 0.362 180 H C -1.021 174.308 175.328 0.002 0.000 1.183 180 H CA -1.176 54.938 56.048 0.109 0.000 1.197 180 H CB 3.227 33.075 29.762 0.143 0.000 1.835 180 H HN -0.402 7.889 8.280 0.057 0.023 0.567 181 H N 2.533 121.502 119.070 -0.169 0.000 2.595 181 H HA 0.219 nan 4.556 nan 0.000 0.313 181 H C -2.009 173.171 175.328 -0.246 0.000 1.023 181 H CA -1.479 54.273 56.048 -0.493 0.000 1.218 181 H CB 0.538 29.465 29.762 -1.393 0.000 1.403 181 H HN 0.443 8.794 8.280 0.119 0.000 0.477 182 V N 7.451 127.135 119.914 -0.383 0.000 2.394 182 V HA 0.487 nan 4.120 nan 0.000 0.282 182 V C -1.052 174.790 176.094 -0.419 0.000 1.031 182 V CA -0.828 61.294 62.300 -0.298 0.000 0.881 182 V CB 0.773 32.459 31.823 -0.228 0.000 0.982 182 V HN 0.427 8.396 8.190 -0.370 0.000 0.451 183 L N 8.604 129.606 121.223 -0.369 0.000 2.362 183 L HA 0.482 nan 4.340 nan 0.000 0.275 183 L C -1.397 175.392 176.870 -0.134 0.000 0.998 183 L CA -0.850 53.745 54.840 -0.409 0.000 0.820 183 L CB 3.063 44.640 42.059 -0.804 0.000 1.270 183 L HN 0.932 8.993 8.230 -0.282 0.000 0.415 184 K N 1.328 121.763 120.400 0.059 0.000 2.328 184 K HA 0.932 nan 4.320 nan 0.000 0.246 184 K C -1.730 175.065 176.600 0.325 0.000 0.955 184 K CA -1.504 54.911 56.287 0.214 0.000 0.817 184 K CB 3.368 35.920 32.500 0.087 0.000 1.208 184 K HN 0.313 8.571 8.250 0.014 0.000 0.432 185 A N 0.387 123.388 122.820 0.302 0.000 2.597 185 A HA 0.421 nan 4.320 nan 0.000 0.292 185 A C -3.503 174.173 177.584 0.154 0.000 1.057 185 A CA -1.448 50.668 52.037 0.131 0.000 0.674 185 A CB 1.181 20.097 19.000 -0.140 0.000 1.278 185 A HN 0.028 8.471 8.150 0.337 -0.091 0.416 186 P HA -0.029 nan 4.420 nan 0.000 0.269 186 P C -1.978 175.344 177.300 0.038 0.000 1.217 186 P CA 0.214 63.355 63.100 0.068 0.000 0.783 186 P CB 0.612 32.324 31.700 0.019 0.000 0.898 187 H N 2.173 121.221 119.070 -0.037 0.000 2.871 187 H HA -0.073 nan 4.556 nan 0.000 0.355 187 H C -0.141 174.906 175.328 -0.467 0.000 1.092 187 H CA -0.882 55.091 56.048 -0.125 0.000 1.420 187 H CB 1.291 31.033 29.762 -0.033 0.000 1.400 187 H HN 0.084 8.465 8.280 0.169 0.000 0.604 188 P HA -0.095 nan 4.420 nan 0.000 0.231 188 P C -0.370 176.580 177.300 -0.583 0.000 1.158 188 P CA 0.229 62.464 63.100 -1.442 0.000 0.763 188 P CB 0.399 30.954 31.700 -1.909 0.000 0.805 189 S N 2.047 117.737 115.700 -0.017 0.000 2.558 189 S HA -0.025 nan 4.470 nan 0.000 0.288 189 S C -0.005 174.552 174.600 -0.072 0.000 1.318 189 S CA -1.234 56.989 58.200 0.039 0.000 1.056 189 S CB 1.198 64.448 63.200 0.083 0.000 0.853 189 S HN -0.566 7.859 8.310 0.356 0.099 0.505 190 P HA -0.217 nan 4.420 nan 0.000 0.218 190 P C 0.446 177.783 177.300 0.062 0.000 1.146 190 P CA 2.394 65.510 63.100 0.027 0.000 0.820 190 P CB -0.039 31.694 31.700 0.056 0.000 0.778 191 L N -3.899 117.342 121.223 0.030 0.000 2.056 191 L HA -0.158 nan 4.340 nan 0.000 0.207 191 L C 1.005 177.901 176.870 0.042 0.000 1.078 191 L CA 2.288 57.150 54.840 0.036 0.000 0.749 191 L CB 0.307 42.372 42.059 0.009 0.000 0.901 191 L HN -0.643 7.559 8.230 0.012 0.036 0.433 192 S N -3.152 112.554 115.700 0.009 0.000 2.540 192 S HA 0.034 nan 4.470 nan 0.000 0.222 192 S C 1.895 176.460 174.600 -0.059 0.000 1.008 192 S CA 0.627 58.828 58.200 0.002 0.000 0.939 192 S CB 1.671 64.876 63.200 0.009 0.000 0.865 192 S HN -0.198 8.009 8.310 -0.012 0.096 0.499 193 A N 3.204 125.922 122.820 -0.169 0.000 1.986 193 A HA -0.330 nan 4.320 nan 0.000 0.220 193 A C 0.552 177.928 177.584 -0.348 0.000 1.171 193 A CA 3.215 54.983 52.037 -0.449 0.000 0.640 193 A CB -0.752 17.778 19.000 -0.784 0.000 0.811 193 A HN 0.042 8.117 8.150 -0.126 0.000 0.451 194 H N -4.688 114.409 119.070 0.045 0.000 2.533 194 H HA 0.057 nan 4.556 nan 0.000 0.271 194 H C 0.544 175.918 175.328 0.075 0.000 1.000 194 H CA 0.947 57.085 56.048 0.151 0.000 1.149 194 H CB -0.114 29.739 29.762 0.152 0.000 1.375 194 H HN -0.053 8.277 8.280 0.123 0.023 0.582 195 R N -1.745 118.815 120.500 0.100 0.000 2.652 195 R HA 0.167 nan 4.340 nan 0.000 0.372 195 R C -0.317 175.996 176.300 0.023 0.000 1.104 195 R CA -1.125 55.014 56.100 0.065 0.000 1.072 195 R CB -0.476 29.857 30.300 0.054 0.000 1.367 195 R HN -0.054 8.058 8.270 0.043 0.184 0.577 196 G N -2.471 106.329 108.800 -0.000 0.000 2.813 196 G HA2 -0.286 nan 3.960 nan 0.000 0.194 196 G HA3 -0.286 nan 3.960 nan 0.000 0.194 196 G C -0.470 174.343 174.900 -0.145 0.000 1.010 196 G CA -0.038 45.034 45.100 -0.048 0.000 0.771 196 G HN -0.283 7.955 8.290 0.019 0.064 0.485 197 F N 3.244 122.988 119.950 -0.342 0.000 2.098 197 F HA -0.083 nan 4.527 nan 0.000 0.294 197 F C -0.474 175.055 175.800 -0.452 0.000 1.107 197 F CA 2.300 59.971 58.000 -0.549 0.000 1.234 197 F CB 1.124 39.661 39.000 -0.772 0.000 1.002 197 F HN -0.866 7.383 8.300 -0.085 0.000 0.472 198 F N -1.499 118.297 119.950 -0.257 0.000 2.571 198 F HA -0.279 nan 4.527 nan 0.000 0.384 198 F C 0.508 176.142 175.800 -0.276 0.000 1.058 198 F CA 1.168 59.000 58.000 -0.280 0.000 1.200 198 F CB -1.150 37.748 39.000 -0.171 0.000 1.077 198 F HN -0.649 7.468 8.300 -0.306 0.000 0.558 199 G N 3.377 112.109 108.800 -0.114 0.000 2.141 199 G HA2 -0.338 nan 3.960 nan 0.000 0.231 199 G HA3 -0.338 nan 3.960 nan 0.000 0.231 199 G C 0.425 175.213 174.900 -0.187 0.000 0.984 199 G CA 0.364 45.395 45.100 -0.115 0.000 0.660 199 G HN 0.259 8.954 8.290 -0.153 -0.497 0.525 200 C N -2.563 116.515 119.300 -0.371 0.000 2.481 200 C HA 0.118 nan 4.460 nan 0.000 0.275 200 C C 1.003 175.879 174.990 -0.191 0.000 1.419 200 C CA -0.870 57.929 59.018 -0.366 0.000 1.773 200 C CB 0.249 27.527 27.740 -0.770 0.000 1.862 200 C HN -0.228 7.630 8.230 -0.546 0.045 0.530 201 N N -0.270 118.299 118.700 -0.219 0.000 2.713 201 N HA -0.441 nan 4.740 nan 0.000 0.251 201 N C 0.162 175.645 175.510 -0.045 0.000 1.117 201 N CA 1.870 54.863 53.050 -0.095 0.000 0.770 201 N CB -2.385 36.087 38.487 -0.025 0.000 1.137 201 N HN 0.034 8.405 8.380 -0.293 -0.167 0.566 202 H N -0.910 117.947 119.070 -0.356 0.000 2.353 202 H HA -0.379 nan 4.556 nan 0.000 0.298 202 H C 1.753 176.853 175.328 -0.380 0.000 1.103 202 H CA 3.114 58.938 56.048 -0.373 0.000 1.293 202 H CB -0.037 29.459 29.762 -0.442 0.000 1.372 202 H HN -0.832 7.232 8.280 -0.261 0.059 0.501 203 F N -4.114 115.748 119.950 -0.146 0.000 2.186 203 F HA -0.199 nan 4.527 nan 0.000 0.299 203 F C 1.675 177.456 175.800 -0.032 0.000 1.090 203 F CA 3.369 61.144 58.000 -0.376 0.000 1.307 203 F CB -0.951 37.513 39.000 -0.893 0.000 1.019 203 F HN 0.021 8.035 8.300 -0.452 0.014 0.489 204 V N 0.676 120.668 119.914 0.128 0.000 2.283 204 V HA -0.374 nan 4.120 nan 0.000 0.243 204 V C 1.745 177.930 176.094 0.152 0.000 1.039 204 V CA 4.103 66.488 62.300 0.143 0.000 1.016 204 V CB -0.780 31.092 31.823 0.081 0.000 0.650 204 V HN -0.580 7.649 8.190 0.065 0.000 0.449 205 L N -1.074 120.215 121.223 0.111 0.000 2.043 205 L HA -0.397 nan 4.340 nan 0.000 0.212 205 L C 2.058 179.041 176.870 0.188 0.000 1.075 205 L CA 2.633 57.551 54.840 0.129 0.000 0.752 205 L CB -1.894 40.209 42.059 0.074 0.000 0.891 205 L HN 0.311 8.585 8.230 0.073 0.000 0.432 206 A N -1.324 121.602 122.820 0.178 0.000 1.883 206 A HA -0.420 nan 4.320 nan 0.000 0.217 206 A C 2.181 179.947 177.584 0.303 0.000 1.186 206 A CA 3.473 55.655 52.037 0.243 0.000 0.624 206 A CB -0.888 18.297 19.000 0.308 0.000 0.822 206 A HN 0.394 8.510 8.150 0.128 0.110 0.444 207 N N -2.103 116.782 118.700 0.308 0.000 2.244 207 N HA -0.262 nan 4.740 nan 0.000 0.183 207 N C 2.558 178.171 175.510 0.172 0.000 1.016 207 N CA 2.652 55.841 53.050 0.231 0.000 0.866 207 N CB -0.333 38.299 38.487 0.243 0.000 0.980 207 N HN -0.537 8.053 8.380 0.350 0.000 0.430 208 Q N 0.691 120.599 119.800 0.179 0.000 2.119 208 Q HA -0.278 nan 4.340 nan 0.000 0.201 208 Q C 2.223 178.304 176.000 0.135 0.000 0.972 208 Q CA 3.207 59.089 55.803 0.131 0.000 0.847 208 Q CB 0.028 28.841 28.738 0.125 0.000 0.903 208 Q HN 0.046 8.352 8.270 0.198 0.083 0.433 209 W N 0.560 121.862 121.300 0.003 0.000 2.379 209 W HA -0.330 nan 4.660 nan 0.000 0.307 209 W C 1.589 178.090 176.519 -0.030 0.000 1.200 209 W CA 3.405 60.720 57.345 -0.050 0.000 1.297 209 W CB 0.294 29.721 29.460 -0.056 0.000 1.140 209 W HN -0.154 8.244 8.180 0.363 0.000 0.507 210 L N -2.920 118.398 121.223 0.158 0.000 2.046 210 L HA -0.559 nan 4.340 nan 0.000 0.208 210 L C 2.180 179.013 176.870 -0.062 0.000 1.077 210 L CA 3.284 58.146 54.840 0.037 0.000 0.747 210 L CB -0.452 41.665 42.059 0.097 0.000 0.896 210 L HN -0.560 7.849 8.230 0.297 0.000 0.432 211 E N -1.223 118.960 120.200 -0.028 0.000 2.077 211 E HA -0.379 nan 4.350 nan 0.000 0.193 211 E C 3.104 179.646 176.600 -0.097 0.000 0.989 211 E CA 3.244 59.617 56.400 -0.045 0.000 0.800 211 E CB -0.253 29.441 29.700 -0.010 0.000 0.746 211 E HN -0.030 8.344 8.360 0.025 0.000 0.452 212 Q N -2.315 117.398 119.800 -0.145 0.000 2.437 212 Q HA -0.159 nan 4.340 nan 0.000 0.210 212 Q C 1.420 177.267 176.000 -0.255 0.000 0.972 212 Q CA 2.297 57.986 55.803 -0.190 0.000 0.903 212 Q CB -0.339 28.276 28.738 -0.205 0.000 0.967 212 Q HN -0.169 8.023 8.270 -0.131 0.000 0.486 213 R N -2.030 118.287 120.500 -0.305 0.000 2.334 213 R HA 0.102 nan 4.340 nan 0.000 0.216 213 R C 0.256 176.457 176.300 -0.164 0.000 0.905 213 R CA -0.343 55.583 56.100 -0.289 0.000 1.064 213 R CB 0.238 30.309 30.300 -0.381 0.000 1.046 213 R HN -0.580 7.357 8.270 -0.305 0.150 0.508 214 G N -1.123 107.601 108.800 -0.127 0.000 2.132 214 G HA2 -0.412 nan 3.960 nan 0.000 0.228 214 G HA3 -0.412 nan 3.960 nan 0.000 0.228 214 G C -0.519 174.344 174.900 -0.062 0.000 1.000 214 G CA -0.053 44.998 45.100 -0.082 0.000 0.693 214 G HN -0.414 7.603 8.290 -0.136 0.192 0.515 215 E N -0.883 119.280 120.200 -0.062 0.000 2.222 215 E HA 0.306 nan 4.350 nan 0.000 0.267 215 E C -0.697 175.884 176.600 -0.031 0.000 0.963 215 E CA -1.334 55.043 56.400 -0.038 0.000 0.837 215 E CB 2.516 32.201 29.700 -0.026 0.000 1.183 215 E HN 0.008 8.320 8.360 -0.081 0.000 0.403 216 T N -1.120 113.418 114.554 -0.028 0.000 2.901 216 T HA 0.247 nan 4.350 nan 0.000 0.301 216 T C -1.163 173.511 174.700 -0.042 0.000 1.012 216 T CA -2.404 59.677 62.100 -0.032 0.000 1.135 216 T CB -0.748 68.099 68.868 -0.035 0.000 0.936 216 T HN 0.100 8.324 8.240 -0.026 0.000 0.539 217 P HA 0.122 nan 4.420 nan 0.000 0.274 217 P C -1.358 175.844 177.300 -0.163 0.000 1.260 217 P CA -0.703 62.361 63.100 -0.060 0.000 0.793 217 P CB 0.573 32.261 31.700 -0.020 0.000 1.048 218 I N -0.386 119.991 120.570 -0.322 0.000 2.359 218 I HA -0.068 nan 4.170 nan 0.000 0.294 218 I C -0.568 175.173 176.117 -0.627 0.000 0.987 218 I CA -2.282 58.638 61.300 -0.633 0.000 1.225 218 I CB 0.220 37.417 38.000 -1.337 0.000 1.366 218 I HN 0.213 8.655 8.210 -0.263 -0.390 0.466 219 D N 7.433 127.605 120.400 -0.380 0.000 2.393 219 D HA -0.026 nan 4.640 nan 0.000 0.232 219 D C -0.134 176.079 176.300 -0.145 0.000 1.192 219 D CA -1.094 52.814 54.000 -0.154 0.000 0.882 219 D CB -0.401 40.380 40.800 -0.031 0.000 1.038 219 D HN -0.001 8.532 8.370 -0.311 -0.349 0.499 220 W N 3.533 124.824 121.300 -0.015 0.000 2.961 220 W HA -0.225 nan 4.660 nan 0.000 0.240 220 W C 0.032 176.845 176.519 0.491 0.000 1.305 220 W CA -0.635 56.669 57.345 -0.068 0.000 1.465 220 W CB 0.017 29.303 29.460 -0.290 0.000 1.135 220 W HN 0.001 8.240 8.180 0.098 0.000 0.688 221 M N 2.482 122.427 119.600 0.575 0.000 2.266 221 M HA 0.157 nan 4.480 nan 0.000 0.340 221 M C -2.035 174.480 176.300 0.360 0.000 1.486 221 M CA -2.774 52.762 55.300 0.392 0.000 1.209 221 M CB 0.196 32.856 32.600 0.101 0.000 1.714 221 M HN -0.628 8.091 8.290 0.389 -0.195 0.459 222 P HA 0.175 nan 4.420 nan 0.000 0.271 222 P C -2.007 175.455 177.300 0.270 0.000 1.216 222 P CA -0.548 62.730 63.100 0.297 0.000 0.771 222 P CB 0.386 32.169 31.700 0.139 0.000 0.864 223 V N 3.142 123.204 119.914 0.247 0.000 2.540 223 V HA 0.184 nan 4.120 nan 0.000 0.302 223 V C -0.535 175.633 176.094 0.123 0.000 1.035 223 V CA -0.899 61.508 62.300 0.179 0.000 0.873 223 V CB 2.460 34.349 31.823 0.109 0.000 0.992 223 V HN -0.053 8.270 8.190 0.223 0.000 0.428 224 L N 7.549 128.769 121.223 -0.006 0.000 2.360 224 L HA 0.228 nan 4.340 nan 0.000 0.276 224 L C -1.404 175.442 176.870 -0.039 0.000 1.121 224 L CA -3.281 51.489 54.840 -0.118 0.000 0.845 224 L CB -0.142 41.744 42.059 -0.289 0.000 1.143 224 L HN 0.143 8.377 8.230 0.007 0.000 0.452 225 P HA 0.073 nan 4.420 nan 0.000 0.271 225 P C -1.631 175.643 177.300 -0.043 0.000 1.220 225 P CA -0.164 62.931 63.100 -0.010 0.000 0.768 225 P CB 0.597 32.305 31.700 0.014 0.000 0.848 226 A N 0.000 122.802 122.820 -0.029 0.000 2.254 226 A HA 0.000 nan 4.320 nan 0.000 0.244 226 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 226 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 226 A HN 0.000 8.140 8.150 -0.016 0.000 0.486