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 2j27_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEAVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.207 58.200 0.012 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 K N 2.212 122.620 120.400 0.014 0.000 2.469 3 K HA 0.191 4.508 4.320 -0.005 0.000 0.274 3 K C -1.933 174.695 176.600 0.047 0.000 0.983 3 K CA -0.793 55.506 56.287 0.020 0.000 0.974 3 K CB -0.082 32.427 32.500 0.015 0.000 0.913 3 K HN 0.334 nan 8.250 nan 0.000 0.493 4 P HA -0.064 nan 4.420 nan 0.000 0.274 4 P C -0.909 176.443 177.300 0.088 0.000 1.260 4 P CA -0.402 62.736 63.100 0.065 0.000 0.793 4 P CB 0.424 32.163 31.700 0.065 0.000 1.048 5 Q N 1.262 121.114 119.800 0.086 0.000 2.247 5 Q HA 0.051 4.388 4.340 -0.005 0.000 0.288 5 Q C -1.879 174.181 176.000 0.099 0.000 1.079 5 Q CA -1.130 54.726 55.803 0.089 0.000 0.932 5 Q CB 0.011 28.794 28.738 0.075 0.000 1.133 5 Q HN 0.256 nan 8.270 nan 0.000 0.377 6 P HA 0.211 nan 4.420 nan 0.000 0.274 6 P C -0.718 176.594 177.300 0.019 0.000 1.246 6 P CA 0.001 63.163 63.100 0.102 0.000 0.795 6 P CB 0.866 32.632 31.700 0.110 0.000 1.006 7 I N 0.284 120.855 120.570 0.002 0.000 2.498 7 I HA 0.483 4.650 4.170 -0.005 0.000 0.290 7 I C -0.238 175.842 176.117 -0.062 0.000 1.032 7 I CA -0.982 60.291 61.300 -0.046 0.000 1.073 7 I CB 2.136 40.151 38.000 0.025 0.000 1.251 7 I HN 0.284 nan 8.210 nan 0.000 0.426 8 A N 5.238 127.984 122.820 -0.124 0.000 2.293 8 A HA 0.837 5.154 4.320 -0.005 0.000 0.312 8 A C -0.348 177.260 177.584 0.041 0.000 1.309 8 A CA -0.474 51.535 52.037 -0.047 0.000 0.839 8 A CB 0.720 19.573 19.000 -0.246 0.000 1.155 8 A HN 0.741 nan 8.150 nan 0.000 0.501 9 A N 2.309 125.205 122.820 0.126 0.000 2.258 9 A HA 0.708 5.025 4.320 -0.005 0.000 0.316 9 A C 0.382 177.991 177.584 0.041 0.000 1.279 9 A CA 0.048 52.104 52.037 0.032 0.000 0.876 9 A CB 0.497 19.506 19.000 0.015 0.000 1.170 9 A HN 1.872 nan 8.150 nan 0.000 0.520 10 A N 3.289 125.966 122.820 -0.238 0.000 2.310 10 A HA 0.494 4.811 4.320 -0.005 0.000 0.300 10 A C 0.094 177.447 177.584 -0.385 0.000 1.269 10 A CA -0.498 51.223 52.037 -0.526 0.000 0.909 10 A CB -0.260 18.103 19.000 -1.062 0.000 1.144 10 A HN 0.739 nan 8.150 nan 0.000 0.540 11 N N 3.144 121.747 118.700 -0.161 0.000 2.589 11 N HA 0.129 4.866 4.740 -0.005 0.000 0.232 11 N C 0.136 175.677 175.510 0.052 0.000 1.015 11 N CA -0.714 52.280 53.050 -0.094 0.000 0.931 11 N CB 0.134 38.594 38.487 -0.045 0.000 1.150 11 N HN 0.668 nan 8.380 nan 0.000 0.512 12 W N 3.435 124.679 121.300 -0.094 0.000 2.611 12 W HA 0.053 4.709 4.660 -0.006 0.000 0.251 12 W C 1.048 177.523 176.519 -0.073 0.000 1.265 12 W CA -0.095 57.203 57.345 -0.078 0.000 1.295 12 W CB -0.538 28.884 29.460 -0.063 0.000 1.129 12 W HN 0.529 nan 8.180 nan 0.000 0.630 13 K N -1.393 119.067 120.400 0.101 0.000 2.009 13 K HA -0.354 3.963 4.320 -0.005 0.000 0.262 13 K C 0.271 176.896 176.600 0.041 0.000 1.647 13 K CA 1.302 57.591 56.287 0.003 0.000 0.655 13 K CB -1.676 30.813 32.500 -0.019 0.000 0.797 13 K HN 0.047 nan 8.250 nan 0.000 0.855 14 C N 3.464 122.782 119.300 0.030 0.000 2.560 14 C HA 0.332 4.789 4.460 -0.005 0.000 0.506 14 C C -0.770 174.246 174.990 0.043 0.000 1.116 14 C CA -0.344 58.696 59.018 0.036 0.000 1.425 14 C CB -2.151 25.607 27.740 0.030 0.000 1.543 14 C HN 0.372 nan 8.230 nan 0.000 0.586 15 N N 1.346 120.078 118.700 0.053 0.000 2.416 15 N HA 0.706 5.442 4.740 -0.005 0.000 0.276 15 N C -0.479 174.992 175.510 -0.065 0.000 1.261 15 N CA 0.361 53.403 53.050 -0.012 0.000 0.790 15 N CB 2.140 40.593 38.487 -0.057 0.000 1.554 15 N HN 0.809 nan 8.380 nan 0.000 0.481 16 G N 0.129 108.849 108.800 -0.133 0.000 2.539 16 G HA2 -0.011 3.946 3.960 -0.005 0.000 0.686 16 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.686 16 G C -0.751 174.038 174.900 -0.184 0.000 1.258 16 G CA -0.400 44.534 45.100 -0.278 0.000 0.846 16 G HN 0.768 nan 8.290 nan 0.000 0.647 17 S N -0.215 115.348 115.700 -0.228 0.000 2.718 17 S HA 0.622 5.088 4.470 -0.005 0.000 0.300 17 S C 1.244 175.701 174.600 -0.238 0.000 1.117 17 S CA 0.226 58.343 58.200 -0.138 0.000 1.002 17 S CB 2.020 65.166 63.200 -0.090 0.000 1.092 17 S HN 0.863 nan 8.310 nan 0.000 0.542 18 Q N 0.230 119.976 119.800 -0.091 0.000 2.112 18 Q HA -0.245 4.092 4.340 -0.005 0.000 0.206 18 Q C 2.251 178.175 176.000 -0.127 0.000 0.987 18 Q CA 2.077 57.830 55.803 -0.083 0.000 0.858 18 Q CB -0.280 28.473 28.738 0.025 0.000 0.905 18 Q HN 0.875 nan 8.270 nan 0.000 0.420 19 Q N 0.254 119.989 119.800 -0.108 0.000 2.046 19 Q HA -0.163 4.173 4.340 -0.005 0.000 0.200 19 Q C 2.208 178.109 176.000 -0.164 0.000 0.975 19 Q CA 1.748 57.485 55.803 -0.111 0.000 0.836 19 Q CB -0.009 28.680 28.738 -0.082 0.000 0.896 19 Q HN 0.410 nan 8.270 nan 0.000 0.428 20 S N 0.215 115.793 115.700 -0.204 0.000 2.382 20 S HA -0.124 4.343 4.470 -0.005 0.000 0.228 20 S C 1.964 176.345 174.600 -0.364 0.000 1.027 20 S CA 1.043 59.092 58.200 -0.252 0.000 0.991 20 S CB -0.535 62.513 63.200 -0.255 0.000 0.823 20 S HN 0.447 nan 8.310 nan 0.000 0.469 21 L N 1.162 122.109 121.223 -0.460 0.000 2.109 21 L HA 0.012 4.349 4.340 -0.005 0.000 0.207 21 L C 3.093 179.768 176.870 -0.326 0.000 1.086 21 L CA 1.207 55.680 54.840 -0.612 0.000 0.760 21 L CB -0.790 40.828 42.059 -0.734 0.000 0.910 21 L HN 0.421 nan 8.230 nan 0.000 0.437 22 S N -0.181 115.391 115.700 -0.214 0.000 2.382 22 S HA -0.194 4.273 4.470 -0.005 0.000 0.228 22 S C 1.831 176.338 174.600 -0.154 0.000 1.027 22 S CA 1.349 59.474 58.200 -0.125 0.000 0.991 22 S CB -0.080 63.071 63.200 -0.082 0.000 0.823 22 S HN 0.424 nan 8.310 nan 0.000 0.469 23 E N 0.438 120.527 120.200 -0.184 0.000 2.106 23 E HA -0.075 4.272 4.350 -0.005 0.000 0.192 23 E C 2.099 178.554 176.600 -0.242 0.000 0.984 23 E CA 1.085 57.380 56.400 -0.175 0.000 0.806 23 E CB -0.222 29.386 29.700 -0.154 0.000 0.750 23 E HN 0.496 nan 8.360 nan 0.000 0.458 24 L N 0.534 121.551 121.223 -0.343 0.000 2.046 24 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 24 L C 2.455 178.840 176.870 -0.807 0.000 1.077 24 L CA 0.924 55.428 54.840 -0.560 0.000 0.747 24 L CB -0.355 41.363 42.059 -0.569 0.000 0.896 24 L HN 0.121 nan 8.230 nan 0.000 0.432 25 I N -0.055 120.243 120.570 -0.453 0.000 2.208 25 I HA -0.319 3.848 4.170 -0.005 0.000 0.245 25 I C 2.111 178.103 176.117 -0.209 0.000 1.097 25 I CA 1.351 62.476 61.300 -0.291 0.000 1.363 25 I CB -0.360 37.604 38.000 -0.060 0.000 1.051 25 I HN 0.257 nan 8.210 nan 0.000 0.413 26 D N 0.229 120.529 120.400 -0.167 0.000 2.149 26 D HA -0.195 4.442 4.640 -0.005 0.000 0.198 26 D C 2.017 178.276 176.300 -0.069 0.000 0.990 26 D CA 1.170 55.114 54.000 -0.094 0.000 0.839 26 D CB -0.305 40.448 40.800 -0.080 0.000 0.948 26 D HN 0.213 nan 8.370 nan 0.000 0.460 27 L N 0.165 121.320 121.223 -0.114 0.000 2.027 27 L HA -0.118 4.219 4.340 -0.005 0.000 0.206 27 L C 1.992 178.950 176.870 0.147 0.000 1.074 27 L CA 1.470 56.310 54.840 -0.001 0.000 0.745 27 L CB -0.680 41.375 42.059 -0.007 0.000 0.898 27 L HN -0.150 nan 8.230 nan 0.000 0.433 28 F N 0.424 120.345 119.950 -0.049 0.000 2.126 28 F HA -0.191 4.333 4.527 -0.005 0.000 0.299 28 F C 2.446 178.095 175.800 -0.252 0.000 1.096 28 F CA 1.065 58.926 58.000 -0.231 0.000 1.255 28 F CB -1.762 36.918 39.000 -0.534 0.000 0.997 28 F HN 0.262 nan 8.300 nan 0.000 0.479 29 N N 0.022 118.734 118.700 0.020 0.000 2.289 29 N HA -0.137 4.600 4.740 -0.005 0.000 0.184 29 N C 1.914 177.497 175.510 0.121 0.000 1.016 29 N CA 1.480 54.562 53.050 0.054 0.000 0.872 29 N CB -0.504 37.984 38.487 0.003 0.000 0.973 29 N HN 0.344 nan 8.380 nan 0.000 0.433 30 S N -1.414 114.348 115.700 0.103 0.000 2.575 30 S HA 0.113 4.580 4.470 -0.005 0.000 0.215 30 S C 0.664 175.344 174.600 0.133 0.000 0.966 30 S CA -0.360 57.895 58.200 0.092 0.000 0.911 30 S CB -0.135 63.098 63.200 0.056 0.000 0.780 30 S HN -0.044 nan 8.310 nan 0.000 0.514 31 T N 2.880 117.550 114.554 0.193 0.000 2.901 31 T HA 0.333 4.680 4.350 -0.005 0.000 0.301 31 T C -0.117 174.733 174.700 0.250 0.000 1.012 31 T CA -0.014 62.199 62.100 0.187 0.000 1.135 31 T CB 1.246 70.213 68.868 0.165 0.000 0.936 31 T HN 0.314 nan 8.240 nan 0.000 0.539 32 S N 3.272 119.070 115.700 0.164 0.000 2.422 32 S HA 0.562 5.029 4.470 -0.005 0.000 0.298 32 S C -0.469 174.208 174.600 0.128 0.000 1.118 32 S CA -0.822 57.467 58.200 0.149 0.000 1.083 32 S CB -0.336 62.917 63.200 0.089 0.000 0.971 32 S HN 0.527 nan 8.310 nan 0.000 0.478 33 I N 5.028 125.684 120.570 0.144 0.000 2.436 33 I HA 0.409 4.576 4.170 -0.005 0.000 0.289 33 I C 0.053 176.194 176.117 0.040 0.000 1.010 33 I CA -0.636 60.697 61.300 0.054 0.000 1.098 33 I CB 1.979 39.957 38.000 -0.037 0.000 1.266 33 I HN 0.556 nan 8.210 nan 0.000 0.434 34 N N 5.045 123.786 118.700 0.070 0.000 2.275 34 N HA 0.112 4.849 4.740 -0.005 0.000 0.236 34 N C -0.440 175.142 175.510 0.120 0.000 1.154 34 N CA -0.077 53.020 53.050 0.080 0.000 0.866 34 N CB 0.237 38.775 38.487 0.085 0.000 1.093 34 N HN 0.655 nan 8.380 nan 0.000 0.515 35 H N -2.143 116.924 119.070 -0.005 0.000 2.949 35 H HA 0.351 4.904 4.556 -0.005 0.000 0.356 35 H C -1.351 173.965 175.328 -0.018 0.000 1.212 35 H CA -0.605 55.435 56.048 -0.014 0.000 1.136 35 H CB 1.058 30.801 29.762 -0.032 0.000 1.869 35 H HN -0.242 nan 8.280 nan 0.000 0.556 36 D N 1.115 121.521 120.400 0.009 0.000 2.336 36 D HA 0.327 4.964 4.640 -0.005 0.000 0.249 36 D C -0.875 175.370 176.300 -0.092 0.000 1.213 36 D CA -0.022 53.949 54.000 -0.050 0.000 0.870 36 D CB 0.302 41.120 40.800 0.030 0.000 1.076 36 D HN 0.428 nan 8.370 nan 0.000 0.483 37 V N 4.019 123.797 119.914 -0.225 0.000 2.817 37 V HA 0.311 4.428 4.120 -0.005 0.000 0.303 37 V C -1.458 174.490 176.094 -0.243 0.000 1.151 37 V CA -0.794 61.373 62.300 -0.222 0.000 0.929 37 V CB 2.104 33.724 31.823 -0.339 0.000 1.030 37 V HN 0.478 nan 8.190 nan 0.000 0.427 38 Q N 5.290 124.974 119.800 -0.193 0.000 2.314 38 Q HA 0.485 4.821 4.340 -0.005 0.000 0.257 38 Q C -0.777 174.965 176.000 -0.430 0.000 0.975 38 Q CA 0.072 55.715 55.803 -0.267 0.000 0.933 38 Q CB 0.674 29.309 28.738 -0.171 0.000 1.195 38 Q HN 0.903 nan 8.270 nan 0.000 0.426 39 C N 3.599 122.519 119.300 -0.633 0.000 2.365 39 C HA 0.772 5.229 4.460 -0.005 0.000 0.351 39 C C -0.423 174.131 174.990 -0.726 0.000 1.240 39 C CA -0.816 57.694 59.018 -0.848 0.000 2.062 39 C CB 0.608 27.253 27.740 -1.825 0.000 2.387 39 C HN 0.658 nan 8.230 nan 0.000 0.537 40 V N 3.523 123.120 119.914 -0.529 0.000 2.638 40 V HA 0.458 4.575 4.120 -0.005 0.000 0.306 40 V C -0.530 175.355 176.094 -0.349 0.000 1.052 40 V CA -0.435 61.575 62.300 -0.483 0.000 0.885 40 V CB 1.834 33.342 31.823 -0.525 0.000 0.999 40 V HN 0.662 nan 8.190 nan 0.000 0.424 41 V N 3.998 123.728 119.914 -0.307 0.000 2.313 41 V HA 0.645 4.762 4.120 -0.005 0.000 0.278 41 V C 0.479 176.305 176.094 -0.447 0.000 1.017 41 V CA -0.457 61.559 62.300 -0.474 0.000 0.823 41 V CB 1.491 33.070 31.823 -0.407 0.000 1.010 41 V HN 0.974 nan 8.190 nan 0.000 0.443 42 A N 4.363 126.905 122.820 -0.465 0.000 2.366 42 A HA 0.695 5.012 4.320 -0.005 0.000 0.322 42 A C 0.573 178.004 177.584 -0.255 0.000 1.397 42 A CA -0.229 51.651 52.037 -0.262 0.000 0.984 42 A CB 0.246 19.148 19.000 -0.164 0.000 1.149 42 A HN 0.895 nan 8.150 nan 0.000 0.540 43 S N 1.822 117.447 115.700 -0.126 0.000 2.730 43 S HA 0.689 5.156 4.470 -0.005 0.000 0.284 43 S C 0.610 175.262 174.600 0.088 0.000 1.153 43 S CA 0.139 58.436 58.200 0.162 0.000 0.995 43 S CB 0.656 64.048 63.200 0.321 0.000 1.058 43 S HN 1.290 nan 8.310 nan 0.000 0.552 44 T N -0.854 113.813 114.554 0.189 0.000 2.795 44 T HA 0.194 4.541 4.350 -0.005 0.000 0.314 44 T C 0.739 175.402 174.700 -0.062 0.000 1.069 44 T CA -0.226 61.847 62.100 -0.044 0.000 1.071 44 T CB -0.383 68.473 68.868 -0.019 0.000 0.988 44 T HN 0.448 nan 8.240 nan 0.000 0.543 45 F N 0.737 120.667 119.950 -0.032 0.000 2.161 45 F HA -0.017 4.508 4.527 -0.003 0.000 0.300 45 F C 2.651 178.379 175.800 -0.120 0.000 1.089 45 F CA 0.667 58.623 58.000 -0.073 0.000 1.282 45 F CB -1.248 37.688 39.000 -0.106 0.000 1.010 45 F HN 0.353 nan 8.300 nan 0.000 0.485 46 V N -0.785 119.114 119.914 -0.026 0.000 2.490 46 V HA -0.287 3.829 4.120 -0.005 0.000 0.250 46 V C 1.659 177.675 176.094 -0.131 0.000 1.061 46 V CA 2.027 64.226 62.300 -0.169 0.000 1.064 46 V CB -0.862 30.741 31.823 -0.366 0.000 0.670 46 V HN 0.451 nan 8.190 nan 0.000 0.461 47 H N -1.279 117.864 119.070 0.122 0.000 2.539 47 H HA 0.215 4.768 4.556 -0.005 0.000 0.269 47 H C 1.981 177.422 175.328 0.188 0.000 0.980 47 H CA -0.104 56.032 56.048 0.148 0.000 1.152 47 H CB 0.099 29.968 29.762 0.177 0.000 1.407 47 H HN 0.302 nan 8.280 nan 0.000 0.564 48 L N 0.292 121.680 121.223 0.276 0.000 2.046 48 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 48 L C 2.713 179.831 176.870 0.414 0.000 1.077 48 L CA 1.027 56.063 54.840 0.327 0.000 0.747 48 L CB -0.381 41.879 42.059 0.335 0.000 0.896 48 L HN 0.394 nan 8.230 nan 0.000 0.432 49 A N -0.294 122.788 122.820 0.437 0.000 1.908 49 A HA -0.269 4.048 4.320 -0.005 0.000 0.218 49 A C 2.358 180.079 177.584 0.228 0.000 1.181 49 A CA 1.991 54.275 52.037 0.411 0.000 0.627 49 A CB -0.565 18.667 19.000 0.387 0.000 0.818 49 A HN 0.399 nan 8.150 nan 0.000 0.445 50 M N -0.605 119.124 119.600 0.215 0.000 2.117 50 M HA -0.126 4.351 4.480 -0.005 0.000 0.262 50 M C 2.187 178.575 176.300 0.147 0.000 1.065 50 M CA 2.559 57.955 55.300 0.159 0.000 1.114 50 M CB -1.056 31.639 32.600 0.158 0.000 1.361 50 M HN 0.437 nan 8.290 nan 0.000 0.408 51 T N 0.269 114.938 114.554 0.191 0.000 2.821 51 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 51 T C 1.828 176.599 174.700 0.117 0.000 1.046 51 T CA 1.875 64.073 62.100 0.164 0.000 1.139 51 T CB -0.152 68.829 68.868 0.189 0.000 0.871 51 T HN 0.517 nan 8.240 nan 0.000 0.454 52 K N 0.200 120.674 120.400 0.123 0.000 2.063 52 K HA -0.170 4.147 4.320 -0.005 0.000 0.208 52 K C 2.266 178.887 176.600 0.035 0.000 1.048 52 K CA 1.815 58.141 56.287 0.065 0.000 0.928 52 K CB -0.156 32.359 32.500 0.025 0.000 0.713 52 K HN 0.183 nan 8.250 nan 0.000 0.442 53 E N 0.486 120.712 120.200 0.042 0.000 2.072 53 E HA -0.103 4.243 4.350 -0.005 0.000 0.191 53 E C 1.819 178.435 176.600 0.026 0.000 0.985 53 E CA 1.393 57.807 56.400 0.025 0.000 0.801 53 E CB 0.172 29.893 29.700 0.034 0.000 0.750 53 E HN 0.223 nan 8.360 nan 0.000 0.452 54 R N -0.550 119.973 120.500 0.039 0.000 2.156 54 R HA 0.124 4.461 4.340 -0.005 0.000 0.207 54 R C 0.386 176.699 176.300 0.021 0.000 1.040 54 R CA -0.192 55.923 56.100 0.025 0.000 1.013 54 R CB -0.477 29.839 30.300 0.026 0.000 0.931 54 R HN 0.151 nan 8.270 nan 0.000 0.465 55 L N 2.341 123.585 121.223 0.036 0.000 2.418 55 L HA 0.007 4.343 4.340 -0.005 0.000 0.274 55 L C 0.735 177.621 176.870 0.027 0.000 1.135 55 L CA 0.586 55.443 54.840 0.027 0.000 0.870 55 L CB 1.115 43.209 42.059 0.058 0.000 1.154 55 L HN 0.094 nan 8.230 nan 0.000 0.462 56 S N 2.085 117.794 115.700 0.015 0.000 2.733 56 S HA 0.141 4.608 4.470 -0.005 0.000 0.247 56 S C 0.531 175.153 174.600 0.036 0.000 1.043 56 S CA -0.309 57.903 58.200 0.021 0.000 1.066 56 S CB -0.442 62.757 63.200 -0.002 0.000 1.045 56 S HN 0.725 nan 8.310 nan 0.000 0.586 57 H N 4.696 123.738 119.070 -0.048 0.000 2.929 57 H HA 0.214 4.767 4.556 -0.005 0.000 0.317 57 H C -1.641 173.750 175.328 0.105 0.000 1.031 57 H CA -0.821 55.226 56.048 -0.001 0.000 1.466 57 H CB 1.450 31.137 29.762 -0.124 0.000 1.482 57 H HN 0.115 nan 8.280 nan 0.000 0.561 58 P HA -0.099 nan 4.420 nan 0.000 0.222 58 P C 0.462 177.914 177.300 0.255 0.000 1.147 58 P CA 1.168 64.345 63.100 0.129 0.000 0.790 58 P CB 0.334 32.038 31.700 0.008 0.000 0.780 59 K N -1.520 119.195 120.400 0.524 0.000 2.404 59 K HA 0.142 4.459 4.320 -0.005 0.000 0.194 59 K C 0.051 176.656 176.600 0.007 0.000 1.023 59 K CA 0.037 56.448 56.287 0.206 0.000 1.094 59 K CB -0.023 32.531 32.500 0.090 0.000 0.841 59 K HN 0.131 nan 8.250 nan 0.000 0.523 60 F N 0.774 120.714 119.950 -0.017 0.000 2.480 60 F HA 0.292 4.815 4.527 -0.005 0.000 0.329 60 F C 0.217 175.940 175.800 -0.128 0.000 1.091 60 F CA -1.396 56.533 58.000 -0.119 0.000 0.972 60 F CB 1.467 40.429 39.000 -0.065 0.000 1.150 60 F HN -0.305 nan 8.300 nan 0.000 0.467 61 V N 0.694 120.542 119.914 -0.110 0.000 3.001 61 V HA 0.697 4.814 4.120 -0.005 0.000 0.314 61 V C -0.516 175.494 176.094 -0.140 0.000 1.099 61 V CA -1.130 61.082 62.300 -0.147 0.000 0.989 61 V CB 1.922 33.523 31.823 -0.370 0.000 1.040 61 V HN 0.601 nan 8.190 nan 0.000 0.434 62 I N 2.024 122.575 120.570 -0.032 0.000 2.577 62 I HA 0.847 5.013 4.170 -0.005 0.000 0.300 62 I C 0.509 176.665 176.117 0.064 0.000 0.990 62 I CA -0.134 61.166 61.300 0.002 0.000 1.283 62 I CB 1.665 39.710 38.000 0.075 0.000 1.411 62 I HN 1.079 nan 8.210 nan 0.000 0.515 63 A N 3.216 126.071 122.820 0.058 0.000 2.539 63 A HA 0.898 5.215 4.320 -0.005 0.000 0.296 63 A C -0.921 176.726 177.584 0.105 0.000 1.073 63 A CA -0.629 51.502 52.037 0.158 0.000 0.700 63 A CB 1.385 20.474 19.000 0.149 0.000 1.296 63 A HN 0.784 nan 8.150 nan 0.000 0.405 64 A N -0.098 122.815 122.820 0.155 0.000 2.279 64 A HA 0.611 4.928 4.320 -0.005 0.000 0.303 64 A C 0.396 177.957 177.584 -0.037 0.000 1.108 64 A CA -0.316 51.756 52.037 0.059 0.000 0.830 64 A CB 0.532 19.648 19.000 0.193 0.000 1.106 64 A HN 0.844 nan 8.150 nan 0.000 0.493 65 Q N -0.504 119.174 119.800 -0.205 0.000 2.356 65 Q HA 0.136 4.473 4.340 -0.005 0.000 0.205 65 Q C -0.337 175.582 176.000 -0.135 0.000 0.901 65 Q CA 0.232 55.922 55.803 -0.187 0.000 0.938 65 Q CB 0.313 28.891 28.738 -0.267 0.000 1.081 65 Q HN 0.734 nan 8.270 nan 0.000 0.517 66 N N -0.997 117.648 118.700 -0.091 0.000 3.348 66 N HA 0.550 5.287 4.740 -0.005 0.000 0.233 66 N C -2.188 173.422 175.510 0.166 0.000 1.440 66 N CA -0.013 53.053 53.050 0.025 0.000 0.887 66 N CB 1.202 39.711 38.487 0.036 0.000 1.410 66 N HN -0.009 nan 8.380 nan 0.000 0.502 67 A N 0.178 123.039 122.820 0.068 0.000 2.566 67 A HA 0.673 4.990 4.320 -0.005 0.000 0.290 67 A C -1.354 176.185 177.584 -0.075 0.000 1.071 67 A CA -0.586 51.460 52.037 0.014 0.000 0.658 67 A CB 0.339 19.288 19.000 -0.084 0.000 1.285 67 A HN 0.806 nan 8.150 nan 0.000 0.427 68 I N -2.075 118.418 120.570 -0.129 0.000 2.822 68 I HA 0.799 4.965 4.170 -0.005 0.000 0.312 68 I C 1.039 177.038 176.117 -0.197 0.000 1.011 68 I CA -0.432 60.752 61.300 -0.194 0.000 1.105 68 I CB 1.985 39.808 38.000 -0.294 0.000 1.291 68 I HN 0.771 nan 8.210 nan 0.000 0.474 69 A N 2.932 125.627 122.820 -0.208 0.000 1.897 69 A HA 0.095 4.412 4.320 -0.005 0.000 0.215 69 A C 0.979 178.493 177.584 -0.117 0.000 1.181 69 A CA 1.101 53.045 52.037 -0.155 0.000 0.620 69 A CB -0.245 18.675 19.000 -0.133 0.000 0.821 69 A HN 0.790 nan 8.150 nan 0.000 0.443 70 K N -0.509 119.808 120.400 -0.137 0.000 2.435 70 K HA 0.527 4.844 4.320 -0.005 0.000 0.251 70 K C -0.738 175.877 176.600 0.025 0.000 0.954 70 K CA -0.562 55.704 56.287 -0.035 0.000 0.820 70 K CB 2.083 34.592 32.500 0.015 0.000 1.292 70 K HN 0.123 nan 8.250 nan 0.000 0.436 71 S N 0.288 116.038 115.700 0.083 0.000 2.589 71 S HA 0.647 5.114 4.470 -0.005 0.000 0.265 71 S C 0.387 175.147 174.600 0.266 0.000 1.342 71 S CA 0.364 58.649 58.200 0.142 0.000 1.005 71 S CB 1.058 64.301 63.200 0.072 0.000 0.909 71 S HN 0.880 nan 8.310 nan 0.000 0.555 72 G N -0.178 108.755 108.800 0.223 0.000 2.291 72 G HA2 0.366 4.323 3.960 -0.005 0.000 0.249 72 G HA3 0.366 4.323 3.960 -0.005 0.000 0.249 72 G C -1.012 173.714 174.900 -0.290 0.000 1.340 72 G CA -0.351 44.749 45.100 0.000 0.000 1.017 72 G HN 1.040 nan 8.290 nan 0.000 0.470 73 A N -0.028 122.320 122.820 -0.787 0.000 3.056 73 A HA 0.669 4.986 4.320 -0.005 0.000 0.274 73 A C -0.642 176.380 177.584 -0.937 0.000 1.661 73 A CA 0.015 51.646 52.037 -0.676 0.000 1.363 73 A CB -1.238 17.471 19.000 -0.485 0.000 1.139 73 A HN 0.954 nan 8.150 nan 0.000 0.598 74 F N 0.312 120.238 119.950 -0.039 0.000 2.584 74 F HA 0.206 4.732 4.527 -0.001 0.000 0.328 74 F C 0.667 176.435 175.800 -0.053 0.000 1.407 74 F CA -0.673 57.301 58.000 -0.043 0.000 1.145 74 F CB 0.430 39.401 39.000 -0.048 0.000 1.440 74 F HN 0.132 nan 8.300 nan 0.000 0.580 75 T N 0.984 115.558 114.554 0.033 0.000 2.908 75 T HA 0.349 4.696 4.350 -0.005 0.000 0.301 75 T C 1.216 175.923 174.700 0.011 0.000 1.019 75 T CA 1.667 63.768 62.100 0.002 0.000 1.152 75 T CB 0.592 69.448 68.868 -0.019 0.000 0.966 75 T HN 0.977 nan 8.240 nan 0.000 0.540 76 G N 2.970 111.759 108.800 -0.017 0.000 2.234 76 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.235 76 G HA3 -0.182 3.775 3.960 -0.005 0.000 0.235 76 G C 0.053 174.917 174.900 -0.059 0.000 0.997 76 G CA -0.317 44.764 45.100 -0.033 0.000 0.623 76 G HN 0.622 nan 8.290 nan 0.000 0.514 77 E N -0.057 120.115 120.200 -0.047 0.000 2.250 77 E HA 0.653 5.000 4.350 -0.005 0.000 0.265 77 E C -0.180 176.292 176.600 -0.215 0.000 1.033 77 E CA -0.568 55.772 56.400 -0.101 0.000 0.888 77 E CB 2.239 31.916 29.700 -0.039 0.000 1.151 77 E HN 0.229 nan 8.360 nan 0.000 0.412 78 V N 1.368 121.061 119.914 -0.369 0.000 2.555 78 V HA 0.286 4.402 4.120 -0.005 0.000 0.302 78 V C 0.218 176.160 176.094 -0.252 0.000 1.038 78 V CA -0.616 61.405 62.300 -0.464 0.000 0.887 78 V CB 1.745 32.899 31.823 -1.115 0.000 0.991 78 V HN 0.772 nan 8.190 nan 0.000 0.434 79 S N 4.264 119.868 115.700 -0.160 0.000 2.690 79 S HA 0.597 5.064 4.470 -0.005 0.000 0.291 79 S C 0.917 175.478 174.600 -0.064 0.000 1.138 79 S CA -0.778 57.359 58.200 -0.104 0.000 1.013 79 S CB 1.338 64.507 63.200 -0.052 0.000 1.053 79 S HN 0.475 nan 8.310 nan 0.000 0.539 80 L N 0.610 121.787 121.223 -0.077 0.000 2.012 80 L HA -0.002 4.335 4.340 -0.005 0.000 0.210 80 L C -0.772 176.184 176.870 0.143 0.000 1.073 80 L CA 1.324 56.140 54.840 -0.040 0.000 0.748 80 L CB -1.727 40.249 42.059 -0.138 0.000 0.891 80 L HN 0.514 nan 8.230 nan 0.000 0.431 81 P HA -0.176 nan 4.420 nan 0.000 0.216 81 P C 1.831 179.200 177.300 0.115 0.000 1.150 81 P CA 1.501 64.668 63.100 0.111 0.000 0.837 81 P CB 0.052 31.792 31.700 0.067 0.000 0.786 82 I N -1.515 119.100 120.570 0.076 0.000 2.252 82 I HA -0.216 3.950 4.170 -0.005 0.000 0.245 82 I C 2.245 178.444 176.117 0.135 0.000 1.102 82 I CA 1.278 62.615 61.300 0.063 0.000 1.385 82 I CB -0.528 37.454 38.000 -0.030 0.000 1.064 82 I HN -0.091 nan 8.210 nan 0.000 0.414 83 L N 0.564 121.894 121.223 0.179 0.000 2.046 83 L HA -0.235 4.102 4.340 -0.005 0.000 0.208 83 L C 2.645 179.723 176.870 0.347 0.000 1.077 83 L CA 1.391 56.419 54.840 0.313 0.000 0.747 83 L CB -0.554 41.745 42.059 0.399 0.000 0.896 83 L HN 0.234 nan 8.230 nan 0.000 0.432 84 K N 0.515 121.109 120.400 0.323 0.000 2.026 84 K HA -0.275 4.042 4.320 -0.005 0.000 0.208 84 K C 1.755 178.418 176.600 0.106 0.000 1.048 84 K CA 2.199 58.565 56.287 0.131 0.000 0.929 84 K CB -0.136 32.438 32.500 0.123 0.000 0.713 84 K HN 0.213 nan 8.250 nan 0.000 0.439 85 D N -0.539 119.945 120.400 0.140 0.000 2.182 85 D HA -0.193 4.443 4.640 -0.005 0.000 0.201 85 D C 1.439 177.839 176.300 0.166 0.000 0.986 85 D CA 0.855 54.930 54.000 0.125 0.000 0.847 85 D CB -0.066 40.809 40.800 0.126 0.000 0.942 85 D HN 0.264 nan 8.370 nan 0.000 0.467 86 F N -0.230 119.752 119.950 0.054 0.000 2.811 86 F HA 0.252 4.776 4.527 -0.006 0.000 0.301 86 F C 1.709 177.542 175.800 0.055 0.000 1.151 86 F CA 0.879 58.914 58.000 0.058 0.000 1.412 86 F CB 0.396 39.443 39.000 0.078 0.000 1.113 86 F HN 0.107 nan 8.300 nan 0.000 0.579 87 G N 0.767 109.612 108.800 0.075 0.000 2.136 87 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.242 87 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.242 87 G C -0.249 174.691 174.900 0.066 0.000 0.989 87 G CA 0.193 45.296 45.100 0.005 0.000 0.682 87 G HN 0.211 nan 8.290 nan 0.000 0.522 88 V N 1.059 121.067 119.914 0.157 0.000 2.383 88 V HA 0.443 4.560 4.120 -0.005 0.000 0.275 88 V C 1.053 177.179 176.094 0.053 0.000 1.036 88 V CA 0.080 62.505 62.300 0.207 0.000 0.889 88 V CB 1.627 33.665 31.823 0.359 0.000 0.985 88 V HN 0.404 nan 8.190 nan 0.000 0.459 89 N N 2.658 121.394 118.700 0.060 0.000 2.171 89 N HA 0.109 4.846 4.740 -0.005 0.000 0.212 89 N C -0.640 174.917 175.510 0.078 0.000 1.184 89 N CA -0.159 52.766 53.050 -0.207 0.000 0.888 89 N CB 0.584 39.004 38.487 -0.112 0.000 1.038 89 N HN 0.619 nan 8.380 nan 0.000 0.517 90 W N 1.105 122.505 121.300 0.167 0.000 2.689 90 W HA 0.636 5.293 4.660 -0.005 0.000 0.340 90 W C -0.406 176.270 176.519 0.260 0.000 1.060 90 W CA -0.429 57.039 57.345 0.204 0.000 1.218 90 W CB 1.343 30.853 29.460 0.083 0.000 1.410 90 W HN -0.220 nan 8.180 nan 0.000 0.528 91 I N 1.895 122.689 120.570 0.372 0.000 2.775 91 I HA 0.436 4.603 4.170 -0.005 0.000 0.295 91 I C -1.452 174.734 176.117 0.114 0.000 1.287 91 I CA -0.976 60.434 61.300 0.182 0.000 1.029 91 I CB 1.620 39.617 38.000 -0.004 0.000 1.282 91 I HN 0.034 nan 8.210 nan 0.000 0.426 92 V N 7.504 127.461 119.914 0.072 0.000 2.432 92 V HA 0.493 4.610 4.120 -0.005 0.000 0.275 92 V C -0.134 175.966 176.094 0.010 0.000 1.043 92 V CA -0.247 62.082 62.300 0.049 0.000 0.925 92 V CB 1.250 33.100 31.823 0.046 0.000 0.985 92 V HN 0.460 nan 8.190 nan 0.000 0.466 93 L N 3.147 124.369 121.223 -0.001 0.000 2.409 93 L HA 0.740 5.077 4.340 -0.005 0.000 0.262 93 L C 0.946 177.807 176.870 -0.015 0.000 0.992 93 L CA -0.387 54.439 54.840 -0.022 0.000 0.817 93 L CB 2.087 44.105 42.059 -0.067 0.000 1.350 93 L HN 0.812 nan 8.230 nan 0.000 0.411 94 G N 0.174 108.969 108.800 -0.008 0.000 2.153 94 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.252 94 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.252 94 G C 0.343 175.227 174.900 -0.027 0.000 0.994 94 G CA 0.237 45.322 45.100 -0.025 0.000 0.698 94 G HN 0.816 nan 8.290 nan 0.000 0.521 95 H N 0.818 119.849 119.070 -0.065 0.000 3.038 95 H HA 0.160 4.713 4.556 -0.005 0.000 0.338 95 H C 1.842 177.099 175.328 -0.119 0.000 1.041 95 H CA 1.173 57.170 56.048 -0.085 0.000 1.394 95 H CB 0.892 30.616 29.762 -0.063 0.000 1.357 95 H HN 0.245 nan 8.280 nan 0.000 0.600 96 S N 3.162 118.508 115.700 -0.589 0.000 2.392 96 S HA -0.209 4.258 4.470 -0.005 0.000 0.232 96 S C 1.651 176.105 174.600 -0.243 0.000 1.041 96 S CA 1.981 59.961 58.200 -0.367 0.000 1.026 96 S CB -0.031 62.888 63.200 -0.469 0.000 0.845 96 S HN 0.778 nan 8.310 nan 0.000 0.465 97 E N 0.086 120.296 120.200 0.016 0.000 2.150 97 E HA -0.040 4.307 4.350 -0.005 0.000 0.193 97 E C 2.530 178.928 176.600 -0.335 0.000 0.985 97 E CA 0.860 57.062 56.400 -0.330 0.000 0.814 97 E CB -0.023 29.655 29.700 -0.037 0.000 0.752 97 E HN 0.504 nan 8.360 nan 0.000 0.466 98 R N 0.300 120.810 120.500 0.016 0.000 2.119 98 R HA 0.060 4.397 4.340 -0.005 0.000 0.222 98 R C 2.249 178.546 176.300 -0.005 0.000 1.088 98 R CA 0.562 56.745 56.100 0.140 0.000 0.984 98 R CB -0.091 30.333 30.300 0.208 0.000 0.884 98 R HN 0.072 nan 8.270 nan 0.000 0.447 99 R N 0.586 121.041 120.500 -0.075 0.000 2.096 99 R HA -0.066 4.271 4.340 -0.005 0.000 0.235 99 R C 2.250 178.470 176.300 -0.133 0.000 1.127 99 R CA 1.527 57.573 56.100 -0.090 0.000 0.968 99 R CB -0.247 29.988 30.300 -0.108 0.000 0.861 99 R HN 0.174 nan 8.270 nan 0.000 0.440 100 A N -0.021 122.639 122.820 -0.265 0.000 1.874 100 A HA -0.080 4.237 4.320 -0.005 0.000 0.214 100 A C 1.382 178.867 177.584 -0.164 0.000 1.189 100 A CA 0.918 52.792 52.037 -0.272 0.000 0.615 100 A CB -0.199 18.504 19.000 -0.496 0.000 0.830 100 A HN 0.249 nan 8.150 nan 0.000 0.443 101 Y N -2.910 117.168 120.300 -0.369 0.000 2.524 101 Y HA 0.204 4.751 4.550 -0.006 0.000 0.270 101 Y C 0.599 176.165 175.900 -0.557 0.000 1.094 101 Y CA -0.367 57.358 58.100 -0.625 0.000 1.276 101 Y CB -0.146 37.571 38.460 -1.239 0.000 1.130 101 Y HN 0.392 nan 8.280 nan 0.000 0.536 102 Y N -0.763 119.626 120.300 0.149 0.000 2.716 102 Y HA 0.544 5.091 4.550 -0.005 0.000 0.260 102 Y C 1.533 177.462 175.900 0.047 0.000 1.141 102 Y CA -0.984 57.172 58.100 0.093 0.000 1.168 102 Y CB 0.549 39.061 38.460 0.087 0.000 1.189 102 Y HN 0.147 nan 8.280 nan 0.000 0.549 103 G N 0.429 109.297 108.800 0.114 0.000 2.153 103 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.252 103 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.252 103 G C -0.030 174.898 174.900 0.047 0.000 0.994 103 G CA -0.075 45.068 45.100 0.072 0.000 0.698 103 G HN 0.454 nan 8.290 nan 0.000 0.521 104 E N 2.078 122.302 120.200 0.040 0.000 1.941 104 E HA 0.352 4.698 4.350 -0.005 0.000 0.275 104 E C 1.182 177.776 176.600 -0.009 0.000 1.113 104 E CA 0.288 56.698 56.400 0.016 0.000 0.878 104 E CB 0.402 30.115 29.700 0.022 0.000 1.070 104 E HN 0.530 nan 8.360 nan 0.000 0.399 105 T N 0.457 115.006 114.554 -0.009 0.000 2.726 105 T HA 0.050 4.397 4.350 -0.005 0.000 0.294 105 T C 1.205 175.889 174.700 -0.026 0.000 1.013 105 T CA -0.670 61.420 62.100 -0.017 0.000 0.996 105 T CB 0.712 69.574 68.868 -0.010 0.000 1.016 105 T HN 0.173 nan 8.240 nan 0.000 0.529 106 N N 0.818 119.500 118.700 -0.029 0.000 2.137 106 N HA -0.109 4.627 4.740 -0.005 0.000 0.190 106 N C 1.734 177.223 175.510 -0.035 0.000 1.017 106 N CA 1.430 54.457 53.050 -0.038 0.000 0.859 106 N CB -0.486 37.979 38.487 -0.037 0.000 1.002 106 N HN 0.689 nan 8.380 nan 0.000 0.428 107 E N 0.399 120.584 120.200 -0.025 0.000 2.076 107 E HA 0.084 4.431 4.350 -0.005 0.000 0.190 107 E C 2.078 178.661 176.600 -0.029 0.000 0.979 107 E CA 0.303 56.690 56.400 -0.022 0.000 0.807 107 E CB -0.166 29.526 29.700 -0.013 0.000 0.761 107 E HN 0.353 nan 8.360 nan 0.000 0.454 108 I N 0.007 120.560 120.570 -0.027 0.000 2.226 108 I HA -0.238 3.929 4.170 -0.005 0.000 0.245 108 I C 1.970 178.060 176.117 -0.045 0.000 1.100 108 I CA 0.644 61.923 61.300 -0.034 0.000 1.374 108 I CB -0.130 37.856 38.000 -0.023 0.000 1.057 108 I HN -0.002 nan 8.210 nan 0.000 0.413 109 V N 1.015 120.902 119.914 -0.044 0.000 2.343 109 V HA -0.315 3.802 4.120 -0.005 0.000 0.247 109 V C 2.709 178.762 176.094 -0.069 0.000 1.051 109 V CA 2.031 64.297 62.300 -0.056 0.000 1.036 109 V CB -1.057 30.732 31.823 -0.056 0.000 0.654 109 V HN 0.506 nan 8.190 nan 0.000 0.451 110 A N -0.193 122.589 122.820 -0.062 0.000 1.902 110 A HA -0.246 4.071 4.320 -0.005 0.000 0.217 110 A C 1.987 179.529 177.584 -0.070 0.000 1.181 110 A CA 2.054 54.051 52.037 -0.067 0.000 0.623 110 A CB -0.574 18.399 19.000 -0.045 0.000 0.818 110 A HN 0.536 nan 8.150 nan 0.000 0.443 111 D N -0.384 119.979 120.400 -0.061 0.000 2.149 111 D HA -0.064 4.573 4.640 -0.005 0.000 0.201 111 D C 1.948 178.198 176.300 -0.083 0.000 0.972 111 D CA 1.084 55.047 54.000 -0.063 0.000 0.835 111 D CB -0.196 40.572 40.800 -0.054 0.000 0.966 111 D HN 0.480 nan 8.370 nan 0.000 0.476 112 K N 0.354 120.699 120.400 -0.091 0.000 2.026 112 K HA -0.064 4.253 4.320 -0.005 0.000 0.208 112 K C 2.168 178.690 176.600 -0.131 0.000 1.048 112 K CA 0.622 56.840 56.287 -0.114 0.000 0.929 112 K CB -0.140 32.297 32.500 -0.105 0.000 0.713 112 K HN -0.017 nan 8.250 nan 0.000 0.439 113 V N 1.560 121.400 119.914 -0.124 0.000 2.287 113 V HA -0.290 3.827 4.120 -0.005 0.000 0.248 113 V C 2.390 178.397 176.094 -0.145 0.000 1.053 113 V CA 2.157 64.370 62.300 -0.145 0.000 1.027 113 V CB -0.730 30.999 31.823 -0.157 0.000 0.646 113 V HN 0.382 nan 8.190 nan 0.000 0.447 114 A N -0.232 122.514 122.820 -0.122 0.000 1.933 114 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 114 A C 2.403 179.936 177.584 -0.085 0.000 1.175 114 A CA 2.017 53.992 52.037 -0.104 0.000 0.628 114 A CB -0.715 18.239 19.000 -0.077 0.000 0.814 114 A HN 0.579 nan 8.150 nan 0.000 0.444 115 A N -0.159 122.607 122.820 -0.090 0.000 1.898 115 A HA 0.196 4.513 4.320 -0.005 0.000 0.216 115 A C 2.489 180.023 177.584 -0.083 0.000 1.181 115 A CA 1.958 53.947 52.037 -0.079 0.000 0.620 115 A CB -0.943 18.000 19.000 -0.096 0.000 0.819 115 A HN 0.998 nan 8.150 nan 0.000 0.442 116 A N -0.555 122.179 122.820 -0.143 0.000 1.898 116 A HA 0.013 4.330 4.320 -0.005 0.000 0.216 116 A C 2.221 179.815 177.584 0.016 0.000 1.181 116 A CA 1.731 53.661 52.037 -0.178 0.000 0.620 116 A CB -0.937 17.867 19.000 -0.327 0.000 0.819 116 A HN 0.372 nan 8.150 nan 0.000 0.442 117 V N -0.078 119.809 119.914 -0.046 0.000 2.343 117 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 117 V C 3.038 179.131 176.094 -0.002 0.000 1.051 117 V CA 1.952 64.229 62.300 -0.039 0.000 1.036 117 V CB -1.172 30.584 31.823 -0.111 0.000 0.654 117 V HN 0.612 nan 8.190 nan 0.000 0.451 118 A N -1.017 121.799 122.820 -0.006 0.000 1.972 118 A HA -0.189 4.128 4.320 -0.005 0.000 0.219 118 A C 2.385 179.996 177.584 0.044 0.000 1.169 118 A CA 1.929 53.970 52.037 0.008 0.000 0.635 118 A CB -0.527 18.471 19.000 -0.003 0.000 0.810 118 A HN 0.474 nan 8.150 nan 0.000 0.446 119 S N -1.671 114.089 115.700 0.100 0.000 2.650 119 S HA 0.332 4.799 4.470 -0.005 0.000 0.219 119 S C 1.277 175.979 174.600 0.170 0.000 0.960 119 S CA 1.181 59.486 58.200 0.174 0.000 0.925 119 S CB -0.522 62.852 63.200 0.290 0.000 0.775 119 S HN 1.734 nan 8.310 nan 0.000 0.525 120 G N 0.168 109.028 108.800 0.099 0.000 2.175 120 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.244 120 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.244 120 G C -0.026 174.810 174.900 -0.107 0.000 0.982 120 G CA -0.089 44.995 45.100 -0.026 0.000 0.641 120 G HN 0.443 nan 8.290 nan 0.000 0.527 121 F N 1.003 120.884 119.950 -0.114 0.000 2.410 121 F HA 0.672 5.195 4.527 -0.006 0.000 0.334 121 F C 1.238 176.856 175.800 -0.303 0.000 1.134 121 F CA -0.510 57.387 58.000 -0.171 0.000 1.227 121 F CB 0.600 39.522 39.000 -0.131 0.000 1.194 121 F HN -0.089 nan 8.300 nan 0.000 0.571 122 M N 2.653 122.035 119.600 -0.363 0.000 2.180 122 M HA 0.318 4.795 4.480 -0.005 0.000 0.358 122 M C -0.829 175.179 176.300 -0.486 0.000 1.233 122 M CA -0.373 54.483 55.300 -0.740 0.000 1.114 122 M CB 0.962 32.411 32.600 -1.917 0.000 1.594 122 M HN 0.161 nan 8.290 nan 0.000 0.467 123 V N 5.446 125.158 119.914 -0.337 0.000 2.487 123 V HA 0.472 4.589 4.120 -0.005 0.000 0.298 123 V C -0.045 175.994 176.094 -0.090 0.000 1.028 123 V CA -0.659 61.550 62.300 -0.152 0.000 0.860 123 V CB 2.068 33.802 31.823 -0.148 0.000 0.991 123 V HN 0.683 nan 8.190 nan 0.000 0.427 124 I N 4.486 125.072 120.570 0.027 0.000 2.287 124 I HA 0.529 4.696 4.170 -0.005 0.000 0.290 124 I C 0.653 176.773 176.117 0.006 0.000 1.069 124 I CA -0.087 61.251 61.300 0.065 0.000 1.237 124 I CB 1.085 39.176 38.000 0.151 0.000 1.418 124 I HN 0.699 nan 8.210 nan 0.000 0.481 125 A N 6.362 129.162 122.820 -0.033 0.000 2.260 125 A HA 0.536 4.853 4.320 -0.005 0.000 0.308 125 A C -0.373 177.181 177.584 -0.051 0.000 1.254 125 A CA -0.352 51.648 52.037 -0.060 0.000 0.874 125 A CB 0.374 19.312 19.000 -0.104 0.000 1.153 125 A HN 0.759 nan 8.150 nan 0.000 0.527 126 C N 3.332 122.594 119.300 -0.064 0.000 2.358 126 C HA 0.769 5.226 4.460 -0.005 0.000 0.342 126 C C 0.451 175.372 174.990 -0.115 0.000 1.234 126 C CA -0.407 58.551 59.018 -0.101 0.000 1.969 126 C CB -0.454 27.199 27.740 -0.144 0.000 2.346 126 C HN 0.787 nan 8.230 nan 0.000 0.525 127 I N 0.409 120.909 120.570 -0.116 0.000 3.264 127 I HA 1.039 5.206 4.170 -0.005 0.000 0.315 127 I C -0.160 175.879 176.117 -0.129 0.000 1.154 127 I CA -0.565 60.681 61.300 -0.091 0.000 0.962 127 I CB 2.219 40.198 38.000 -0.035 0.000 1.265 127 I HN 0.846 nan 8.210 nan 0.000 0.463 128 G N 1.781 110.537 108.800 -0.074 0.000 2.352 128 G HA2 0.306 4.263 3.960 -0.005 0.000 0.305 128 G HA3 0.306 4.263 3.960 -0.005 0.000 0.305 128 G C -1.915 172.963 174.900 -0.037 0.000 1.537 128 G CA -0.605 44.428 45.100 -0.110 0.000 0.959 128 G HN 1.036 nan 8.290 nan 0.000 0.668 129 E N 0.048 120.292 120.200 0.074 0.000 2.222 129 E HA 0.700 5.047 4.350 -0.005 0.000 0.272 129 E C 0.528 177.218 176.600 0.150 0.000 0.982 129 E CA -0.078 56.396 56.400 0.123 0.000 0.842 129 E CB 1.426 31.251 29.700 0.209 0.000 1.144 129 E HN 0.906 nan 8.360 nan 0.000 0.397 130 T N -0.319 114.319 114.554 0.140 0.000 2.788 130 T HA 0.135 4.482 4.350 -0.005 0.000 0.280 130 T C 1.331 176.217 174.700 0.311 0.000 0.984 130 T CA -0.567 61.640 62.100 0.179 0.000 0.972 130 T CB 0.649 69.569 68.868 0.086 0.000 1.039 130 T HN 0.422 nan 8.240 nan 0.000 0.530 131 L N 0.372 121.769 121.223 0.289 0.000 2.012 131 L HA -0.101 4.236 4.340 -0.005 0.000 0.210 131 L C 2.796 179.696 176.870 0.051 0.000 1.073 131 L CA 1.846 56.782 54.840 0.159 0.000 0.748 131 L CB -1.090 41.051 42.059 0.136 0.000 0.891 131 L HN 0.784 nan 8.230 nan 0.000 0.431 132 Q N -0.085 119.750 119.800 0.059 0.000 2.124 132 Q HA -0.233 4.103 4.340 -0.005 0.000 0.202 132 Q C 2.112 178.129 176.000 0.029 0.000 0.977 132 Q CA 2.054 57.874 55.803 0.029 0.000 0.850 132 Q CB -0.045 28.711 28.738 0.030 0.000 0.901 132 Q HN 0.698 nan 8.270 nan 0.000 0.429 133 E N -0.278 119.955 120.200 0.056 0.000 2.072 133 E HA -0.205 4.141 4.350 -0.005 0.000 0.191 133 E C 2.071 178.702 176.600 0.052 0.000 0.985 133 E CA 1.098 57.532 56.400 0.057 0.000 0.801 133 E CB -0.103 29.644 29.700 0.078 0.000 0.750 133 E HN 0.096 nan 8.360 nan 0.000 0.452 134 R N 1.717 122.253 120.500 0.060 0.000 2.070 134 R HA -0.157 4.180 4.340 -0.005 0.000 0.233 134 R C 1.786 178.047 176.300 -0.064 0.000 1.137 134 R CA 1.849 57.948 56.100 -0.003 0.000 0.945 134 R CB -0.244 29.978 30.300 -0.130 0.000 0.845 134 R HN 0.131 nan 8.270 nan 0.000 0.430 135 E N -0.358 119.791 120.200 -0.084 0.000 2.153 135 E HA -0.111 4.236 4.350 -0.005 0.000 0.194 135 E C 1.663 178.239 176.600 -0.039 0.000 0.988 135 E CA 1.395 57.748 56.400 -0.077 0.000 0.811 135 E CB -0.003 29.655 29.700 -0.068 0.000 0.746 135 E HN 0.293 nan 8.360 nan 0.000 0.466 136 S N -0.892 114.797 115.700 -0.018 0.000 2.562 136 S HA 0.074 4.541 4.470 -0.005 0.000 0.221 136 S C 1.248 175.847 174.600 -0.002 0.000 0.975 136 S CA 0.585 58.781 58.200 -0.006 0.000 0.918 136 S CB 0.500 63.703 63.200 0.005 0.000 0.772 136 S HN 0.526 nan 8.310 nan 0.000 0.531 137 G N 1.774 110.572 108.800 -0.003 0.000 2.147 137 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.244 137 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.244 137 G C 0.499 175.409 174.900 0.018 0.000 1.005 137 G CA 0.065 45.167 45.100 0.004 0.000 0.713 137 G HN 0.497 nan 8.290 nan 0.000 0.515 138 R N -0.274 120.242 120.500 0.028 0.000 2.507 138 R HA 0.228 4.564 4.340 -0.005 0.000 0.298 138 R C 2.123 178.454 176.300 0.052 0.000 0.999 138 R CA 0.502 56.623 56.100 0.034 0.000 1.082 138 R CB -0.005 30.313 30.300 0.030 0.000 1.246 138 R HN 0.312 nan 8.270 nan 0.000 0.553 139 T N 1.237 115.832 114.554 0.070 0.000 2.635 139 T HA -0.265 4.082 4.350 -0.005 0.000 0.267 139 T C 2.037 176.780 174.700 0.072 0.000 1.040 139 T CA 1.969 64.132 62.100 0.105 0.000 1.156 139 T CB -0.099 68.849 68.868 0.133 0.000 0.863 139 T HN 0.420 nan 8.240 nan 0.000 0.430 140 A N 0.542 123.390 122.820 0.047 0.000 1.877 140 A HA -0.029 4.288 4.320 -0.005 0.000 0.216 140 A C 2.591 180.188 177.584 0.021 0.000 1.186 140 A CA 1.576 53.631 52.037 0.030 0.000 0.620 140 A CB -1.174 17.845 19.000 0.031 0.000 0.822 140 A HN 0.345 nan 8.150 nan 0.000 0.443 141 V N -0.309 119.620 119.914 0.024 0.000 2.427 141 V HA -0.173 3.944 4.120 -0.005 0.000 0.248 141 V C 2.424 178.519 176.094 0.002 0.000 1.051 141 V CA 2.222 64.531 62.300 0.016 0.000 1.048 141 V CB -0.297 31.538 31.823 0.021 0.000 0.666 141 V HN 0.321 nan 8.190 nan 0.000 0.456 142 V N -0.361 119.562 119.914 0.014 0.000 2.270 142 V HA -0.186 3.931 4.120 -0.005 0.000 0.245 142 V C 2.457 178.543 176.094 -0.013 0.000 1.043 142 V CA 2.206 64.511 62.300 0.008 0.000 1.014 142 V CB -0.350 31.494 31.823 0.034 0.000 0.645 142 V HN 0.440 nan 8.190 nan 0.000 0.447 143 V N -0.317 119.599 119.914 0.005 0.000 2.427 143 V HA -0.188 3.929 4.120 -0.005 0.000 0.248 143 V C 2.242 178.260 176.094 -0.126 0.000 1.051 143 V CA 1.598 63.889 62.300 -0.015 0.000 1.048 143 V CB -0.471 31.380 31.823 0.046 0.000 0.666 143 V HN 0.430 nan 8.190 nan 0.000 0.456 144 L N -0.420 120.717 121.223 -0.143 0.000 2.156 144 L HA -0.123 4.214 4.340 -0.005 0.000 0.208 144 L C 2.579 179.242 176.870 -0.344 0.000 1.095 144 L CA 1.620 56.275 54.840 -0.308 0.000 0.770 144 L CB -0.869 41.099 42.059 -0.150 0.000 0.914 144 L HN 0.341 nan 8.230 nan 0.000 0.439 145 T N -0.897 113.560 114.554 -0.162 0.000 2.821 145 T HA -0.186 4.161 4.350 -0.005 0.000 0.267 145 T C 1.895 176.509 174.700 -0.143 0.000 1.046 145 T CA 1.111 63.140 62.100 -0.118 0.000 1.139 145 T CB -0.073 68.766 68.868 -0.049 0.000 0.871 145 T HN 0.369 nan 8.240 nan 0.000 0.454 146 Q N 0.228 119.944 119.800 -0.140 0.000 2.050 146 Q HA 0.014 4.351 4.340 -0.005 0.000 0.202 146 Q C 2.320 178.213 176.000 -0.178 0.000 0.980 146 Q CA 1.254 56.982 55.803 -0.126 0.000 0.840 146 Q CB -0.256 28.425 28.738 -0.095 0.000 0.898 146 Q HN 0.475 nan 8.270 nan 0.000 0.424 147 I N 0.148 120.542 120.570 -0.294 0.000 2.439 147 I HA -0.195 3.972 4.170 -0.005 0.000 0.251 147 I C 2.069 177.910 176.117 -0.460 0.000 1.139 147 I CA 0.720 61.807 61.300 -0.356 0.000 1.438 147 I CB -0.071 37.671 38.000 -0.430 0.000 1.085 147 I HN 0.154 nan 8.210 nan 0.000 0.427 148 A N 0.748 123.200 122.820 -0.613 0.000 1.940 148 A HA -0.194 4.122 4.320 -0.005 0.000 0.219 148 A C 2.458 180.041 177.584 -0.000 0.000 1.176 148 A CA 1.760 53.645 52.037 -0.252 0.000 0.631 148 A CB -0.941 18.033 19.000 -0.043 0.000 0.814 148 A HN 0.545 nan 8.150 nan 0.000 0.446 149 A N -0.064 122.727 122.820 -0.049 0.000 1.877 149 A HA -0.084 4.232 4.320 -0.005 0.000 0.216 149 A C 2.120 179.703 177.584 -0.003 0.000 1.186 149 A CA 1.522 53.553 52.037 -0.010 0.000 0.620 149 A CB -0.602 18.378 19.000 -0.033 0.000 0.822 149 A HN 0.492 nan 8.150 nan 0.000 0.443 150 I N -0.193 120.356 120.570 -0.034 0.000 2.163 150 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 150 I C 2.942 179.069 176.117 0.016 0.000 1.085 150 I CA 1.214 62.486 61.300 -0.047 0.000 1.347 150 I CB -0.279 37.665 38.000 -0.094 0.000 1.044 150 I HN 0.355 nan 8.210 nan 0.000 0.408 151 A N 0.570 123.490 122.820 0.167 0.000 1.969 151 A HA -0.243 4.074 4.320 -0.005 0.000 0.218 151 A C 2.207 179.956 177.584 0.274 0.000 1.169 151 A CA 1.729 54.004 52.037 0.398 0.000 0.635 151 A CB -0.422 19.050 19.000 0.787 0.000 0.810 151 A HN 0.282 nan 8.150 nan 0.000 0.445 152 K N 0.429 120.946 120.400 0.195 0.000 2.211 152 K HA -0.127 4.190 4.320 -0.005 0.000 0.204 152 K C 1.003 177.657 176.600 0.090 0.000 1.047 152 K CA 1.590 57.960 56.287 0.138 0.000 0.935 152 K CB -0.108 32.455 32.500 0.105 0.000 0.728 152 K HN 0.288 nan 8.250 nan 0.000 0.452 153 K N 0.114 120.547 120.400 0.054 0.000 2.372 153 K HA 0.248 4.565 4.320 -0.005 0.000 0.200 153 K C 0.042 176.641 176.600 -0.002 0.000 1.022 153 K CA 0.020 56.315 56.287 0.013 0.000 1.125 153 K CB 0.401 32.890 32.500 -0.017 0.000 0.855 153 K HN 0.157 nan 8.250 nan 0.000 0.524 154 L N 0.663 121.901 121.223 0.025 0.000 2.319 154 L HA 0.409 4.745 4.340 -0.005 0.000 0.267 154 L C -0.027 176.907 176.870 0.107 0.000 1.011 154 L CA -0.952 53.888 54.840 0.001 0.000 0.818 154 L CB 1.767 43.743 42.059 -0.138 0.000 1.316 154 L HN -0.199 nan 8.230 nan 0.000 0.432 155 K N 0.181 120.639 120.400 0.097 0.000 2.139 155 K HA 0.303 4.620 4.320 -0.005 0.000 0.243 155 K C 0.430 177.183 176.600 0.255 0.000 0.983 155 K CA -0.808 55.565 56.287 0.144 0.000 0.890 155 K CB 1.884 34.433 32.500 0.082 0.000 1.090 155 K HN 0.353 nan 8.250 nan 0.000 0.445 156 K N 1.055 121.585 120.400 0.217 0.000 2.074 156 K HA -0.225 4.092 4.320 -0.005 0.000 0.209 156 K C 1.725 178.483 176.600 0.264 0.000 1.048 156 K CA 1.936 58.366 56.287 0.239 0.000 0.926 156 K CB -0.205 32.346 32.500 0.086 0.000 0.713 156 K HN 0.693 nan 8.250 nan 0.000 0.444 157 A N 1.102 124.016 122.820 0.156 0.000 2.067 157 A HA -0.142 4.175 4.320 -0.005 0.000 0.219 157 A C 1.373 179.025 177.584 0.114 0.000 1.158 157 A CA 1.716 53.821 52.037 0.113 0.000 0.661 157 A CB -0.284 18.754 19.000 0.063 0.000 0.801 157 A HN 0.381 nan 8.150 nan 0.000 0.452 158 D N -1.379 119.086 120.400 0.107 0.000 2.312 158 D HA -0.110 4.527 4.640 -0.005 0.000 0.211 158 D C 1.238 177.503 176.300 -0.058 0.000 0.964 158 D CA 0.573 54.563 54.000 -0.018 0.000 0.877 158 D CB -0.301 40.428 40.800 -0.117 0.000 0.924 158 D HN 0.742 nan 8.370 nan 0.000 0.515 159 W N 1.728 123.027 121.300 -0.002 0.000 2.465 159 W HA 0.038 4.695 4.660 -0.004 0.000 0.268 159 W C 2.384 178.896 176.519 -0.011 0.000 1.242 159 W CA 0.709 58.054 57.345 0.001 0.000 1.248 159 W CB -0.280 29.189 29.460 0.016 0.000 1.118 159 W HN -0.071 nan 8.180 nan 0.000 0.587 160 A N 0.032 122.948 122.820 0.159 0.000 2.070 160 A HA -0.151 4.166 4.320 -0.005 0.000 0.220 160 A C 1.875 179.458 177.584 -0.002 0.000 1.159 160 A CA 1.268 53.351 52.037 0.077 0.000 0.656 160 A CB -0.280 18.751 19.000 0.053 0.000 0.800 160 A HN 0.043 nan 8.150 nan 0.000 0.453 161 K N -0.623 119.742 120.400 -0.058 0.000 2.358 161 K HA 0.290 4.607 4.320 -0.005 0.000 0.197 161 K C -0.350 176.130 176.600 -0.199 0.000 1.025 161 K CA 0.142 56.339 56.287 -0.151 0.000 1.104 161 K CB 0.526 32.939 32.500 -0.145 0.000 0.855 161 K HN 0.284 nan 8.250 nan 0.000 0.531 162 V N 1.374 121.199 119.914 -0.148 0.000 2.581 162 V HA 0.383 4.500 4.120 -0.005 0.000 0.303 162 V C -0.199 175.872 176.094 -0.039 0.000 1.041 162 V CA -0.907 61.291 62.300 -0.170 0.000 0.907 162 V CB 2.361 33.971 31.823 -0.354 0.000 0.994 162 V HN -0.241 nan 8.190 nan 0.000 0.442 163 V N 4.929 124.827 119.914 -0.027 0.000 2.656 163 V HA 0.522 4.639 4.120 -0.005 0.000 0.307 163 V C -0.608 175.512 176.094 0.044 0.000 1.051 163 V CA -0.607 61.727 62.300 0.056 0.000 0.893 163 V CB 2.108 33.997 31.823 0.109 0.000 0.999 163 V HN 0.570 nan 8.190 nan 0.000 0.426 164 I N 3.395 124.005 120.570 0.067 0.000 2.359 164 I HA 0.634 4.801 4.170 -0.005 0.000 0.294 164 I C 0.444 176.568 176.117 0.013 0.000 0.987 164 I CA -0.335 60.986 61.300 0.035 0.000 1.225 164 I CB 1.629 39.665 38.000 0.059 0.000 1.366 164 I HN 0.735 nan 8.210 nan 0.000 0.466 165 A N 6.930 129.747 122.820 -0.004 0.000 2.258 165 A HA 0.379 4.696 4.320 -0.005 0.000 0.316 165 A C -1.008 176.548 177.584 -0.046 0.000 1.279 165 A CA -0.486 51.540 52.037 -0.017 0.000 0.876 165 A CB 0.289 19.275 19.000 -0.023 0.000 1.170 165 A HN 0.578 nan 8.150 nan 0.000 0.520 166 Y N 2.426 122.644 120.300 -0.137 0.000 2.404 166 Y HA 0.390 4.937 4.550 -0.005 0.000 0.344 166 Y C -0.003 175.822 175.900 -0.125 0.000 0.995 166 Y CA -0.169 57.862 58.100 -0.114 0.000 1.201 166 Y CB 0.561 38.951 38.460 -0.117 0.000 1.151 166 Y HN 0.682 nan 8.280 nan 0.000 0.517 167 E N 5.116 124.775 120.200 -0.903 0.000 2.134 167 E HA 0.492 4.839 4.350 -0.005 0.000 0.278 167 E C -0.795 175.101 176.600 -1.172 0.000 0.959 167 E CA -0.853 55.005 56.400 -0.903 0.000 0.783 167 E CB 1.201 30.527 29.700 -0.624 0.000 1.095 167 E HN 0.795 nan 8.360 nan 0.000 0.399 168 A N 3.936 126.105 122.820 -1.085 0.000 2.655 168 A HA 0.089 4.406 4.320 -0.005 0.000 0.297 168 A C 1.219 178.183 177.584 -1.034 0.000 1.461 168 A CA -0.279 51.098 52.037 -1.099 0.000 1.146 168 A CB -0.236 18.067 19.000 -1.162 0.000 1.108 168 A HN 0.569 nan 8.150 nan 0.000 0.550 169 V N 3.369 122.863 119.914 -0.700 0.000 2.469 169 V HA -0.239 3.878 4.120 -0.005 0.000 0.251 169 V C 2.168 178.112 176.094 -0.250 0.000 1.064 169 V CA 2.085 64.151 62.300 -0.390 0.000 1.066 169 V CB -0.922 30.770 31.823 -0.218 0.000 0.667 169 V HN 1.103 nan 8.190 nan 0.000 0.461 170 W N 0.238 121.522 121.300 -0.027 0.000 2.721 170 W HA 0.205 4.862 4.660 -0.005 0.000 0.245 170 W C 1.679 178.212 176.519 0.023 0.000 1.276 170 W CA 0.707 58.056 57.345 0.007 0.000 1.342 170 W CB -0.699 28.777 29.460 0.026 0.000 1.135 170 W HN 0.332 nan 8.180 nan 0.000 0.654 171 A N 0.744 123.411 122.820 -0.255 0.000 2.390 171 A HA 0.283 4.600 4.320 -0.005 0.000 0.232 171 A C 0.672 178.187 177.584 -0.114 0.000 1.233 171 A CA -0.354 51.606 52.037 -0.129 0.000 0.907 171 A CB -0.429 18.388 19.000 -0.306 0.000 0.967 171 A HN 0.155 nan 8.150 nan 0.000 0.512 172 I N 0.595 121.077 120.570 -0.147 0.000 2.517 172 I HA 0.306 4.473 4.170 -0.005 0.000 0.285 172 I C 1.569 177.679 176.117 -0.011 0.000 1.106 172 I CA 1.009 62.252 61.300 -0.094 0.000 1.402 172 I CB 0.504 38.439 38.000 -0.109 0.000 1.399 172 I HN 0.434 nan 8.210 nan 0.000 0.535 173 G N 4.213 113.018 108.800 0.008 0.000 2.220 173 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.269 173 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.269 173 G C 0.875 175.801 174.900 0.044 0.000 0.977 173 G CA 0.846 45.966 45.100 0.033 0.000 0.634 173 G HN 0.706 nan 8.290 nan 0.000 0.539 174 T N -2.222 112.363 114.554 0.051 0.000 3.086 174 T HA 0.449 4.796 4.350 -0.005 0.000 0.250 174 T C 2.379 177.122 174.700 0.072 0.000 1.074 174 T CA 1.477 63.619 62.100 0.070 0.000 0.988 174 T CB 0.386 69.313 68.868 0.098 0.000 0.988 174 T HN 2.149 nan 8.240 nan 0.000 0.530 175 G N 1.481 110.320 108.800 0.065 0.000 2.189 175 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.267 175 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.267 175 G C 0.020 174.967 174.900 0.078 0.000 0.975 175 G CA 0.475 45.612 45.100 0.062 0.000 0.644 175 G HN 0.748 nan 8.290 nan 0.000 0.537 176 K N 0.758 121.221 120.400 0.106 0.000 2.414 176 K HA 0.584 4.901 4.320 -0.005 0.000 0.251 176 K C 0.443 177.153 176.600 0.182 0.000 1.037 176 K CA -0.671 55.698 56.287 0.136 0.000 0.980 176 K CB 1.335 33.925 32.500 0.150 0.000 1.280 176 K HN 0.133 nan 8.250 nan 0.000 0.451 177 V N 3.426 123.430 119.914 0.150 0.000 2.963 177 V HA 0.223 4.340 4.120 -0.005 0.000 0.306 177 V C 0.184 176.411 176.094 0.221 0.000 1.077 177 V CA -0.008 62.396 62.300 0.174 0.000 1.124 177 V CB 0.894 32.789 31.823 0.120 0.000 0.987 177 V HN 0.916 nan 8.190 nan 0.000 0.487 178 A N 4.594 127.548 122.820 0.225 0.000 2.531 178 A HA 0.425 4.742 4.320 -0.005 0.000 0.236 178 A C 0.723 178.342 177.584 0.058 0.000 1.062 178 A CA 0.481 52.660 52.037 0.238 0.000 0.760 178 A CB -0.230 18.857 19.000 0.146 0.000 0.995 178 A HN 1.334 nan 8.150 nan 0.000 0.501 179 T N 0.866 115.480 114.554 0.100 0.000 2.802 179 T HA 0.279 4.626 4.350 -0.005 0.000 0.305 179 T C -1.719 172.951 174.700 -0.050 0.000 1.053 179 T CA -0.763 61.349 62.100 0.021 0.000 1.058 179 T CB 0.245 69.135 68.868 0.037 0.000 0.988 179 T HN 0.372 nan 8.240 nan 0.000 0.539 180 P HA -0.180 nan 4.420 nan 0.000 0.216 180 P C 1.783 179.035 177.300 -0.080 0.000 1.154 180 P CA 1.384 64.431 63.100 -0.088 0.000 0.865 180 P CB 0.019 31.688 31.700 -0.052 0.000 0.789 181 Q N -0.505 119.271 119.800 -0.039 0.000 2.079 181 Q HA -0.229 4.108 4.340 -0.005 0.000 0.200 181 Q C 2.231 178.224 176.000 -0.011 0.000 0.974 181 Q CA 1.469 57.256 55.803 -0.027 0.000 0.840 181 Q CB -0.350 28.382 28.738 -0.010 0.000 0.898 181 Q HN 0.281 nan 8.270 nan 0.000 0.430 182 Q N -0.159 119.657 119.800 0.027 0.000 2.050 182 Q HA -0.170 4.166 4.340 -0.005 0.000 0.202 182 Q C 2.111 178.153 176.000 0.071 0.000 0.980 182 Q CA 1.555 57.417 55.803 0.098 0.000 0.840 182 Q CB -0.208 28.671 28.738 0.234 0.000 0.898 182 Q HN 0.508 nan 8.270 nan 0.000 0.424 183 A N 0.760 123.560 122.820 -0.033 0.000 1.877 183 A HA -0.278 4.039 4.320 -0.005 0.000 0.216 183 A C 2.053 179.518 177.584 -0.198 0.000 1.186 183 A CA 1.734 53.696 52.037 -0.126 0.000 0.620 183 A CB -0.655 18.074 19.000 -0.451 0.000 0.822 183 A HN 0.320 nan 8.150 nan 0.000 0.443 184 Q N 0.304 119.993 119.800 -0.185 0.000 2.096 184 Q HA -0.205 4.132 4.340 -0.005 0.000 0.204 184 Q C 1.764 177.730 176.000 -0.057 0.000 0.982 184 Q CA 2.426 58.143 55.803 -0.143 0.000 0.850 184 Q CB -0.444 28.230 28.738 -0.106 0.000 0.901 184 Q HN 0.748 nan 8.270 nan 0.000 0.422 185 E N -0.513 119.664 120.200 -0.039 0.000 2.106 185 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 185 E C 1.870 178.448 176.600 -0.037 0.000 0.984 185 E CA 0.812 57.200 56.400 -0.021 0.000 0.806 185 E CB -0.184 29.513 29.700 -0.005 0.000 0.750 185 E HN 0.525 nan 8.360 nan 0.000 0.458 186 A N 1.058 123.828 122.820 -0.083 0.000 1.873 186 A HA -0.181 4.136 4.320 -0.005 0.000 0.215 186 A C 1.797 179.282 177.584 -0.164 0.000 1.186 186 A CA 1.224 53.109 52.037 -0.254 0.000 0.616 186 A CB -0.760 17.786 19.000 -0.757 0.000 0.823 186 A HN 0.299 nan 8.150 nan 0.000 0.442 187 H N -0.743 118.192 119.070 -0.226 0.000 2.353 187 H HA -0.081 4.472 4.556 -0.005 0.000 0.300 187 H C 2.501 177.791 175.328 -0.063 0.000 1.090 187 H CA 0.957 56.942 56.048 -0.105 0.000 1.327 187 H CB 0.019 29.757 29.762 -0.041 0.000 1.383 187 H HN 0.567 nan 8.280 nan 0.000 0.508 188 A N 1.078 123.939 122.820 0.068 0.000 1.969 188 A HA -0.114 4.203 4.320 -0.005 0.000 0.218 188 A C 2.360 179.958 177.584 0.023 0.000 1.169 188 A CA 0.875 52.931 52.037 0.031 0.000 0.635 188 A CB -0.492 18.514 19.000 0.010 0.000 0.810 188 A HN 0.272 nan 8.150 nan 0.000 0.445 189 L N -0.036 121.192 121.223 0.009 0.000 2.027 189 L HA -0.068 4.269 4.340 -0.005 0.000 0.206 189 L C 2.200 179.101 176.870 0.051 0.000 1.074 189 L CA 1.694 56.547 54.840 0.022 0.000 0.745 189 L CB -0.416 41.639 42.059 -0.007 0.000 0.898 189 L HN 0.415 nan 8.230 nan 0.000 0.433 190 I N -0.676 119.900 120.570 0.009 0.000 2.163 190 I HA -0.322 3.844 4.170 -0.005 0.000 0.243 190 I C 2.748 178.927 176.117 0.103 0.000 1.085 190 I CA 1.544 62.863 61.300 0.033 0.000 1.347 190 I CB -0.374 37.599 38.000 -0.044 0.000 1.044 190 I HN 0.270 nan 8.210 nan 0.000 0.408 191 R N 0.800 121.335 120.500 0.058 0.000 2.096 191 R HA -0.179 4.158 4.340 -0.005 0.000 0.235 191 R C 2.598 178.927 176.300 0.048 0.000 1.127 191 R CA 1.821 57.950 56.100 0.048 0.000 0.968 191 R CB -0.164 30.152 30.300 0.026 0.000 0.861 191 R HN 0.490 nan 8.270 nan 0.000 0.440 192 S N -0.787 114.948 115.700 0.057 0.000 2.382 192 S HA -0.202 4.265 4.470 -0.005 0.000 0.228 192 S C 1.759 176.389 174.600 0.050 0.000 1.027 192 S CA 0.943 59.163 58.200 0.033 0.000 0.991 192 S CB -0.662 62.558 63.200 0.034 0.000 0.823 192 S HN 0.621 nan 8.310 nan 0.000 0.469 193 W N 2.019 123.285 121.300 -0.058 0.000 2.355 193 W HA -0.057 4.600 4.660 -0.005 0.000 0.309 193 W C 2.159 178.615 176.519 -0.105 0.000 1.206 193 W CA 1.500 58.809 57.345 -0.059 0.000 1.284 193 W CB -0.434 29.006 29.460 -0.033 0.000 1.145 193 W HN 0.127 nan 8.180 nan 0.000 0.502 194 V N -0.106 119.931 119.914 0.205 0.000 2.343 194 V HA -0.318 3.799 4.120 -0.005 0.000 0.247 194 V C 2.434 178.356 176.094 -0.288 0.000 1.051 194 V CA 2.092 64.341 62.300 -0.086 0.000 1.036 194 V CB -1.300 30.453 31.823 -0.116 0.000 0.654 194 V HN 0.300 nan 8.190 nan 0.000 0.451 195 S N -0.530 115.061 115.700 -0.183 0.000 2.353 195 S HA -0.249 4.217 4.470 -0.005 0.000 0.222 195 S C 2.354 176.811 174.600 -0.238 0.000 1.035 195 S CA 2.294 60.384 58.200 -0.184 0.000 1.025 195 S CB -0.385 62.747 63.200 -0.114 0.000 0.902 195 S HN 0.614 nan 8.310 nan 0.000 0.440 196 S N 0.032 115.569 115.700 -0.272 0.000 2.368 196 S HA 0.021 4.488 4.470 -0.005 0.000 0.224 196 S C 1.998 176.352 174.600 -0.410 0.000 1.029 196 S CA 0.928 58.949 58.200 -0.299 0.000 0.988 196 S CB -0.287 62.745 63.200 -0.279 0.000 0.838 196 S HN 0.350 nan 8.310 nan 0.000 0.462 197 K N 0.293 120.293 120.400 -0.667 0.000 2.211 197 K HA 0.199 4.515 4.320 -0.005 0.000 0.201 197 K C 1.657 177.969 176.600 -0.481 0.000 1.052 197 K CA 0.606 56.460 56.287 -0.721 0.000 0.973 197 K CB 0.003 31.635 32.500 -1.447 0.000 0.766 197 K HN 0.429 nan 8.250 nan 0.000 0.466 198 I N -1.602 118.686 120.570 -0.470 0.000 3.443 198 I HA 0.202 4.368 4.170 -0.005 0.000 0.277 198 I C 0.929 176.863 176.117 -0.305 0.000 1.169 198 I CA 0.434 61.494 61.300 -0.400 0.000 1.419 198 I CB -0.026 37.570 38.000 -0.674 0.000 1.331 198 I HN 0.020 nan 8.210 nan 0.000 0.458 199 G N 0.132 108.756 108.800 -0.294 0.000 2.352 199 G HA2 0.344 4.301 3.960 -0.005 0.000 0.303 199 G HA3 0.344 4.301 3.960 -0.005 0.000 0.303 199 G C 0.264 175.059 174.900 -0.175 0.000 1.593 199 G CA -0.149 44.832 45.100 -0.198 0.000 0.963 199 G HN 0.159 nan 8.290 nan 0.000 0.685 200 A N 0.461 123.205 122.820 -0.127 0.000 1.933 200 A HA 0.043 4.359 4.320 -0.005 0.000 0.218 200 A C 2.127 179.663 177.584 -0.081 0.000 1.175 200 A CA 2.651 54.630 52.037 -0.097 0.000 0.628 200 A CB -0.545 18.411 19.000 -0.074 0.000 0.814 200 A HN 1.035 nan 8.150 nan 0.000 0.444 201 D N 0.199 120.553 120.400 -0.076 0.000 2.084 201 D HA -0.138 4.499 4.640 -0.005 0.000 0.194 201 D C 1.733 178.000 176.300 -0.056 0.000 0.990 201 D CA 1.623 55.592 54.000 -0.053 0.000 0.826 201 D CB -1.223 39.553 40.800 -0.041 0.000 0.971 201 D HN 0.202 nan 8.370 nan 0.000 0.453 202 V N 1.247 121.104 119.914 -0.095 0.000 2.343 202 V HA -0.216 3.901 4.120 -0.005 0.000 0.247 202 V C 2.788 178.819 176.094 -0.105 0.000 1.051 202 V CA 1.972 64.206 62.300 -0.109 0.000 1.036 202 V CB -1.025 30.643 31.823 -0.258 0.000 0.654 202 V HN 0.416 nan 8.190 nan 0.000 0.451 203 A N 0.370 123.108 122.820 -0.137 0.000 1.933 203 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 203 A C 2.375 179.937 177.584 -0.038 0.000 1.175 203 A CA 1.951 53.931 52.037 -0.096 0.000 0.628 203 A CB -1.097 17.842 19.000 -0.101 0.000 0.814 203 A HN 0.551 nan 8.150 nan 0.000 0.444 204 G N -1.168 107.611 108.800 -0.034 0.000 2.484 204 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.218 204 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.218 204 G C 1.318 176.222 174.900 0.007 0.000 1.130 204 G CA 0.733 45.825 45.100 -0.013 0.000 0.784 204 G HN 0.473 nan 8.290 nan 0.000 0.543 205 E N -0.522 119.688 120.200 0.016 0.000 2.400 205 E HA 0.098 4.445 4.350 -0.005 0.000 0.195 205 E C 0.620 177.260 176.600 0.067 0.000 1.012 205 E CA -0.418 56.006 56.400 0.041 0.000 0.875 205 E CB 0.139 29.865 29.700 0.044 0.000 0.859 205 E HN 0.331 nan 8.360 nan 0.000 0.498 206 L N 2.083 123.350 121.223 0.072 0.000 2.455 206 L HA 0.080 4.417 4.340 -0.005 0.000 0.272 206 L C -0.202 176.726 176.870 0.096 0.000 1.174 206 L CA 0.064 54.973 54.840 0.115 0.000 0.869 206 L CB 0.440 42.577 42.059 0.129 0.000 1.130 206 L HN -0.286 nan 8.230 nan 0.000 0.474 207 R N 5.578 126.143 120.500 0.109 0.000 2.265 207 R HA 0.531 4.867 4.340 -0.005 0.000 0.314 207 R C -0.851 175.498 176.300 0.081 0.000 1.053 207 R CA 0.067 56.224 56.100 0.095 0.000 0.931 207 R CB 0.472 30.838 30.300 0.109 0.000 1.024 207 R HN 0.611 nan 8.270 nan 0.000 0.457 208 I N 4.986 125.592 120.570 0.059 0.000 2.382 208 I HA 0.291 4.458 4.170 -0.005 0.000 0.286 208 I C -0.399 175.751 176.117 0.055 0.000 1.002 208 I CA -0.527 60.759 61.300 -0.023 0.000 1.135 208 I CB 0.974 38.883 38.000 -0.152 0.000 1.288 208 I HN 0.272 nan 8.210 nan 0.000 0.448 209 L N 5.754 127.014 121.223 0.061 0.000 2.343 209 L HA 0.439 4.776 4.340 -0.005 0.000 0.275 209 L C -0.706 176.359 176.870 0.325 0.000 1.056 209 L CA -0.918 54.015 54.840 0.155 0.000 0.804 209 L CB 1.348 43.461 42.059 0.090 0.000 1.203 209 L HN 0.467 nan 8.230 nan 0.000 0.440 210 Y N 0.742 121.246 120.300 0.341 0.000 2.342 210 Y HA 0.676 5.223 4.550 -0.005 0.000 0.334 210 Y C 0.062 176.143 175.900 0.302 0.000 1.067 210 Y CA -0.623 57.742 58.100 0.441 0.000 1.128 210 Y CB 1.842 40.556 38.460 0.424 0.000 1.200 210 Y HN 0.513 nan 8.280 nan 0.000 0.464 211 G N 1.665 109.921 108.800 -0.906 0.000 2.591 211 G HA2 0.556 4.512 3.960 -0.005 0.000 0.306 211 G HA3 0.556 4.512 3.960 -0.005 0.000 0.306 211 G C -0.752 173.458 174.900 -1.150 0.000 1.334 211 G CA -0.694 43.937 45.100 -0.783 0.000 0.981 211 G HN 1.418 nan 8.290 nan 0.000 0.491 212 G N -0.208 108.220 108.800 -0.619 0.000 2.372 212 G HA2 0.418 4.375 3.960 -0.005 0.000 0.207 212 G HA3 0.418 4.375 3.960 -0.005 0.000 0.207 212 G C 0.305 175.182 174.900 -0.037 0.000 1.473 212 G CA 0.246 45.142 45.100 -0.340 0.000 1.183 212 G HN 1.757 nan 8.290 nan 0.000 0.607 213 S N -1.820 113.875 115.700 -0.008 0.000 3.561 213 S HA -0.222 4.245 4.470 -0.005 0.000 0.318 213 S C 1.041 175.686 174.600 0.074 0.000 1.181 213 S CA 0.714 58.944 58.200 0.050 0.000 0.916 213 S CB -1.400 61.841 63.200 0.068 0.000 0.966 213 S HN 1.784 nan 8.310 nan 0.000 0.550 214 V N 2.731 122.689 119.914 0.072 0.000 2.599 214 V HA 0.316 4.433 4.120 -0.005 0.000 0.300 214 V C 0.603 176.675 176.094 -0.037 0.000 1.034 214 V CA 0.565 62.859 62.300 -0.010 0.000 1.115 214 V CB 0.399 32.166 31.823 -0.093 0.000 0.934 214 V HN 0.779 nan 8.190 nan 0.000 0.485 215 N N 3.247 121.899 118.700 -0.080 0.000 3.157 215 N HA 0.442 5.179 4.740 -0.005 0.000 0.291 215 N C 0.848 176.314 175.510 -0.073 0.000 1.515 215 N CA -0.203 52.826 53.050 -0.035 0.000 0.807 215 N CB 1.060 39.549 38.487 0.004 0.000 1.672 215 N HN 0.376 nan 8.380 nan 0.000 0.592 216 G N -0.399 108.383 108.800 -0.030 0.000 2.448 216 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.219 216 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.219 216 G C 0.997 175.869 174.900 -0.047 0.000 1.127 216 G CA 0.728 45.803 45.100 -0.041 0.000 0.766 216 G HN 0.592 nan 8.290 nan 0.000 0.552 217 K N 0.296 120.676 120.400 -0.033 0.000 2.262 217 K HA 0.002 4.319 4.320 -0.005 0.000 0.200 217 K C 1.886 178.466 176.600 -0.034 0.000 1.049 217 K CA 0.906 57.179 56.287 -0.024 0.000 0.979 217 K CB 0.165 32.660 32.500 -0.008 0.000 0.773 217 K HN 0.449 nan 8.250 nan 0.000 0.474 218 N N -0.431 118.235 118.700 -0.056 0.000 2.220 218 N HA 0.063 4.800 4.740 -0.005 0.000 0.195 218 N C 1.228 176.675 175.510 -0.106 0.000 1.123 218 N CA 0.453 53.468 53.050 -0.059 0.000 0.874 218 N CB 0.225 38.687 38.487 -0.041 0.000 0.995 218 N HN -0.033 nan 8.380 nan 0.000 0.498 219 A N 1.315 124.025 122.820 -0.183 0.000 1.898 219 A HA -0.070 4.247 4.320 -0.005 0.000 0.216 219 A C 2.301 179.876 177.584 -0.014 0.000 1.181 219 A CA 1.192 53.026 52.037 -0.339 0.000 0.620 219 A CB -0.636 18.085 19.000 -0.464 0.000 0.819 219 A HN 0.311 nan 8.150 nan 0.000 0.442 220 R N -0.844 119.668 120.500 0.020 0.000 2.073 220 R HA -0.121 4.216 4.340 -0.005 0.000 0.234 220 R C 2.168 178.547 176.300 0.132 0.000 1.134 220 R CA 2.063 58.223 56.100 0.099 0.000 0.952 220 R CB -0.596 29.726 30.300 0.035 0.000 0.850 220 R HN 0.475 nan 8.270 nan 0.000 0.433 221 T N 1.385 115.979 114.554 0.067 0.000 2.788 221 T HA -0.110 4.237 4.350 -0.005 0.000 0.268 221 T C 1.762 176.503 174.700 0.068 0.000 1.044 221 T CA 1.222 63.352 62.100 0.050 0.000 1.139 221 T CB -0.099 68.779 68.868 0.015 0.000 0.867 221 T HN 0.169 nan 8.240 nan 0.000 0.454 222 L N -0.463 120.822 121.223 0.102 0.000 2.046 222 L HA -0.093 4.244 4.340 -0.005 0.000 0.208 222 L C 2.306 179.294 176.870 0.196 0.000 1.077 222 L CA 1.400 56.319 54.840 0.131 0.000 0.747 222 L CB -0.480 41.712 42.059 0.222 0.000 0.896 222 L HN 0.264 nan 8.230 nan 0.000 0.432 223 Y N 0.494 120.948 120.300 0.256 0.000 2.333 223 Y HA -0.241 4.306 4.550 -0.005 0.000 0.290 223 Y C 2.544 178.463 175.900 0.032 0.000 1.144 223 Y CA 1.144 59.332 58.100 0.145 0.000 1.228 223 Y CB 0.006 38.580 38.460 0.190 0.000 0.985 223 Y HN 0.216 nan 8.280 nan 0.000 0.542 224 Q N 0.260 120.084 119.800 0.041 0.000 2.364 224 Q HA -0.100 4.237 4.340 -0.005 0.000 0.207 224 Q C 0.396 176.324 176.000 -0.120 0.000 0.970 224 Q CA 0.747 56.529 55.803 -0.035 0.000 0.888 224 Q CB -0.375 28.371 28.738 0.014 0.000 0.951 224 Q HN 0.501 nan 8.270 nan 0.000 0.469 225 Q N 0.513 120.227 119.800 -0.143 0.000 2.364 225 Q HA 0.012 4.349 4.340 -0.005 0.000 0.267 225 Q C 1.165 177.051 176.000 -0.189 0.000 0.999 225 Q CA 0.133 55.847 55.803 -0.149 0.000 0.886 225 Q CB 0.620 29.265 28.738 -0.155 0.000 1.243 225 Q HN 0.147 nan 8.270 nan 0.000 0.415 226 R N 2.021 122.442 120.500 -0.131 0.000 2.152 226 R HA -0.121 4.216 4.340 -0.005 0.000 0.232 226 R C 0.275 176.509 176.300 -0.110 0.000 1.117 226 R CA 1.730 57.761 56.100 -0.116 0.000 0.981 226 R CB 0.336 30.594 30.300 -0.071 0.000 0.870 226 R HN 0.531 nan 8.270 nan 0.000 0.451 227 D N -0.148 120.198 120.400 -0.089 0.000 2.424 227 D HA 0.098 4.735 4.640 -0.005 0.000 0.220 227 D C -0.742 175.588 176.300 0.051 0.000 1.150 227 D CA 0.033 54.026 54.000 -0.011 0.000 0.831 227 D CB 0.946 41.776 40.800 0.050 0.000 0.981 227 D HN -0.009 nan 8.370 nan 0.000 0.500 228 V N 1.525 121.360 119.914 -0.131 0.000 2.383 228 V HA 0.172 4.289 4.120 -0.005 0.000 0.275 228 V C 0.530 176.487 176.094 -0.228 0.000 1.036 228 V CA -0.353 61.861 62.300 -0.143 0.000 0.889 228 V CB 1.340 32.985 31.823 -0.297 0.000 0.985 228 V HN 0.021 nan 8.190 nan 0.000 0.459 229 N N 3.395 122.071 118.700 -0.040 0.000 2.235 229 N HA 0.529 5.266 4.740 -0.005 0.000 0.231 229 N C 0.424 175.981 175.510 0.078 0.000 1.177 229 N CA 0.358 53.425 53.050 0.029 0.000 0.874 229 N CB 1.171 39.697 38.487 0.064 0.000 1.097 229 N HN 0.938 nan 8.380 nan 0.000 0.518 230 G N 0.217 108.917 108.800 -0.167 0.000 2.270 230 G HA2 0.073 4.030 3.960 -0.005 0.000 0.268 230 G HA3 0.073 4.030 3.960 -0.005 0.000 0.268 230 G C -1.950 172.480 174.900 -0.784 0.000 1.312 230 G CA -1.017 43.780 45.100 -0.505 0.000 1.050 230 G HN 0.026 nan 8.290 nan 0.000 0.474 231 F N -0.816 119.237 119.950 0.173 0.000 2.591 231 F HA 0.702 5.226 4.527 -0.005 0.000 0.309 231 F C -0.314 175.549 175.800 0.105 0.000 1.098 231 F CA -0.778 57.319 58.000 0.161 0.000 0.937 231 F CB 2.178 41.269 39.000 0.152 0.000 1.250 231 F HN 0.503 nan 8.300 nan 0.000 0.447 232 L N 3.887 125.259 121.223 0.248 0.000 2.276 232 L HA 0.757 5.094 4.340 -0.005 0.000 0.286 232 L C -1.242 175.707 176.870 0.132 0.000 1.024 232 L CA -0.489 54.433 54.840 0.136 0.000 0.826 232 L CB 0.937 43.024 42.059 0.046 0.000 1.211 232 L HN 0.381 nan 8.230 nan 0.000 0.422 233 V N 6.180 126.192 119.914 0.163 0.000 2.357 233 V HA 0.618 4.735 4.120 -0.005 0.000 0.284 233 V C 0.785 176.941 176.094 0.103 0.000 1.018 233 V CA 0.082 62.483 62.300 0.167 0.000 0.841 233 V CB 0.671 32.688 31.823 0.325 0.000 0.991 233 V HN 0.875 nan 8.190 nan 0.000 0.437 234 G N 3.447 112.298 108.800 0.085 0.000 2.549 234 G HA2 0.236 4.193 3.960 -0.005 0.000 0.219 234 G HA3 0.236 4.193 3.960 -0.005 0.000 0.219 234 G C 1.430 176.386 174.900 0.094 0.000 1.677 234 G CA 0.679 45.825 45.100 0.078 0.000 0.929 234 G HN 0.841 nan 8.290 nan 0.000 0.549 235 G N 0.931 109.775 108.800 0.075 0.000 2.469 235 G HA2 0.021 3.978 3.960 -0.005 0.000 0.219 235 G HA3 0.021 3.978 3.960 -0.005 0.000 0.219 235 G C 1.914 176.867 174.900 0.089 0.000 1.150 235 G CA 1.774 46.915 45.100 0.068 0.000 0.763 235 G HN 0.809 nan 8.290 nan 0.000 0.561 236 A N 0.836 123.725 122.820 0.115 0.000 2.209 236 A HA 0.180 4.497 4.320 -0.005 0.000 0.212 236 A C 2.516 180.245 177.584 0.241 0.000 1.158 236 A CA 1.826 53.956 52.037 0.155 0.000 0.742 236 A CB -0.383 18.704 19.000 0.145 0.000 0.790 236 A HN 0.697 nan 8.150 nan 0.000 0.472 237 S N -0.666 115.158 115.700 0.207 0.000 2.562 237 S HA 0.124 4.591 4.470 -0.005 0.000 0.221 237 S C 1.213 175.977 174.600 0.273 0.000 0.975 237 S CA 0.462 58.736 58.200 0.123 0.000 0.918 237 S CB -0.421 62.703 63.200 -0.127 0.000 0.772 237 S HN 0.431 nan 8.310 nan 0.000 0.531 238 L N 0.333 121.643 121.223 0.146 0.000 2.611 238 L HA 0.379 4.716 4.340 -0.005 0.000 0.229 238 L C 0.345 177.208 176.870 -0.012 0.000 1.137 238 L CA 0.110 54.920 54.840 -0.050 0.000 0.901 238 L CB -0.094 41.886 42.059 -0.131 0.000 1.098 238 L HN 0.163 nan 8.230 nan 0.000 0.456 239 K N -0.949 119.520 120.400 0.114 0.000 2.443 239 K HA 0.368 4.685 4.320 -0.005 0.000 0.251 239 K C -1.981 174.734 176.600 0.191 0.000 0.972 239 K CA -1.833 54.516 56.287 0.104 0.000 0.833 239 K CB 1.774 34.329 32.500 0.091 0.000 1.317 239 K HN -0.424 nan 8.250 nan 0.000 0.441 240 P HA -0.252 nan 4.420 nan 0.000 0.217 240 P C 0.693 178.117 177.300 0.207 0.000 1.148 240 P CA 1.274 64.476 63.100 0.170 0.000 0.828 240 P CB 0.144 31.900 31.700 0.093 0.000 0.783 241 E N -1.300 119.000 120.200 0.166 0.000 2.463 241 E HA -0.204 4.143 4.350 -0.005 0.000 0.201 241 E C 1.600 178.303 176.600 0.172 0.000 1.045 241 E CA 0.325 56.804 56.400 0.132 0.000 0.872 241 E CB -1.158 28.595 29.700 0.089 0.000 0.797 241 E HN 0.181 nan 8.360 nan 0.000 0.538 242 F N 1.987 122.020 119.950 0.139 0.000 2.192 242 F HA -0.206 4.318 4.527 -0.005 0.000 0.301 242 F C 1.915 177.753 175.800 0.063 0.000 1.079 242 F CA 1.226 59.297 58.000 0.119 0.000 1.303 242 F CB -0.102 39.034 39.000 0.227 0.000 1.024 242 F HN -0.109 nan 8.300 nan 0.000 0.494 243 V N 0.183 120.151 119.914 0.090 0.000 2.490 243 V HA -0.275 3.842 4.120 -0.005 0.000 0.250 243 V C 1.983 178.009 176.094 -0.113 0.000 1.061 243 V CA 2.071 64.346 62.300 -0.042 0.000 1.064 243 V CB -0.697 31.195 31.823 0.116 0.000 0.670 243 V HN 0.293 nan 8.190 nan 0.000 0.461 244 D N 0.071 120.433 120.400 -0.063 0.000 2.183 244 D HA -0.057 4.580 4.640 -0.005 0.000 0.203 244 D C 2.078 178.301 176.300 -0.129 0.000 0.969 244 D CA 1.097 55.057 54.000 -0.066 0.000 0.842 244 D CB -0.004 40.782 40.800 -0.024 0.000 0.957 244 D HN 0.411 nan 8.370 nan 0.000 0.484 245 I N 0.880 121.326 120.570 -0.208 0.000 2.315 245 I HA -0.206 3.961 4.170 -0.005 0.000 0.248 245 I C 2.400 178.355 176.117 -0.270 0.000 1.117 245 I CA 0.635 61.784 61.300 -0.252 0.000 1.404 245 I CB -0.126 37.696 38.000 -0.297 0.000 1.071 245 I HN -0.075 nan 8.210 nan 0.000 0.419 246 I N 0.733 121.041 120.570 -0.437 0.000 2.163 246 I HA -0.311 3.856 4.170 -0.005 0.000 0.243 246 I C 2.496 178.542 176.117 -0.117 0.000 1.085 246 I CA 1.538 62.630 61.300 -0.346 0.000 1.347 246 I CB -0.340 37.402 38.000 -0.431 0.000 1.044 246 I HN 0.124 nan 8.210 nan 0.000 0.408 247 K N 0.805 121.155 120.400 -0.083 0.000 2.283 247 K HA -0.055 4.262 4.320 -0.005 0.000 0.202 247 K C 1.975 178.528 176.600 -0.079 0.000 1.048 247 K CA 1.036 57.324 56.287 0.001 0.000 0.948 247 K CB -0.066 32.425 32.500 -0.015 0.000 0.742 247 K HN 0.318 nan 8.250 nan 0.000 0.458 248 A N 0.506 123.268 122.820 -0.096 0.000 2.209 248 A HA -0.059 4.258 4.320 -0.005 0.000 0.212 248 A C 1.255 178.702 177.584 -0.228 0.000 1.158 248 A CA 1.280 53.263 52.037 -0.090 0.000 0.742 248 A CB -0.559 18.424 19.000 -0.028 0.000 0.790 248 A HN 0.377 nan 8.150 nan 0.000 0.472 249 T N -0.305 114.014 114.554 -0.392 0.000 3.820 249 T HA 0.406 4.753 4.350 -0.005 0.000 0.224 249 T C 0.013 174.107 174.700 -1.010 0.000 0.869 249 T CA -0.141 61.341 62.100 -1.030 0.000 0.932 249 T CB -0.995 67.526 68.868 -0.579 0.000 1.259 249 T HN 0.738 nan 8.240 nan 0.000 0.676 250 Q N 0.000 119.389 119.800 -0.685 0.000 2.315 250 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 250 Q CA 0.000 55.614 55.803 -0.315 0.000 1.022 250 Q CB 0.000 28.419 28.738 -0.532 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481